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*****************
* O R C A *
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,#####'' ,,,,##########,,,, '''####''' '####
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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 14:13:49 2026
* Host name: algochem-pc1
* Process ID: 71247
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,17}
***********************************
***************************************
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 .... 78
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 .... 143
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.4788 0.450958
2. B(C 2,C 1) 1.4685 0.468344
3. B(C 3,C 2) 1.5304 0.373005
4. B(C 4,C 3) 1.5069 0.406626
5. B(C 5,C 4) 1.5077 0.405430
6. B(C 6,C 5) 1.5264 0.378487
7. B(C 7,C 2) 1.4790 0.450606
8. B(C 7,C 6) 1.5371 0.363913
9. B(C 8,C 7) 1.4933 0.427507
10. B(C 9,C 8) 1.4744 0.458275
11. B(C 9,C 0) 1.3154 0.821935
12. B(H 10,C 0) 1.0852 0.366546
13. B(H 11,C 1) 1.1288 0.312251
14. B(H 12,C 1) 1.1120 0.332138
15. B(H 13,C 2) 1.1311 0.309647
16. B(H 14,C 3) 1.1022 0.344370
17. B(H 15,C 3) 1.0926 0.356696
18. B(H 16,C 4) 1.1090 0.335767
19. B(H 17,C 4) 1.0944 0.354338
20. B(H 18,C 5) 1.1035 0.342734
21. B(H 19,C 5) 1.1039 0.342150
22. B(H 20,C 6) 1.0918 0.357664
23. B(H 21,C 6) 1.1041 0.341909
24. B(H 22,C 7) 1.1311 0.309688
25. B(H 23,C 8) 1.1300 0.310871
26. B(H 24,C 8) 1.1276 0.313595
27. B(H 25,C 9) 1.0842 0.367849
28. A(C 1,C 0,H 10) 117.1676 0.335550
29. A(C 9,C 0,H 10) 119.6652 0.371431
30. A(C 1,C 0,C 9) 123.1672 0.431234
31. A(H 11,C 1,H 12) 102.9187 0.280887
32. A(C 2,C 1,H 12) 110.8473 0.332184
33. A(C 2,C 1,H 11) 114.5331 0.328809
34. A(C 0,C 1,H 11) 105.5974 0.326764
35. A(C 0,C 1,C 2) 116.0261 0.390325
36. A(C 0,C 1,H 12) 105.7519 0.330111
37. A(C 7,C 2,H 13) 109.5424 0.326272
38. A(C 1,C 2,H 13) 110.1271 0.328355
39. A(C 3,C 2,H 13) 101.4505 0.316336
40. A(C 1,C 2,C 7) 119.5598 0.390272
41. A(C 1,C 2,C 3) 106.7732 0.377656
42. A(C 3,C 2,C 7) 107.7833 0.375145
43. A(H 14,C 3,H 15) 109.0562 0.288380
44. A(C 4,C 3,H 15) 112.2760 0.328363
45. A(C 2,C 3,H 14) 108.4868 0.321871
46. A(C 2,C 3,C 4) 112.2292 0.368570
47. A(C 4,C 3,H 14) 106.6298 0.326465
48. A(C 2,C 3,H 15) 108.0633 0.323732
49. A(C 5,C 4,H 16) 105.9575 0.324952
50. A(C 3,C 4,H 16) 105.2575 0.325109
51. A(C 3,C 4,C 5) 113.5200 0.373895
52. A(H 16,C 4,H 17) 106.3507 0.286944
53. A(C 5,C 4,H 17) 113.8731 0.327844
54. A(C 3,C 4,H 17) 111.0884 0.328003
55. A(C 4,C 5,C 6) 107.5519 0.369308
56. A(H 18,C 5,H 19) 109.9652 0.286297
57. A(C 6,C 5,H 19) 107.5500 0.322300
58. A(C 4,C 5,H 19) 113.6846 0.325960
59. A(C 6,C 5,H 18) 109.5844 0.322390
60. A(C 4,C 5,H 18) 108.4271 0.326051
61. A(H 20,C 6,H 21) 111.2100 0.288179
62. A(C 5,C 6,H 21) 109.5350 0.322263
63. A(C 7,C 6,H 20) 111.2599 0.322568
64. A(C 5,C 6,H 20) 110.8567 0.324653
65. A(C 7,C 6,H 21) 106.1109 0.320199
66. A(C 5,C 6,C 7) 107.6970 0.362537
67. A(C 8,C 7,H 22) 104.1900 0.323470
68. A(C 6,C 7,H 22) 101.6152 0.315077
69. A(C 2,C 7,H 22) 109.7601 0.326279
70. A(C 6,C 7,C 8) 110.0744 0.370182
71. A(C 2,C 7,C 8) 116.9439 0.384115
72. A(C 2,C 7,C 6) 112.7879 0.373551
73. A(H 23,C 8,H 24) 103.3230 0.278219
74. A(C 7,C 8,C 9) 114.1377 0.385244
75. A(C 9,C 8,H 24) 106.8079 0.327864
76. A(C 7,C 8,H 24) 109.7944 0.324136
77. A(C 9,C 8,H 23) 109.7050 0.327393
78. A(C 7,C 8,H 23) 112.3751 0.323673
79. A(C 0,C 9,C 8) 123.1627 0.432484
80. A(C 8,C 9,H 25) 118.4316 0.336649
81. A(C 0,C 9,H 25) 118.4057 0.371658
82. D(C 2,C 1,C 0,H 10) -171.4644 0.014997
83. D(H 11,C 1,C 0,H 10) -43.4358 0.014997
84. D(H 11,C 1,C 0,C 9) 136.5639 0.014997
85. D(C 2,C 1,C 0,C 9) 8.5353 0.014997
86. D(H 12,C 1,C 0,C 9) -114.7785 0.014997
87. D(C 7,C 2,C 1,H 12) 124.6633 0.017331
88. D(C 3,C 2,C 1,C 0) 126.5763 0.017331
89. D(C 3,C 2,C 1,H 11) 3.0869 0.017331
90. D(C 7,C 2,C 1,H 11) -119.4379 0.017331
91. D(C 3,C 2,C 1,H 12) -112.8119 0.017331
92. D(C 7,C 2,C 1,C 0) 4.0515 0.017331
93. D(H 14,C 3,C 2,C 1) 67.9028 0.011112
94. D(C 4,C 3,C 2,C 7) -44.9139 0.011112
95. D(C 4,C 3,C 2,C 1) -174.5405 0.011112
96. D(C 4,C 3,C 2,H 13) 70.1350 0.011112
97. D(H 14,C 3,C 2,H 13) -47.4217 0.011112
98. D(H 14,C 3,C 2,C 7) -162.4706 0.011112
99. D(H 16,C 4,C 3,H 14) -65.6188 0.013104
100. D(C 5,C 4,C 3,H 15) -61.6763 0.013104
101. D(H 16,C 4,C 3,C 2) 175.7244 0.013104
102. D(C 5,C 4,C 3,H 14) 178.9450 0.013104
103. D(C 5,C 4,C 3,C 2) 60.2881 0.013104
104. D(H 16,C 4,C 3,H 15) 53.7599 0.013104
105. D(H 18,C 5,C 4,H 17) 2.8402 0.013030
106. D(H 18,C 5,C 4,H 16) 119.3753 0.013030
107. D(H 18,C 5,C 4,C 3) -125.6035 0.013030
108. D(C 6,C 5,C 4,H 17) 121.2612 0.013030
109. D(C 6,C 5,C 4,H 16) -122.2038 0.013030
110. D(C 6,C 5,C 4,C 3) -7.1826 0.013030
111. D(C 7,C 6,C 5,H 18) 64.8648 0.011422
112. D(C 7,C 6,C 5,C 4) -52.8079 0.011422
113. D(H 20,C 6,C 5,H 19) -53.6929 0.011422
114. D(H 20,C 6,C 5,H 18) -173.2062 0.011422
115. D(H 20,C 6,C 5,C 4) 69.1211 0.011422
116. D(C 7,C 6,C 5,H 19) -175.6220 0.011422
117. D(C 8,C 7,C 6,H 20) 80.2512 0.010609
118. D(C 8,C 7,C 6,C 5) -158.0701 0.010609
119. D(C 2,C 7,C 6,H 21) -173.4376 0.010609
120. D(C 2,C 7,C 6,H 20) -52.3426 0.010609
121. D(C 2,C 7,C 6,C 5) 69.3361 0.010609
122. D(C 8,C 7,C 2,H 13) 104.4606 0.016039
123. D(C 8,C 7,C 2,C 3) -145.9623 0.016039
124. D(C 8,C 7,C 2,C 1) -23.9350 0.016039
125. D(C 6,C 7,C 2,H 13) -126.4027 0.016039
126. D(C 6,C 7,C 2,C 3) -16.8255 0.016039
127. D(C 8,C 7,C 6,H 21) -40.8438 0.010609
128. D(C 6,C 7,C 2,C 1) 105.2018 0.016039
129. D(H 23,C 8,C 7,H 22) 26.5980 0.014451
130. D(H 23,C 8,C 7,C 6) 134.8689 0.014451
131. D(H 23,C 8,C 7,C 2) -94.7147 0.014451
132. D(C 9,C 8,C 7,H 22) 152.3329 0.014451
133. D(C 9,C 8,C 7,C 6) -99.3962 0.014451
134. D(C 9,C 8,C 7,C 2) 31.0202 0.014451
135. D(H 25,C 9,C 8,H 23) -72.8964 0.015484
136. D(H 25,C 9,C 8,C 7) 159.9769 0.015484
137. D(C 0,C 9,C 8,H 24) -141.5580 0.015484
138. D(C 0,C 9,C 8,H 23) 107.1032 0.015484
139. D(C 0,C 9,C 8,C 7) -20.0235 0.015484
140. D(H 25,C 9,C 0,H 10) -0.0008 0.049109
141. D(H 25,C 9,C 0,C 1) 179.9995 0.049109
142. D(C 8,C 9,C 0,H 10) 179.9996 0.049109
143. D(C 8,C 9,C 0,C 1) -0.0001 0.049109
-----------------------------------------------------------------
Number of atoms .... 26
Number of degrees of freedom .... 143
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.425201 0.868490 -0.350628
C -1.206506 1.631765 -0.005795
C -0.079956 0.846404 0.514262
C 1.135286 1.191837 -0.349471
C 2.337491 0.351397 -0.004244
C 2.111927 -1.127425 -0.192500
C 0.634277 -1.330008 -0.517372
C -0.185320 -0.627474 0.576924
C -1.560846 -1.205527 0.637780
C -2.582761 -0.404892 -0.061112
H -3.215405 1.403608 -0.867175
H -0.965581 2.248217 -0.920210
H -1.529075 2.398020 0.732685
H 0.240435 1.246036 1.522730
H 1.416304 2.239545 -0.154306
H 0.845744 1.089556 -1.398016
H 3.115046 0.637511 -0.741488
H 2.734031 0.617116 0.980561
H 2.356469 -1.640729 0.753190
H 2.697602 -1.563472 -1.020440
H 0.395841 -0.933773 -1.506451
H 0.384325 -2.403086 -0.446044
H 0.316803 -1.007128 1.516614
H -1.895450 -1.408958 1.697776
H -1.566673 -2.228171 0.162660
H -3.508809 -0.888858 -0.350440
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.582966 1.641208 -0.662591
1 C 6.0000 0 12.011 -2.279966 3.083589 -0.010951
2 C 6.0000 0 12.011 -0.151095 1.599472 0.971814
3 C 6.0000 0 12.011 2.145380 2.252246 -0.660404
4 C 6.0000 0 12.011 4.417218 0.664044 -0.008020
5 C 6.0000 0 12.011 3.990964 -2.130524 -0.363772
6 C 6.0000 0 12.011 1.198610 -2.513351 -0.977691
7 C 6.0000 0 12.011 -0.350204 -1.185754 1.090228
8 C 6.0000 0 12.011 -2.949571 -2.278116 1.205230
9 C 6.0000 0 12.011 -4.880711 -0.765135 -0.115485
10 H 1.0000 0 1.008 -6.076235 2.652435 -1.638723
11 H 1.0000 0 1.008 -1.824684 4.248514 -1.738945
12 H 1.0000 0 1.008 -2.889533 4.531601 1.384574
13 H 1.0000 0 1.008 0.454356 2.354667 2.877543
14 H 1.0000 0 1.008 2.676427 4.232127 -0.291596
15 H 1.0000 0 1.008 1.598225 2.058962 -2.641867
16 H 1.0000 0 1.008 5.886584 1.204721 -1.401209
17 H 1.0000 0 1.008 5.166570 1.166180 1.852992
18 H 1.0000 0 1.008 4.453081 -3.100528 1.423323
19 H 1.0000 0 1.008 5.097729 -2.954534 -1.928352
20 H 1.0000 0 1.008 0.748031 -1.764575 -2.846780
21 H 1.0000 0 1.008 0.726269 -4.541174 -0.842901
22 H 1.0000 0 1.008 0.598671 -1.903196 2.865985
23 H 1.0000 0 1.008 -3.581881 -2.662545 3.208332
24 H 1.0000 0 1.008 -2.960583 -4.210633 0.307383
25 H 1.0000 0 1.008 -6.630688 -1.679698 -0.662236
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.478754890622 0.00000000 0.00000000
C 2 1 0 1.468457042637 116.02611705 0.00000000
C 3 2 1 1.530415555116 106.77324822 126.57625644
C 4 3 2 1.506923334863 112.22916470 185.45945538
C 5 4 3 1.507724758474 113.52001609 60.28813672
C 6 5 4 1.526443975642 107.55185867 352.81743120
C 3 2 1 1.478967361920 119.55975507 4.05146276
C 8 3 2 1.493291833575 116.94388603 336.06504901
C 1 2 3 1.315350290143 123.16722899 8.53533569
H 1 2 3 1.085170234917 117.16758896 188.53563155
H 2 1 3 1.128810310085 105.59736215 128.02852598
H 2 1 3 1.112002785602 105.75185375 236.68620540
H 3 2 1 1.131089667236 110.12711501 235.92337885
H 4 3 2 1.102158131492 108.48676745 67.90277692
H 4 3 2 1.092585278022 108.06334427 309.79386705
H 5 4 3 1.109045406896 105.25754601 175.72437261
H 5 4 3 1.094390902094 111.08842976 290.42883723
H 6 5 4 1.103454286448 108.42709822 234.39652585
H 6 5 4 1.103918853646 113.68455576 111.77042163
H 7 6 5 1.091847594476 110.85670254 69.12113732
H 7 6 5 1.104110537932 109.53501449 192.21306366
H 8 3 2 1.131053474839 109.76007160 217.71935574
H 9 8 3 1.130015720507 112.37513499 265.28526602
H 9 8 3 1.127640775719 109.79435974 150.89105038
H 10 1 2 1.084204168524 118.40570993 179.99948990
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.794441762473 0.00000000 0.00000000
C 2 1 0 2.774981650012 116.02611705 0.00000000
C 3 2 1 2.892066270263 106.77324822 126.57625644
C 4 3 2 2.847672407706 112.22916470 185.45945538
C 5 4 3 2.849186878849 113.52001609 60.28813672
C 6 5 4 2.884561072737 107.55185867 352.81743120
C 3 2 1 2.794843275036 119.55975507 4.05146276
C 8 3 2 2.821912603477 116.94388603 336.06504901
C 1 2 3 2.485651818545 123.16722899 8.53533569
H 1 2 3 2.050674552675 117.16758896 188.53563155
H 2 1 3 2.133142343207 105.59736215 128.02852598
H 2 1 3 2.101380724945 105.75185375 236.68620540
H 3 2 1 2.137449703985 110.12711501 235.92337885
H 4 3 2 2.082777024793 108.48676745 67.90277692
H 4 3 2 2.064686953415 108.06334427 309.79386705
H 5 4 3 2.095792089117 105.25754601 175.72437261
H 5 4 3 2.068099088413 111.08842976 290.42883723
H 6 5 4 2.085226402688 108.42709822 234.39652585
H 6 5 4 2.086104307462 113.68455576 111.77042163
H 7 6 5 2.063292933539 110.85670254 69.12113732
H 7 6 5 2.086466538268 109.53501449 192.21306366
H 8 3 2 2.137381310265 109.76007160 217.71935574
H 9 8 3 2.135420238784 112.37513499 265.28526602
H 9 8 3 2.130932243552 109.79435974 150.89105038
H 10 1 2 2.048848951765 118.40570993 179.99948990
---------------------
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
Atom 24H basis set group => 2
Atom 25H 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
Atom 24H basis set group => 2
Atom 25H 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5565
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 14074
la=0 lb=0: 1864 shell pairs
la=1 lb=0: 2103 shell pairs
la=1 lb=1: 619 shell pairs
la=2 lb=0: 586 shell pairs
la=2 lb=1: 340 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.38
MB left = 4085.62
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 565.643554829468 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.110e-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 ... 110130
Total number of batches ... 1734
Average number of points per batch ... 63
Average number of grid points per atom ... 4236
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: 29.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 666
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 76
Basis Dimension Dim .... 220
Nuclear Repulsion ENuc .... 565.6435548295 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.0 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 75.985991888
EX = -55.975213500
EC = -2.536312808
EX+EC = -58.511526308
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.7 sec
Maximum memory used throughout the entire GUESS-calculation: 13.4 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 -389.5611360262960261 0.00e+00 1.07e-02 6.48e-02 1.43e-01 0.700 0.3
2 -389.6967290003967719 -1.36e-01 7.64e-03 3.64e-02 6.60e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.7415416390716700 -4.48e-02 3.23e-03 1.32e-02 1.79e-02 0.700 0.2
4 -389.7686630394412077 -2.71e-02 5.47e-03 3.35e-02 1.06e-02 0.000 0.2
5 -389.8312899816708068 -6.26e-02 1.38e-03 7.85e-03 6.01e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.8319822915817667 -6.92e-04 5.33e-04 3.38e-03 1.51e-03 0.3
*** Restarting incremental Fock matrix formation ***
7 -389.8320332701758844 -5.10e-05 3.73e-04 2.30e-03 2.05e-04 0.2
8 -389.8320345157605971 -1.25e-06 9.89e-05 6.16e-04 1.98e-04 0.2
9 -389.8320378531669803 -3.34e-06 1.03e-04 6.24e-04 6.71e-05 0.2
10 -389.8320381537751018 -3.01e-07 3.66e-05 2.16e-04 6.35e-05 0.2
11 -389.8320383298970455 -1.76e-07 2.41e-05 1.74e-04 6.71e-05 0.2
12 -389.8320382917206643 3.82e-08 1.62e-05 1.19e-04 8.50e-05 0.2
13 -389.8320383592118787 -6.75e-08 6.78e-06 4.13e-05 7.11e-06 0.2
14 -389.8320383645024094 -5.29e-09 3.48e-06 1.81e-05 6.52e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.83203835978702 Eh -10607.86906 eV
Components:
Nuclear Repulsion : 565.64355482946792 Eh 15391.94364 eV
Electronic Energy : -955.47559318925494 Eh -25999.81270 eV
One Electron Energy: -1646.76101127861193 Eh -44810.64525 eV
Two Electron Energy: 691.28541808935699 Eh 18810.83255 eV
Virial components:
Potential Energy : -775.66188860699685 Eh -21106.83304 eV
Kinetic Energy : 385.82985024720983 Eh 10498.96398 eV
Virial Ratio : 2.01037293540148
DFT components:
N(Alpha) : 38.000079624239 electrons
N(Beta) : 38.000079624239 electrons
N(Total) : 76.000159248477 electrons
E(X) : -57.255716588539 Eh
E(C) : -2.534751826614 Eh
E(XC) : -59.790468415152 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.2905e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8120e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.4802e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5095e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.5238e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.8541e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.888053 -269.0676
1 2.0000 -9.888014 -269.0666
2 2.0000 -9.887679 -269.0574
3 2.0000 -9.887594 -269.0551
4 2.0000 -9.883288 -268.9379
5 2.0000 -9.882507 -268.9167
6 2.0000 -9.881980 -268.9023
7 2.0000 -9.881453 -268.8880
8 2.0000 -9.876471 -268.7524
9 2.0000 -9.874462 -268.6978
10 2.0000 -0.781231 -21.2584
11 2.0000 -0.724266 -19.7083
12 2.0000 -0.691950 -18.8289
13 2.0000 -0.659750 -17.9527
14 2.0000 -0.630564 -17.1585
15 2.0000 -0.564491 -15.3606
16 2.0000 -0.543706 -14.7950
17 2.0000 -0.529709 -14.4141
18 2.0000 -0.469043 -12.7633
19 2.0000 -0.458103 -12.4656
20 2.0000 -0.430736 -11.7209
21 2.0000 -0.418588 -11.3904
22 2.0000 -0.404457 -11.0058
23 2.0000 -0.402357 -10.9487
24 2.0000 -0.368193 -10.0190
25 2.0000 -0.361780 -9.8445
26 2.0000 -0.349640 -9.5142
27 2.0000 -0.342252 -9.3131
28 2.0000 -0.318592 -8.6693
29 2.0000 -0.313307 -8.5255
30 2.0000 -0.311843 -8.4857
31 2.0000 -0.308698 -8.4001
32 2.0000 -0.287988 -7.8365
33 2.0000 -0.281558 -7.6616
34 2.0000 -0.263287 -7.1644
35 2.0000 -0.242839 -6.6080
36 2.0000 -0.234717 -6.3870
37 2.0000 -0.201220 -5.4755
38 0.0000 0.002028 0.0552
39 0.0000 0.016208 0.4410
40 0.0000 0.040522 1.1027
41 0.0000 0.051362 1.3976
42 0.0000 0.057774 1.5721
43 0.0000 0.074079 2.0158
44 0.0000 0.083099 2.2612
45 0.0000 0.085630 2.3301
46 0.0000 0.096013 2.6127
47 0.0000 0.100867 2.7447
48 0.0000 0.118674 3.2293
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.111954
1 C : 0.175866
2 C : -0.054907
3 C : -0.009240
4 C : 0.016858
5 C : 0.032213
6 C : 0.048043
7 C : -0.144728
8 C : 0.135026
9 C : -0.100733
10 H : -0.018396
11 H : 0.010504
12 H : 0.015197
13 H : -0.006184
14 H : 0.009220
15 H : -0.004708
16 H : 0.001165
17 H : 0.001794
18 H : 0.001122
19 H : 0.003981
20 H : 0.002008
21 H : 0.000324
22 H : -0.007790
23 H : 0.023134
24 H : 0.000959
25 H : -0.018775
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.182619 s : 3.182619
pz : 1.002016 p : 2.894022
px : 0.927833
py : 0.964174
dz2 : 0.002525 d : 0.035313
dxz : 0.004229
dyz : 0.008265
dx2y2 : 0.008698
dxy : 0.011596
1 C s : 2.824678 s : 2.824678
pz : 0.969753 p : 2.963539
px : 0.960054
py : 1.033733
dz2 : 0.004702 d : 0.035916
dxz : 0.006853
dyz : 0.008930
dx2y2 : 0.007588
dxy : 0.007844
2 C s : 3.022262 s : 3.022262
pz : 1.026208 p : 2.989280
px : 0.984843
py : 0.978229
dz2 : 0.008051 d : 0.043365
dxz : 0.007646
dyz : 0.008168
dx2y2 : 0.009618
dxy : 0.009882
3 C s : 2.973095 s : 2.973095
pz : 1.025404 p : 2.999584
px : 0.967116
py : 1.007064
dz2 : 0.009942 d : 0.036561
dxz : 0.007872
dyz : 0.002544
dx2y2 : 0.008964
dxy : 0.007239
4 C s : 2.932884 s : 2.932884
pz : 0.987273 p : 3.015737
px : 1.034863
py : 0.993601
dz2 : 0.005621 d : 0.034521
dxz : 0.007221
dyz : 0.005792
dx2y2 : 0.008218
dxy : 0.007669
5 C s : 2.957821 s : 2.957821
pz : 0.968436 p : 2.976040
px : 0.991811
py : 1.015793
dz2 : 0.005219 d : 0.033925
dxz : 0.006346
dyz : 0.007388
dx2y2 : 0.007837
dxy : 0.007135
6 C s : 2.968832 s : 2.968832
pz : 1.014246 p : 2.948592
px : 0.984224
py : 0.950122
dz2 : 0.009078 d : 0.034534
dxz : 0.006931
dyz : 0.004214
dx2y2 : 0.008665
dxy : 0.005647
7 C s : 3.033182 s : 3.033182
pz : 1.024844 p : 3.068521
px : 1.022999
py : 1.020679
dz2 : 0.007495 d : 0.043025
dxz : 0.007926
dyz : 0.008194
dx2y2 : 0.010075
dxy : 0.009335
8 C s : 2.881488 s : 2.881488
pz : 0.984264 p : 2.948195
px : 0.966903
py : 0.997028
dz2 : 0.006896 d : 0.035291
dxz : 0.007933
dyz : 0.004857
dx2y2 : 0.008777
dxy : 0.006828
9 C s : 3.172197 s : 3.172197
pz : 0.995273 p : 2.893563
px : 0.906149
py : 0.992141
dz2 : 0.004379 d : 0.034973
dxz : 0.002996
dyz : 0.007629
dx2y2 : 0.009274
dxy : 0.010696
10 H s : 0.995486 s : 0.995486
pz : 0.007148 p : 0.022910
px : 0.009214
py : 0.006548
11 H s : 0.967271 s : 0.967271
pz : 0.010436 p : 0.022225
px : 0.004604
py : 0.007185
12 H s : 0.961475 s : 0.961475
pz : 0.008744 p : 0.023327
px : 0.005658
py : 0.008924
13 H s : 0.985314 s : 0.985314
pz : 0.011044 p : 0.020870
px : 0.004911
py : 0.004915
14 H s : 0.969042 s : 0.969042
pz : 0.004693 p : 0.021738
px : 0.004923
py : 0.012121
15 H s : 0.981914 s : 0.981914
pz : 0.012750 p : 0.022793
px : 0.004755
py : 0.005288
16 H s : 0.976193 s : 0.976193
pz : 0.008298 p : 0.022641
px : 0.008893
py : 0.005450
17 H s : 0.975638 s : 0.975638
pz : 0.011714 p : 0.022568
px : 0.006278
py : 0.004577
18 H s : 0.976555 s : 0.976555
pz : 0.010704 p : 0.022323
px : 0.004954
py : 0.006665
19 H s : 0.974101 s : 0.974101
pz : 0.009282 p : 0.021918
px : 0.007149
py : 0.005487
20 H s : 0.975090 s : 0.975090
pz : 0.011844 p : 0.022901
px : 0.004891
py : 0.006166
21 H s : 0.977593 s : 0.977593
pz : 0.004508 p : 0.022083
px : 0.005076
py : 0.012499
22 H s : 0.987061 s : 0.987061
pz : 0.010082 p : 0.020728
px : 0.005817
py : 0.004829
23 H s : 0.955116 s : 0.955116
pz : 0.011817 p : 0.021750
px : 0.004662
py : 0.005271
24 H s : 0.976667 s : 0.976667
pz : 0.006604 p : 0.022374
px : 0.004390
py : 0.011380
25 H s : 0.995644 s : 0.995644
pz : 0.005706 p : 0.023131
px : 0.011184
py : 0.006241
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.051751
1 C : -0.041251
2 C : -0.046132
3 C : -0.033610
4 C : -0.051805
5 C : -0.046464
6 C : -0.031110
7 C : -0.044377
8 C : -0.044384
9 C : -0.057423
10 H : 0.022141
11 H : 0.036255
12 H : 0.041920
13 H : 0.031715
14 H : 0.025451
15 H : 0.019356
16 H : 0.031371
17 H : 0.023059
18 H : 0.023487
19 H : 0.023956
20 H : 0.021250
21 H : 0.022342
22 H : 0.032589
23 H : 0.037324
24 H : 0.034578
25 H : 0.021512
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.859943 s : 2.859943
pz : 1.003010 p : 3.097718
px : 1.015090
py : 1.079618
dz2 : 0.006291 d : 0.094091
dxz : 0.009750
dyz : 0.019653
dx2y2 : 0.025237
dxy : 0.033160
1 C s : 2.824078 s : 2.824078
pz : 1.046914 p : 3.120886
px : 1.036782
py : 1.037189
dz2 : 0.011956 d : 0.096287
dxz : 0.016354
dyz : 0.025924
dx2y2 : 0.017960
dxy : 0.024093
2 C s : 2.821484 s : 2.821484
pz : 1.048755 p : 3.112453
px : 1.026040
py : 1.037658
dz2 : 0.020118 d : 0.112195
dxz : 0.020984
dyz : 0.018605
dx2y2 : 0.027903
dxy : 0.024584
3 C s : 2.838485 s : 2.838485
pz : 1.045151 p : 3.102243
px : 1.015487
py : 1.041605
dz2 : 0.025444 d : 0.092883
dxz : 0.020202
dyz : 0.005760
dx2y2 : 0.021951
dxy : 0.019526
4 C s : 2.831417 s : 2.831417
pz : 1.060680 p : 3.130543
px : 1.039969
py : 1.029894
dz2 : 0.016125 d : 0.089846
dxz : 0.019175
dyz : 0.012410
dx2y2 : 0.021903
dxy : 0.020233
5 C s : 2.838453 s : 2.838453
pz : 1.054483 p : 3.119654
px : 1.031676
py : 1.033495
dz2 : 0.014472 d : 0.088358
dxz : 0.015866
dyz : 0.018477
dx2y2 : 0.024267
dxy : 0.015275
6 C s : 2.843574 s : 2.843574
pz : 1.045245 p : 3.099755
px : 1.018595
py : 1.035914
dz2 : 0.022364 d : 0.087781
dxz : 0.017013
dyz : 0.011670
dx2y2 : 0.023607
dxy : 0.013127
7 C s : 2.828317 s : 2.828317
pz : 1.042456 p : 3.106262
px : 1.027712
py : 1.036094
dz2 : 0.019138 d : 0.109798
dxz : 0.020283
dyz : 0.019251
dx2y2 : 0.027928
dxy : 0.023197
8 C s : 2.833511 s : 2.833511
pz : 1.046503 p : 3.117045
px : 1.035534
py : 1.035007
dz2 : 0.019167 d : 0.093828
dxz : 0.018714
dyz : 0.013158
dx2y2 : 0.023263
dxy : 0.019525
9 C s : 2.858896 s : 2.858896
pz : 1.004752 p : 3.104448
px : 1.018132
py : 1.081564
dz2 : 0.009847 d : 0.094079
dxz : 0.007809
dyz : 0.018761
dx2y2 : 0.026256
dxy : 0.031406
10 H s : 0.908374 s : 0.908374
pz : 0.021634 p : 0.069485
px : 0.029060
py : 0.018791
11 H s : 0.901039 s : 0.901039
pz : 0.029994 p : 0.062706
px : 0.012641
py : 0.020071
12 H s : 0.892173 s : 0.892173
pz : 0.024290 p : 0.065907
px : 0.016372
py : 0.025246
13 H s : 0.905508 s : 0.905508
pz : 0.032705 p : 0.062777
px : 0.014950
py : 0.015122
14 H s : 0.908305 s : 0.908305
pz : 0.013604 p : 0.066243
px : 0.015619
py : 0.037020
15 H s : 0.911458 s : 0.911458
pz : 0.039672 p : 0.069186
px : 0.015100
py : 0.014414
16 H s : 0.902526 s : 0.902526
pz : 0.023829 p : 0.066104
px : 0.026383
py : 0.015892
17 H s : 0.909518 s : 0.909518
pz : 0.034677 p : 0.067423
px : 0.017986
py : 0.014761
18 H s : 0.910497 s : 0.910497
pz : 0.032531 p : 0.066016
px : 0.014397
py : 0.019088
19 H s : 0.910443 s : 0.910443
pz : 0.027492 p : 0.065601
px : 0.021568
py : 0.016541
20 H s : 0.908795 s : 0.908795
pz : 0.036689 p : 0.069955
px : 0.015697
py : 0.017569
21 H s : 0.911058 s : 0.911058
pz : 0.012752 p : 0.066599
px : 0.015266
py : 0.038581
22 H s : 0.904231 s : 0.904231
pz : 0.030321 p : 0.063180
px : 0.017839
py : 0.015019
23 H s : 0.900407 s : 0.900407
pz : 0.034646 p : 0.062269
px : 0.014513
py : 0.013110
24 H s : 0.902589 s : 0.902589
pz : 0.017341 p : 0.062834
px : 0.011787
py : 0.033706
25 H s : 0.908604 s : 0.908604
pz : 0.017533 p : 0.069883
px : 0.034534
py : 0.017817
*****************************
* 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 6.1120 6.0000 -0.1120 4.0630 4.0630 -0.0000
1 C 5.8241 6.0000 0.1759 3.9020 3.9020 -0.0000
2 C 6.0549 6.0000 -0.0549 4.1833 4.1833 -0.0000
3 C 6.0092 6.0000 -0.0092 4.2595 4.2595 0.0000
4 C 5.9831 6.0000 0.0169 4.1427 4.1427 0.0000
5 C 5.9678 6.0000 0.0322 4.1607 4.1607 0.0000
6 C 5.9520 6.0000 0.0480 4.2067 4.2067 0.0000
7 C 6.1447 6.0000 -0.1447 4.2770 4.2770 -0.0000
8 C 5.8650 6.0000 0.1350 3.9199 3.9199 0.0000
9 C 6.1007 6.0000 -0.1007 4.0308 4.0308 -0.0000
10 H 1.0184 1.0000 -0.0184 0.9790 0.9790 -0.0000
11 H 0.9895 1.0000 0.0105 0.9923 0.9923 -0.0000
12 H 0.9848 1.0000 0.0152 0.9776 0.9776 -0.0000
13 H 1.0062 1.0000 -0.0062 0.9663 0.9663 -0.0000
14 H 0.9908 1.0000 0.0092 0.9720 0.9720 0.0000
15 H 1.0047 1.0000 -0.0047 0.9745 0.9745 0.0000
16 H 0.9988 1.0000 0.0012 0.9698 0.9698 0.0000
17 H 0.9982 1.0000 0.0018 0.9776 0.9776 0.0000
18 H 0.9989 1.0000 0.0011 0.9757 0.9757 0.0000
19 H 0.9960 1.0000 0.0040 0.9684 0.9684 0.0000
20 H 0.9980 1.0000 0.0020 0.9754 0.9754 0.0000
21 H 0.9997 1.0000 0.0003 0.9804 0.9804 0.0000
22 H 1.0078 1.0000 -0.0078 0.9665 0.9665 -0.0000
23 H 0.9769 1.0000 0.0231 0.9747 0.9747 -0.0000
24 H 0.9990 1.0000 0.0010 0.9899 0.9899 -0.0000
25 H 1.0188 1.0000 -0.0188 0.9791 0.9791 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0556 B( 0-C , 9-C ) : 1.9017 B( 0-C , 10-H ) : 0.9621
B( 1-C , 2-C ) : 1.0644 B( 1-C , 11-H ) : 0.8935 B( 1-C , 12-H ) : 0.8787
B( 2-C , 3-C ) : 1.1035 B( 2-C , 7-C ) : 1.0636 B( 2-C , 13-H ) : 0.8706
B( 3-C , 4-C ) : 1.1808 B( 3-C , 6-C ) : 0.1290 B( 3-C , 14-H ) : 0.9240
B( 3-C , 15-H ) : 0.8818 B( 4-C , 5-C ) : 1.1005 B( 4-C , 16-H ) : 0.9074
B( 4-C , 17-H ) : 0.9162 B( 5-C , 6-C ) : 1.1571 B( 5-C , 18-H ) : 0.9171
B( 5-C , 19-H ) : 0.9180 B( 6-C , 7-C ) : 1.1222 B( 6-C , 20-H ) : 0.8930
B( 6-C , 21-H ) : 0.9180 B( 7-C , 8-C ) : 1.0880 B( 7-C , 22-H ) : 0.8667
B( 8-C , 9-C ) : 1.0442 B( 8-C , 23-H ) : 0.8943 B( 8-C , 24-H ) : 0.8983
B( 9-C , 25-H ) : 0.9602
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 3 sec
Total time .... 3.649 sec
Sum of individual times .... 3.460 sec ( 94.8%)
SCF preparation .... 0.475 sec ( 13.0%)
Fock matrix formation .... 2.687 sec ( 73.6%)
Startup .... 0.005 sec ( 0.2% of F)
Split-RI-J .... 0.977 sec ( 36.4% of F)
XC integration .... 1.786 sec ( 66.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.553 sec ( 31.0% of XC)
Density eval. .... 0.378 sec ( 21.1% of XC)
XC-Functional eval. .... 0.072 sec ( 4.0% of XC)
XC-Potential eval. .... 0.485 sec ( 27.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.057 sec ( 1.6%)
Total Energy calculation .... 0.013 sec ( 0.4%)
Population analysis .... 0.019 sec ( 0.5%)
Orbital Transformation .... 0.021 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.099 sec ( 2.7%)
SOSCF solution .... 0.088 sec ( 2.4%)
Finished LeanSCF after 3.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.028578657
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.860617016306
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000583552 0.000261960 -0.000122215
2 C : -0.000264494 0.000552633 -0.000015961
3 C : 0.000011416 0.000318280 0.000174737
4 C : 0.000355799 0.000415749 -0.000136215
5 C : 0.000530100 0.000112181 -0.000004128
6 C : 0.000462672 -0.000310057 -0.000064966
7 C : 0.000240088 -0.000489121 -0.000203967
8 C : -0.000026414 -0.000246122 0.000202607
9 C : -0.000379730 -0.000437293 0.000217685
10 C : -0.000616859 -0.000145305 -0.000021268
11 H : -0.000117746 0.000056525 -0.000052328
12 H : -0.000066966 0.000147596 -0.000047572
13 H : -0.000077738 0.000146400 0.000034038
14 H : 0.000021169 0.000126646 0.000115154
15 H : 0.000095635 0.000139035 -0.000014262
16 H : 0.000100386 0.000098296 -0.000079000
17 H : 0.000129547 0.000034495 -0.000026859
18 H : 0.000148534 0.000040582 0.000032708
19 H : 0.000126779 -0.000090061 0.000011226
20 H : 0.000105000 -0.000080238 -0.000043819
21 H : 0.000083331 -0.000120365 -0.000109516
22 H : 0.000045033 -0.000166241 -0.000048463
23 H : 0.000007431 -0.000095026 0.000103314
24 H : -0.000100929 -0.000104209 0.000102329
25 H : -0.000095864 -0.000124623 0.000023664
26 H : -0.000132627 -0.000041716 -0.000026922
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 ... 0.0018692193
RMS gradient ... 0.0002116474
MAX gradient ... 0.0006168594
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001745377 -0.020089582 0.006709285
2 C : 0.039163859 -0.033191116 0.013127278
3 C : -0.050151636 -0.030761752 -0.018627950
4 C : -0.006705188 -0.008634817 -0.016275407
5 C : -0.024455015 -0.013234272 0.026985911
6 C : 0.013287602 0.011528740 0.004168863
7 C : -0.004424110 0.010397486 -0.018913145
8 C : -0.013558692 0.048353981 -0.017230525
9 C : 0.025504248 0.026533933 -0.006947067
10 C : 0.009915245 0.020435661 -0.003485782
11 H : 0.008870625 -0.006685032 0.005693725
12 H : -0.004671189 0.004583372 -0.007846221
13 H : -0.001322696 -0.003366388 -0.001134954
14 H : 0.011081839 0.006066800 0.005436208
15 H : 0.002527956 -0.007156663 0.005389667
16 H : -0.001720803 -0.001037619 0.011153927
17 H : -0.006398450 -0.005088206 -0.004568994
18 H : -0.001329116 -0.001032033 -0.009764227
19 H : -0.001052598 0.008274226 0.000236971
20 H : -0.007756671 0.000290431 -0.001461669
21 H : 0.004220023 0.002127388 0.010990819
22 H : 0.000375770 0.002905319 0.007925071
23 H : 0.002661626 -0.008794874 0.006543068
24 H : -0.001955639 -0.003763353 0.006741607
25 H : -0.001602156 -0.006242296 -0.006718472
26 H : 0.011240541 0.007580665 0.001872014
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000962036 0.0002834450 -0.0002119769
Norm of the Cartesian gradient ... 0.1272462039
RMS gradient ... 0.0144077954
MAX gradient ... 0.0501516362
-------
TIMINGS
-------
Total SCF gradient time .... 1.317 sec
Densities .... 0.006 sec ( 0.5%)
One electron gradient .... 0.067 sec ( 5.1%)
RI-J Coulomb gradient .... 0.287 sec ( 21.8%)
XC gradient .... 0.913 sec ( 69.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.860617016 Eh
Current gradient norm .... 0.127246204 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 .... 0.946484639
Lowest eigenvalues of augmented Hessian:
-0.033779431 0.013994848 0.016188869 0.016529421 0.023772072
Length of the computed step .... 0.340997465
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.012796
iter: 5 x= 0.003854 g= 135.130338 f(x)= 0.547210
iter: 10 x= -0.058531 g= 0.852581 f(x)= 0.003779
The output lambda is .... -0.058750 (14 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0250872603
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0654375116 RMS(Int)= 0.5256414744
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0098226373 0.0001000000 NO
MAX gradient 0.0503451068 0.0003000000 NO
RMS step 0.0250872603 0.0020000000 NO
MAX step 0.1015396335 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0537 Max(Angles) 2.14
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) 1.4788 -0.019154 0.0198 1.4986
2. B(C 2,C 1) 1.4685 -0.049988 0.0507 1.5192
3. B(C 3,C 2) 1.5304 -0.022335 0.0280 1.5585
4. B(C 4,C 3) 1.5069 -0.018171 0.0191 1.5260
5. B(C 5,C 4) 1.5077 -0.031982 0.0360 1.5437
6. B(C 6,C 5) 1.5264 -0.010417 0.0138 1.5402
7. B(C 7,C 2) 1.4790 -0.050345 0.0537 1.5327
8. B(C 7,C 6) 1.5371 -0.014886 0.0181 1.5552
9. B(C 8,C 7) 1.4933 -0.035600 0.0385 1.5318
10. B(C 9,C 8) 1.4744 -0.018535 0.0185 1.4929
11. B(C 9,C 0) 1.3154 -0.040274 0.0239 1.3393
12. B(H 10,C 0) 1.0852 -0.012466 0.0155 1.1007
13. B(H 11,C 1) 1.1288 0.007862 -0.0112 1.1176
14. B(H 12,C 1) 1.1120 -0.002690 0.0036 1.1156
15. B(H 13,C 2) 1.1311 0.010129 -0.0146 1.1165
16. B(H 14,C 3) 1.1022 -0.005203 0.0068 1.1090
17. B(H 15,C 3) 1.0926 -0.010154 0.0129 1.1055
18. B(H 16,C 4) 1.1090 -0.002763 0.0037 1.1128
19. B(H 17,C 4) 1.0944 -0.009515 0.0122 1.1066
20. B(H 18,C 5) 1.1035 -0.003878 0.0051 1.1086
21. B(H 19,C 5) 1.1039 -0.003135 0.0041 1.1081
22. B(H 20,C 6) 1.0918 -0.010106 0.0128 1.1047
23. B(H 21,C 6) 1.1041 -0.002398 0.0032 1.1073
24. B(H 22,C 7) 1.1311 0.009569 -0.0137 1.1173
25. B(H 23,C 8) 1.1300 0.007578 -0.0108 1.1192
26. B(H 24,C 8) 1.1276 0.008503 -0.0121 1.1156
27. B(H 25,C 9) 1.0842 -0.013483 0.0167 1.1009
28. A(C 1,C 0,H 10) 117.17 0.002056 -0.29 116.88
29. A(C 9,C 0,H 10) 119.67 0.000891 -0.11 119.55
30. A(C 1,C 0,C 9) 123.17 -0.002947 0.41 123.57
31. A(H 11,C 1,H 12) 102.92 -0.000070 -0.19 102.73
32. A(C 2,C 1,H 12) 110.85 0.000490 0.01 110.86
33. A(C 2,C 1,H 11) 114.53 0.006678 -1.50 113.04
34. A(C 0,C 1,H 11) 105.60 -0.004167 0.69 106.29
35. A(C 0,C 1,C 2) 116.03 -0.002479 0.64 116.66
36. A(C 0,C 1,H 12) 105.75 -0.000762 0.39 106.15
37. A(C 7,C 2,H 13) 109.54 0.003417 -1.18 108.36
38. A(C 1,C 2,H 13) 110.13 0.000578 -0.74 109.38
39. A(C 3,C 2,H 13) 101.45 -0.004578 1.33 102.78
40. A(C 1,C 2,C 7) 119.56 0.008519 -1.43 118.13
41. A(C 1,C 2,C 3) 106.77 -0.008655 1.43 108.20
42. A(C 3,C 2,C 7) 107.78 -0.001983 1.23 109.01
43. A(H 14,C 3,H 15) 109.06 0.002851 -1.22 107.83
44. A(C 4,C 3,H 15) 112.28 0.005516 -1.23 111.04
45. A(C 2,C 3,H 14) 108.49 0.000322 0.29 108.78
46. A(C 2,C 3,C 4) 112.23 -0.004366 1.08 113.31
47. A(C 4,C 3,H 14) 106.63 -0.003408 1.13 107.76
48. A(C 2,C 3,H 15) 108.06 -0.000847 -0.06 108.01
49. A(C 5,C 4,H 16) 105.96 -0.006881 1.88 107.84
50. A(C 3,C 4,H 16) 105.26 -0.002650 1.04 106.30
51. A(C 3,C 4,C 5) 113.52 0.005790 -0.62 112.90
52. A(H 16,C 4,H 17) 106.35 0.001924 -0.48 105.87
53. A(C 5,C 4,H 17) 113.87 0.002789 -0.98 112.89
54. A(C 3,C 4,H 17) 111.09 -0.002006 -0.49 110.59
55. A(C 4,C 5,C 6) 107.55 -0.010168 2.14 109.69
56. A(H 18,C 5,H 19) 109.97 0.005335 -1.38 108.59
57. A(C 6,C 5,H 19) 107.55 -0.008414 1.18 108.73
58. A(C 4,C 5,H 19) 113.68 0.008110 -0.94 112.74
59. A(C 6,C 5,H 18) 109.58 0.007242 -1.35 108.24
60. A(C 4,C 5,H 18) 108.43 -0.002234 0.38 108.81
61. A(H 20,C 6,H 21) 111.21 0.008737 -1.70 109.51
62. A(C 5,C 6,H 21) 109.54 -0.001187 0.49 110.02
63. A(C 7,C 6,H 20) 111.26 -0.000323 -0.32 110.94
64. A(C 5,C 6,H 20) 110.86 0.004478 -0.57 110.28
65. A(C 7,C 6,H 21) 106.11 -0.009256 1.41 107.52
66. A(C 5,C 6,C 7) 107.70 -0.003402 0.86 108.56
67. A(C 8,C 7,H 22) 104.19 -0.005115 0.65 104.84
68. A(C 6,C 7,H 22) 101.62 -0.000385 0.37 101.98
69. A(C 2,C 7,H 22) 109.76 0.004950 -1.15 108.61
70. A(C 6,C 7,C 8) 110.07 -0.007202 1.42 111.50
71. A(C 2,C 7,C 8) 116.94 0.001607 -0.49 116.45
72. A(C 2,C 7,C 6) 112.79 0.005358 -0.64 112.14
73. A(H 23,C 8,H 24) 103.32 0.002463 -0.39 102.93
74. A(C 7,C 8,C 9) 114.14 -0.005307 0.78 114.92
75. A(C 9,C 8,H 24) 106.81 -0.004775 0.88 107.69
76. A(C 7,C 8,H 24) 109.79 0.002926 -0.14 109.65
77. A(C 9,C 8,H 23) 109.71 0.002870 -0.63 109.07
78. A(C 7,C 8,H 23) 112.38 0.002254 -0.54 111.84
79. A(C 0,C 9,C 8) 123.16 0.000314 -0.04 123.12
80. A(C 8,C 9,H 25) 118.43 0.002007 -0.28 118.15
81. A(C 0,C 9,H 25) 118.41 -0.002321 0.32 118.73
82. D(C 2,C 1,C 0,H 10) -171.46 -0.000671 0.31 -171.15
83. D(H 11,C 1,C 0,H 10) -43.44 0.002923 -0.64 -44.07
84. D(H 11,C 1,C 0,C 9) 136.56 0.001635 0.13 136.70
85. D(C 2,C 1,C 0,C 9) 8.54 -0.001959 1.08 9.62
86. D(H 12,C 1,C 0,C 9) -114.78 -0.000373 0.35 -114.43
87. D(C 7,C 2,C 1,H 12) 124.66 -0.000381 -0.00 124.66
88. D(C 3,C 2,C 1,C 0) 126.58 -0.001989 0.87 127.45
89. D(C 3,C 2,C 1,H 11) 3.09 0.000129 0.67 3.76
90. D(C 7,C 2,C 1,H 11) -119.44 0.004177 -1.20 -120.64
91. D(C 3,C 2,C 1,H 12) -112.81 -0.004428 1.87 -110.94
92. D(C 7,C 2,C 1,C 0) 4.05 0.002059 -1.00 3.05
93. D(H 14,C 3,C 2,C 1) 67.90 0.000085 -0.52 67.39
94. D(C 4,C 3,C 2,C 7) -44.91 -0.002998 1.69 -43.23
95. D(C 4,C 3,C 2,C 1) -174.54 -0.006484 1.70 -172.84
96. D(C 4,C 3,C 2,H 13) 70.13 -0.001984 1.42 71.56
97. D(H 14,C 3,C 2,H 13) -47.42 0.004585 -0.79 -48.21
98. D(H 14,C 3,C 2,C 7) -162.47 0.003571 -0.53 -163.00
99. D(H 16,C 4,C 3,H 14) -65.62 -0.005138 1.64 -63.98
100. D(C 5,C 4,C 3,H 15) -61.68 0.006293 -2.42 -64.09
101. D(H 16,C 4,C 3,C 2) 175.72 -0.000926 -0.03 175.70
102. D(C 5,C 4,C 3,H 14) 178.95 0.001817 -0.94 178.01
103. D(C 5,C 4,C 3,C 2) 60.29 0.006030 -2.61 57.68
104. D(H 16,C 4,C 3,H 15) 53.76 -0.000663 0.16 53.92
105. D(H 18,C 5,C 4,H 17) 2.84 0.002748 -1.62 1.22
106. D(H 18,C 5,C 4,H 16) 119.38 0.002216 -1.54 117.84
107. D(H 18,C 5,C 4,C 3) -125.60 -0.002204 0.55 -125.06
108. D(C 6,C 5,C 4,H 17) 121.26 0.004526 -1.83 119.43
109. D(C 6,C 5,C 4,H 16) -122.20 0.003995 -1.75 -123.95
110. D(C 6,C 5,C 4,C 3) -7.18 -0.000426 0.33 -6.85
111. D(C 7,C 6,C 5,H 18) 64.86 -0.003396 1.60 66.46
112. D(C 7,C 6,C 5,C 4) -52.81 0.001101 0.66 -52.14
113. D(H 20,C 6,C 5,H 19) -53.69 0.002307 -0.31 -54.01
114. D(H 20,C 6,C 5,H 18) -173.21 -0.003252 1.41 -171.80
115. D(H 20,C 6,C 5,C 4) 69.12 0.001246 0.47 69.60
116. D(C 7,C 6,C 5,H 19) -175.62 0.002163 -0.12 -175.75
117. D(C 8,C 7,C 6,H 20) 80.25 0.003909 -1.83 78.42
118. D(C 8,C 7,C 6,C 5) -158.07 0.007023 -2.17 -160.24
119. D(C 2,C 7,C 6,H 21) -173.44 -0.001158 -0.50 -173.94
120. D(C 2,C 7,C 6,H 20) -52.34 0.003463 -1.86 -54.21
121. D(C 2,C 7,C 6,C 5) 69.34 0.006577 -2.21 67.13
122. D(C 8,C 7,C 2,H 13) 104.46 0.008912 -2.86 101.60
123. D(C 8,C 7,C 2,C 3) -145.96 0.004226 -1.26 -147.22
124. D(C 8,C 7,C 2,C 1) -23.93 -0.003053 0.71 -23.23
125. D(C 6,C 7,C 2,H 13) -126.40 0.005178 -1.87 -128.27
126. D(C 6,C 7,C 2,C 3) -16.83 0.000493 -0.28 -17.10
127. D(C 8,C 7,C 6,H 21) -40.84 -0.000711 -0.47 -41.31
128. D(C 6,C 7,C 2,C 1) 105.20 -0.006787 1.69 106.90
129. D(H 23,C 8,C 7,H 22) 26.60 0.002037 -0.28 26.32
130. D(H 23,C 8,C 7,C 6) 134.87 -0.003582 0.99 135.86
131. D(H 23,C 8,C 7,C 2) -94.71 -0.001416 1.00 -93.71
132. D(C 9,C 8,C 7,H 22) 152.33 0.003491 -0.95 151.38
133. D(C 9,C 8,C 7,C 6) -99.40 -0.002128 0.31 -99.08
134. D(C 9,C 8,C 7,C 2) 31.02 0.000038 0.33 31.35
135. D(H 25,C 9,C 8,H 23) -72.90 0.001268 -0.52 -73.41
136. D(H 25,C 9,C 8,C 7) 159.98 0.000017 0.11 160.09
137. D(C 0,C 9,C 8,H 24) -141.56 0.003135 -1.32 -142.88
138. D(C 0,C 9,C 8,H 23) 107.10 0.001348 -1.02 106.09
139. D(C 0,C 9,C 8,C 7) -20.02 0.000097 -0.38 -20.41
140. D(H 25,C 9,C 0,H 10) -0.00 0.000903 -0.23 -0.23
141. D(H 25,C 9,C 0,C 1) 180.00 0.002222 -1.02 178.98
142. D(C 8,C 9,C 0,H 10) 180.00 0.000823 0.27 180.26
143. D(C 8,C 9,C 0,C 1) -0.00 0.002142 -0.52 -0.52
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.686 %)
Internal coordinates : 0.000 s ( 0.762 %)
B/P matrices and projection : 0.002 s (32.546 %)
Hessian update/contruction : 0.001 s (10.559 %)
Making the step : 0.003 s (43.654 %)
Converting the step to Cartesian: 0.000 s ( 2.880 %)
Storing new data : 0.000 s ( 0.670 %)
Checking convergence : 0.000 s ( 0.518 %)
Final printing : 0.001 s ( 7.725 %)
Total time : 0.007 s
Time for energy+gradient : 7.906 s
Time for complete geometry iter : 8.537 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.478383 0.877952 -0.360259
C -1.246122 1.657133 -0.013863
C -0.063168 0.863360 0.514163
C 1.188615 1.229818 -0.338761
C 2.408256 0.369814 -0.020481
C 2.145020 -1.139207 -0.212203
C 0.652446 -1.371585 -0.513637
C -0.190312 -0.662558 0.584323
C -1.612810 -1.226965 0.652075
C -2.645807 -0.415600 -0.057090
H -3.281180 1.421926 -0.880940
H -0.995948 2.265955 -0.917064
H -1.565713 2.431113 0.723348
H 0.210424 1.239482 1.529220
H 1.458807 2.286753 -0.139415
H 0.911668 1.146636 -1.405791
H 3.200131 0.671929 -0.741507
H 2.804261 0.613263 0.983726
H 2.395076 -1.668057 0.729448
H 2.745957 -1.577213 -1.033676
H 0.399501 -0.984512 -1.516899
H 0.420422 -2.453196 -0.465187
H 0.303405 -1.018593 1.521266
H -1.943100 -1.397826 1.707655
H -1.630046 -2.253565 0.215886
H -3.591402 -0.906256 -0.334848
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.683466 1.659088 -0.680791
1 C 6.0000 0 12.011 -2.354829 3.131528 -0.026196
2 C 6.0000 0 12.011 -0.119370 1.631514 0.971628
3 C 6.0000 0 12.011 2.246157 2.324019 -0.640166
4 C 6.0000 0 12.011 4.550944 0.698847 -0.038704
5 C 6.0000 0 12.011 4.053501 -2.152789 -0.401006
6 C 6.0000 0 12.011 1.232943 -2.591920 -0.970634
7 C 6.0000 0 12.011 -0.359637 -1.252053 1.104210
8 C 6.0000 0 12.011 -3.047769 -2.318628 1.232243
9 C 6.0000 0 12.011 -4.999850 -0.785370 -0.107884
10 H 1.0000 0 1.008 -6.200531 2.687050 -1.664735
11 H 1.0000 0 1.008 -1.882069 4.282034 -1.732999
12 H 1.0000 0 1.008 -2.958769 4.594139 1.366930
13 H 1.0000 0 1.008 0.397643 2.342282 2.889807
14 H 1.0000 0 1.008 2.756746 4.321336 -0.263457
15 H 1.0000 0 1.008 1.722802 2.166829 -2.656559
16 H 1.0000 0 1.008 6.047371 1.269762 -1.401245
17 H 1.0000 0 1.008 5.299285 1.158899 1.858973
18 H 1.0000 0 1.008 4.526038 -3.152171 1.378457
19 H 1.0000 0 1.008 5.189107 -2.980501 -1.953364
20 H 1.0000 0 1.008 0.754948 -1.860459 -2.866523
21 H 1.0000 0 1.008 0.794482 -4.635868 -0.879075
22 H 1.0000 0 1.008 0.573352 -1.924862 2.874777
23 H 1.0000 0 1.008 -3.671927 -2.641509 3.227000
24 H 1.0000 0 1.008 -3.080341 -4.258621 0.407965
25 H 1.0000 0 1.008 -6.786766 -1.712576 -0.632771
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.498526933309 0.00000000 0.00000000
C 2 1 0 1.519298435239 116.67611355 0.00000000
C 3 2 1 1.558439067653 108.20064378 127.43940323
C 4 3 2 1.525920209210 113.28619769 187.14629640
C 5 4 3 1.543759863094 112.87486041 57.67655970
C 6 5 4 1.540338036419 109.69413865 353.16090775
C 3 2 1 1.532811852056 118.12740275 3.06457721
C 8 3 2 1.531877123224 116.47671393 336.75739128
C 1 2 3 1.339110693379 123.55601562 9.61754966
H 1 2 3 1.100680615136 116.88117182 188.84664306
H 2 1 3 1.117596956869 106.29110427 127.08095819
H 2 1 3 1.115644843995 106.13556875 235.94953418
H 3 2 1 1.116539591159 109.31417633 238.68252475
H 4 3 2 1.108987769829 108.74918911 67.36803222
H 4 3 2 1.105518446126 108.01869601 310.59260449
H 5 4 3 1.112752073558 106.29755486 175.68991875
H 5 4 3 1.106580055380 110.56855245 290.15883339
H 6 5 4 1.108565679742 108.80615446 234.93819688
H 6 5 4 1.108057433237 112.70529764 114.43452007
H 7 6 5 1.104689965814 110.28791893 69.62070828
H 7 6 5 1.107277789155 109.98952414 190.51280813
H 8 3 2 1.117309488323 108.59949607 218.77645693
H 9 8 3 1.119166753981 111.83987785 266.28908107
H 9 8 3 1.115556371723 109.64040063 152.77620519
H 10 1 2 1.100928834585 118.73629147 178.97746183
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.831805508260 0.00000000 0.00000000
C 2 1 0 2.871057958297 116.67611355 0.00000000
C 3 2 1 2.945023034267 108.20064378 127.43940323
C 4 3 2 2.883571297623 113.28619769 187.14629640
C 5 4 3 2.917283357788 112.87486041 57.67655970
C 6 5 4 2.910817042493 109.69413865 353.16090775
C 3 2 1 2.896594615215 118.12740275 3.06457721
C 8 3 2 2.894828233712 116.47671393 336.75739128
C 1 2 3 2.530552473491 123.55601562 9.61754966
H 1 2 3 2.079984923523 116.88117182 188.84664306
H 2 1 3 2.111952176585 106.29110427 127.08095819
H 2 1 3 2.108263217872 106.13556875 235.94953418
H 3 2 1 2.109954044971 109.31417633 238.68252475
H 4 3 2 2.095683170844 108.74918911 67.36803222
H 4 3 2 2.089127099175 108.01869601 310.59260449
H 5 4 3 2.102796673977 106.29755486 175.68991875
H 5 4 3 2.091133249928 110.56855245 290.15883339
H 6 5 4 2.094885536177 108.80615446 234.93819688
H 6 5 4 2.093925089474 112.70529764 114.43452007
H 7 6 5 2.087561498279 110.28791893 69.62070828
H 7 6 5 2.092451775678 109.98952414 190.51280813
H 8 3 2 2.111408939762 108.59949607 218.77645693
H 9 8 3 2.114918663215 111.83987785 266.28908107
H 9 8 3 2.108096029507 109.64040063 152.77620519
H 10 1 2 2.080453990302 118.73629147 178.97746183
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5531
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13883
la=0 lb=0: 1861 shell pairs
la=1 lb=0: 2083 shell pairs
la=1 lb=1: 616 shell pairs
la=2 lb=0: 582 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.69
MB left = 4085.31
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 554.755261278471 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.036e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.008 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110319
Total number of batches ... 1735
Average number of points per batch ... 63
Average number of grid points per atom ... 4243
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: 29.3 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: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8493614983846101 0.00e+00 2.49e-03 2.46e-02 1.24e-02 0.700 0.2
2 -389.8504420168791285 -1.08e-03 2.11e-03 2.09e-02 8.53e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.8512198958253521 -7.78e-04 1.57e-03 1.52e-02 5.55e-03 0.700 0.2
4 -389.8517576609425532 -5.38e-04 3.71e-03 3.59e-02 4.31e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8530239618153246 -1.27e-03 1.18e-04 7.29e-04 8.41e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8530271044745632 -3.14e-06 9.44e-05 7.06e-04 1.00e-04 0.2
7 -389.8530257679186661 1.34e-06 6.19e-05 4.04e-04 1.84e-04 0.2
8 -389.8530278791200772 -2.11e-06 1.01e-05 1.30e-04 2.12e-05 0.2
9 -389.8530278507681714 2.84e-08 6.44e-06 9.72e-05 5.52e-05 0.2
10 -389.8530278868051937 -3.60e-08 4.01e-06 4.33e-05 1.11e-05 0.2
11 -389.8530278923282140 -5.52e-09 2.71e-06 2.75e-05 1.65e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.85302789208367 Eh -10608.44021 eV
Components:
Nuclear Repulsion : 554.75526127847149 Eh 15095.65811 eV
Electronic Energy : -944.60828917055517 Eh -25704.09832 eV
One Electron Energy: -1625.20126353766932 Eh -44223.97468 eV
Two Electron Energy: 680.59297436711415 Eh 18519.87636 eV
Virial components:
Potential Energy : -775.02601204679763 Eh -21089.52996 eV
Kinetic Energy : 385.17298415471396 Eh 10481.08975 eV
Virial Ratio : 2.01215049842512
DFT components:
N(Alpha) : 38.000021407548 electrons
N(Beta) : 38.000021407548 electrons
N(Total) : 76.000042815096 electrons
E(X) : -57.107809536267 Eh
E(C) : -2.520152828506 Eh
E(XC) : -59.627962364772 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.5230e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.7533e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.7113e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.4111e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6526e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.2027e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.027844349
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.880872241374
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000568064 0.000259175 -0.000128875
2 C : -0.000262382 0.000548274 -0.000015966
3 C : 0.000017626 0.000326164 0.000174540
4 C : 0.000351088 0.000419781 -0.000129592
5 C : 0.000520928 0.000118121 -0.000006909
6 C : 0.000445290 -0.000307746 -0.000067576
7 C : 0.000234695 -0.000496846 -0.000203991
8 C : -0.000031833 -0.000261667 0.000208042
9 C : -0.000368239 -0.000427528 0.000219303
10 C : -0.000603351 -0.000145420 -0.000024030
11 H : -0.000110666 0.000054017 -0.000051624
12 H : -0.000065597 0.000142403 -0.000047516
13 H : -0.000074719 0.000142894 0.000031626
14 H : 0.000019406 0.000125672 0.000118173
15 H : 0.000093131 0.000132903 -0.000013650
16 H : 0.000098229 0.000100765 -0.000078380
17 H : 0.000124447 0.000036682 -0.000025186
18 H : 0.000146218 0.000041216 0.000031032
19 H : 0.000121009 -0.000089368 0.000009797
20 H : 0.000100473 -0.000078581 -0.000043030
21 H : 0.000078946 -0.000123569 -0.000111764
22 H : 0.000043437 -0.000158704 -0.000049442
23 H : 0.000004226 -0.000096275 0.000106749
24 H : -0.000097299 -0.000101302 0.000099854
25 H : -0.000091697 -0.000120523 0.000024575
26 H : -0.000125304 -0.000040538 -0.000026160
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 ... 0.0018474766
RMS gradient ... 0.0002091855
MAX gradient ... 0.0006033507
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001531690 -0.002337307 0.001144752
2 C : 0.020764514 -0.010803402 0.004013888
3 C : -0.027538034 -0.013178531 -0.001657256
4 C : 0.002287696 -0.000637824 -0.011704227
5 C : -0.010039935 -0.003136933 0.017083327
6 C : 0.011188285 0.000519739 0.000025156
7 C : -0.001553768 -0.002675385 -0.012388720
8 C : -0.004291130 0.023549534 -0.002945323
9 C : 0.009764484 0.007096898 0.000227335
10 C : 0.004368339 0.002402393 0.000988626
11 H : 0.001211461 -0.001298899 0.000619762
12 H : -0.004848159 0.002153865 -0.002265105
13 H : -0.002348270 -0.000095943 -0.000851118
14 H : 0.007130262 0.002796341 0.000440123
15 H : 0.002756937 -0.002230968 0.003487480
16 H : -0.002020287 -0.000715658 0.003403201
17 H : -0.002292353 -0.001552321 -0.004132420
18 H : 0.001331650 0.001300779 -0.002954729
19 H : -0.001595175 0.003926656 0.001414671
20 H : -0.003650286 -0.000863605 -0.001679601
21 H : 0.002685136 0.002797268 0.003579492
22 H : -0.000235510 0.001006174 0.004515716
23 H : 0.000923318 -0.005403216 0.000697778
24 H : -0.001566195 -0.003323545 0.000994006
25 H : -0.002183415 -0.001115815 -0.001599571
26 H : 0.001282129 0.001819707 -0.000457241
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001118536 0.0001675030 -0.0002787340
Norm of the Cartesian gradient ... 0.0584759320
RMS gradient ... 0.0066210955
MAX gradient ... 0.0275380344
-------
TIMINGS
-------
Total SCF gradient time .... 1.594 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.080 sec ( 5.0%)
RI-J Coulomb gradient .... 0.286 sec ( 18.0%)
XC gradient .... 1.176 sec ( 73.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.880872241 Eh
Current gradient norm .... 0.058475932 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 .... 0.967815426
Lowest eigenvalues of augmented Hessian:
-0.007140752 0.014135556 0.016191095 0.016564378 0.023724039
Length of the computed step .... 0.260030040
The final length of the internal step .... 0.260030040
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0217448043
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0406170984 RMS(Int)= 0.0217572418
done
Storing new coordinates .... done
The predicted energy change is .... -0.003811789
Previously predicted energy change .... -0.018262987
Actually observed energy change .... -0.020255225
Ratio of predicted to observed change .... 1.109086080
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0202552251 0.0000050000 NO
RMS gradient 0.0030858211 0.0001000000 NO
MAX gradient 0.0153223578 0.0003000000 NO
RMS step 0.0217448043 0.0020000000 NO
MAX step 0.0602147250 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0275 Max(Angles) 2.14
Max(Dihed) 3.45 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) 1.4985 -0.004117 0.0063 1.5048
2. B(C 2,C 1) 1.5193 -0.015069 0.0250 1.5443
3. B(C 3,C 2) 1.5584 -0.001026 0.0024 1.5609
4. B(C 4,C 3) 1.5259 -0.004749 0.0067 1.5326
5. B(C 5,C 4) 1.5438 -0.007122 0.0126 1.5563
6. B(C 6,C 5) 1.5403 0.000124 0.0012 1.5415
7. B(C 7,C 2) 1.5328 -0.015322 0.0275 1.5603
8. B(C 7,C 6) 1.5551 0.000426 -0.0020 1.5532
9. B(C 8,C 7) 1.5319 -0.008408 0.0148 1.5467
10. B(C 9,C 8) 1.4928 -0.004894 0.0074 1.5001
11. B(C 9,C 0) 1.3391 -0.008093 0.0074 1.3465
12. B(H 10,C 0) 1.1007 -0.001818 0.0035 1.1042
13. B(H 11,C 1) 1.1176 0.001919 -0.0043 1.1133
14. B(H 12,C 1) 1.1156 0.000042 -0.0002 1.1155
15. B(H 13,C 2) 1.1165 0.003088 -0.0071 1.1095
16. B(H 14,C 3) 1.1090 -0.000827 0.0017 1.1107
17. B(H 15,C 3) 1.1055 -0.002724 0.0055 1.1110
18. B(H 16,C 4) 1.1128 0.000624 -0.0015 1.1113
19. B(H 17,C 4) 1.1066 -0.001917 0.0038 1.1104
20. B(H 18,C 5) 1.1086 -0.001030 0.0021 1.1107
21. B(H 19,C 5) 1.1081 -0.000395 0.0008 1.1088
22. B(H 20,C 6) 1.1047 -0.002887 0.0058 1.1105
23. B(H 21,C 6) 1.1073 -0.000736 0.0015 1.1088
24. B(H 22,C 7) 1.1173 0.002715 -0.0062 1.1111
25. B(H 23,C 8) 1.1192 0.001907 -0.0043 1.1149
26. B(H 24,C 8) 1.1156 0.001687 -0.0037 1.1119
27. B(H 25,C 9) 1.1009 -0.001796 0.0034 1.1044
28. A(C 1,C 0,H 10) 116.88 0.001285 -0.23 116.65
29. A(C 9,C 0,H 10) 119.56 0.000422 -0.02 119.53
30. A(C 1,C 0,C 9) 123.56 -0.001703 0.25 123.81
31. A(H 11,C 1,H 12) 102.72 -0.001138 0.35 103.08
32. A(C 2,C 1,H 12) 110.85 0.001885 -0.43 110.41
33. A(C 2,C 1,H 11) 113.03 0.004946 -1.89 111.14
34. A(C 0,C 1,H 11) 106.29 -0.003442 0.96 107.25
35. A(C 0,C 1,C 2) 116.68 -0.000953 0.41 117.09
36. A(C 0,C 1,H 12) 106.14 -0.001790 0.80 106.94
37. A(C 7,C 2,H 13) 108.30 0.002566 -1.14 107.17
38. A(C 1,C 2,H 13) 109.31 0.000765 -0.87 108.44
39. A(C 3,C 2,H 13) 102.80 -0.004242 2.14 104.94
40. A(C 1,C 2,C 7) 118.13 0.003811 -1.01 117.12
41. A(C 1,C 2,C 3) 108.20 -0.002288 0.35 108.55
42. A(C 3,C 2,C 7) 109.01 -0.001774 1.13 110.14
43. A(H 14,C 3,H 15) 107.83 0.001475 -1.21 106.62
44. A(C 4,C 3,H 15) 111.05 0.003306 -1.22 109.83
45. A(C 2,C 3,H 14) 108.75 0.000762 0.04 108.79
46. A(C 2,C 3,C 4) 113.29 -0.001668 0.80 114.09
47. A(C 4,C 3,H 14) 107.75 -0.002513 1.40 109.15
48. A(C 2,C 3,H 15) 108.02 -0.001220 0.15 108.17
49. A(C 5,C 4,H 16) 107.83 -0.003309 1.72 109.56
50. A(C 3,C 4,H 16) 106.30 -0.002107 1.39 107.69
51. A(C 3,C 4,C 5) 112.87 0.002897 -0.68 112.19
52. A(H 16,C 4,H 17) 105.88 -0.000073 -0.04 105.84
53. A(C 5,C 4,H 17) 112.88 0.003373 -1.42 111.46
54. A(C 3,C 4,H 17) 110.57 -0.001414 -0.55 110.02
55. A(C 4,C 5,C 6) 109.69 -0.004143 1.60 111.29
56. A(H 18,C 5,H 19) 108.59 0.002896 -1.28 107.31
57. A(C 6,C 5,H 19) 108.71 -0.004781 1.00 109.71
58. A(C 4,C 5,H 19) 112.71 0.004602 -1.03 111.68
59. A(C 6,C 5,H 18) 108.23 0.002999 -0.71 107.52
60. A(C 4,C 5,H 18) 108.81 -0.001489 0.44 109.25
61. A(H 20,C 6,H 21) 109.51 0.005042 -1.73 107.78
62. A(C 5,C 6,H 21) 109.99 0.000185 0.13 110.12
63. A(C 7,C 6,H 20) 110.94 0.000201 -0.31 110.62
64. A(C 5,C 6,H 20) 110.29 0.001103 0.08 110.37
65. A(C 7,C 6,H 21) 107.51 -0.005141 1.17 108.68
66. A(C 5,C 6,C 7) 108.55 -0.001598 0.76 109.31
67. A(C 8,C 7,H 22) 104.82 -0.002806 0.75 105.58
68. A(C 6,C 7,H 22) 101.96 -0.001974 1.29 103.26
69. A(C 2,C 7,H 22) 108.60 0.003697 -1.32 107.28
70. A(C 6,C 7,C 8) 111.50 -0.002524 0.71 112.21
71. A(C 2,C 7,C 8) 116.48 0.000229 -0.37 116.11
72. A(C 2,C 7,C 6) 112.12 0.002936 -0.78 111.35
73. A(H 23,C 8,H 24) 102.93 0.000023 0.34 103.27
74. A(C 7,C 8,C 9) 114.92 -0.001920 0.41 115.33
75. A(C 9,C 8,H 24) 107.68 -0.003292 1.05 108.73
76. A(C 7,C 8,H 24) 109.64 0.002588 -0.41 109.23
77. A(C 9,C 8,H 23) 109.08 0.000540 -0.36 108.72
78. A(C 7,C 8,H 23) 111.84 0.002083 -0.94 110.90
79. A(C 0,C 9,C 8) 123.10 0.000466 -0.19 122.91
80. A(C 8,C 9,H 25) 118.16 0.001133 -0.21 117.95
81. A(C 0,C 9,H 25) 118.74 -0.001596 0.40 119.13
82. D(C 2,C 1,C 0,H 10) -171.15 -0.000570 0.28 -170.87
83. D(H 11,C 1,C 0,H 10) -44.07 0.002443 -1.14 -45.21
84. D(H 11,C 1,C 0,C 9) 136.70 0.002078 -0.32 136.38
85. D(C 2,C 1,C 0,C 9) 9.62 -0.000935 1.10 10.72
86. D(H 12,C 1,C 0,C 9) -114.43 -0.001320 0.77 -113.66
87. D(C 7,C 2,C 1,H 12) 124.67 -0.000595 0.22 124.89
88. D(C 3,C 2,C 1,C 0) 127.44 -0.000520 0.29 127.73
89. D(C 3,C 2,C 1,H 11) 3.75 0.000727 0.27 4.02
90. D(C 7,C 2,C 1,H 11) -120.62 0.002236 -0.84 -121.46
91. D(C 3,C 2,C 1,H 12) -110.95 -0.002104 1.33 -109.63
92. D(C 7,C 2,C 1,C 0) 3.06 0.000990 -0.82 2.25
93. D(H 14,C 3,C 2,C 1) 67.37 0.000538 -0.37 67.00
94. D(C 4,C 3,C 2,C 7) -43.20 -0.001220 1.63 -41.57
95. D(C 4,C 3,C 2,C 1) -172.85 -0.003169 1.87 -170.98
96. D(C 4,C 3,C 2,H 13) 71.57 -0.001090 1.76 73.33
97. D(H 14,C 3,C 2,H 13) -48.21 0.002618 -0.48 -48.69
98. D(H 14,C 3,C 2,C 7) -162.98 0.002487 -0.62 -163.59
99. D(H 16,C 4,C 3,H 14) -63.96 -0.002659 2.42 -61.55
100. D(C 5,C 4,C 3,H 15) -64.09 0.003239 -1.45 -65.54
101. D(H 16,C 4,C 3,C 2) 175.69 -0.000851 1.00 176.69
102. D(C 5,C 4,C 3,H 14) 178.02 0.001102 -0.16 177.86
103. D(C 5,C 4,C 3,C 2) 57.68 0.002909 -1.58 56.10
104. D(H 16,C 4,C 3,H 15) 53.92 -0.000521 1.12 55.05
105. D(H 18,C 5,C 4,H 17) 1.23 0.002320 -3.45 -2.22
106. D(H 18,C 5,C 4,H 16) 117.83 0.002062 -3.18 114.65
107. D(H 18,C 5,C 4,C 3) -125.06 -0.000970 -0.79 -125.86
108. D(C 6,C 5,C 4,H 17) 119.45 0.002673 -3.16 116.29
109. D(C 6,C 5,C 4,H 16) -123.95 0.002415 -2.89 -126.84
110. D(C 6,C 5,C 4,C 3) -6.84 -0.000617 -0.50 -7.34
111. D(C 7,C 6,C 5,H 18) 66.47 -0.001600 2.02 68.49
112. D(C 7,C 6,C 5,C 4) -52.11 0.000796 0.98 -51.13
113. D(H 20,C 6,C 5,H 19) -54.03 0.000794 0.81 -53.21
114. D(H 20,C 6,C 5,H 18) -171.80 -0.001691 2.17 -169.63
115. D(H 20,C 6,C 5,C 4) 69.62 0.000706 1.13 70.75
116. D(C 7,C 6,C 5,H 19) -175.76 0.000884 0.66 -175.10
117. D(C 8,C 7,C 6,H 20) 78.43 0.002753 -2.31 76.12
118. D(C 8,C 7,C 6,C 5) -160.24 0.003205 -1.91 -162.15
119. D(C 2,C 7,C 6,H 21) -173.93 -0.001001 -0.19 -174.12
120. D(C 2,C 7,C 6,H 20) -54.21 0.002069 -1.75 -55.96
121. D(C 2,C 7,C 6,C 5) 67.12 0.002521 -1.35 65.78
122. D(C 8,C 7,C 2,H 13) 101.64 0.005068 -3.24 98.40
123. D(C 8,C 7,C 2,C 3) -147.22 0.000537 -0.74 -147.95
124. D(C 8,C 7,C 2,C 1) -23.24 -0.001205 -0.02 -23.26
125. D(C 6,C 7,C 2,H 13) -128.24 0.004500 -3.32 -131.56
126. D(C 6,C 7,C 2,C 3) -17.09 -0.000030 -0.82 -17.92
127. D(C 8,C 7,C 6,H 21) -41.29 -0.000317 -0.75 -42.05
128. D(C 6,C 7,C 2,C 1) 106.88 -0.001772 -0.10 106.78
129. D(H 23,C 8,C 7,H 22) 26.32 0.001713 0.69 27.01
130. D(H 23,C 8,C 7,C 6) 135.87 -0.003064 2.80 138.67
131. D(H 23,C 8,C 7,C 2) -93.71 -0.001057 2.03 -91.68
132. D(C 9,C 8,C 7,H 22) 151.38 0.002656 -0.27 151.11
133. D(C 9,C 8,C 7,C 6) -99.07 -0.002121 1.84 -97.23
134. D(C 9,C 8,C 7,C 2) 31.35 -0.000113 1.07 32.42
135. D(H 25,C 9,C 8,H 23) -73.41 0.001538 -1.35 -74.77
136. D(H 25,C 9,C 8,C 7) 160.09 -0.000234 -0.10 159.99
137. D(C 0,C 9,C 8,H 24) -142.89 0.000550 -1.40 -144.29
138. D(C 0,C 9,C 8,H 23) 106.09 0.001891 -2.15 103.94
139. D(C 0,C 9,C 8,C 7) -20.40 0.000119 -0.90 -21.30
140. D(H 25,C 9,C 0,H 10) -0.23 0.000857 -0.28 -0.52
141. D(H 25,C 9,C 0,C 1) 178.98 0.001237 -1.12 177.85
142. D(C 8,C 9,C 0,H 10) -179.73 0.000489 0.51 -179.22
143. D(C 8,C 9,C 0,C 1) -0.53 0.000870 -0.33 -0.85
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.329 %)
Internal coordinates : 0.000 s ( 0.759 %)
B/P matrices and projection : 0.002 s (46.572 %)
Hessian update/contruction : 0.000 s ( 9.977 %)
Making the step : 0.001 s (27.020 %)
Converting the step to Cartesian: 0.000 s ( 3.480 %)
Storing new data : 0.000 s ( 0.780 %)
Checking convergence : 0.000 s ( 0.928 %)
Final printing : 0.000 s ( 9.133 %)
Total time : 0.005 s
Time for energy+gradient : 7.381 s
Time for complete geometry iter : 7.966 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.489163 0.870658 -0.381766
C -1.258496 1.659571 -0.024933
C -0.048506 0.868318 0.518057
C 1.211818 1.250319 -0.319673
C 2.439869 0.379375 -0.033095
C 2.146511 -1.134964 -0.241776
C 0.648237 -1.384033 -0.506474
C -0.191063 -0.683470 0.596558
C -1.635280 -1.232364 0.669185
C -2.665550 -0.425846 -0.064427
H -3.290233 1.415219 -0.911806
H -0.977698 2.256920 -0.921466
H -1.573652 2.439044 0.708129
H 0.170346 1.227185 1.544841
H 1.464412 2.313162 -0.119381
H 0.945606 1.184231 -1.396308
H 3.249476 0.699955 -0.723547
H 2.816708 0.581937 0.991603
H 2.419671 -1.691077 0.680076
H 2.747746 -1.556980 -1.072408
H 0.365411 -1.006922 -1.511992
H 0.432629 -2.471363 -0.479536
H 0.300350 -1.012647 1.537186
H -1.962275 -1.352499 1.728239
H -1.651489 -2.272859 0.277617
H -3.615386 -0.920871 -0.333413
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.703837 1.645305 -0.721432
1 C 6.0000 0 12.011 -2.378212 3.136135 -0.047116
2 C 6.0000 0 12.011 -0.091662 1.640884 0.978986
3 C 6.0000 0 12.011 2.290003 2.362760 -0.604095
4 C 6.0000 0 12.011 4.610685 0.716915 -0.062540
5 C 6.0000 0 12.011 4.056317 -2.144771 -0.456891
6 C 6.0000 0 12.011 1.224991 -2.615443 -0.957098
7 C 6.0000 0 12.011 -0.361057 -1.291571 1.127331
8 C 6.0000 0 12.011 -3.090232 -2.328831 1.264577
9 C 6.0000 0 12.011 -5.037159 -0.804733 -0.121749
10 H 1.0000 0 1.008 -6.217640 2.674377 -1.723064
11 H 1.0000 0 1.008 -1.847582 4.264961 -1.741318
12 H 1.0000 0 1.008 -2.973771 4.609126 1.338169
13 H 1.0000 0 1.008 0.321908 2.319043 2.919326
14 H 1.0000 0 1.008 2.767338 4.371243 -0.225597
15 H 1.0000 0 1.008 1.786937 2.237871 -2.638640
16 H 1.0000 0 1.008 6.140619 1.322723 -1.367306
17 H 1.0000 0 1.008 5.322808 1.099702 1.873859
18 H 1.0000 0 1.008 4.572515 -3.195673 1.285156
19 H 1.0000 0 1.008 5.192487 -2.942265 -2.026557
20 H 1.0000 0 1.008 0.690527 -1.902806 -2.857251
21 H 1.0000 0 1.008 0.817549 -4.670199 -0.906192
22 H 1.0000 0 1.008 0.567580 -1.913625 2.904861
23 H 1.0000 0 1.008 -3.708162 -2.555852 3.265899
24 H 1.0000 0 1.008 -3.120862 -4.295081 0.524620
25 H 1.0000 0 1.008 -6.832090 -1.740193 -0.630060
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504744918527 0.00000000 0.00000000
C 2 1 0 1.544342676480 117.10023050 0.00000000
C 3 2 1 1.560810891825 108.57524570 127.72549304
C 4 3 2 1.532573003712 114.05321057 189.01967482
C 5 4 3 1.556544564153 112.13502240 56.08923798
C 6 5 4 1.541727543966 111.30577234 352.65928253
C 7 6 5 1.553027527605 109.29180600 308.90665064
C 8 7 6 1.546713575319 112.20257186 197.84131048
C 1 2 3 1.346380224539 123.78753638 10.72312044
H 1 2 3 1.104175261755 116.65486887 189.13181239
H 2 1 3 1.113303456242 107.25481618 125.65542649
H 2 1 3 1.115473211038 106.92568683 235.61660425
H 3 2 1 1.109489174266 108.31348047 241.19331072
H 4 3 2 1.110656506357 108.72706493 66.98553046
H 4 3 2 1.111025986344 108.18439667 311.55532788
H 5 4 3 1.111286643655 107.67726937 176.67538801
H 5 4 3 1.110425894556 109.92698674 291.56385040
H 6 5 4 1.110715446590 109.23745772 234.11466293
H 6 5 4 1.108841708249 111.62376765 115.58278041
H 7 6 5 1.110526869792 110.37078822 70.78381966
H 7 6 5 1.108827478296 110.07289722 189.63957796
H 8 7 6 1.111137210066 103.21507226 310.99865724
H 9 8 7 1.114877832838 110.89823179 138.69852919
H 9 8 7 1.111853523021 109.21883021 25.54580141
H 10 1 2 1.104351133762 119.13787427 177.84817397
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.843555797426 0.00000000 0.00000000
C 2 1 0 2.918384715474 117.10023050 0.00000000
C 3 2 1 2.949505132391 108.57524570 127.72549304
C 4 3 2 2.896143257256 114.05321057 189.01967482
C 5 4 3 2.941442941493 112.13502240 56.08923798
C 6 5 4 2.913442831218 111.30577234 352.65928253
C 7 6 5 2.934796705614 109.29180600 308.90665064
C 8 7 6 2.922865064971 112.20257186 197.84131048
C 1 2 3 2.544289896506 123.78753638 10.72312044
H 1 2 3 2.086588848568 116.65486887 189.13181239
H 2 1 3 2.103838636246 107.25481618 125.65542649
H 2 1 3 2.107938878587 106.92568683 235.61660425
H 3 2 1 2.096630687914 108.31348047 241.19331072
H 4 3 2 2.098836625873 108.72706493 66.98553046
H 4 3 2 2.099534841860 108.18439667 311.55532788
H 5 4 3 2.100027412793 107.67726937 176.67538801
H 5 4 3 2.098400832725 109.92698674 291.56385040
H 6 5 4 2.098948006771 109.23745772 234.11466293
H 6 5 4 2.095407154460 111.62376765 115.58278041
H 7 6 5 2.098591648268 110.37078822 70.78381966
H 7 6 5 2.095380263745 110.07289722 189.63957796
H 8 7 6 2.099745024233 103.21507226 310.99865724
H 9 8 7 2.106813776843 110.89823179 138.69852919
H 9 8 7 2.101098659545 109.21883021 25.54580141
H 10 1 2 2.086921198495 119.13787427 177.84817397
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5523
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13825
la=0 lb=0: 1857 shell pairs
la=1 lb=0: 2082 shell pairs
la=1 lb=1: 614 shell pairs
la=2 lb=0: 582 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.68
MB left = 4085.32
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 551.155417150643 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.509e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110379
Total number of batches ... 1739
Average number of points per batch ... 63
Average number of grid points per atom ... 4245
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: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8560374219066489 0.00e+00 1.04e-03 8.41e-03 1.14e-02 0.700 0.2
2 -389.8566011564730616 -5.64e-04 8.94e-04 7.21e-03 8.86e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.8570231956837233 -4.22e-04 6.67e-04 5.33e-03 6.43e-03 0.700 0.2
4 -389.8573188205182305 -2.96e-04 1.59e-03 1.25e-02 4.57e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8580137862439869 -6.95e-04 4.58e-05 3.08e-04 2.80e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8580141214656578 -3.35e-07 4.48e-05 4.38e-04 5.56e-05 0.3
7 -389.8580138485231146 2.73e-07 2.75e-05 2.47e-04 9.63e-05 0.2
8 -389.8580143177549644 -4.69e-07 4.23e-06 3.46e-05 5.61e-06 0.2
9 -389.8580143067804329 1.10e-08 2.34e-06 2.82e-05 1.47e-05 0.2
10 -389.8580143169506300 -1.02e-08 1.63e-06 1.57e-05 4.66e-06 0.2
11 -389.8580143204721935 -3.52e-09 1.07e-06 1.05e-05 8.32e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.85801431827554 Eh -10608.57590 eV
Components:
Nuclear Repulsion : 551.15541715064319 Eh 14997.70137 eV
Electronic Energy : -941.01343146891872 Eh -25606.27727 eV
One Electron Energy: -1618.06406824597366 Eh -44029.76173 eV
Two Electron Energy: 677.05063677705493 Eh 18423.48446 eV
Virial components:
Potential Energy : -774.83180319587154 Eh -21084.24527 eV
Kinetic Energy : 384.97378887759601 Eh 10475.66937 eV
Virial Ratio : 2.01268716359864
DFT components:
N(Alpha) : 37.999986835768 electrons
N(Beta) : 37.999986835768 electrons
N(Total) : 75.999973671536 electrons
E(X) : -57.062648440237 Eh
E(C) : -2.515233709179 Eh
E(XC) : -59.577882149415 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.5216e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.0548e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0744e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7950e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.3245e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1254e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 3 sec
Finished LeanSCF after 3.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.027608699
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.885623017150
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000564885 0.000257141 -0.000137361
2 C : -0.000260285 0.000546821 -0.000019004
3 C : 0.000021623 0.000327440 0.000176323
4 C : 0.000348918 0.000423953 -0.000122367
5 C : 0.000520800 0.000119239 -0.000007882
6 C : 0.000440145 -0.000306280 -0.000075102
7 C : 0.000231933 -0.000501994 -0.000203713
8 C : -0.000034854 -0.000268118 0.000214723
9 C : -0.000362755 -0.000420888 0.000224311
10 C : -0.000600286 -0.000146024 -0.000027591
11 H : -0.000108498 0.000052976 -0.000052807
12 H : -0.000064761 0.000141675 -0.000048102
13 H : -0.000074071 0.000142614 0.000029972
14 H : 0.000017664 0.000124959 0.000121096
15 H : 0.000091725 0.000131547 -0.000011952
16 H : 0.000098513 0.000102102 -0.000076058
17 H : 0.000122780 0.000037573 -0.000024565
18 H : 0.000145323 0.000040150 0.000029218
19 H : 0.000118072 -0.000089101 0.000007122
20 H : 0.000098864 -0.000077297 -0.000044822
21 H : 0.000076649 -0.000126238 -0.000112272
22 H : 0.000043356 -0.000156746 -0.000049850
23 H : 0.000003177 -0.000096460 0.000110049
24 H : -0.000096232 -0.000099575 0.000099607
25 H : -0.000089773 -0.000119167 0.000027215
26 H : -0.000123141 -0.000040304 -0.000026188
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 ... 0.0018441391
RMS gradient ... 0.0002088076
MAX gradient ... 0.0006002857
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001884415 0.001784008 -0.001177272
2 C : 0.010016151 -0.002175665 0.001634563
3 C : -0.012102142 -0.003994541 0.002781244
4 C : 0.003060185 0.001631466 -0.006120427
5 C : -0.001355004 0.000409537 0.006934273
6 C : 0.006236998 -0.001581313 -0.000981474
7 C : -0.000290756 -0.005064153 -0.005489995
8 C : -0.000848780 0.009676067 0.002576801
9 C : 0.002691020 0.000252096 0.001338228
10 C : 0.000398461 -0.002047457 0.001412717
11 H : -0.000334586 -0.000044846 -0.000354625
12 H : -0.002779084 0.000645148 0.000043072
13 H : -0.001575532 0.000579097 -0.000764499
14 H : 0.003175058 0.000434222 -0.001644548
15 H : 0.001404759 -0.000598470 0.001824749
16 H : -0.001079054 -0.000274823 0.000348958
17 H : -0.000967765 -0.000092600 -0.002224979
18 H : 0.001229235 0.000956039 -0.000628808
19 H : -0.001796048 0.001340919 0.001339633
20 H : -0.001280738 -0.000404784 -0.000526074
21 H : 0.001594931 0.002046602 0.000443286
22 H : -0.000548638 0.000384365 0.002054602
23 H : -0.000055108 -0.002179323 -0.001489231
24 H : -0.000722591 -0.002383829 -0.001014226
25 H : -0.001370571 0.000315779 -0.000026018
26 H : -0.000815984 0.000386461 -0.000289950
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001845924 -0.0000155104 -0.0002429109
Norm of the Cartesian gradient ... 0.0260444938
RMS gradient ... 0.0029489582
MAX gradient ... 0.0121021421
-------
TIMINGS
-------
Total SCF gradient time .... 1.362 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.062 sec ( 4.6%)
RI-J Coulomb gradient .... 0.282 sec ( 20.7%)
XC gradient .... 0.977 sec ( 71.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.885623017 Eh
Current gradient norm .... 0.026044494 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 .... 0.961550632
Lowest eigenvalues of augmented Hessian:
-0.002320679 0.013488687 0.016182836 0.016373996 0.023751016
Length of the computed step .... 0.285609210
The final length of the internal step .... 0.285609210
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0238838420
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0495301806 RMS(Int)= 0.0239096739
Iter 5: RMS(Cart)= 0.0000000076 RMS(Int)= 0.0000000059
done
Storing new coordinates .... done
The predicted energy change is .... -0.001254992
Previously predicted energy change .... -0.003811789
Actually observed energy change .... -0.004750776
Ratio of predicted to observed change .... 1.246337504
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0047507758 0.0000050000 NO
RMS gradient 0.0011347778 0.0001000000 NO
MAX gradient 0.0042816234 0.0003000000 NO
RMS step 0.0238838420 0.0020000000 NO
MAX step 0.0757995826 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0132 Max(Angles) 1.67
Max(Dihed) 4.34 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) 1.5047 0.001436 -0.0008 1.5039
2. B(C 2,C 1) 1.5443 -0.003132 0.0126 1.5569
3. B(C 3,C 2) 1.5608 0.004282 -0.0074 1.5534
4. B(C 4,C 3) 1.5326 0.000119 0.0005 1.5330
5. B(C 5,C 4) 1.5565 0.000747 0.0022 1.5587
6. B(C 6,C 5) 1.5417 0.002251 -0.0027 1.5390
7. B(C 7,C 2) 1.5603 -0.002626 0.0132 1.5735
8. B(C 7,C 6) 1.5530 0.003286 -0.0070 1.5460
9. B(C 8,C 7) 1.5467 0.000777 0.0029 1.5497
10. B(C 9,C 8) 1.5000 0.000100 0.0014 1.5014
11. B(C 9,C 0) 1.3464 0.001300 0.0007 1.3471
12. B(H 10,C 0) 1.1042 0.000391 0.0004 1.1046
13. B(H 11,C 1) 1.1133 -0.000389 -0.0002 1.1131
14. B(H 12,C 1) 1.1155 0.000346 -0.0007 1.1148
15. B(H 13,C 2) 1.1095 -0.000756 0.0001 1.1095
16. B(H 14,C 3) 1.1107 0.000076 0.0004 1.1110
17. B(H 15,C 3) 1.1110 -0.000061 0.0016 1.1127
18. B(H 16,C 4) 1.1113 0.000651 -0.0017 1.1096
19. B(H 17,C 4) 1.1104 0.000011 0.0011 1.1116
20. B(H 18,C 5) 1.1107 -0.000001 0.0006 1.1113
21. B(H 19,C 5) 1.1088 -0.000147 0.0006 1.1095
22. B(H 20,C 6) 1.1105 -0.000115 0.0018 1.1124
23. B(H 21,C 6) 1.1088 -0.000220 0.0009 1.1097
24. B(H 22,C 7) 1.1111 -0.000639 -0.0000 1.1111
25. B(H 23,C 8) 1.1149 -0.000493 0.0000 1.1149
26. B(H 24,C 8) 1.1119 -0.000267 -0.0005 1.1114
27. B(H 25,C 9) 1.1044 0.000600 -0.0000 1.1043
28. A(C 1,C 0,H 10) 116.65 0.000673 -0.15 116.51
29. A(C 9,C 0,H 10) 119.54 0.000164 0.03 119.56
30. A(C 1,C 0,C 9) 123.79 -0.000837 0.11 123.90
31. A(H 11,C 1,H 12) 103.03 -0.000895 0.46 103.50
32. A(C 2,C 1,H 12) 110.38 0.001498 -0.51 109.88
33. A(C 2,C 1,H 11) 111.13 0.002297 -1.38 109.74
34. A(C 0,C 1,H 11) 107.25 -0.001855 0.77 108.02
35. A(C 0,C 1,C 2) 117.10 0.000059 0.12 117.22
36. A(C 0,C 1,H 12) 106.93 -0.001401 0.70 107.63
37. A(C 7,C 2,H 13) 107.05 0.001194 -0.80 106.25
38. A(C 1,C 2,H 13) 108.31 0.000447 -0.69 107.62
39. A(C 3,C 2,H 13) 104.97 -0.002187 1.67 106.64
40. A(C 1,C 2,C 7) 117.11 0.001248 -0.62 116.49
41. A(C 1,C 2,C 3) 108.58 -0.000330 0.07 108.64
42. A(C 3,C 2,C 7) 110.13 -0.000721 0.67 110.80
43. A(H 14,C 3,H 15) 106.63 0.000721 -0.90 105.73
44. A(C 4,C 3,H 15) 109.84 0.001407 -0.84 109.00
45. A(C 2,C 3,H 14) 108.73 0.000505 0.01 108.74
46. A(C 2,C 3,C 4) 114.05 -0.000492 0.39 114.45
47. A(C 4,C 3,H 14) 109.14 -0.001328 1.11 110.25
48. A(C 2,C 3,H 15) 108.18 -0.000724 0.15 108.34
49. A(C 5,C 4,H 16) 109.55 -0.000790 0.99 110.54
50. A(C 3,C 4,H 16) 107.68 -0.000993 1.03 108.71
51. A(C 3,C 4,C 5) 112.14 0.000733 -0.45 111.69
52. A(H 16,C 4,H 17) 105.87 -0.000390 0.07 105.95
53. A(C 5,C 4,H 17) 111.42 0.001884 -1.07 110.35
54. A(C 3,C 4,H 17) 109.93 -0.000618 -0.39 109.54
55. A(C 4,C 5,C 6) 111.31 -0.000822 0.94 112.25
56. A(H 18,C 5,H 19) 107.33 0.001164 -0.90 106.42
57. A(C 6,C 5,H 19) 109.68 -0.001660 0.52 110.20
58. A(C 4,C 5,H 19) 111.62 0.001478 -0.66 110.96
59. A(C 6,C 5,H 18) 107.49 0.000418 -0.14 107.35
60. A(C 4,C 5,H 18) 109.24 -0.000534 0.23 109.47
61. A(H 20,C 6,H 21) 107.79 0.002318 -1.29 106.50
62. A(C 5,C 6,H 21) 110.07 0.000775 -0.20 109.87
63. A(C 7,C 6,H 20) 110.63 0.000532 -0.35 110.28
64. A(C 5,C 6,H 20) 110.37 -0.000421 0.41 110.78
65. A(C 7,C 6,H 21) 108.66 -0.002573 0.83 109.49
66. A(C 5,C 6,C 7) 109.29 -0.000626 0.61 109.91
67. A(C 8,C 7,H 22) 105.55 -0.001009 0.57 106.12
68. A(C 6,C 7,H 22) 103.22 -0.001619 1.33 104.54
69. A(C 2,C 7,H 22) 107.27 0.001799 -0.95 106.31
70. A(C 6,C 7,C 8) 112.20 -0.000800 0.37 112.58
71. A(C 2,C 7,C 8) 116.14 0.000222 -0.48 115.66
72. A(C 2,C 7,C 6) 111.32 0.001183 -0.57 110.75
73. A(H 23,C 8,H 24) 103.26 -0.000566 0.52 103.78
74. A(C 7,C 8,C 9) 115.31 -0.000488 0.06 115.37
75. A(C 9,C 8,H 24) 108.72 -0.001612 0.82 109.54
76. A(C 7,C 8,H 24) 109.22 0.001553 -0.37 108.85
77. A(C 9,C 8,H 23) 108.73 -0.000092 -0.15 108.58
78. A(C 7,C 8,H 23) 110.90 0.001139 -0.78 110.11
79. A(C 0,C 9,C 8) 122.89 -0.000050 -0.18 122.71
80. A(C 8,C 9,H 25) 117.96 0.000755 -0.15 117.81
81. A(C 0,C 9,H 25) 119.14 -0.000699 0.32 119.46
82. D(C 2,C 1,C 0,H 10) -170.87 -0.000281 0.45 -170.42
83. D(H 11,C 1,C 0,H 10) -45.21 0.001283 -0.67 -45.88
84. D(H 11,C 1,C 0,C 9) 136.38 0.001242 -0.09 136.28
85. D(C 2,C 1,C 0,C 9) 10.72 -0.000322 1.02 11.74
86. D(H 12,C 1,C 0,C 9) -113.66 -0.001201 1.03 -112.63
87. D(C 7,C 2,C 1,H 12) 124.90 -0.000336 0.24 125.14
88. D(C 3,C 2,C 1,C 0) 127.73 -0.000043 0.11 127.84
89. D(C 3,C 2,C 1,H 11) 4.02 0.000470 0.16 4.18
90. D(C 7,C 2,C 1,H 11) -121.43 0.000772 -0.34 -121.77
91. D(C 3,C 2,C 1,H 12) -109.66 -0.000638 0.74 -108.91
92. D(C 7,C 2,C 1,C 0) 2.28 0.000259 -0.39 1.89
93. D(H 14,C 3,C 2,C 1) 66.99 0.000286 0.36 67.35
94. D(C 4,C 3,C 2,C 7) -41.55 -0.000550 1.78 -39.76
95. D(C 4,C 3,C 2,C 1) -170.98 -0.001387 2.04 -168.94
96. D(C 4,C 3,C 2,H 13) 73.36 -0.000653 1.99 75.35
97. D(H 14,C 3,C 2,H 13) -48.67 0.001019 0.32 -48.35
98. D(H 14,C 3,C 2,C 7) -163.58 0.001123 0.11 -163.47
99. D(H 16,C 4,C 3,H 14) -61.52 -0.001158 2.68 -58.84
100. D(C 5,C 4,C 3,H 15) -65.54 0.000932 0.18 -65.36
101. D(H 16,C 4,C 3,C 2) 176.68 -0.000490 1.63 178.31
102. D(C 5,C 4,C 3,H 14) 177.90 0.000029 1.07 178.97
103. D(C 5,C 4,C 3,C 2) 56.09 0.000698 0.02 56.11
104. D(H 16,C 4,C 3,H 15) 55.05 -0.000255 1.79 56.84
105. D(H 18,C 5,C 4,H 17) -2.19 0.001431 -4.34 -6.53
106. D(H 18,C 5,C 4,H 16) 114.62 0.001587 -4.25 110.37
107. D(H 18,C 5,C 4,C 3) -125.89 0.000283 -2.60 -128.49
108. D(C 6,C 5,C 4,H 17) 116.35 0.001107 -3.83 112.53
109. D(C 6,C 5,C 4,H 16) -126.83 0.001263 -3.73 -130.57
110. D(C 6,C 5,C 4,C 3) -7.34 -0.000042 -2.09 -9.43
111. D(C 7,C 6,C 5,H 18) 68.49 -0.000660 2.68 71.17
112. D(C 7,C 6,C 5,C 4) -51.09 0.000211 1.96 -49.14
113. D(H 20,C 6,C 5,H 19) -53.25 0.000057 2.02 -51.22
114. D(H 20,C 6,C 5,H 18) -169.63 -0.000677 2.90 -166.73
115. D(H 20,C 6,C 5,C 4) 70.78 0.000193 2.17 72.96
116. D(C 7,C 6,C 5,H 19) -175.12 0.000075 1.80 -173.32
117. D(C 8,C 7,C 6,H 20) 76.12 0.001659 -1.97 74.15
118. D(C 8,C 7,C 6,C 5) -162.16 0.001065 -1.28 -163.43
119. D(C 2,C 7,C 6,H 21) -174.10 -0.000576 0.14 -173.96
120. D(C 2,C 7,C 6,H 20) -55.96 0.000995 -1.12 -57.08
121. D(C 2,C 7,C 6,C 5) 65.77 0.000401 -0.43 65.34
122. D(C 8,C 7,C 2,H 13) 98.47 0.002244 -3.10 95.37
123. D(C 8,C 7,C 2,C 3) -147.95 -0.000044 -1.22 -149.17
124. D(C 8,C 7,C 2,C 1) -23.28 -0.000133 -1.03 -24.31
125. D(C 6,C 7,C 2,H 13) -131.49 0.002439 -3.57 -135.05
126. D(C 6,C 7,C 2,C 3) -17.90 0.000151 -1.69 -19.59
127. D(C 8,C 7,C 6,H 21) -42.02 0.000088 -0.71 -42.73
128. D(C 6,C 7,C 2,C 1) 106.76 0.000062 -1.50 105.27
129. D(H 23,C 8,C 7,H 22) 26.99 0.000891 1.84 28.83
130. D(H 23,C 8,C 7,C 6) 138.70 -0.001935 3.82 142.52
131. D(H 23,C 8,C 7,C 2) -91.68 -0.000785 2.92 -88.76
132. D(C 9,C 8,C 7,H 22) 151.10 0.001331 1.02 152.12
133. D(C 9,C 8,C 7,C 6) -97.19 -0.001496 3.00 -94.19
134. D(C 9,C 8,C 7,C 2) 32.43 -0.000346 2.10 34.53
135. D(H 25,C 9,C 8,H 23) -74.77 0.001210 -2.16 -76.94
136. D(H 25,C 9,C 8,C 7) 159.99 0.000129 -1.03 158.96
137. D(C 0,C 9,C 8,H 24) -144.29 -0.000009 -1.86 -146.15
138. D(C 0,C 9,C 8,H 23) 103.95 0.001504 -2.80 101.16
139. D(C 0,C 9,C 8,C 7) -21.29 0.000423 -1.66 -22.95
140. D(H 25,C 9,C 0,H 10) -0.52 0.000479 -0.07 -0.59
141. D(H 25,C 9,C 0,C 1) 177.85 0.000528 -0.66 177.19
142. D(C 8,C 9,C 0,H 10) -179.23 0.000163 0.57 -178.66
143. D(C 8,C 9,C 0,C 1) -0.86 0.000212 -0.02 -0.88
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.407 %)
Internal coordinates : 0.000 s ( 0.621 %)
B/P matrices and projection : 0.002 s (44.542 %)
Hessian update/contruction : 0.000 s ( 7.577 %)
Making the step : 0.001 s (30.116 %)
Converting the step to Cartesian: 0.000 s ( 3.703 %)
Storing new data : 0.000 s ( 0.599 %)
Checking convergence : 0.000 s ( 0.835 %)
Final printing : 0.001 s (11.580 %)
Total time : 0.005 s
Time for energy+gradient : 7.171 s
Time for complete geometry iter : 7.762 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.480138 0.853309 -0.410300
C -1.261393 1.653986 -0.042377
C -0.039550 0.872081 0.523124
C 1.222590 1.261976 -0.294211
C 2.446945 0.378122 -0.029178
C 2.134661 -1.127982 -0.281936
C 0.633143 -1.381340 -0.504863
C -0.186929 -0.692025 0.609789
C -1.639136 -1.225773 0.696365
C -2.659824 -0.438671 -0.073722
H -3.275110 1.389288 -0.958756
H -0.951687 2.240230 -0.936430
H -1.579009 2.437410 0.684286
H 0.132252 1.224826 1.560982
H 1.465531 2.326595 -0.089327
H 0.967798 1.213097 -1.376218
H 3.278562 0.718129 -0.680375
H 2.795072 0.530267 1.015446
H 2.443139 -1.723813 0.603971
H 2.720416 -1.516122 -1.140516
H 0.314151 -1.010178 -1.503769
H 0.429106 -2.472103 -0.493939
H 0.311564 -1.000519 1.553648
H -1.963879 -1.282870 1.761420
H -1.653595 -2.284399 0.358258
H -3.604682 -0.943520 -0.341881
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.686782 1.612520 -0.775354
1 C 6.0000 0 12.011 -2.383688 3.125580 -0.080081
2 C 6.0000 0 12.011 -0.074739 1.647995 0.988561
3 C 6.0000 0 12.011 2.310360 2.384790 -0.555979
4 C 6.0000 0 12.011 4.624057 0.714546 -0.055138
5 C 6.0000 0 12.011 4.033925 -2.131577 -0.532782
6 C 6.0000 0 12.011 1.196466 -2.610354 -0.954053
7 C 6.0000 0 12.011 -0.353245 -1.307738 1.152333
8 C 6.0000 0 12.011 -3.097519 -2.316375 1.315938
9 C 6.0000 0 12.011 -5.026340 -0.828968 -0.139313
10 H 1.0000 0 1.008 -6.189060 2.625373 -1.811785
11 H 1.0000 0 1.008 -1.798428 4.233421 -1.769597
12 H 1.0000 0 1.008 -2.983894 4.606038 1.293112
13 H 1.0000 0 1.008 0.249921 2.314586 2.949829
14 H 1.0000 0 1.008 2.769452 4.396627 -0.168804
15 H 1.0000 0 1.008 1.828874 2.292421 -2.600675
16 H 1.0000 0 1.008 6.195585 1.357067 -1.285723
17 H 1.0000 0 1.008 5.281921 1.002059 1.918915
18 H 1.0000 0 1.008 4.616863 -3.257535 1.141340
19 H 1.0000 0 1.008 5.140840 -2.865055 -2.155262
20 H 1.0000 0 1.008 0.593659 -1.908959 -2.841712
21 H 1.0000 0 1.008 0.810892 -4.671598 -0.933409
22 H 1.0000 0 1.008 0.588771 -1.890707 2.935969
23 H 1.0000 0 1.008 -3.711193 -2.424273 3.328601
24 H 1.0000 0 1.008 -3.124842 -4.316889 0.677010
25 H 1.0000 0 1.008 -6.811862 -1.782995 -0.646061
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503924327303 0.00000000 0.00000000
C 2 1 0 1.556941433180 117.22251134 0.00000000
C 3 2 1 1.553400365501 108.69133168 127.84017033
C 4 3 2 1.533130088120 114.40636664 191.05264238
C 5 4 3 1.558767715311 111.65413629 56.06842529
C 6 5 4 1.538975443779 112.21097790 350.54934921
C 7 6 5 1.546001558939 109.85833520 310.87774552
C 8 7 6 1.549608808908 112.56997019 196.53904695
C 1 2 3 1.347139097352 123.88726769 11.73117535
H 1 2 3 1.104561966407 116.51144881 189.56855902
H 2 1 3 1.113073092740 108.02214469 124.53790677
H 2 1 3 1.114752260290 107.62186145 235.64567126
H 3 2 1 1.109546975579 107.55370021 242.94701960
H 4 3 2 1.111040131651 108.73199206 67.34358061
H 4 3 2 1.112674979039 108.33518144 312.86293447
H 5 4 3 1.109617204127 108.68809981 178.27827775
H 5 4 3 1.111566341853 109.49113346 293.58858290
H 6 5 4 1.111307517216 109.46092089 231.49064797
H 6 5 4 1.109467758731 110.96123779 114.32655626
H 7 6 5 1.112353188544 110.78983568 72.96860283
H 7 6 5 1.109736423253 109.86302330 190.37165905
H 8 7 6 1.111096185765 104.51838321 311.24131922
H 9 8 7 1.114926031794 110.11895907 142.55427311
H 9 8 7 1.111402348792 108.86137955 29.41061258
H 10 1 2 1.104326857066 119.46491939 177.17715039
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842005104745 0.00000000 0.00000000
C 2 1 0 2.942192915265 117.22251134 0.00000000
C 3 2 1 2.935501267129 108.69133168 127.84017033
C 4 3 2 2.897195994222 114.40636664 191.05264238
C 5 4 3 2.945644088337 111.65413629 56.06842529
C 6 5 4 2.908242115572 112.21097790 350.54934921
C 7 6 5 2.921519549009 109.85833520 310.87774552
C 8 7 6 2.928336263548 112.56997019 196.53904695
C 1 2 3 2.545723958293 123.88726769 11.73117535
H 1 2 3 2.087319614455 116.51144881 189.56855902
H 2 1 3 2.103403312315 108.02214469 124.53790677
H 2 1 3 2.106576479117 107.62186145 235.64567126
H 3 2 1 2.096739916565 107.55370021 242.94701960
H 4 3 2 2.099561572617 108.73199206 67.34358061
H 4 3 2 2.102650986450 108.33518144 312.86293447
H 5 4 3 2.096872629287 108.68809981 178.27827775
H 5 4 3 2.100555965787 109.49113346 293.58858290
H 6 5 4 2.100066858107 109.46092089 231.49064797
H 6 5 4 2.096590218418 110.96123779 114.32655626
H 7 6 5 2.102042890542 110.78983568 72.96860283
H 7 6 5 2.097097920785 109.86302330 190.37165905
H 8 7 6 2.099667499541 104.51838321 311.24131922
H 9 8 7 2.106904859670 110.11895907 142.55427311
H 9 8 7 2.100246063813 108.86137955 29.41061258
H 10 1 2 2.086875322189 119.46491939 177.17715039
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5522
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13828
la=0 lb=0: 1857 shell pairs
la=1 lb=0: 2081 shell pairs
la=1 lb=1: 614 shell pairs
la=2 lb=0: 582 shell pairs
la=2 lb=1: 336 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.68
MB left = 4085.32
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 550.744574694802 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.741e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110383
Total number of batches ... 1740
Average number of points per batch ... 63
Average number of grid points per atom ... 4246
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: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8571361591284585 0.00e+00 6.97e-04 4.51e-03 1.57e-02 0.700 0.3
2 -389.8578410902618998 -7.05e-04 6.08e-04 4.11e-03 1.22e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8583781069626184 -5.37e-04 4.60e-04 3.11e-03 8.83e-03 0.700 0.2
4 -389.8587574619251654 -3.79e-04 1.11e-03 7.47e-03 6.27e-03 0.000 0.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8596467945798167 -8.89e-04 3.71e-05 1.63e-04 9.95e-05 0.3
*** Restarting incremental Fock matrix formation ***
6 -389.8596471179930631 -3.23e-07 3.14e-05 2.47e-04 3.05e-05 0.3
7 -389.8596471141669326 3.83e-09 1.43e-05 1.39e-04 3.54e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.85964723421364 Eh -10608.62033 eV
Components:
Nuclear Repulsion : 550.74457469480183 Eh 14986.52178 eV
Electronic Energy : -940.60422192901547 Eh -25595.14211 eV
One Electron Energy: -1617.25257825921608 Eh -44007.67996 eV
Two Electron Energy: 676.64835633020061 Eh 18412.53785 eV
Virial components:
Potential Energy : -774.79529548757159 Eh -21083.25184 eV
Kinetic Energy : 384.93564825335790 Eh 10474.63151 eV
Virial Ratio : 2.01279174584946
DFT components:
N(Alpha) : 37.999995563132 electrons
N(Beta) : 37.999995563132 electrons
N(Total) : 75.999991126263 electrons
E(X) : -57.054261541959 Eh
E(C) : -2.514304250667 Eh
E(XC) : -59.568565792627 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.8261e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3906e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4319e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 9.9539e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.5401e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.9752e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.027600839
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.887248073600
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000567597 0.000254604 -0.000147141
2 C : -0.000260753 0.000547111 -0.000025218
3 C : 0.000023466 0.000327542 0.000179180
4 C : 0.000350507 0.000428026 -0.000113326
5 C : 0.000523372 0.000117097 -0.000004392
6 C : 0.000439911 -0.000306211 -0.000087662
7 C : 0.000231274 -0.000505541 -0.000205701
8 C : -0.000035303 -0.000268984 0.000221272
9 C : -0.000360670 -0.000415253 0.000234466
10 C : -0.000600845 -0.000147726 -0.000030052
11 H : -0.000108455 0.000052298 -0.000055253
12 H : -0.000064871 0.000142669 -0.000049456
13 H : -0.000074750 0.000143552 0.000027772
14 H : 0.000016663 0.000124705 0.000122663
15 H : 0.000091553 0.000132057 -0.000009360
16 H : 0.000099825 0.000102944 -0.000072726
17 H : 0.000122676 0.000037688 -0.000023350
18 H : 0.000145087 0.000038303 0.000028760
19 H : 0.000116199 -0.000089125 0.000003232
20 H : 0.000098202 -0.000076430 -0.000048426
21 H : 0.000075380 -0.000128270 -0.000112908
22 H : 0.000043961 -0.000157441 -0.000050622
23 H : 0.000003402 -0.000095647 0.000112157
24 H : -0.000095866 -0.000097989 0.000101078
25 H : -0.000088781 -0.000118878 0.000031685
26 H : -0.000123585 -0.000041101 -0.000026671
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 ... 0.0018500378
RMS gradient ... 0.0002094755
MAX gradient ... 0.0006008447
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001148750 0.001540713 -0.001423375
2 C : 0.002556711 0.000667351 0.001044385
3 C : -0.002038933 0.000459402 0.001248911
4 C : 0.001414620 0.001134994 -0.001754944
5 C : 0.002195302 0.001533879 0.000414700
6 C : 0.001775490 -0.001320213 -0.000522983
7 C : 0.000574237 -0.003468169 -0.001118362
8 C : -0.000005403 0.001679486 0.002868458
9 C : -0.000528652 -0.001125887 -0.000181070
10 C : -0.000837611 -0.001766947 0.001061373
11 H : -0.000391564 0.000240898 -0.000300537
12 H : -0.000741885 0.000149451 0.000283797
13 H : -0.000684905 0.000438271 -0.000515117
14 H : 0.000895724 -0.000277190 -0.000806565
15 H : 0.000092410 -0.000004577 0.000731124
16 H : -0.000240224 0.000088127 -0.000322578
17 H : -0.000651603 0.000364970 -0.000893982
18 H : 0.000604987 0.000103208 0.000110136
19 H : -0.001650527 0.000117825 0.000906357
20 H : 0.000125356 -0.000097106 0.000223541
21 H : 0.000712960 0.000948915 -0.000419052
22 H : -0.000412773 0.000179103 0.000533307
23 H : -0.000045737 -0.000309610 -0.000805396
24 H : -0.000240701 -0.001559126 -0.000666779
25 H : -0.000467890 0.000273215 0.000114628
26 H : -0.000860641 0.000009017 0.000190021
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0002155762 -0.0001649062 -0.0000704544
Norm of the Cartesian gradient ... 0.0092805808
RMS gradient ... 0.0010508189
MAX gradient ... 0.0034681687
-------
TIMINGS
-------
Total SCF gradient time .... 1.306 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.061 sec ( 4.6%)
RI-J Coulomb gradient .... 0.279 sec ( 21.4%)
XC gradient .... 0.886 sec ( 67.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.887248074 Eh
Current gradient norm .... 0.009280581 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 .... 0.937118476
Lowest eigenvalues of augmented Hessian:
-0.001355450 0.008424363 0.016037410 0.016206202 0.023666460
Length of the computed step .... 0.372430398
The final length of the internal step .... 0.372430398
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0311441945
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0707647424 RMS(Int)= 0.7389512064
Iter 5: RMS(Cart)= 0.0000000463 RMS(Int)= 0.0000000327
done
Storing new coordinates .... done
The predicted energy change is .... -0.000771728
Previously predicted energy change .... -0.001254992
Actually observed energy change .... -0.001625056
Ratio of predicted to observed change .... 1.294874368
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0016250564 0.0000050000 NO
RMS gradient 0.0007077429 0.0001000000 NO
MAX gradient 0.0030187943 0.0003000000 NO
RMS step 0.0311441945 0.0020000000 NO
MAX step 0.0953592494 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0086 Max(Angles) 1.16
Max(Dihed) 5.46 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) 1.5039 0.002110 -0.0029 1.5010
2. B(C 2,C 1) 1.5569 0.000970 0.0064 1.5634
3. B(C 3,C 2) 1.5534 0.003019 -0.0086 1.5448
4. B(C 4,C 3) 1.5331 0.001213 -0.0018 1.5313
5. B(C 5,C 4) 1.5588 0.002346 -0.0020 1.5568
6. B(C 6,C 5) 1.5390 0.001278 -0.0026 1.5364
7. B(C 7,C 2) 1.5734 0.001833 0.0051 1.5786
8. B(C 7,C 6) 1.5460 0.002197 -0.0069 1.5391
9. B(C 8,C 7) 1.5496 0.002852 -0.0026 1.5470
10. B(C 9,C 8) 1.5015 0.001079 -0.0007 1.5008
11. B(C 9,C 0) 1.3471 0.002628 -0.0013 1.3459
12. B(H 10,C 0) 1.1046 0.000547 -0.0004 1.1042
13. B(H 11,C 1) 1.1131 -0.000355 0.0002 1.1132
14. B(H 12,C 1) 1.1148 0.000166 -0.0006 1.1142
15. B(H 13,C 2) 1.1095 -0.000705 0.0009 1.1104
16. B(H 14,C 3) 1.1110 0.000150 0.0001 1.1111
17. B(H 15,C 3) 1.1127 0.000368 0.0005 1.1132
18. B(H 16,C 4) 1.1096 0.000150 -0.0010 1.1087
19. B(H 17,C 4) 1.1116 0.000305 0.0004 1.1119
20. B(H 18,C 5) 1.1113 0.000201 0.0000 1.1114
21. B(H 19,C 5) 1.1095 -0.000073 0.0006 1.1100
22. B(H 20,C 6) 1.1124 0.000487 0.0004 1.1127
23. B(H 21,C 6) 1.1097 -0.000094 0.0008 1.1105
24. B(H 22,C 7) 1.1111 -0.000618 0.0007 1.1118
25. B(H 23,C 8) 1.1149 -0.000484 0.0006 1.1156
26. B(H 24,C 8) 1.1114 -0.000291 -0.0001 1.1113
27. B(H 25,C 9) 1.1043 0.000686 -0.0008 1.1035
28. A(C 1,C 0,H 10) 116.51 0.000100 -0.05 116.46
29. A(C 9,C 0,H 10) 119.57 0.000047 0.04 119.61
30. A(C 1,C 0,C 9) 123.89 -0.000149 -0.00 123.88
31. A(H 11,C 1,H 12) 103.46 -0.000433 0.42 103.88
32. A(C 2,C 1,H 12) 109.86 0.000751 -0.47 109.39
33. A(C 2,C 1,H 11) 109.75 0.000438 -0.88 108.87
34. A(C 0,C 1,H 11) 108.02 -0.000557 0.57 108.59
35. A(C 0,C 1,C 2) 117.22 0.000368 -0.08 117.14
36. A(C 0,C 1,H 12) 107.62 -0.000700 0.55 108.17
37. A(C 7,C 2,H 13) 106.20 0.000164 -0.48 105.72
38. A(C 1,C 2,H 13) 107.55 0.000071 -0.44 107.11
39. A(C 3,C 2,H 13) 106.65 -0.000470 1.12 107.78
40. A(C 1,C 2,C 7) 116.47 -0.000066 -0.43 116.04
41. A(C 1,C 2,C 3) 108.69 0.000264 0.09 108.78
42. A(C 3,C 2,C 7) 110.77 -0.000013 0.24 111.01
43. A(H 14,C 3,H 15) 105.75 0.000233 -0.62 105.14
44. A(C 4,C 3,H 15) 109.01 0.000337 -0.55 108.45
45. A(C 2,C 3,H 14) 108.73 0.000015 0.13 108.86
46. A(C 2,C 3,C 4) 114.41 0.000019 0.03 114.43
47. A(C 4,C 3,H 14) 110.24 -0.000286 0.79 111.03
48. A(C 2,C 3,H 15) 108.34 -0.000300 0.16 108.49
49. A(C 5,C 4,H 16) 110.55 0.000451 0.41 110.97
50. A(C 3,C 4,H 16) 108.69 -0.000253 0.69 109.38
51. A(C 3,C 4,C 5) 111.65 -0.000211 -0.32 111.33
52. A(H 16,C 4,H 17) 105.95 -0.000048 0.03 105.98
53. A(C 5,C 4,H 17) 110.33 0.000201 -0.60 109.73
54. A(C 3,C 4,H 17) 109.49 -0.000140 -0.21 109.29
55. A(C 4,C 5,C 6) 112.21 0.000563 0.46 112.67
56. A(H 18,C 5,H 19) 106.43 0.000096 -0.59 105.84
57. A(C 6,C 5,H 19) 110.21 0.000234 0.15 110.36
58. A(C 4,C 5,H 19) 110.96 -0.000302 -0.34 110.62
59. A(C 6,C 5,H 18) 107.34 -0.000684 0.22 107.56
60. A(C 4,C 5,H 18) 109.46 0.000055 0.06 109.52
61. A(H 20,C 6,H 21) 106.50 0.000543 -0.89 105.62
62. A(C 5,C 6,H 21) 109.86 0.000700 -0.32 109.55
63. A(C 7,C 6,H 20) 110.28 0.000583 -0.41 109.86
64. A(C 5,C 6,H 20) 110.79 -0.000796 0.51 111.30
65. A(C 7,C 6,H 21) 109.49 -0.000832 0.59 110.08
66. A(C 5,C 6,C 7) 109.86 -0.000179 0.48 110.34
67. A(C 8,C 7,H 22) 106.10 -0.000011 0.43 106.53
68. A(C 6,C 7,H 22) 104.52 -0.000827 1.16 105.68
69. A(C 2,C 7,H 22) 106.31 0.000435 -0.58 105.72
70. A(C 6,C 7,C 8) 112.57 -0.000123 0.27 112.84
71. A(C 2,C 7,C 8) 115.67 0.000223 -0.63 115.05
72. A(C 2,C 7,C 6) 110.72 0.000208 -0.43 110.30
73. A(H 23,C 8,H 24) 103.77 -0.000367 0.48 104.25
74. A(C 7,C 8,C 9) 115.33 0.000058 -0.26 115.07
75. A(C 9,C 8,H 24) 109.54 -0.000475 0.64 110.18
76. A(C 7,C 8,H 24) 108.86 0.000597 -0.24 108.62
77. A(C 9,C 8,H 23) 108.59 -0.000214 0.01 108.60
78. A(C 7,C 8,H 23) 110.12 0.000348 -0.53 109.58
79. A(C 0,C 9,C 8) 122.70 -0.000122 -0.22 122.48
80. A(C 8,C 9,H 25) 117.81 0.000259 -0.06 117.75
81. A(C 0,C 9,H 25) 119.46 -0.000134 0.27 119.73
82. D(C 2,C 1,C 0,H 10) -170.43 -0.000104 0.75 -169.68
83. D(H 11,C 1,C 0,H 10) -45.89 0.000292 -0.01 -45.91
84. D(H 11,C 1,C 0,C 9) 136.27 0.000348 0.31 136.58
85. D(C 2,C 1,C 0,C 9) 11.73 -0.000048 1.07 12.80
86. D(H 12,C 1,C 0,C 9) -112.62 -0.000740 1.30 -111.33
87. D(C 7,C 2,C 1,H 12) 125.14 -0.000145 0.38 125.52
88. D(C 3,C 2,C 1,C 0) 127.84 0.000044 0.17 128.01
89. D(C 3,C 2,C 1,H 11) 4.17 0.000144 0.21 4.39
90. D(C 7,C 2,C 1,H 11) -121.74 -0.000014 0.14 -121.61
91. D(C 3,C 2,C 1,H 12) -108.94 0.000013 0.46 -108.49
92. D(C 7,C 2,C 1,C 0) 1.92 -0.000113 0.09 2.01
93. D(H 14,C 3,C 2,C 1) 67.34 0.000019 1.25 68.59
94. D(C 4,C 3,C 2,C 7) -39.78 -0.000224 2.11 -37.68
95. D(C 4,C 3,C 2,C 1) -168.95 -0.000330 2.40 -166.54
96. D(C 4,C 3,C 2,H 13) 75.36 -0.000300 2.30 77.67
97. D(H 14,C 3,C 2,H 13) -48.35 0.000049 1.15 -47.20
98. D(H 14,C 3,C 2,C 7) -163.49 0.000124 0.95 -162.54
99. D(H 16,C 4,C 3,H 14) -58.82 -0.000378 3.13 -55.69
100. D(C 5,C 4,C 3,H 15) -65.37 -0.000321 1.73 -63.64
101. D(H 16,C 4,C 3,C 2) 178.28 -0.000189 2.32 180.60
102. D(C 5,C 4,C 3,H 14) 178.97 -0.000635 2.34 181.31
103. D(C 5,C 4,C 3,C 2) 56.07 -0.000446 1.53 57.60
104. D(H 16,C 4,C 3,H 15) 56.84 -0.000064 2.52 59.36
105. D(H 18,C 5,C 4,H 17) -6.51 0.000785 -5.37 -11.88
106. D(H 18,C 5,C 4,H 16) 110.36 0.001120 -5.46 104.89
107. D(H 18,C 5,C 4,C 3) -128.51 0.000967 -4.50 -133.01
108. D(C 6,C 5,C 4,H 17) 112.55 0.000320 -4.76 107.78
109. D(C 6,C 5,C 4,H 16) -130.58 0.000656 -4.86 -135.44
110. D(C 6,C 5,C 4,C 3) -9.45 0.000503 -3.90 -13.35
111. D(C 7,C 6,C 5,H 18) 71.17 -0.000249 3.53 74.71
112. D(C 7,C 6,C 5,C 4) -49.12 -0.000207 3.06 -46.06
113. D(H 20,C 6,C 5,H 19) -51.23 -0.000311 3.16 -48.07
114. D(H 20,C 6,C 5,H 18) -166.73 -0.000165 3.67 -163.06
115. D(H 20,C 6,C 5,C 4) 72.97 -0.000123 3.20 76.17
116. D(C 7,C 6,C 5,H 19) -173.32 -0.000395 3.03 -170.29
117. D(C 8,C 7,C 6,H 20) 74.14 0.000632 -1.27 72.87
118. D(C 8,C 7,C 6,C 5) -163.46 -0.000101 -0.58 -164.04
119. D(C 2,C 7,C 6,H 21) -173.94 -0.000261 0.72 -173.23
120. D(C 2,C 7,C 6,H 20) -57.07 0.000245 -0.25 -57.32
121. D(C 2,C 7,C 6,C 5) 65.32 -0.000488 0.45 65.77
122. D(C 8,C 7,C 2,H 13) 95.40 0.000628 -3.37 92.03
123. D(C 8,C 7,C 2,C 3) -149.17 0.000158 -2.20 -151.37
124. D(C 8,C 7,C 2,C 1) -24.30 0.000457 -2.21 -26.51
125. D(C 6,C 7,C 2,H 13) -135.02 0.000846 -3.98 -138.99
126. D(C 6,C 7,C 2,C 3) -19.59 0.000376 -2.80 -22.39
127. D(C 8,C 7,C 6,H 21) -42.73 0.000126 -0.30 -43.03
128. D(C 6,C 7,C 2,C 1) 105.28 0.000675 -2.81 102.47
129. D(H 23,C 8,C 7,H 22) 28.82 0.000062 3.19 32.01
130. D(H 23,C 8,C 7,C 6) 142.55 -0.000991 4.93 147.48
131. D(H 23,C 8,C 7,C 2) -88.77 -0.000604 3.99 -84.78
132. D(C 9,C 8,C 7,H 22) 152.12 0.000100 2.56 154.68
133. D(C 9,C 8,C 7,C 6) -94.15 -0.000953 4.29 -89.85
134. D(C 9,C 8,C 7,C 2) 34.53 -0.000565 3.36 37.89
135. D(H 25,C 9,C 8,H 23) -76.94 0.000746 -3.02 -79.96
136. D(H 25,C 9,C 8,C 7) 158.95 0.000414 -2.12 156.83
137. D(C 0,C 9,C 8,H 24) -146.14 0.000077 -2.47 -148.61
138. D(C 0,C 9,C 8,H 23) 101.16 0.000866 -3.35 97.81
139. D(C 0,C 9,C 8,C 7) -22.94 0.000534 -2.45 -25.40
140. D(H 25,C 9,C 0,H 10) -0.60 0.000127 0.10 -0.50
141. D(H 25,C 9,C 0,C 1) 177.18 0.000070 -0.23 176.94
142. D(C 8,C 9,C 0,H 10) -178.67 -0.000002 0.45 -178.23
143. D(C 8,C 9,C 0,C 1) -0.90 -0.000059 0.11 -0.79
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.467 %)
Internal coordinates : 0.000 s ( 0.667 %)
B/P matrices and projection : 0.002 s (43.642 %)
Hessian update/contruction : 0.000 s ( 8.070 %)
Making the step : 0.001 s (30.880 %)
Converting the step to Cartesian: 0.000 s ( 3.779 %)
Storing new data : 0.000 s ( 0.600 %)
Checking convergence : 0.000 s ( 0.845 %)
Final printing : 0.000 s (11.027 %)
Total time : 0.004 s
Time for energy+gradient : 6.571 s
Time for complete geometry iter : 7.156 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.461530 0.824677 -0.445956
C -1.261331 1.643581 -0.068463
C -0.035891 0.878387 0.528972
C 1.231862 1.270567 -0.261646
C 2.440998 0.366029 -0.005847
C 2.114915 -1.120083 -0.335384
C 0.609091 -1.367237 -0.512121
C -0.178835 -0.690565 0.623910
C -1.631390 -1.209557 0.739536
C -2.639801 -0.458286 -0.079718
H -3.247455 1.341190 -1.024550
H -0.927407 2.216928 -0.962380
H -1.589623 2.432068 0.647016
H 0.092617 1.233151 1.573345
H 1.476157 2.333025 -0.046802
H 0.993192 1.240799 -1.348571
H 3.302652 0.725892 -0.603484
H 2.748692 0.455721 1.058879
H 2.466834 -1.770747 0.494009
H 2.669889 -1.452489 -1.237449
H 0.250678 -0.992583 -1.496648
H 0.409174 -2.459584 -0.517190
H 0.337617 -0.983927 1.563783
H -1.952638 -1.187867 1.807618
H -1.646007 -2.287990 0.471468
H -3.572461 -0.981097 -0.352837
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.651618 1.558413 -0.842735
1 C 6.0000 0 12.011 -2.383571 3.105918 -0.129376
2 C 6.0000 0 12.011 -0.067823 1.659911 0.999612
3 C 6.0000 0 12.011 2.327882 2.401024 -0.494439
4 C 6.0000 0 12.011 4.612818 0.691694 -0.011050
5 C 6.0000 0 12.011 3.996611 -2.116650 -0.633784
6 C 6.0000 0 12.011 1.151016 -2.583704 -0.967768
7 C 6.0000 0 12.011 -0.337949 -1.304979 1.179019
8 C 6.0000 0 12.011 -3.082880 -2.285732 1.397520
9 C 6.0000 0 12.011 -4.988501 -0.866034 -0.150645
10 H 1.0000 0 1.008 -6.136800 2.534481 -1.936119
11 H 1.0000 0 1.008 -1.752544 4.189387 -1.818634
12 H 1.0000 0 1.008 -3.003952 4.595943 1.222683
13 H 1.0000 0 1.008 0.175021 2.330318 2.973191
14 H 1.0000 0 1.008 2.789532 4.408778 -0.088443
15 H 1.0000 0 1.008 1.876861 2.344770 -2.548429
16 H 1.0000 0 1.008 6.241107 1.371737 -1.140419
17 H 1.0000 0 1.008 5.194275 0.861188 2.000992
18 H 1.0000 0 1.008 4.661640 -3.346227 0.933541
19 H 1.0000 0 1.008 5.045358 -2.744807 -2.338439
20 H 1.0000 0 1.008 0.473712 -1.875710 -2.828255
21 H 1.0000 0 1.008 0.773226 -4.647940 -0.977348
22 H 1.0000 0 1.008 0.638004 -1.859353 2.955121
23 H 1.0000 0 1.008 -3.689952 -2.244744 3.415903
24 H 1.0000 0 1.008 -3.110502 -4.323675 0.890945
25 H 1.0000 0 1.008 -6.750973 -1.854005 -0.666766
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.501193877600 0.00000000 0.00000000
C 2 1 0 1.563379127145 117.11497150 0.00000000
C 3 2 1 1.544693764963 108.87186199 127.99900560
C 4 3 2 1.531545714157 114.36262906 193.46184790
C 5 4 3 1.556743885602 111.28966712 57.52744032
C 6 5 4 1.536172849385 112.53639774 346.61937453
C 7 6 5 1.539246177856 110.25119598 313.94387218
C 8 7 6 1.546815442643 112.85287993 195.90038415
C 1 2 3 1.346069466293 123.87571488 12.77272656
H 1 2 3 1.104189275138 116.46477629 190.29545297
H 2 1 3 1.113247776031 108.59275238 123.78532800
H 2 1 3 1.114180318603 108.17681610 235.90019662
H 3 2 1 1.110444362694 107.08247878 244.26654857
H 4 3 2 1.111149746895 108.91949394 68.59692678
H 4 3 2 1.113218125287 108.48108964 314.64214806
H 5 4 3 1.108655830526 109.38128015 180.55308670
H 5 4 3 1.111918787320 109.31490926 296.15564819
H 6 5 4 1.111351877461 109.54828867 226.99033128
H 6 5 4 1.110049662797 110.68093411 110.66355105
H 7 6 5 1.112708609201 111.30729574 76.15404595
H 7 6 5 1.110501732821 109.58788315 192.60690815
H 8 7 6 1.111820072542 105.67192013 311.93258926
H 9 8 7 1.115558764808 109.60102764 147.51890835
H 9 8 7 1.111347345089 108.65727427 34.19791688
H 10 1 2 1.103531227016 119.74519076 176.94226407
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.836845302583 0.00000000 0.00000000
C 2 1 0 2.954358393794 117.11497150 0.00000000
C 3 2 1 2.919048176555 108.87186199 127.99900560
C 4 3 2 2.894201961338 114.36262906 193.46184790
C 5 4 3 2.941819604443 111.28966712 57.52744032
C 6 5 4 2.902945979703 112.53639774 346.61937453
C 7 6 5 2.908753728833 110.25119598 313.94387218
C 8 7 6 2.923057566316 112.85287993 195.90038415
C 1 2 3 2.543702648527 123.87571488 12.77272656
H 1 2 3 2.086615330024 116.46477629 190.29545297
H 2 1 3 2.103733415896 108.59275238 123.78532800
H 2 1 3 2.105495665964 108.17681610 235.90019662
H 3 2 1 2.098435732449 107.08247878 244.26654857
H 4 3 2 2.099768715408 108.91949394 68.59692678
H 4 3 2 2.103677384109 108.48108964 314.64214806
H 5 4 3 2.095055896469 109.38128015 180.55308670
H 5 4 3 2.101221991197 109.31490926 296.15564819
H 6 5 4 2.100150686820 109.54828867 226.99033128
H 6 5 4 2.097689857738 110.68093411 110.66355105
H 7 6 5 2.102714538247 111.30729574 76.15404595
H 7 6 5 2.098544146276 109.58788315 192.60690815
H 8 7 6 2.101035447301 105.67192013 311.93258926
H 9 8 7 2.108100551782 109.60102764 147.51890835
H 9 8 7 2.100142121878 108.65727427 34.19791688
H 10 1 2 2.085371799290 119.74519076 176.94226407
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5529
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13867
la=0 lb=0: 1859 shell pairs
la=1 lb=0: 2087 shell pairs
la=1 lb=1: 612 shell pairs
la=2 lb=0: 582 shell pairs
la=2 lb=1: 337 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.69
MB left = 4085.31
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 551.758185609714 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.899e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.008 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110356
Total number of batches ... 1738
Average number of points per batch ... 63
Average number of grid points per atom ... 4244
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8559859879827627 0.00e+00 8.03e-04 5.70e-03 2.12e-02 0.700 0.3
2 -389.8572727683877019 -1.29e-03 7.19e-04 5.19e-03 1.64e-02 0.700 0.3
***Turning on AO-DIIS***
3 -389.8582588207735853 -9.86e-04 5.53e-04 3.92e-03 1.19e-02 0.700 0.2
4 -389.8589573945669144 -6.99e-04 1.36e-03 9.41e-03 8.46e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8605928936876808 -1.64e-03 5.10e-05 2.48e-04 1.34e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8605935765364165 -6.83e-07 4.12e-05 2.42e-04 5.29e-05 0.2
7 -389.8605936825646268 -1.06e-07 1.78e-05 1.03e-04 2.79e-05 0.2
8 -389.8605937498743970 -6.73e-08 1.18e-05 6.56e-05 1.31e-05 0.2
9 -389.8605937611672516 -1.13e-08 3.81e-06 5.27e-05 1.45e-05 0.2
10 -389.8605937521311944 9.04e-09 3.23e-06 3.71e-05 2.53e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86059375754769 Eh -10608.64609 eV
Components:
Nuclear Repulsion : 551.75818560971447 Eh 15014.10353 eV
Electronic Energy : -941.61877936726216 Eh -25622.74962 eV
One Electron Energy: -1619.27313440889748 Eh -44062.66209 eV
Two Electron Energy: 677.65435504163531 Eh 18439.91247 eV
Virial components:
Potential Energy : -774.81651126440102 Eh -21083.82915 eV
Kinetic Energy : 384.95591750685327 Eh 10475.18306 eV
Virial Ratio : 2.01274087766324
DFT components:
N(Alpha) : 37.999988888609 electrons
N(Beta) : 37.999988888609 electrons
N(Total) : 75.999977777218 electrons
E(X) : -57.059667056414 Eh
E(C) : -2.514937015606 Eh
E(XC) : -59.574604072020 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.0361e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.7071e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.2294e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3384e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.5342e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.7079e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.027705781
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.888299538820
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000572915 0.000250319 -0.000159046
2 C : -0.000264309 0.000547905 -0.000034754
3 C : 0.000023876 0.000327947 0.000181959
4 C : 0.000354940 0.000431412 -0.000101470
5 C : 0.000526571 0.000111692 0.000004666
6 C : 0.000441295 -0.000307171 -0.000105628
7 C : 0.000231328 -0.000506764 -0.000211206
8 C : -0.000033936 -0.000265621 0.000227300
9 C : -0.000359453 -0.000408430 0.000250897
10 C : -0.000601652 -0.000151498 -0.000030736
11 H : -0.000109622 0.000051449 -0.000058948
12 H : -0.000065945 0.000144768 -0.000051981
13 H : -0.000076280 0.000145185 0.000024451
14 H : 0.000016024 0.000125033 0.000123086
15 H : 0.000092547 0.000133394 -0.000005795
16 H : 0.000101760 0.000103623 -0.000068193
17 H : 0.000123503 0.000037221 -0.000020796
18 H : 0.000145006 0.000035485 0.000029876
19 H : 0.000114544 -0.000089468 -0.000002198
20 H : 0.000097884 -0.000075775 -0.000053674
21 H : 0.000074019 -0.000129203 -0.000113687
22 H : 0.000044936 -0.000159756 -0.000052484
23 H : 0.000005076 -0.000093836 0.000112871
24 H : -0.000095474 -0.000095827 0.000104201
25 H : -0.000088107 -0.000119165 0.000038490
26 H : -0.000125616 -0.000042918 -0.000027202
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 ... 0.0018597269
RMS gradient ... 0.0002105726
MAX gradient ... 0.0006016516
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000026238 0.000294589 -0.000794065
2 C : -0.002522212 0.001558709 0.000408073
3 C : 0.004509674 0.002886244 -0.000947758
4 C : -0.000777237 -0.000436838 0.001401074
5 C : 0.002811378 0.001709110 -0.002718271
6 C : -0.001299961 -0.000664319 0.000291789
7 C : 0.001365753 -0.000585127 0.001352544
8 C : 0.000014563 -0.003380951 0.001884573
9 C : -0.001922914 -0.000846579 -0.001837591
10 C : -0.000617165 -0.000276426 0.000613038
11 H : -0.000131950 0.000270443 -0.000009060
12 H : 0.000701162 -0.000155100 0.000250682
13 H : 0.000053193 0.000120487 -0.000160196
14 H : -0.000478802 -0.000482010 -0.000049788
15 H : -0.000747917 0.000269843 -0.000045975
16 H : 0.000213108 0.000308716 -0.000329920
17 H : -0.000617859 0.000469117 -0.000181964
18 H : 0.000183488 -0.000578998 0.000201746
19 H : -0.001292857 -0.000413842 0.000441539
20 H : 0.000844586 -0.000140738 0.000593211
21 H : -0.000131689 -0.000001806 -0.000495882
22 H : -0.000092907 0.000018316 -0.000386010
23 H : -0.000037031 0.000973610 0.000031808
24 H : 0.000079658 -0.000887784 -0.000151486
25 H : 0.000258185 0.000102948 0.000056590
26 H : -0.000390488 -0.000131613 0.000581303
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0003237918 -0.0002099643 0.0003123971
Norm of the Cartesian gradient ... 0.0099537953
RMS gradient ... 0.0011270454
MAX gradient ... 0.0045096745
-------
TIMINGS
-------
Total SCF gradient time .... 1.317 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.057 sec ( 4.3%)
RI-J Coulomb gradient .... 0.263 sec ( 20.0%)
XC gradient .... 0.945 sec ( 71.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.888299539 Eh
Current gradient norm .... 0.009953795 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 .... 0.876131648
Lowest eigenvalues of augmented Hessian:
-0.001454801 0.004073102 0.016000617 0.016256945 0.023582369
Length of the computed step .... 0.550227720
The final length of the internal step .... 0.550227720
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0460123534
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1086161968 RMS(Int)= 0.0457462204
Iter 5: RMS(Cart)= 0.0000005278 RMS(Int)= 0.0000003465
done
Storing new coordinates .... done
The predicted energy change is .... -0.000947622
Previously predicted energy change .... -0.000771728
Actually observed energy change .... -0.001051465
Ratio of predicted to observed change .... 1.362480999
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0010514652 0.0000050000 NO
RMS gradient 0.0005920374 0.0001000000 NO
MAX gradient 0.0030468243 0.0003000000 NO
RMS step 0.0460123534 0.0020000000 NO
MAX step 0.1350057910 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0069 Max(Angles) 1.08
Max(Dihed) 7.74 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) 1.5012 0.000988 -0.0029 1.4983
2. B(C 2,C 1) 1.5634 0.002104 0.0033 1.5667
3. B(C 3,C 2) 1.5447 -0.000224 -0.0069 1.5378
4. B(C 4,C 3) 1.5315 0.000948 -0.0027 1.5288
5. B(C 5,C 4) 1.5567 0.001757 -0.0041 1.5526
6. B(C 6,C 5) 1.5362 -0.000430 -0.0011 1.5351
7. B(C 7,C 2) 1.5783 0.003047 -0.0006 1.5777
8. B(C 7,C 6) 1.5392 0.000206 -0.0058 1.5334
9. B(C 8,C 7) 1.5468 0.002113 -0.0060 1.5408
10. B(C 9,C 8) 1.5008 0.000476 -0.0009 1.5000
11. B(C 9,C 0) 1.3461 0.001530 -0.0017 1.3444
12. B(H 10,C 0) 1.1042 0.000225 -0.0006 1.1036
13. B(H 11,C 1) 1.1132 -0.000068 0.0001 1.1134
14. B(H 12,C 1) 1.1142 -0.000035 -0.0004 1.1138
15. B(H 13,C 2) 1.1104 -0.000258 0.0011 1.1116
16. B(H 14,C 3) 1.1111 0.000082 0.0000 1.1112
17. B(H 15,C 3) 1.1132 0.000272 0.0002 1.1134
18. B(H 16,C 4) 1.1087 -0.000229 -0.0003 1.1083
19. B(H 17,C 4) 1.1119 0.000194 0.0001 1.1120
20. B(H 18,C 5) 1.1114 0.000164 -0.0002 1.1111
21. B(H 19,C 5) 1.1100 -0.000018 0.0006 1.1106
22. B(H 20,C 6) 1.1127 0.000478 -0.0004 1.1123
23. B(H 21,C 6) 1.1105 0.000003 0.0007 1.1112
24. B(H 22,C 7) 1.1118 -0.000246 0.0010 1.1128
25. B(H 23,C 8) 1.1156 -0.000181 0.0008 1.1164
26. B(H 24,C 8) 1.1113 -0.000121 0.0001 1.1114
27. B(H 25,C 9) 1.1035 0.000247 -0.0010 1.1026
28. A(C 1,C 0,H 10) 116.46 -0.000347 0.06 116.52
29. A(C 9,C 0,H 10) 119.61 -0.000009 0.06 119.67
30. A(C 1,C 0,C 9) 123.88 0.000354 -0.12 123.75
31. A(H 11,C 1,H 12) 103.86 -0.000030 0.38 104.24
32. A(C 2,C 1,H 12) 109.39 0.000045 -0.47 108.91
33. A(C 2,C 1,H 11) 108.89 -0.000663 -0.50 108.40
34. A(C 0,C 1,H 11) 108.59 0.000362 0.47 109.06
35. A(C 0,C 1,C 2) 117.11 0.000208 -0.26 116.86
36. A(C 0,C 1,H 12) 108.18 0.000056 0.45 108.62
37. A(C 7,C 2,H 13) 105.75 -0.000385 -0.24 105.51
38. A(C 1,C 2,H 13) 107.08 -0.000251 -0.22 106.86
39. A(C 3,C 2,H 13) 107.78 0.000621 0.76 108.54
40. A(C 1,C 2,C 7) 116.01 -0.000622 -0.44 115.57
41. A(C 1,C 2,C 3) 108.87 0.000392 0.29 109.16
42. A(C 3,C 2,C 7) 110.95 0.000292 -0.11 110.84
43. A(H 14,C 3,H 15) 105.16 -0.000119 -0.44 104.72
44. A(C 4,C 3,H 15) 108.45 -0.000149 -0.43 108.03
45. A(C 2,C 3,H 14) 108.92 -0.000387 0.35 109.27
46. A(C 2,C 3,C 4) 114.36 0.000325 -0.38 113.99
47. A(C 4,C 3,H 14) 111.03 0.000374 0.63 111.66
48. A(C 2,C 3,H 15) 108.48 -0.000087 0.22 108.70
49. A(C 5,C 4,H 16) 111.01 0.000883 0.06 111.07
50. A(C 3,C 4,H 16) 109.38 0.000069 0.59 109.97
51. A(C 3,C 4,C 5) 111.29 -0.000445 -0.34 110.95
52. A(H 16,C 4,H 17) 105.96 0.000304 -0.08 105.88
53. A(C 5,C 4,H 17) 109.73 -0.000955 -0.21 109.52
54. A(C 3,C 4,H 17) 109.31 0.000177 -0.05 109.26
55. A(C 4,C 5,C 6) 112.54 0.000791 0.07 112.61
56. A(H 18,C 5,H 19) 105.83 -0.000571 -0.38 105.45
57. A(C 6,C 5,H 19) 110.39 0.001157 -0.11 110.28
58. A(C 4,C 5,H 19) 110.68 -0.000957 -0.11 110.57
59. A(C 6,C 5,H 18) 107.58 -0.000898 0.56 108.14
60. A(C 4,C 5,H 18) 109.55 0.000393 -0.05 109.49
61. A(H 20,C 6,H 21) 105.62 -0.000557 -0.63 104.99
62. A(C 5,C 6,H 21) 109.59 0.000228 -0.27 109.31
63. A(C 7,C 6,H 20) 109.88 0.000357 -0.52 109.37
64. A(C 5,C 6,H 20) 111.31 -0.000536 0.52 111.83
65. A(C 7,C 6,H 21) 110.10 0.000352 0.52 110.62
66. A(C 5,C 6,C 7) 110.25 0.000139 0.33 110.58
67. A(C 8,C 7,H 22) 106.53 0.000518 0.36 106.89
68. A(C 6,C 7,H 22) 105.67 -0.000052 1.08 106.76
69. A(C 2,C 7,H 22) 105.73 -0.000456 -0.29 105.44
70. A(C 6,C 7,C 8) 112.85 0.000122 0.34 113.20
71. A(C 2,C 7,C 8) 115.03 0.000181 -0.91 114.12
72. A(C 2,C 7,C 6) 110.26 -0.000334 -0.40 109.86
73. A(H 23,C 8,H 24) 104.24 -0.000078 0.48 104.72
74. A(C 7,C 8,C 9) 114.97 0.000200 -0.70 114.27
75. A(C 9,C 8,H 24) 110.20 0.000315 0.59 110.78
76. A(C 7,C 8,H 24) 108.66 -0.000148 -0.08 108.57
77. A(C 9,C 8,H 23) 108.63 -0.000217 0.19 108.82
78. A(C 7,C 8,H 23) 109.60 -0.000099 -0.36 109.24
79. A(C 0,C 9,C 8) 122.46 0.000094 -0.38 122.08
80. A(C 8,C 9,H 25) 117.76 -0.000320 0.10 117.87
81. A(C 0,C 9,H 25) 119.75 0.000224 0.26 120.01
82. D(C 2,C 1,C 0,H 10) -169.70 -0.000001 1.17 -168.53
83. D(H 11,C 1,C 0,H 10) -45.92 -0.000435 0.70 -45.22
84. D(H 11,C 1,C 0,C 9) 136.56 -0.000390 0.85 137.41
85. D(C 2,C 1,C 0,C 9) 12.77 0.000044 1.32 14.09
86. D(H 12,C 1,C 0,C 9) -111.33 -0.000218 1.77 -109.56
87. D(C 7,C 2,C 1,H 12) 125.53 -0.000038 0.75 126.28
88. D(C 3,C 2,C 1,C 0) 128.00 -0.000064 0.50 128.50
89. D(C 3,C 2,C 1,H 11) 4.37 -0.000152 0.48 4.85
90. D(C 7,C 2,C 1,H 11) -121.59 -0.000399 0.73 -120.86
91. D(C 3,C 2,C 1,H 12) -108.52 0.000208 0.51 -108.01
92. D(C 7,C 2,C 1,C 0) 2.04 -0.000311 0.75 2.79
93. D(H 14,C 3,C 2,C 1) 68.60 -0.000205 2.55 71.15
94. D(C 4,C 3,C 2,C 7) -37.70 -0.000073 2.97 -34.73
95. D(C 4,C 3,C 2,C 1) -166.54 0.000220 3.41 -163.13
96. D(C 4,C 3,C 2,H 13) 77.64 -0.000021 3.11 80.75
97. D(H 14,C 3,C 2,H 13) -47.23 -0.000446 2.26 -44.97
98. D(H 14,C 3,C 2,C 7) -162.57 -0.000499 2.12 -160.44
99. D(H 16,C 4,C 3,H 14) -55.71 0.000056 4.07 -51.64
100. D(C 5,C 4,C 3,H 15) -63.67 -0.000835 3.35 -60.31
101. D(H 16,C 4,C 3,C 2) -179.45 0.000026 3.34 -176.11
102. D(C 5,C 4,C 3,H 14) -178.73 -0.000811 3.80 -174.93
103. D(C 5,C 4,C 3,C 2) 57.53 -0.000840 3.06 60.59
104. D(H 16,C 4,C 3,H 15) 59.36 0.000031 3.63 62.98
105. D(H 18,C 5,C 4,H 17) -11.88 0.000440 -7.51 -19.40
106. D(H 18,C 5,C 4,H 16) 104.90 0.000755 -7.74 97.17
107. D(H 18,C 5,C 4,C 3) -133.01 0.001151 -7.15 -140.16
108. D(C 6,C 5,C 4,H 17) 107.75 0.000086 -6.79 100.95
109. D(C 6,C 5,C 4,H 16) -135.47 0.000401 -7.01 -142.48
110. D(C 6,C 5,C 4,C 3) -13.38 0.000797 -6.43 -19.81
111. D(C 7,C 6,C 5,H 18) 74.71 -0.000093 5.08 79.79
112. D(C 7,C 6,C 5,C 4) -46.06 -0.000467 4.74 -41.31
113. D(H 20,C 6,C 5,H 19) -48.05 -0.000483 4.81 -43.24
114. D(H 20,C 6,C 5,H 18) -163.08 0.000092 5.02 -158.06
115. D(H 20,C 6,C 5,C 4) 76.15 -0.000282 4.68 80.83
116. D(C 7,C 6,C 5,H 19) -170.26 -0.000667 4.88 -165.38
117. D(C 8,C 7,C 6,H 20) 72.85 -0.000244 -0.52 72.34
118. D(C 8,C 7,C 6,C 5) -164.10 -0.000586 0.02 -164.08
119. D(C 2,C 7,C 6,H 21) -173.23 -0.000043 1.55 -171.68
120. D(C 2,C 7,C 6,H 20) -57.31 -0.000306 0.79 -56.51
121. D(C 2,C 7,C 6,C 5) 65.74 -0.000647 1.33 67.07
122. D(C 8,C 7,C 2,H 13) 92.02 -0.000189 -4.61 87.41
123. D(C 8,C 7,C 2,C 3) -151.39 0.000475 -3.90 -155.29
124. D(C 8,C 7,C 2,C 1) -26.49 0.000764 -3.96 -30.45
125. D(C 6,C 7,C 2,H 13) -138.99 -0.000165 -5.29 -144.28
126. D(C 6,C 7,C 2,C 3) -22.40 0.000499 -4.58 -26.97
127. D(C 8,C 7,C 6,H 21) -43.07 0.000018 0.24 -42.83
128. D(C 6,C 7,C 2,C 1) 102.50 0.000787 -4.63 97.87
129. D(H 23,C 8,C 7,H 22) 32.00 -0.000602 5.22 37.22
130. D(H 23,C 8,C 7,C 6) 147.52 -0.000285 6.93 154.45
131. D(H 23,C 8,C 7,C 2) -84.79 -0.000487 5.86 -78.92
132. D(C 9,C 8,C 7,H 22) 154.67 -0.000822 4.67 159.35
133. D(C 9,C 8,C 7,C 6) -89.80 -0.000505 6.38 -83.43
134. D(C 9,C 8,C 7,C 2) 37.89 -0.000707 5.31 43.20
135. D(H 25,C 9,C 8,H 23) -79.97 0.000339 -4.39 -84.36
136. D(H 25,C 9,C 8,C 7) 156.83 0.000496 -3.56 153.27
137. D(C 0,C 9,C 8,H 24) -148.57 0.000251 -3.42 -151.99
138. D(C 0,C 9,C 8,H 23) 97.81 0.000296 -4.39 93.42
139. D(C 0,C 9,C 8,C 7) -25.38 0.000453 -3.56 -28.94
140. D(H 25,C 9,C 0,H 10) -0.51 -0.000127 0.24 -0.27
141. D(H 25,C 9,C 0,C 1) 176.94 -0.000181 0.09 177.03
142. D(C 8,C 9,C 0,H 10) -178.25 -0.000071 0.25 -178.00
143. D(C 8,C 9,C 0,C 1) -0.80 -0.000125 0.10 -0.70
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.585 %)
Internal coordinates : 0.000 s ( 0.718 %)
B/P matrices and projection : 0.002 s (42.455 %)
Hessian update/contruction : 0.001 s (11.313 %)
Making the step : 0.002 s (28.876 %)
Converting the step to Cartesian: 0.000 s ( 4.230 %)
Storing new data : 0.000 s ( 0.869 %)
Checking convergence : 0.000 s ( 0.812 %)
Final printing : 0.001 s (10.142 %)
Total time : 0.005 s
Time for energy+gradient : 6.933 s
Time for complete geometry iter : 7.581 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.433406 0.776307 -0.494117
C -1.259530 1.625334 -0.110186
C -0.036555 0.888904 0.535199
C 1.247159 1.280184 -0.215499
C 2.424393 0.338506 0.041330
C 2.083792 -1.106893 -0.412150
C 0.571449 -1.339825 -0.531892
C -0.165783 -0.679308 0.639369
C -1.612582 -1.180206 0.808499
C -2.606474 -0.491092 -0.078808
H -3.205402 1.256543 -1.119729
H -0.903123 2.180292 -1.007162
H -1.608649 2.422734 0.584637
H 0.041934 1.252134 1.582815
H 1.505490 2.334838 0.020381
H 1.036272 1.278173 -1.308730
H 3.330999 0.715743 -0.472581
H 2.667542 0.340399 1.126449
H 2.489672 -1.833409 0.324105
H 2.588292 -1.345690 -1.372349
H 0.167401 -0.948309 -1.491387
H 0.366724 -2.431698 -0.558469
H 0.384422 -0.961447 1.564570
H -1.925948 -1.048913 1.871893
H -1.630054 -2.279047 0.642677
H -3.518039 -1.044254 -0.359374
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.598471 1.467008 -0.933746
1 C 6.0000 0 12.011 -2.380167 3.071436 -0.208221
2 C 6.0000 0 12.011 -0.069079 1.679785 1.011379
3 C 6.0000 0 12.011 2.356788 2.419197 -0.407235
4 C 6.0000 0 12.011 4.581439 0.639685 0.078103
5 C 6.0000 0 12.011 3.937796 -2.091725 -0.778852
6 C 6.0000 0 12.011 1.079882 -2.531903 -1.005130
7 C 6.0000 0 12.011 -0.313284 -1.283706 1.208232
8 C 6.0000 0 12.011 -3.047339 -2.230266 1.527842
9 C 6.0000 0 12.011 -4.925522 -0.928030 -0.148926
10 H 1.0000 0 1.008 -6.057331 2.374522 -2.115981
11 H 1.0000 0 1.008 -1.706655 4.120154 -1.903260
12 H 1.0000 0 1.008 -3.039905 4.578303 1.104804
13 H 1.0000 0 1.008 0.079245 2.366190 2.991086
14 H 1.0000 0 1.008 2.844963 4.412204 0.038514
15 H 1.0000 0 1.008 1.958270 2.415397 -2.473141
16 H 1.0000 0 1.008 6.294676 1.352558 -0.893048
17 H 1.0000 0 1.008 5.040924 0.643262 2.128679
18 H 1.0000 0 1.008 4.704799 -3.464641 0.612469
19 H 1.0000 0 1.008 4.891163 -2.542985 -2.593363
20 H 1.0000 0 1.008 0.316342 -1.792044 -2.818313
21 H 1.0000 0 1.008 0.693008 -4.595242 -1.055354
22 H 1.0000 0 1.008 0.726453 -1.816872 2.956608
23 H 1.0000 0 1.008 -3.639514 -1.982159 3.537366
24 H 1.0000 0 1.008 -3.080356 -4.306774 1.214484
25 H 1.0000 0 1.008 -6.648129 -1.973355 -0.679119
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.498744389074 0.00000000 0.00000000
C 2 1 0 1.566690355789 116.78535722 0.00000000
C 3 2 1 1.537715529094 109.32672024 128.44819797
C 4 3 2 1.529247978616 113.82704146 196.91841620
C 5 4 3 1.552686120460 110.81250808 60.50802236
C 6 5 4 1.534854088241 112.34642993 340.16591287
C 7 6 5 1.533507744869 110.41053855 318.69466895
C 8 7 6 1.540367667478 113.28749449 195.78780361
C 1 2 3 1.344892228721 123.74765337 14.04682459
H 1 2 3 1.103627423816 116.52514314 191.44748815
H 2 1 3 1.113359706515 109.06968961 123.32521720
H 2 1 3 1.113781534560 108.65526808 236.37381004
H 3 2 1 1.111573337274 106.84353771 245.72439061
H 4 3 2 1.111156535934 109.38821357 71.18453987
H 4 3 2 1.113386814815 108.70949294 317.37545052
H 5 4 3 1.108307495653 110.01378861 183.82871404
H 5 4 3 1.112028372516 109.33889290 299.66403842
H 6 5 4 1.111141397911 109.57341140 219.85898190
H 6 5 4 1.110641573863 110.67139897 103.99173060
H 7 6 5 1.112281631154 111.82740639 80.79086213
H 7 6 5 1.111217310955 109.42168233 196.65669832
H 8 7 6 1.112800471706 106.74514308 313.17202793
H 9 8 7 1.116352403033 109.26875693 154.51174879
H 9 8 7 1.111419243744 108.65592469 40.80802741
H 10 1 2 1.102567580557 120.04021247 177.04872858
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.832216440101 0.00000000 0.00000000
C 2 1 0 2.960615709097 116.78535722 0.00000000
C 3 2 1 2.905861221865 109.32672024 128.44819797
C 4 3 2 2.889859870436 113.82704146 196.91841620
C 5 4 3 2.934151539610 110.81250808 60.50802236
C 6 5 4 2.900453882304 112.34642993 340.16591287
C 7 6 5 2.897909662050 110.41053855 318.69466895
C 8 7 6 2.910873037080 113.28749449 195.78780361
C 1 2 3 2.541477991921 123.74765337 14.04682459
H 1 2 3 2.085553584897 116.52514314 191.44748815
H 2 1 3 2.103944933857 109.06968961 123.32521720
H 2 1 3 2.104742073336 108.65526808 236.37381004
H 3 2 1 2.100569185216 106.84353771 245.72439061
H 4 3 2 2.099781544832 109.38821357 71.18453987
H 4 3 2 2.103996161120 108.70949294 317.37545052
H 5 4 3 2.094397638957 110.01378861 183.82871404
H 5 4 3 2.101429077204 109.33889290 299.66403842
H 6 5 4 2.099752938114 109.57341140 219.85898190
H 6 5 4 2.098808407548 110.67139897 103.99173060
H 7 6 5 2.101907666673 111.82740639 80.79086213
H 7 6 5 2.099896392977 109.42168233 196.65669832
H 8 7 6 2.102888133224 106.74514308 313.17202793
H 9 8 7 2.109600310677 109.26875693 154.51174879
H 9 8 7 2.100277990647 108.65592469 40.80802741
H 10 1 2 2.083550771393 120.04021247 177.04872858
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5542
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13912
la=0 lb=0: 1859 shell pairs
la=1 lb=0: 2096 shell pairs
la=1 lb=1: 613 shell pairs
la=2 lb=0: 584 shell pairs
la=2 lb=1: 338 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.71
MB left = 4085.29
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 553.783317302358 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.052e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.008 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110334
Total number of batches ... 1739
Average number of points per batch ... 63
Average number of grid points per atom ... 4244
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: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8510109590436059 0.00e+00 1.20e-03 7.96e-03 3.31e-02 0.700 0.2
2 -389.8539608592116110 -2.95e-03 1.09e-03 7.24e-03 2.57e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8562246589034430 -2.26e-03 8.39e-04 5.47e-03 1.86e-02 0.700 0.2
4 -389.8578295561612777 -1.60e-03 2.07e-03 1.31e-02 1.32e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8615855644624162 -3.76e-03 7.75e-05 3.61e-04 2.04e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8615871895615328 -1.63e-06 6.12e-05 3.19e-04 8.88e-05 0.2
7 -389.8615875108969249 -3.21e-07 2.56e-05 1.40e-04 3.57e-05 0.2
8 -389.8615875526013497 -4.17e-08 1.74e-05 8.96e-05 2.66e-05 0.2
9 -389.8615876031169591 -5.05e-08 6.24e-06 8.09e-05 2.12e-05 0.2
10 -389.8615875898109380 1.33e-08 4.63e-06 5.87e-05 4.35e-05 0.2
11 -389.8615876061505787 -1.63e-08 1.62e-06 1.28e-05 1.94e-06 0.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86158761462684 Eh -10608.67313 eV
Components:
Nuclear Repulsion : 553.78331730235755 Eh 15069.21017 eV
Electronic Energy : -943.64490491698439 Eh -25677.88330 eV
One Electron Energy: -1623.31078312792124 Eh -44172.53210 eV
Two Electron Energy: 679.66587821093685 Eh 18494.64880 eV
Virial components:
Potential Energy : -774.85576404645235 Eh -21084.89728 eV
Kinetic Energy : 384.99417643182557 Eh 10476.22414 eV
Virial Ratio : 2.01264281768601
DFT components:
N(Alpha) : 38.000005974494 electrons
N(Beta) : 38.000005974494 electrons
N(Total) : 76.000011948987 electrons
E(X) : -57.069603222940 Eh
E(C) : -2.516320282765 Eh
E(XC) : -59.585923505705 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.6340e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2802e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6236e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.0377e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9379e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.3537e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.027908465
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.889496079509
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000579692 0.000241896 -0.000175341
2 C : -0.000272078 0.000548238 -0.000050078
3 C : 0.000023172 0.000328848 0.000184716
4 C : 0.000362950 0.000434067 -0.000083998
5 C : 0.000529900 0.000100919 0.000021550
6 C : 0.000443458 -0.000308413 -0.000131966
7 C : 0.000230746 -0.000504504 -0.000221795
8 C : -0.000030099 -0.000257516 0.000233415
9 C : -0.000358127 -0.000397533 0.000277003
10 C : -0.000600576 -0.000158813 -0.000028925
11 H : -0.000112140 0.000050035 -0.000064518
12 H : -0.000068340 0.000148192 -0.000056556
13 H : -0.000078828 0.000147665 0.000018972
14 H : 0.000014989 0.000125918 0.000122399
15 H : 0.000094987 0.000135557 -0.000000339
16 H : 0.000104533 0.000104374 -0.000061617
17 H : 0.000125384 0.000035922 -0.000016136
18 H : 0.000144608 0.000030772 0.000032553
19 H : 0.000112517 -0.000090171 -0.000010366
20 H : 0.000097928 -0.000074891 -0.000061383
21 H : 0.000070819 -0.000127954 -0.000114051
22 H : 0.000046385 -0.000163995 -0.000056296
23 H : 0.000008974 -0.000090472 0.000111638
24 H : -0.000094668 -0.000092138 0.000109248
25 H : -0.000087429 -0.000119814 0.000049208
26 H : -0.000129376 -0.000046191 -0.000027339
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 ... 0.0018718469
RMS gradient ... 0.0002119449
MAX gradient ... 0.0006005757
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001283057 -0.000895127 0.000167134
2 C : -0.005976076 0.001726597 -0.000388351
3 C : 0.008414925 0.003897555 -0.002699797
4 C : -0.002897931 -0.002481658 0.003285022
5 C : 0.001514060 0.001471639 -0.003292829
6 C : -0.003118866 -0.000169578 0.001124885
7 C : 0.002097213 0.002854350 0.002413800
8 C : -0.000542623 -0.006664735 0.000166769
9 C : -0.002102763 0.000301988 -0.002980353
10 C : 0.000378420 0.001208773 -0.000020144
11 H : 0.000139590 0.000225477 0.000351055
12 H : 0.001696892 -0.000325527 0.000222615
13 H : 0.000679564 -0.000223490 0.000313354
14 H : -0.001290161 -0.000428248 0.000507209
15 H : -0.001123006 0.000471135 -0.000787336
16 H : 0.000475882 0.000393073 -0.000115773
17 H : -0.000587154 0.000491874 0.000265583
18 H : 0.000170695 -0.000864708 -0.000037466
19 H : -0.000851259 -0.000555722 -0.000029037
20 H : 0.001032848 -0.000590809 0.000656084
21 H : -0.000976570 -0.000800125 -0.000190267
22 H : 0.000268418 -0.000150978 -0.001028176
23 H : 0.000037595 0.001846838 0.000798710
24 H : 0.000225829 -0.000369882 0.000348050
25 H : 0.000849465 -0.000138877 0.000072032
26 H : 0.000201956 -0.000229835 0.000877227
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0004659755 0.0000391736 0.0006962116
Norm of the Cartesian gradient ... 0.0169086511
RMS gradient ... 0.0019145277
MAX gradient ... 0.0084149254
-------
TIMINGS
-------
Total SCF gradient time .... 1.469 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.083 sec ( 5.6%)
RI-J Coulomb gradient .... 0.296 sec ( 20.2%)
XC gradient .... 1.048 sec ( 71.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.889496080 Eh
Current gradient norm .... 0.016908651 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 .... 0.849082626
Lowest eigenvalues of augmented Hessian:
-0.001456231 0.002625310 0.016017159 0.016375012 0.023691746
Length of the computed step .... 0.622153896
The final length of the internal step .... 0.622153896
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0520271225
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1258430957 RMS(Int)= 0.0515525263
Iter 5: RMS(Cart)= 0.0000012119 RMS(Int)= 0.0000007731
done
Storing new coordinates .... done
The predicted energy change is .... -0.001009951
Previously predicted energy change .... -0.000947622
Actually observed energy change .... -0.001196541
Ratio of predicted to observed change .... 1.262677792
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0011965407 0.0000050000 NO
RMS gradient 0.0007359002 0.0001000000 NO
MAX gradient 0.0036388686 0.0003000000 NO
RMS step 0.0520271225 0.0020000000 NO
MAX step 0.1485659798 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0069 Max(Angles) 1.09
Max(Dihed) 8.51 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) 1.4987 -0.000689 -0.0007 1.4980
2. B(C 2,C 1) 1.5667 0.001931 -0.0006 1.5661
3. B(C 3,C 2) 1.5377 -0.003639 -0.0005 1.5372
4. B(C 4,C 3) 1.5292 0.000065 -0.0019 1.5274
5. B(C 5,C 4) 1.5527 0.000525 -0.0048 1.5479
6. B(C 6,C 5) 1.5349 -0.002262 0.0024 1.5373
7. B(C 7,C 2) 1.5770 0.002630 -0.0069 1.5700
8. B(C 7,C 6) 1.5335 -0.001862 -0.0020 1.5315
9. B(C 8,C 7) 1.5404 -0.000093 -0.0065 1.5339
10. B(C 9,C 8) 1.5000 -0.000750 0.0003 1.5003
11. B(C 9,C 0) 1.3449 -0.000115 -0.0009 1.3440
12. B(H 10,C 0) 1.1036 -0.000197 -0.0004 1.1032
13. B(H 11,C 1) 1.1134 0.000208 -0.0001 1.1133
14. B(H 12,C 1) 1.1138 -0.000180 -0.0001 1.1137
15. B(H 13,C 2) 1.1116 0.000245 0.0009 1.1124
16. B(H 14,C 3) 1.1112 0.000015 -0.0002 1.1110
17. B(H 15,C 3) 1.1134 0.000026 -0.0001 1.1133
18. B(H 16,C 4) 1.1083 -0.000437 0.0004 1.1087
19. B(H 17,C 4) 1.1120 -0.000002 -0.0001 1.1119
20. B(H 18,C 5) 1.1111 0.000039 -0.0003 1.1108
21. B(H 19,C 5) 1.1106 0.000026 0.0004 1.1111
22. B(H 20,C 6) 1.1123 0.000234 -0.0010 1.1113
23. B(H 21,C 6) 1.1112 0.000127 0.0003 1.1115
24. B(H 22,C 7) 1.1128 0.000215 0.0007 1.1135
25. B(H 23,C 8) 1.1164 0.000230 0.0004 1.1168
26. B(H 24,C 8) 1.1114 0.000106 0.0001 1.1115
27. B(H 25,C 9) 1.1026 -0.000277 -0.0007 1.1019
28. A(C 1,C 0,H 10) 116.53 -0.000615 0.17 116.70
29. A(C 9,C 0,H 10) 119.68 -0.000032 0.05 119.73
30. A(C 1,C 0,C 9) 123.75 0.000647 -0.23 123.52
31. A(H 11,C 1,H 12) 104.25 0.000302 0.19 104.44
32. A(C 2,C 1,H 12) 108.92 -0.000592 -0.30 108.61
33. A(C 2,C 1,H 11) 108.44 -0.001245 0.12 108.56
34. A(C 0,C 1,H 11) 109.07 0.001040 0.20 109.27
35. A(C 0,C 1,C 2) 116.79 -0.000308 -0.34 116.44
36. A(C 0,C 1,H 12) 108.66 0.000869 0.16 108.81
37. A(C 7,C 2,H 13) 105.57 -0.000561 0.08 105.65
38. A(C 1,C 2,H 13) 106.84 -0.000525 0.14 106.98
39. A(C 3,C 2,H 13) 108.54 0.001178 0.15 108.70
40. A(C 1,C 2,C 7) 115.51 -0.000650 -0.46 115.05
41. A(C 1,C 2,C 3) 109.33 0.000332 0.50 109.83
42. A(C 3,C 2,C 7) 110.71 0.000292 -0.40 110.31
43. A(H 14,C 3,H 15) 104.73 -0.000393 -0.12 104.61
44. A(C 4,C 3,H 15) 108.04 -0.000369 -0.18 107.86
45. A(C 2,C 3,H 14) 109.39 -0.000595 0.53 109.92
46. A(C 2,C 3,C 4) 113.83 0.000440 -0.79 113.04
47. A(C 4,C 3,H 14) 111.71 0.000688 0.32 112.03
48. A(C 2,C 3,H 15) 108.71 0.000154 0.25 108.96
49. A(C 5,C 4,H 16) 111.15 0.000844 -0.26 110.89
50. A(C 3,C 4,H 16) 110.01 0.000090 0.48 110.50
51. A(C 3,C 4,C 5) 110.81 -0.000360 -0.35 110.46
52. A(H 16,C 4,H 17) 105.84 0.000351 -0.12 105.72
53. A(C 5,C 4,H 17) 109.54 -0.001339 0.19 109.73
54. A(C 3,C 4,H 17) 109.34 0.000433 0.07 109.41
55. A(C 4,C 5,C 6) 112.35 0.000366 -0.36 111.98
56. A(H 18,C 5,H 19) 105.45 -0.000973 -0.02 105.43
57. A(C 6,C 5,H 19) 110.33 0.001300 -0.32 110.01
58. A(C 4,C 5,H 19) 110.67 -0.000742 0.04 110.71
59. A(C 6,C 5,H 18) 108.20 -0.000647 0.83 109.03
60. A(C 4,C 5,H 18) 109.57 0.000613 -0.13 109.45
61. A(H 20,C 6,H 21) 104.97 -0.001266 -0.13 104.84
62. A(C 5,C 6,H 21) 109.42 -0.000513 0.06 109.48
63. A(C 7,C 6,H 20) 109.43 -0.000034 -0.46 108.97
64. A(C 5,C 6,H 20) 111.83 0.000213 0.18 112.01
65. A(C 7,C 6,H 21) 110.67 0.001216 0.33 110.99
66. A(C 5,C 6,C 7) 110.41 0.000339 0.02 110.43
67. A(C 8,C 7,H 22) 106.90 0.000808 0.17 107.07
68. A(C 6,C 7,H 22) 106.75 0.000623 0.60 107.35
69. A(C 2,C 7,H 22) 105.46 -0.001108 0.19 105.65
70. A(C 6,C 7,C 8) 113.29 0.000137 0.44 113.73
71. A(C 2,C 7,C 8) 114.05 0.000159 -1.06 113.00
72. A(C 2,C 7,C 6) 109.78 -0.000620 -0.26 109.53
73. A(H 23,C 8,H 24) 104.71 0.000076 0.40 105.11
74. A(C 7,C 8,C 9) 114.08 0.000103 -1.09 112.99
75. A(C 9,C 8,H 24) 110.83 0.000971 0.37 111.20
76. A(C 7,C 8,H 24) 108.66 -0.000811 0.25 108.91
77. A(C 9,C 8,H 23) 108.87 -0.000147 0.33 109.20
78. A(C 7,C 8,H 23) 109.27 -0.000203 -0.14 109.13
79. A(C 0,C 9,C 8) 122.03 0.000439 -0.53 121.50
80. A(C 8,C 9,H 25) 117.89 -0.000947 0.35 118.25
81. A(C 0,C 9,H 25) 120.04 0.000501 0.18 120.22
82. D(C 2,C 1,C 0,H 10) -168.55 0.000074 1.29 -167.26
83. D(H 11,C 1,C 0,H 10) -45.23 -0.000966 1.35 -43.87
84. D(H 11,C 1,C 0,C 9) 137.37 -0.000969 1.20 138.57
85. D(C 2,C 1,C 0,C 9) 14.05 0.000071 1.13 15.18
86. D(H 12,C 1,C 0,C 9) -109.58 0.000372 1.67 -107.91
87. D(C 7,C 2,C 1,H 12) 126.30 -0.000014 1.24 127.54
88. D(C 3,C 2,C 1,C 0) 128.45 -0.000291 1.07 129.52
89. D(C 3,C 2,C 1,H 11) 4.80 -0.000427 0.94 5.74
90. D(C 7,C 2,C 1,H 11) -120.84 -0.000598 1.41 -119.43
91. D(C 3,C 2,C 1,H 12) -108.06 0.000157 0.76 -107.30
92. D(C 7,C 2,C 1,C 0) 2.81 -0.000461 1.54 4.35
93. D(H 14,C 3,C 2,C 1) 71.18 -0.000458 3.76 74.94
94. D(C 4,C 3,C 2,C 7) -34.72 -0.000067 3.53 -31.20
95. D(C 4,C 3,C 2,C 1) -163.08 0.000310 4.05 -159.03
96. D(C 4,C 3,C 2,H 13) 80.72 0.000100 3.51 84.23
97. D(H 14,C 3,C 2,H 13) -45.02 -0.000668 3.22 -41.80
98. D(H 14,C 3,C 2,C 7) -160.46 -0.000835 3.24 -157.22
99. D(H 16,C 4,C 3,H 14) -51.67 0.000372 3.77 -47.90
100. D(C 5,C 4,C 3,H 15) -60.33 -0.000835 3.92 -56.40
101. D(H 16,C 4,C 3,C 2) -176.17 0.000271 3.37 -172.80
102. D(C 5,C 4,C 3,H 14) -174.99 -0.000517 4.01 -170.98
103. D(C 5,C 4,C 3,C 2) 60.51 -0.000618 3.61 64.11
104. D(H 16,C 4,C 3,H 15) 62.99 0.000054 3.68 66.68
105. D(H 18,C 5,C 4,H 17) -19.42 0.000358 -8.31 -27.73
106. D(H 18,C 5,C 4,H 16) 97.20 0.000469 -8.51 88.69
107. D(H 18,C 5,C 4,C 3) -140.14 0.000923 -8.33 -148.47
108. D(C 6,C 5,C 4,H 17) 100.89 0.000198 -7.59 93.30
109. D(C 6,C 5,C 4,H 16) -142.50 0.000309 -7.79 -150.29
110. D(C 6,C 5,C 4,C 3) -19.83 0.000763 -7.61 -27.44
111. D(C 7,C 6,C 5,H 18) 79.79 -0.000098 5.80 85.59
112. D(C 7,C 6,C 5,C 4) -41.31 -0.000658 5.63 -35.67
113. D(H 20,C 6,C 5,H 19) -43.22 -0.000583 5.64 -37.58
114. D(H 20,C 6,C 5,H 18) -158.11 0.000246 5.37 -152.74
115. D(H 20,C 6,C 5,C 4) 80.79 -0.000314 5.21 86.00
116. D(C 7,C 6,C 5,H 19) -165.32 -0.000927 6.07 -159.25
117. D(C 8,C 7,C 6,H 20) 72.29 -0.000916 0.41 72.70
118. D(C 8,C 7,C 6,C 5) -164.21 -0.000443 0.35 -163.86
119. D(C 2,C 7,C 6,H 21) -171.70 0.000141 1.94 -169.76
120. D(C 2,C 7,C 6,H 20) -56.50 -0.000720 1.70 -54.80
121. D(C 2,C 7,C 6,C 5) 67.00 -0.000247 1.64 68.64
122. D(C 8,C 7,C 2,H 13) 87.37 -0.000607 -5.02 82.35
123. D(C 8,C 7,C 2,C 3) -155.35 0.000617 -5.00 -160.35
124. D(C 8,C 7,C 2,C 1) -30.42 0.000800 -5.02 -35.44
125. D(C 6,C 7,C 2,H 13) -144.26 -0.000820 -5.50 -149.76
126. D(C 6,C 7,C 2,C 3) -26.98 0.000403 -5.48 -32.46
127. D(C 8,C 7,C 6,H 21) -42.91 -0.000055 0.65 -42.26
128. D(C 6,C 7,C 2,C 1) 97.94 0.000586 -5.50 92.45
129. D(H 23,C 8,C 7,H 22) 37.22 -0.001112 6.19 43.40
130. D(H 23,C 8,C 7,C 6) 154.51 0.000247 7.32 161.83
131. D(H 23,C 8,C 7,C 2) -78.93 -0.000361 6.43 -72.50
132. D(C 9,C 8,C 7,H 22) 159.33 -0.001383 5.74 165.07
133. D(C 9,C 8,C 7,C 6) -83.38 -0.000024 6.87 -76.51
134. D(C 9,C 8,C 7,C 2) 43.18 -0.000633 5.99 49.17
135. D(H 25,C 9,C 8,H 23) -84.37 0.000032 -4.79 -89.16
136. D(H 25,C 9,C 8,C 7) 153.30 0.000334 -4.10 149.20
137. D(C 0,C 9,C 8,H 24) -151.92 0.000348 -3.36 -155.27
138. D(C 0,C 9,C 8,H 23) 93.42 -0.000193 -4.23 89.19
139. D(C 0,C 9,C 8,C 7) -28.90 0.000108 -3.54 -32.44
140. D(H 25,C 9,C 0,H 10) -0.27 -0.000307 0.30 0.02
141. D(H 25,C 9,C 0,C 1) 177.05 -0.000317 0.45 177.50
142. D(C 8,C 9,C 0,H 10) -178.02 -0.000045 -0.27 -178.29
143. D(C 8,C 9,C 0,C 1) -0.70 -0.000056 -0.11 -0.81
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.502 %)
Internal coordinates : 0.000 s ( 0.633 %)
B/P matrices and projection : 0.002 s (44.345 %)
Hessian update/contruction : 0.000 s ( 7.751 %)
Making the step : 0.001 s (29.913 %)
Converting the step to Cartesian: 0.000 s ( 4.127 %)
Storing new data : 0.000 s ( 0.611 %)
Checking convergence : 0.000 s ( 0.895 %)
Final printing : 0.001 s (11.223 %)
Total time : 0.005 s
Time for energy+gradient : 7.239 s
Time for complete geometry iter : 7.809 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.402956 0.715792 -0.542449
C -1.254817 1.600398 -0.161364
C -0.041530 0.900734 0.539343
C 1.268807 1.290545 -0.163255
C 2.400113 0.298109 0.100157
C 2.047941 -1.086448 -0.496363
C 0.527956 -1.306787 -0.559783
C -0.151178 -0.660347 0.651138
C -1.587382 -1.142281 0.888283
C -2.570199 -0.530578 -0.066303
H -3.157676 1.148046 -1.221122
H -0.884090 2.132088 -1.066520
H -1.630065 2.411431 0.503234
H -0.010541 1.276130 1.586063
H 1.552217 2.329856 0.108395
H 1.094077 1.325493 -1.262168
H 3.355643 0.677821 -0.314551
H 2.563838 0.204661 1.195967
H 2.505860 -1.885947 0.124123
H 2.492986 -1.205590 -1.507391
H 0.085286 -0.889485 -1.489754
H 0.310298 -2.395836 -0.605408
H 0.440581 -0.939988 1.552016
H -1.888366 -0.895844 1.935127
H -1.610348 -2.252220 0.833976
H -3.456459 -1.119751 -0.351900
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.540928 1.352651 -1.025081
1 C 6.0000 0 12.011 -2.371260 3.024315 -0.304933
2 C 6.0000 0 12.011 -0.078481 1.702140 1.019210
3 C 6.0000 0 12.011 2.397698 2.438777 -0.308507
4 C 6.0000 0 12.011 4.535557 0.563344 0.189269
5 C 6.0000 0 12.011 3.870048 -2.053089 -0.937990
6 C 6.0000 0 12.011 0.997693 -2.469469 -1.057837
7 C 6.0000 0 12.011 -0.285685 -1.247876 1.230473
8 C 6.0000 0 12.011 -2.999718 -2.158599 1.678611
9 C 6.0000 0 12.011 -4.856973 -1.002647 -0.125294
10 H 1.0000 0 1.008 -5.967142 2.169493 -2.307586
11 H 1.0000 0 1.008 -1.670688 4.029062 -2.015431
12 H 1.0000 0 1.008 -3.080376 4.556944 0.950975
13 H 1.0000 0 1.008 -0.019920 2.411537 2.997225
14 H 1.0000 0 1.008 2.933266 4.402790 0.204837
15 H 1.0000 0 1.008 2.067506 2.504818 -2.385153
16 H 1.0000 0 1.008 6.341246 1.280896 -0.594415
17 H 1.0000 0 1.008 4.844952 0.386753 2.260050
18 H 1.0000 0 1.008 4.735389 -3.563923 0.234559
19 H 1.0000 0 1.008 4.711061 -2.278235 -2.848557
20 H 1.0000 0 1.008 0.161167 -1.680883 -2.815226
21 H 1.0000 0 1.008 0.586379 -4.527474 -1.144055
22 H 1.0000 0 1.008 0.832577 -1.776320 2.932886
23 H 1.0000 0 1.008 -3.568495 -1.692900 3.656859
24 H 1.0000 0 1.008 -3.043116 -4.256079 1.575987
25 H 1.0000 0 1.008 -6.531762 -2.116022 -0.664995
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.498658738509 0.00000000 0.00000000
C 2 1 0 1.566072810578 116.33353873 0.00000000
C 3 2 1 1.537068976994 110.03710736 129.41283540
C 4 3 2 1.527798968895 112.81168354 201.05182868
C 5 4 3 1.548178967438 110.24656158 64.02551704
C 6 5 4 1.537180797699 111.65502263 332.56158418
C 7 6 5 1.531482231349 110.20396736 324.34377957
C 8 7 6 1.533355863899 113.88934476 195.96552482
C 1 2 3 1.344664900769 123.52907960 15.12861065
H 1 2 3 1.103196253808 116.69672202 192.72496848
H 2 1 3 1.113301644992 109.28508114 123.39932987
H 2 1 3 1.113676593227 108.87281783 236.91939975
H 3 2 1 1.112432511448 106.96681878 247.33342531
H 4 3 2 1.110982532289 110.05657997 74.99975820
H 4 3 2 1.113266506561 108.98795799 320.83462932
H 5 4 3 1.108693254856 110.56193055 187.12871626
H 5 4 3 1.111907226339 109.48397094 303.18080984
H 6 5 4 1.110806630273 109.55288167 211.56738236
H 6 5 4 1.111052486929 110.81791490 95.65307952
H 7 6 5 1.111279883040 111.99878218 85.94069923
H 7 6 5 1.111523802212 109.61897382 201.82998787
H 8 7 6 1.113534211973 107.33896845 314.31164855
H 9 8 7 1.116783411070 109.15043467 161.89693025
H 9 8 7 1.111503732886 109.00519627 47.60634978
H 10 1 2 1.101883729464 120.25618323 177.55657973
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.832054583990 0.00000000 0.00000000
C 2 1 0 2.959448717772 116.33353873 0.00000000
C 3 2 1 2.904639415464 110.03710736 129.41283540
C 4 3 2 2.887121638900 112.81168354 201.05182868
C 5 4 3 2.925634254756 110.24656158 64.02551704
C 6 5 4 2.904850725973 111.65502263 332.56158418
C 7 6 5 2.894081996216 110.20396736 324.34377957
C 8 7 6 2.897622648610 113.88934476 195.96552482
C 1 2 3 2.541048404350 123.52907960 15.12861065
H 1 2 3 2.084738791664 116.69672202 192.72496848
H 2 1 3 2.103835213480 109.28508114 123.39932987
H 2 1 3 2.104543762958 108.87281783 236.91939975
H 3 2 1 2.102192789106 106.96681878 247.33342531
H 4 3 2 2.099452725597 110.05657997 74.99975820
H 4 3 2 2.103768811467 108.98795799 320.83462932
H 5 4 3 2.095126618203 110.56193055 187.12871626
H 5 4 3 2.101200144108 109.48397094 303.18080984
H 6 5 4 2.099120318961 109.55288167 211.56738236
H 6 5 4 2.099584920708 110.81791490 95.65307952
H 7 6 5 2.100014637082 111.99878218 85.94069923
H 7 6 5 2.100475577515 109.61897382 201.82998787
H 8 7 6 2.104274701380 107.33896845 314.31164855
H 9 8 7 2.110414797828 109.15043467 161.89693025
H 9 8 7 2.100437651985 109.00519627 47.60634978
H 10 1 2 2.082258480111 120.25618323 177.55657973
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5548
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13938
la=0 lb=0: 1859 shell pairs
la=1 lb=0: 2098 shell pairs
la=1 lb=1: 613 shell pairs
la=2 lb=0: 587 shell pairs
la=2 lb=1: 338 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.72
MB left = 4085.28
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.162757270504 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.134e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110248
Total number of batches ... 1737
Average number of points per batch ... 63
Average number of grid points per atom ... 4240
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: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8481802827178626 0.00e+00 1.40e-03 9.29e-03 3.94e-02 0.700 0.3
2 -389.8521148065993884 -3.93e-03 1.26e-03 8.51e-03 3.05e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8551342339104622 -3.02e-03 9.77e-04 6.45e-03 2.21e-02 0.700 0.2
4 -389.8572747925445583 -2.14e-03 2.41e-03 1.55e-02 1.57e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8622834493997971 -5.01e-03 8.88e-05 4.01e-04 2.42e-04 0.3
*** Restarting incremental Fock matrix formation ***
6 -389.8622855970568253 -2.15e-06 6.85e-05 3.01e-04 1.06e-04 0.2
7 -389.8622860473008132 -4.50e-07 2.60e-05 1.71e-04 3.02e-05 0.2
8 -389.8622860527464127 -5.45e-09 1.78e-05 9.47e-05 3.27e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86228612303864 Eh -10608.69214 eV
Components:
Nuclear Repulsion : 556.16275727050413 Eh 15133.95802 eV
Electronic Energy : -946.02504339354277 Eh -25742.65016 eV
One Electron Energy: -1628.06047641856503 Eh -44301.77782 eV
Two Electron Energy: 682.03543302502226 Eh 18559.12766 eV
Virial components:
Potential Energy : -774.88611516642550 Eh -21085.72317 eV
Kinetic Energy : 385.02382904338680 Eh 10477.03103 eV
Virial Ratio : 2.01256664319108
DFT components:
N(Alpha) : 37.999988524154 electrons
N(Beta) : 37.999988524154 electrons
N(Total) : 75.999977048308 electrons
E(X) : -57.077578107579 Eh
E(C) : -2.517823722636 Eh
E(XC) : -59.595401830215 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.4456e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.4657e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7784e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4213e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.2744e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.5710e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028152574
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.890438697394
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000584382 0.000229506 -0.000192370
2 C : -0.000282477 0.000546760 -0.000069249
3 C : 0.000021299 0.000329759 0.000186774
4 C : 0.000372989 0.000435247 -0.000063505
5 C : 0.000532167 0.000085746 0.000042424
6 C : 0.000446113 -0.000308474 -0.000160933
7 C : 0.000227997 -0.000498468 -0.000234659
8 C : -0.000024329 -0.000246271 0.000237951
9 C : -0.000356912 -0.000383465 0.000306886
10 C : -0.000596451 -0.000168321 -0.000023999
11 H : -0.000115680 0.000048199 -0.000070696
12 H : -0.000071771 0.000152007 -0.000062883
13 H : -0.000081787 0.000150327 0.000012031
14 H : 0.000013257 0.000127034 0.000120752
15 H : 0.000098460 0.000137900 0.000006502
16 H : 0.000107374 0.000105389 -0.000054465
17 H : 0.000128010 0.000033685 -0.000010398
18 H : 0.000144184 0.000025024 0.000035639
19 H : 0.000110427 -0.000090840 -0.000019676
20 H : 0.000098733 -0.000073445 -0.000069860
21 H : 0.000064968 -0.000123775 -0.000113188
22 H : 0.000047840 -0.000169238 -0.000061291
23 H : 0.000014293 -0.000086415 0.000108371
24 H : -0.000093613 -0.000087133 0.000114777
25 H : -0.000086798 -0.000120448 0.000061557
26 H : -0.000133911 -0.000050286 -0.000026489
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 ... 0.0018820767
RMS gradient ... 0.0002131032
MAX gradient ... 0.0005964508
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.002018759 -0.001309714 0.000727389
2 C : -0.006246874 0.001404930 -0.000903528
3 C : 0.007624593 0.002769815 -0.002860952
4 C : -0.003599564 -0.003641963 0.002905333
5 C : -0.001126302 0.000787443 -0.001139142
6 C : -0.002555881 -0.000073463 0.001106916
7 C : 0.002054544 0.004991118 0.001719161
8 C : -0.001165453 -0.006620307 -0.001599140
9 C : -0.000967000 0.001643168 -0.002445033
10 C : 0.001359641 0.001564568 -0.000702326
11 H : 0.000263801 0.000105279 0.000555358
12 H : 0.001844380 -0.000259082 0.000209609
13 H : 0.000925470 -0.000440427 0.000720798
14 H : -0.001288416 -0.000205821 0.000703746
15 H : -0.000888667 0.000572082 -0.001324201
16 H : 0.000506817 0.000277183 0.000139437
17 H : -0.000449974 0.000348624 0.000418141
18 H : 0.000214554 -0.000770211 -0.000094128
19 H : -0.000392971 -0.000247085 -0.000308094
20 H : 0.000503546 -0.001188940 0.000260147
21 H : -0.001359778 -0.000919449 0.000286538
22 H : 0.000424086 -0.000246858 -0.001254626
23 H : 0.000399490 0.001939872 0.001179889
24 H : 0.000240629 0.000123412 0.000522481
25 H : 0.001031081 -0.000353150 0.000295151
26 H : 0.000629490 -0.000251025 0.000881077
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000199470 0.0003206900 0.0005023942
Norm of the Cartesian gradient ... 0.0169946806
RMS gradient ... 0.0019242687
MAX gradient ... 0.0076245930
-------
TIMINGS
-------
Total SCF gradient time .... 1.351 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.062 sec ( 4.6%)
RI-J Coulomb gradient .... 0.262 sec ( 19.4%)
XC gradient .... 0.983 sec ( 72.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.890438697 Eh
Current gradient norm .... 0.016994681 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 .... 0.982193069
Lowest eigenvalues of augmented Hessian:
-0.000575169 0.002734456 0.016085702 0.016338916 0.024042742
Length of the computed step .... 0.191280476
The final length of the internal step .... 0.191280476
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0159956770
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0356439730 RMS(Int)= 0.0159687644
done
Storing new coordinates .... done
The predicted energy change is .... -0.000298106
Previously predicted energy change .... -0.001009951
Actually observed energy change .... -0.000942618
Ratio of predicted to observed change .... 0.933329869
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0009426179 0.0000050000 NO
RMS gradient 0.0008811281 0.0001000000 NO
MAX gradient 0.0053012339 0.0003000000 NO
RMS step 0.0159956770 0.0020000000 NO
MAX step 0.0462124940 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0067 Max(Angles) 0.61
Max(Dihed) 2.65 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.4987 -0.001823 0.0017 1.5004
2. B(C 2,C 1) 1.5661 0.000762 -0.0038 1.5623
3. B(C 3,C 2) 1.5371 -0.005301 0.0067 1.5437
4. B(C 4,C 3) 1.5278 -0.000896 0.0003 1.5281
5. B(C 5,C 4) 1.5482 -0.000515 -0.0020 1.5462
6. B(C 6,C 5) 1.5372 -0.003265 0.0048 1.5420
7. B(C 7,C 2) 1.5689 0.000726 -0.0066 1.5623
8. B(C 7,C 6) 1.5315 -0.002726 0.0032 1.5347
9. B(C 8,C 7) 1.5334 -0.002606 -0.0004 1.5330
10. B(C 9,C 8) 1.5004 -0.001680 0.0014 1.5018
11. B(C 9,C 0) 1.3447 -0.001174 0.0001 1.3448
12. B(H 10,C 0) 1.1032 -0.000478 0.0000 1.1032
13. B(H 11,C 1) 1.1133 0.000324 -0.0001 1.1132
14. B(H 12,C 1) 1.1137 -0.000203 0.0002 1.1139
15. B(H 13,C 2) 1.1124 0.000557 -0.0001 1.1124
16. B(H 14,C 3) 1.1110 -0.000016 -0.0003 1.1107
17. B(H 15,C 3) 1.1133 -0.000211 -0.0003 1.1129
18. B(H 16,C 4) 1.1087 -0.000427 0.0008 1.1095
19. B(H 17,C 4) 1.1119 0.000007 -0.0006 1.1113
20. B(H 18,C 5) 1.1108 -0.000152 -0.0001 1.1107
21. B(H 19,C 5) 1.1111 0.000090 -0.0002 1.1109
22. B(H 20,C 6) 1.1113 -0.000044 -0.0008 1.1104
23. B(H 21,C 6) 1.1115 0.000212 -0.0004 1.1111
24. B(H 22,C 7) 1.1135 0.000678 -0.0004 1.1131
25. B(H 23,C 8) 1.1168 0.000452 -0.0002 1.1166
26. B(H 24,C 8) 1.1115 0.000314 -0.0000 1.1115
27. B(H 25,C 9) 1.1019 -0.000601 0.0001 1.1020
28. A(C 1,C 0,H 10) 116.70 -0.000497 0.13 116.82
29. A(C 9,C 0,H 10) 119.73 -0.000027 0.00 119.73
30. A(C 1,C 0,C 9) 123.53 0.000523 -0.12 123.41
31. A(H 11,C 1,H 12) 104.45 0.000447 -0.18 104.28
32. A(C 2,C 1,H 12) 108.63 -0.000834 0.11 108.73
33. A(C 2,C 1,H 11) 108.61 -0.001153 0.61 109.22
34. A(C 0,C 1,H 11) 109.29 0.001287 -0.27 109.01
35. A(C 0,C 1,C 2) 116.33 -0.000954 -0.03 116.31
36. A(C 0,C 1,H 12) 108.87 0.001342 -0.29 108.59
37. A(C 7,C 2,H 13) 105.70 -0.000365 0.28 105.98
38. A(C 1,C 2,H 13) 106.97 -0.000517 0.34 107.31
39. A(C 3,C 2,H 13) 108.71 0.000885 -0.51 108.20
40. A(C 1,C 2,C 7) 114.98 -0.000114 -0.14 114.84
41. A(C 1,C 2,C 3) 110.04 0.000156 0.11 110.15
42. A(C 3,C 2,C 7) 110.15 -0.000008 -0.11 110.04
43. A(H 14,C 3,H 15) 104.60 -0.000558 0.30 104.90
44. A(C 4,C 3,H 15) 107.87 -0.000296 0.19 108.06
45. A(C 2,C 3,H 14) 110.06 -0.000542 0.19 110.25
46. A(C 2,C 3,C 4) 112.81 0.000045 -0.37 112.44
47. A(C 4,C 3,H 14) 112.12 0.000709 -0.27 111.85
48. A(C 2,C 3,H 15) 108.99 0.000612 0.01 109.00
49. A(C 5,C 4,H 16) 110.99 0.000236 -0.32 110.67
50. A(C 3,C 4,H 16) 110.56 -0.000122 0.06 110.62
51. A(C 3,C 4,C 5) 110.25 -0.000059 0.03 110.28
52. A(H 16,C 4,H 17) 105.69 0.000345 -0.10 105.60
53. A(C 5,C 4,H 17) 109.76 -0.001023 0.35 110.11
54. A(C 3,C 4,H 17) 109.48 0.000634 -0.02 109.47
55. A(C 4,C 5,C 6) 111.66 -0.000572 -0.17 111.48
56. A(H 18,C 5,H 19) 105.43 -0.000789 0.29 105.72
57. A(C 6,C 5,H 19) 110.07 0.000518 -0.30 109.77
58. A(C 4,C 5,H 19) 110.82 0.000352 -0.12 110.70
59. A(C 6,C 5,H 18) 109.12 -0.000176 0.47 109.59
60. A(C 4,C 5,H 18) 109.55 0.000657 -0.10 109.45
61. A(H 20,C 6,H 21) 104.81 -0.001291 0.42 105.23
62. A(C 5,C 6,H 21) 109.62 -0.001183 0.31 109.93
63. A(C 7,C 6,H 20) 109.06 -0.000408 -0.02 109.04
64. A(C 5,C 6,H 20) 112.00 0.001211 -0.41 111.59
65. A(C 7,C 6,H 21) 111.05 0.001490 -0.21 110.84
66. A(C 5,C 6,C 7) 110.20 0.000163 -0.06 110.15
67. A(C 8,C 7,H 22) 107.08 0.001021 -0.25 106.83
68. A(C 6,C 7,H 22) 107.34 0.000855 -0.41 106.93
69. A(C 2,C 7,H 22) 105.69 -0.001487 0.58 106.27
70. A(C 6,C 7,C 8) 113.89 0.000063 0.07 113.96
71. A(C 2,C 7,C 8) 112.91 0.000082 -0.30 112.61
72. A(C 2,C 7,C 6) 109.43 -0.000563 0.24 109.67
73. A(H 23,C 8,H 24) 105.10 -0.000063 0.07 105.18
74. A(C 7,C 8,C 9) 112.77 -0.000192 -0.42 112.35
75. A(C 9,C 8,H 24) 111.25 0.001320 -0.19 111.06
76. A(C 7,C 8,H 24) 109.01 -0.001134 0.38 109.39
77. A(C 9,C 8,H 23) 109.26 0.000101 0.08 109.34
78. A(C 7,C 8,H 23) 109.15 -0.000039 0.09 109.24
79. A(C 0,C 9,C 8) 121.45 0.000597 -0.23 121.22
80. A(C 8,C 9,H 25) 118.28 -0.001217 0.32 118.60
81. A(C 0,C 9,H 25) 120.26 0.000611 -0.08 120.18
82. D(C 2,C 1,C 0,H 10) -167.28 0.000137 0.29 -166.98
83. D(H 11,C 1,C 0,H 10) -43.88 -0.001062 0.86 -43.02
84. D(H 11,C 1,C 0,C 9) 138.53 -0.001013 0.30 138.83
85. D(C 2,C 1,C 0,C 9) 15.13 0.000185 -0.26 14.87
86. D(H 12,C 1,C 0,C 9) -107.95 0.000903 -0.15 -108.10
87. D(C 7,C 2,C 1,H 12) 127.56 -0.000068 0.82 128.38
88. D(C 3,C 2,C 1,C 0) 129.41 -0.000455 0.96 130.38
89. D(C 3,C 2,C 1,H 11) 5.67 -0.000527 0.83 6.49
90. D(C 7,C 2,C 1,H 11) -119.39 -0.000557 1.00 -118.39
91. D(C 3,C 2,C 1,H 12) -107.38 -0.000039 0.65 -106.73
92. D(C 7,C 2,C 1,C 0) 4.35 -0.000484 1.13 5.49
93. D(H 14,C 3,C 2,C 1) 75.00 -0.000606 2.05 77.04
94. D(C 4,C 3,C 2,C 7) -31.17 -0.000099 1.37 -29.80
95. D(C 4,C 3,C 2,C 1) -158.95 -0.000060 1.56 -157.39
96. D(C 4,C 3,C 2,H 13) 84.21 -0.000039 1.32 85.54
97. D(H 14,C 3,C 2,H 13) -41.84 -0.000585 1.81 -40.03
98. D(H 14,C 3,C 2,C 7) -157.22 -0.000645 1.86 -155.36
99. D(H 16,C 4,C 3,H 14) -47.94 0.000496 -0.01 -47.94
100. D(C 5,C 4,C 3,H 15) -56.40 -0.000145 0.68 -55.72
101. D(H 16,C 4,C 3,C 2) -172.87 0.000623 0.24 -172.63
102. D(C 5,C 4,C 3,H 14) -171.04 0.000321 0.37 -170.67
103. D(C 5,C 4,C 3,C 2) 64.03 0.000448 0.62 64.64
104. D(H 16,C 4,C 3,H 15) 66.70 0.000030 0.30 67.00
105. D(H 18,C 5,C 4,H 17) -27.75 0.000316 -2.39 -30.14
106. D(H 18,C 5,C 4,H 16) 88.71 0.000257 -2.49 86.22
107. D(H 18,C 5,C 4,C 3) -148.43 0.000223 -2.65 -151.08
108. D(C 6,C 5,C 4,H 17) 93.24 0.000166 -2.01 91.23
109. D(C 6,C 5,C 4,H 16) -150.29 0.000107 -2.11 -152.40
110. D(C 6,C 5,C 4,C 3) -27.44 0.000073 -2.27 -29.71
111. D(C 7,C 6,C 5,H 18) 85.59 -0.000243 2.19 87.78
112. D(C 7,C 6,C 5,C 4) -35.66 -0.000580 2.14 -33.51
113. D(H 20,C 6,C 5,H 19) -37.58 -0.000585 2.29 -35.28
114. D(H 20,C 6,C 5,H 18) -152.81 0.000175 1.85 -150.96
115. D(H 20,C 6,C 5,C 4) 85.94 -0.000161 1.80 87.74
116. D(C 7,C 6,C 5,H 19) -159.17 -0.001003 2.64 -156.54
117. D(C 8,C 7,C 6,H 20) 72.64 -0.000882 0.29 72.93
118. D(C 8,C 7,C 6,C 5) -164.03 0.000468 -0.27 -164.31
119. D(C 2,C 7,C 6,H 21) -169.78 0.000389 0.07 -169.72
120. D(C 2,C 7,C 6,H 20) -54.78 -0.000575 0.43 -54.35
121. D(C 2,C 7,C 6,C 5) 68.55 0.000775 -0.13 68.42
122. D(C 8,C 7,C 2,H 13) 82.31 -0.000700 -1.12 81.18
123. D(C 8,C 7,C 2,C 3) -160.43 0.000137 -1.63 -162.06
124. D(C 8,C 7,C 2,C 1) -35.43 0.000251 -1.67 -37.10
125. D(C 6,C 7,C 2,H 13) -149.72 -0.001009 -1.02 -150.74
126. D(C 6,C 7,C 2,C 3) -32.46 -0.000173 -1.53 -33.99
127. D(C 8,C 7,C 6,H 21) -42.37 0.000082 -0.08 -42.44
128. D(C 6,C 7,C 2,C 1) 92.54 -0.000058 -1.57 90.97
129. D(H 23,C 8,C 7,H 22) 43.40 -0.001155 1.78 45.18
130. D(H 23,C 8,C 7,C 6) 161.90 0.000630 1.25 163.14
131. D(H 23,C 8,C 7,C 2) -72.50 -0.000024 1.40 -71.11
132. D(C 9,C 8,C 7,H 22) 165.03 -0.001181 1.68 166.71
133. D(C 9,C 8,C 7,C 6) -76.47 0.000604 1.15 -75.33
134. D(C 9,C 8,C 7,C 2) 49.13 -0.000049 1.29 50.42
135. D(H 25,C 9,C 8,H 23) -89.17 -0.000195 -1.21 -90.37
136. D(H 25,C 9,C 8,C 7) 149.27 -0.000089 -1.10 148.16
137. D(C 0,C 9,C 8,H 24) -155.20 0.000176 -0.39 -155.58
138. D(C 0,C 9,C 8,H 23) 89.20 -0.000564 -0.45 88.76
139. D(C 0,C 9,C 8,C 7) -32.36 -0.000459 -0.34 -32.71
140. D(H 25,C 9,C 0,H 10) 0.03 -0.000352 0.11 0.14
141. D(H 25,C 9,C 0,C 1) 177.56 -0.000412 0.68 178.24
142. D(C 8,C 9,C 0,H 10) -178.31 0.000054 -0.66 -178.97
143. D(C 8,C 9,C 0,C 1) -0.78 -0.000006 -0.09 -0.87
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.471 %)
Internal coordinates : 0.000 s ( 0.621 %)
B/P matrices and projection : 0.002 s (43.398 %)
Hessian update/contruction : 0.000 s ( 8.538 %)
Making the step : 0.001 s (30.623 %)
Converting the step to Cartesian: 0.000 s ( 3.381 %)
Storing new data : 0.000 s ( 0.642 %)
Checking convergence : 0.000 s ( 0.877 %)
Final printing : 0.001 s (11.427 %)
Total time : 0.005 s
Time for energy+gradient : 6.719 s
Time for complete geometry iter : 7.321 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.398995 0.700478 -0.552164
C -1.250434 1.590377 -0.178743
C -0.046684 0.902570 0.541270
C 1.278337 1.296614 -0.145880
C 2.394682 0.286282 0.114436
C 2.041788 -1.078633 -0.520357
C 0.517012 -1.304398 -0.564864
C -0.149886 -0.652556 0.654024
C -1.583565 -1.131725 0.909970
C -2.567633 -0.538265 -0.057054
H -3.146541 1.118064 -1.247762
H -0.882502 2.110233 -1.091778
H -1.633530 2.411159 0.469566
H -0.023391 1.284173 1.585877
H 1.574313 2.325029 0.151430
H 1.113625 1.352926 -1.245128
H 3.361294 0.662599 -0.279224
H 2.542490 0.171446 1.209868
H 2.521345 -1.892629 0.063732
H 2.462997 -1.155343 -1.545392
H 0.068425 -0.885353 -1.490207
H 0.296703 -2.392849 -0.600670
H 0.450629 -0.940826 1.545841
H -1.880801 -0.861937 1.951910
H -1.612103 -2.242340 0.877400
H -3.447576 -1.135095 -0.346609
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.533443 1.323712 -1.043439
1 C 6.0000 0 12.011 -2.362979 3.005377 -0.337776
2 C 6.0000 0 12.011 -0.088219 1.705609 1.022853
3 C 6.0000 0 12.011 2.415708 2.450244 -0.275674
4 C 6.0000 0 12.011 4.525293 0.540994 0.216253
5 C 6.0000 0 12.011 3.858419 -2.038320 -0.983332
6 C 6.0000 0 12.011 0.977011 -2.464954 -1.067439
7 C 6.0000 0 12.011 -0.283244 -1.233152 1.235927
8 C 6.0000 0 12.011 -2.992503 -2.138650 1.719594
9 C 6.0000 0 12.011 -4.852123 -1.017173 -0.107817
10 H 1.0000 0 1.008 -5.946100 2.112834 -2.357929
11 H 1.0000 0 1.008 -1.667688 3.987762 -2.063161
12 H 1.0000 0 1.008 -3.086924 4.556430 0.887351
13 H 1.0000 0 1.008 -0.044202 2.426735 2.996873
14 H 1.0000 0 1.008 2.975020 4.393667 0.286160
15 H 1.0000 0 1.008 2.104445 2.556659 -2.352952
16 H 1.0000 0 1.008 6.351925 1.252131 -0.527656
17 H 1.0000 0 1.008 4.804610 0.323986 2.286320
18 H 1.0000 0 1.008 4.764651 -3.576550 0.120435
19 H 1.0000 0 1.008 4.654389 -2.183281 -2.920368
20 H 1.0000 0 1.008 0.129304 -1.673075 -2.816083
21 H 1.0000 0 1.008 0.560687 -4.521829 -1.135101
22 H 1.0000 0 1.008 0.851566 -1.777903 2.921215
23 H 1.0000 0 1.008 -3.554198 -1.628826 3.688575
24 H 1.0000 0 1.008 -3.046434 -4.237409 1.658045
25 H 1.0000 0 1.008 -6.514974 -2.145020 -0.654996
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.500184539731 0.00000000 0.00000000
C 2 1 0 1.562214509209 116.32681345 0.00000000
C 3 2 1 1.543738357924 110.11071863 130.38121928
C 4 3 2 1.527991889588 112.48703330 202.58670612
C 5 4 3 1.546120238670 110.30508473 64.63492628
C 6 5 4 1.542041575311 111.51761369 330.29107880
C 7 6 5 1.534711762967 110.15559050 326.49721774
C 8 7 6 1.533148408151 113.96580890 195.74831846
C 1 2 3 1.344639634323 123.42479702 14.87815777
H 1 2 3 1.103204122240 116.82081344 193.02378004
H 2 1 3 1.113219048260 109.02014146 123.97119613
H 2 1 3 1.113889720354 108.58204375 237.01566869
H 3 2 1 1.112369537516 107.33225984 247.95270642
H 4 3 2 1.110690045554 110.23790024 77.01984883
H 4 3 2 1.112945425865 108.99763873 322.40036456
H 5 4 3 1.109469068272 110.59738111 187.36690550
H 5 4 3 1.111308510975 109.47705068 303.32025572
H 6 5 4 1.110731479279 109.42117710 208.91856156
H 6 5 4 1.110854963928 110.68741549 92.80191982
H 7 6 5 1.110444936273 111.60773813 87.75565080
H 7 6 5 1.111100308362 109.90198867 204.11016629
H 8 7 6 1.113128322348 106.97083406 313.60281887
H 9 8 7 1.116590279028 109.21989288 163.12423596
H 9 8 7 1.111459402592 109.35502740 48.51134377
H 10 1 2 1.101974953085 120.15510750 178.24097758
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.834937930434 0.00000000 0.00000000
C 2 1 0 2.952157584842 116.32681345 0.00000000
C 3 2 1 2.917242718906 110.11071863 130.38121928
C 4 3 2 2.887486206175 112.48703330 202.58670612
C 5 4 3 2.921743821200 110.30508473 64.63492628
C 6 5 4 2.914036264458 111.51761369 330.29107880
C 7 6 5 2.900184926515 110.15559050 326.49721774
C 8 7 6 2.897230614063 113.96580890 195.74831846
C 1 2 3 2.541000657686 123.42479702 14.87815777
H 1 2 3 2.084753660846 116.82081344 193.02378004
H 2 1 3 2.103679128277 109.02014146 123.97119613
H 2 1 3 2.104946514860 108.58204375 237.01566869
H 3 2 1 2.102073785622 107.33225984 247.95270642
H 4 3 2 2.098900005770 110.23790024 77.01984883
H 4 3 2 2.103162056884 108.99763873 322.40036456
H 5 4 3 2.096592693092 110.59738111 187.36690550
H 5 4 3 2.100068736039 109.47705068 303.32025572
H 6 5 4 2.098978304163 109.42117710 208.91856156
H 6 5 4 2.099211656330 110.68741549 92.80191982
H 7 6 5 2.098436816356 111.60773813 87.75565080
H 7 6 5 2.099675290120 109.90198867 204.11016629
H 8 7 6 2.103507681149 106.97083406 313.60281887
H 9 8 7 2.110049831161 109.21989288 163.12423596
H 9 8 7 2.100353879871 109.35502740 48.51134377
H 10 1 2 2.082430867771 120.15510750 178.24097758
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5549
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13935
la=0 lb=0: 1858 shell pairs
la=1 lb=0: 2096 shell pairs
la=1 lb=1: 614 shell pairs
la=2 lb=0: 590 shell pairs
la=2 lb=1: 338 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.72
MB left = 4085.28
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.366612352055 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.175e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.008 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110244
Total number of batches ... 1736
Average number of points per batch ... 63
Average number of grid points per atom ... 4240
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: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8614855535105335 0.00e+00 4.16e-04 3.15e-03 1.16e-02 0.700 0.3
2 -389.8618224965730406 -3.37e-04 3.75e-04 2.88e-03 9.00e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.8620810400806249 -2.59e-04 2.89e-04 2.18e-03 6.54e-03 0.700 0.2
4 -389.8622641687034047 -1.83e-04 7.15e-04 5.24e-03 4.65e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8626929202621341 -4.29e-04 2.72e-05 1.31e-04 7.54e-05 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8626931172723289 -1.97e-07 2.11e-05 1.32e-04 2.51e-05 0.3
7 -389.8626931450686470 -2.78e-08 8.20e-06 8.81e-05 1.36e-05 0.3
8 -389.8626931651144787 -2.00e-08 5.67e-06 2.49e-05 5.90e-06 0.4
9 -389.8626931697174314 -4.60e-09 1.61e-06 1.52e-05 3.05e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86269316088033 Eh -10608.70322 eV
Components:
Nuclear Repulsion : 556.36661235205543 Eh 15139.50520 eV
Electronic Energy : -946.22930551293575 Eh -25748.20842 eV
One Electron Energy: -1628.47370554028589 Eh -44313.02236 eV
Two Electron Energy: 682.24440002735014 Eh 18564.81394 eV
Virial components:
Potential Energy : -774.87992542876555 Eh -21085.55474 eV
Kinetic Energy : 385.01723226788528 Eh 10476.85152 eV
Virial Ratio : 2.01258504941312
DFT components:
N(Alpha) : 37.999972853678 electrons
N(Beta) : 37.999972853678 electrons
N(Total) : 75.999945707355 electrons
E(X) : -57.076380792768 Eh
E(C) : -2.517777271842 Eh
E(XC) : -59.594158064610 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.6030e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5245e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6143e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.5412e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.0505e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1710e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 3 sec
Finished LeanSCF after 3.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028179831
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.890872992209
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000583611 0.000226342 -0.000196356
2 C : -0.000285127 0.000545311 -0.000076227
3 C : 0.000019932 0.000330214 0.000187594
4 C : 0.000375103 0.000436334 -0.000055738
5 C : 0.000532967 0.000081716 0.000047066
6 C : 0.000446559 -0.000307924 -0.000169439
7 C : 0.000226742 -0.000499474 -0.000236687
8 C : -0.000024291 -0.000243275 0.000238987
9 C : -0.000355326 -0.000378916 0.000314002
10 C : -0.000594379 -0.000169438 -0.000021377
11 H : -0.000116326 0.000047528 -0.000072209
12 H : -0.000072967 0.000152526 -0.000065649
13 H : -0.000082296 0.000150555 0.000009483
14 H : 0.000012778 0.000127206 0.000120191
15 H : 0.000099571 0.000137728 0.000009325
16 H : 0.000107488 0.000106758 -0.000052579
17 H : 0.000128174 0.000032655 -0.000009080
18 H : 0.000144236 0.000023602 0.000036411
19 H : 0.000109755 -0.000090456 -0.000022282
20 H : 0.000099002 -0.000072662 -0.000072158
21 H : 0.000063543 -0.000123627 -0.000113406
22 H : 0.000047811 -0.000170217 -0.000061637
23 H : 0.000015031 -0.000085827 0.000107407
24 H : -0.000093098 -0.000085467 0.000116126
25 H : -0.000086461 -0.000120171 0.000064318
26 H : -0.000134810 -0.000051021 -0.000026086
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 ... 0.0018835543
RMS gradient ... 0.0002132705
MAX gradient ... 0.0005943791
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001346422 -0.001117204 0.000803937
2 C : -0.003268182 0.000525963 -0.000628522
3 C : 0.003120284 0.000817749 -0.001541389
4 C : -0.002109833 -0.002437497 0.001258341
5 C : -0.002050800 -0.000123714 0.000432172
6 C : -0.000364275 0.000291505 0.000640959
7 C : 0.000885614 0.003387789 0.000002521
8 C : -0.001301790 -0.003354372 -0.001227630
9 C : 0.000259672 0.001673273 -0.001285604
10 C : 0.001045881 0.001538584 -0.000644311
11 H : 0.000236073 -0.000121073 0.000358284
12 H : 0.001075456 -0.000011627 0.000089931
13 H : 0.000576214 -0.000490003 0.000644101
14 H : -0.000488489 -0.000001259 0.000556430
15 H : -0.000316949 0.000358906 -0.001091779
16 H : 0.000305588 0.000192428 0.000260290
17 H : -0.000152098 0.000184638 0.000173788
18 H : 0.000300594 -0.000321744 -0.000369170
19 H : -0.000080461 0.000066028 -0.000049944
20 H : 0.000060036 -0.000988790 0.000037652
21 H : -0.000848291 -0.000580486 0.000598158
22 H : 0.000267473 -0.000208500 -0.000769819
23 H : 0.000257846 0.001086324 0.000722527
24 H : 0.000088834 0.000155091 0.000407156
25 H : 0.000549049 -0.000365702 0.000214270
26 H : 0.000606131 -0.000156309 0.000407652
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001456804 0.0003426050 0.0003835993
Norm of the Cartesian gradient ... 0.0095406470
RMS gradient ... 0.0010802656
MAX gradient ... 0.0033877893
-------
TIMINGS
-------
Total SCF gradient time .... 1.426 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.098 sec ( 6.9%)
RI-J Coulomb gradient .... 0.289 sec ( 20.3%)
XC gradient .... 0.995 sec ( 69.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.890872992 Eh
Current gradient norm .... 0.009540647 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 .... 0.984430786
Lowest eigenvalues of augmented Hessian:
-0.000527686 0.002811024 0.014329892 0.016122732 0.021911662
Length of the computed step .... 0.178552585
The final length of the internal step .... 0.178552585
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0149313172
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0293029296 RMS(Int)= 0.0149278124
done
Storing new coordinates .... done
The predicted energy change is .... -0.000272255
Previously predicted energy change .... -0.000298106
Actually observed energy change .... -0.000434295
Ratio of predicted to observed change .... 1.456844708
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004342948 0.0000050000 NO
RMS gradient 0.0006009795 0.0001000000 NO
MAX gradient 0.0031642533 0.0003000000 NO
RMS step 0.0149313172 0.0020000000 NO
MAX step 0.0444916329 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0096 Max(Angles) 0.76
Max(Dihed) 2.55 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 -0.001564 0.0030 1.5032
2. B(C 2,C 1) 1.5622 -0.000367 -0.0037 1.5585
3. B(C 3,C 2) 1.5437 -0.003164 0.0096 1.5534
4. B(C 4,C 3) 1.5280 -0.000853 0.0013 1.5293
5. B(C 5,C 4) 1.5461 -0.000878 -0.0006 1.5455
6. B(C 6,C 5) 1.5420 -0.001647 0.0054 1.5475
7. B(C 7,C 2) 1.5626 -0.000528 -0.0050 1.5576
8. B(C 7,C 6) 1.5347 -0.001431 0.0042 1.5389
9. B(C 8,C 7) 1.5331 -0.002591 0.0037 1.5368
10. B(C 9,C 8) 1.5019 -0.001230 0.0024 1.5044
11. B(C 9,C 0) 1.3446 -0.001543 0.0009 1.3455
12. B(H 10,C 0) 1.1032 -0.000430 0.0005 1.1037
13. B(H 11,C 1) 1.1132 0.000278 -0.0004 1.1128
14. B(H 12,C 1) 1.1139 -0.000184 0.0005 1.1144
15. B(H 13,C 2) 1.1124 0.000513 -0.0009 1.1115
16. B(H 14,C 3) 1.1107 -0.000044 -0.0003 1.1104
17. B(H 15,C 3) 1.1129 -0.000296 0.0000 1.1130
18. B(H 16,C 4) 1.1095 -0.000134 0.0006 1.1101
19. B(H 17,C 4) 1.1113 -0.000286 0.0000 1.1113
20. B(H 18,C 5) 1.1107 -0.000107 -0.0000 1.1107
21. B(H 19,C 5) 1.1109 0.000054 -0.0004 1.1105
22. B(H 20,C 6) 1.1104 -0.000374 0.0000 1.1104
23. B(H 21,C 6) 1.1111 0.000176 -0.0008 1.1103
24. B(H 22,C 7) 1.1131 0.000435 -0.0008 1.1124
25. B(H 23,C 8) 1.1166 0.000391 -0.0007 1.1158
26. B(H 24,C 8) 1.1115 0.000344 -0.0005 1.1109
27. B(H 25,C 9) 1.1020 -0.000507 0.0006 1.1026
28. A(C 1,C 0,H 10) 116.82 -0.000120 0.08 116.90
29. A(C 9,C 0,H 10) 119.73 -0.000092 -0.00 119.73
30. A(C 1,C 0,C 9) 123.42 0.000212 -0.05 123.37
31. A(H 11,C 1,H 12) 104.30 0.000366 -0.35 103.94
32. A(C 2,C 1,H 12) 108.73 -0.000612 0.29 109.02
33. A(C 2,C 1,H 11) 109.20 -0.000593 0.73 109.93
34. A(C 0,C 1,H 11) 109.02 0.000856 -0.47 108.55
35. A(C 0,C 1,C 2) 116.33 -0.000792 0.21 116.54
36. A(C 0,C 1,H 12) 108.58 0.000904 -0.48 108.10
37. A(C 7,C 2,H 13) 105.96 -0.000074 0.22 106.18
38. A(C 1,C 2,H 13) 107.33 -0.000226 0.41 107.74
39. A(C 3,C 2,H 13) 108.21 0.000315 -0.66 107.55
40. A(C 1,C 2,C 7) 114.87 0.000236 -0.13 114.74
41. A(C 1,C 2,C 3) 110.11 -0.000110 -0.05 110.06
42. A(C 3,C 2,C 7) 110.05 -0.000126 0.21 110.25
43. A(H 14,C 3,H 15) 104.89 -0.000459 0.50 105.39
44. A(C 4,C 3,H 15) 108.05 -0.000065 0.26 108.31
45. A(C 2,C 3,H 14) 110.24 -0.000159 -0.08 110.16
46. A(C 2,C 3,C 4) 112.49 -0.000144 -0.05 112.44
47. A(C 4,C 3,H 14) 111.84 0.000309 -0.49 111.34
48. A(C 2,C 3,H 15) 109.00 0.000512 -0.09 108.91
49. A(C 5,C 4,H 16) 110.65 -0.000202 -0.33 110.31
50. A(C 3,C 4,H 16) 110.60 -0.000179 -0.02 110.58
51. A(C 3,C 4,C 5) 110.31 0.000241 0.25 110.56
52. A(H 16,C 4,H 17) 105.60 0.000122 -0.03 105.57
53. A(C 5,C 4,H 17) 110.11 -0.000355 0.31 110.42
54. A(C 3,C 4,H 17) 109.48 0.000368 -0.17 109.31
55. A(C 4,C 5,C 6) 111.52 -0.000731 0.24 111.75
56. A(H 18,C 5,H 19) 105.72 -0.000386 0.38 106.10
57. A(C 6,C 5,H 19) 109.77 -0.000037 -0.33 109.44
58. A(C 4,C 5,H 19) 110.69 0.000675 -0.46 110.23
59. A(C 6,C 5,H 18) 109.56 0.000210 0.31 109.87
60. A(C 4,C 5,H 18) 109.42 0.000293 -0.11 109.31
61. A(H 20,C 6,H 21) 105.23 -0.000759 0.62 105.85
62. A(C 5,C 6,H 21) 109.90 -0.000808 0.34 110.24
63. A(C 7,C 6,H 20) 109.03 -0.000336 0.07 109.10
64. A(C 5,C 6,H 20) 111.61 0.001033 -0.72 110.89
65. A(C 7,C 6,H 21) 110.82 0.000913 -0.44 110.38
66. A(C 5,C 6,C 7) 110.16 -0.000043 0.14 110.29
67. A(C 8,C 7,H 22) 106.85 0.000556 -0.35 106.50
68. A(C 6,C 7,H 22) 106.97 0.000515 -0.66 106.31
69. A(C 2,C 7,H 22) 106.25 -0.000877 0.76 107.02
70. A(C 6,C 7,C 8) 113.97 0.000065 -0.16 113.80
71. A(C 2,C 7,C 8) 112.63 -0.000081 -0.03 112.61
72. A(C 2,C 7,C 6) 109.68 -0.000193 0.43 110.11
73. A(H 23,C 8,H 24) 105.19 -0.000069 0.06 105.24
74. A(C 7,C 8,C 9) 112.44 -0.000296 -0.01 112.43
75. A(C 9,C 8,H 24) 111.05 0.000749 -0.37 110.68
76. A(C 7,C 8,H 24) 109.36 -0.000652 0.38 109.74
77. A(C 9,C 8,H 23) 109.33 0.000125 -0.08 109.25
78. A(C 7,C 8,H 23) 109.22 0.000155 0.02 109.24
79. A(C 0,C 9,C 8) 121.26 0.000468 -0.12 121.14
80. A(C 8,C 9,H 25) 118.58 -0.000792 0.34 118.91
81. A(C 0,C 9,H 25) 120.16 0.000321 -0.20 119.95
82. D(C 2,C 1,C 0,H 10) -166.98 0.000158 -0.41 -167.39
83. D(H 11,C 1,C 0,H 10) -43.01 -0.000523 0.34 -42.67
84. D(H 11,C 1,C 0,C 9) 138.85 -0.000532 -0.26 138.59
85. D(C 2,C 1,C 0,C 9) 14.88 0.000149 -1.01 13.87
86. D(H 12,C 1,C 0,C 9) -108.11 0.000804 -1.15 -109.26
87. D(C 7,C 2,C 1,H 12) 128.39 -0.000132 1.38 129.76
88. D(C 3,C 2,C 1,C 0) 130.38 -0.000344 1.77 132.15
89. D(C 3,C 2,C 1,H 11) 6.51 -0.000408 1.63 8.14
90. D(C 7,C 2,C 1,H 11) -118.39 -0.000330 1.49 -116.90
91. D(C 3,C 2,C 1,H 12) -106.71 -0.000210 1.52 -105.20
92. D(C 7,C 2,C 1,C 0) 5.48 -0.000266 1.63 7.11
93. D(H 14,C 3,C 2,C 1) 77.02 -0.000441 2.36 79.38
94. D(C 4,C 3,C 2,C 7) -29.80 -0.000134 1.56 -28.24
95. D(C 4,C 3,C 2,C 1) -157.41 -0.000265 1.62 -155.79
96. D(C 4,C 3,C 2,H 13) 85.56 -0.000114 1.55 87.11
97. D(H 14,C 3,C 2,H 13) -40.01 -0.000290 2.29 -37.72
98. D(H 14,C 3,C 2,C 7) -155.36 -0.000310 2.30 -153.07
99. D(H 16,C 4,C 3,H 14) -47.94 0.000379 -1.19 -49.13
100. D(C 5,C 4,C 3,H 15) -55.73 0.000168 -0.43 -56.16
101. D(H 16,C 4,C 3,C 2) -172.63 0.000461 -0.66 -173.30
102. D(C 5,C 4,C 3,H 14) -170.67 0.000592 -0.92 -171.59
103. D(C 5,C 4,C 3,C 2) 64.63 0.000674 -0.39 64.24
104. D(H 16,C 4,C 3,H 15) 67.01 -0.000045 -0.70 66.30
105. D(H 18,C 5,C 4,H 17) -30.14 0.000309 -1.72 -31.86
106. D(H 18,C 5,C 4,H 16) 86.22 0.000125 -1.77 84.45
107. D(H 18,C 5,C 4,C 3) -151.08 -0.000075 -1.85 -152.93
108. D(C 6,C 5,C 4,H 17) 91.23 0.000294 -1.27 89.95
109. D(C 6,C 5,C 4,H 16) -152.41 0.000110 -1.33 -153.74
110. D(C 6,C 5,C 4,C 3) -29.71 -0.000090 -1.41 -31.12
111. D(C 7,C 6,C 5,H 18) 87.79 -0.000301 2.10 89.89
112. D(C 7,C 6,C 5,C 4) -33.50 -0.000333 1.90 -31.60
113. D(H 20,C 6,C 5,H 19) -35.28 -0.000430 2.25 -33.03
114. D(H 20,C 6,C 5,H 18) -150.95 -0.000064 1.81 -149.15
115. D(H 20,C 6,C 5,C 4) 87.76 -0.000096 1.61 89.36
116. D(C 7,C 6,C 5,H 19) -156.54 -0.000667 2.55 -153.99
117. D(C 8,C 7,C 6,H 20) 72.96 -0.000539 0.25 73.21
118. D(C 8,C 7,C 6,C 5) -164.25 0.000499 -0.51 -164.76
119. D(C 2,C 7,C 6,H 21) -169.73 0.000278 -0.47 -170.20
120. D(C 2,C 7,C 6,H 20) -54.35 -0.000322 0.07 -54.29
121. D(C 2,C 7,C 6,C 5) 68.43 0.000716 -0.69 67.74
122. D(C 8,C 7,C 2,H 13) 81.20 -0.000297 -0.62 80.58
123. D(C 8,C 7,C 2,C 3) -162.04 -0.000031 -1.17 -163.21
124. D(C 8,C 7,C 2,C 1) -37.11 -0.000101 -1.16 -38.27
125. D(C 6,C 7,C 2,H 13) -150.75 -0.000429 -0.52 -151.26
126. D(C 6,C 7,C 2,C 3) -33.98 -0.000163 -1.07 -35.04
127. D(C 8,C 7,C 6,H 21) -42.41 0.000061 -0.29 -42.70
128. D(C 6,C 7,C 2,C 1) 90.95 -0.000233 -1.05 89.90
129. D(H 23,C 8,C 7,H 22) 45.20 -0.000680 0.82 46.02
130. D(H 23,C 8,C 7,C 6) 163.12 0.000364 -0.30 162.82
131. D(H 23,C 8,C 7,C 2) -71.11 0.000085 0.12 -70.99
132. D(C 9,C 8,C 7,H 22) 166.74 -0.000608 0.73 167.48
133. D(C 9,C 8,C 7,C 6) -75.33 0.000436 -0.39 -75.72
134. D(C 9,C 8,C 7,C 2) 50.44 0.000156 0.03 50.47
135. D(H 25,C 9,C 8,H 23) -90.36 -0.000202 0.00 -90.36
136. D(H 25,C 9,C 8,C 7) 148.16 -0.000290 0.03 148.19
137. D(C 0,C 9,C 8,H 24) -155.61 0.000011 0.56 -155.05
138. D(C 0,C 9,C 8,H 23) 88.77 -0.000410 0.75 89.52
139. D(C 0,C 9,C 8,C 7) -32.72 -0.000498 0.78 -31.93
140. D(H 25,C 9,C 0,H 10) 0.15 -0.000191 0.00 0.15
141. D(H 25,C 9,C 0,C 1) 178.24 -0.000182 0.62 178.86
142. D(C 8,C 9,C 0,H 10) -178.97 0.000030 -0.76 -179.73
143. D(C 8,C 9,C 0,C 1) -0.87 0.000039 -0.15 -1.02
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.547 %)
Internal coordinates : 0.000 s ( 0.648 %)
B/P matrices and projection : 0.002 s (42.235 %)
Hessian update/contruction : 0.000 s ( 8.018 %)
Making the step : 0.001 s (29.723 %)
Converting the step to Cartesian: 0.000 s ( 3.644 %)
Storing new data : 0.000 s ( 0.729 %)
Checking convergence : 0.000 s ( 1.033 %)
Final printing : 0.001 s (13.404 %)
Total time : 0.005 s
Time for energy+gradient : 7.528 s
Time for complete geometry iter : 8.062 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.404372 0.693807 -0.554310
C -1.244451 1.580573 -0.197336
C -0.051469 0.902963 0.541809
C 1.290136 1.306213 -0.129236
C 2.397624 0.281317 0.119838
C 2.041695 -1.072173 -0.535959
C 0.512974 -1.310702 -0.562649
C -0.151211 -0.647118 0.656717
C -1.586352 -1.129602 0.920651
C -2.578015 -0.539228 -0.044446
H -3.149245 1.105112 -1.257194
H -0.882574 2.080042 -1.123615
H -1.629240 2.419460 0.427243
H -0.035066 1.290452 1.583458
H 1.595666 2.320413 0.203980
H 1.132730 1.391036 -1.227758
H 3.368621 0.654243 -0.268007
H 2.542384 0.155495 1.214498
H 2.542108 -1.892868 0.020568
H 2.440616 -1.114279 -1.571451
H 0.063927 -0.897914 -1.490580
H 0.293935 -2.399062 -0.577893
H 0.450984 -0.947185 1.542534
H -1.879862 -0.857342 1.962201
H -1.620817 -2.239509 0.888318
H -3.460729 -1.134142 -0.331891
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.543604 1.311104 -1.047494
1 C 6.0000 0 12.011 -2.351671 2.986851 -0.372911
2 C 6.0000 0 12.011 -0.097262 1.706353 1.023870
3 C 6.0000 0 12.011 2.438003 2.468385 -0.244221
4 C 6.0000 0 12.011 4.530853 0.531612 0.226461
5 C 6.0000 0 12.011 3.858244 -2.026114 -1.012815
6 C 6.0000 0 12.011 0.969381 -2.476869 -1.063253
7 C 6.0000 0 12.011 -0.285746 -1.222876 1.241015
8 C 6.0000 0 12.011 -2.997772 -2.134638 1.739777
9 C 6.0000 0 12.011 -4.871742 -1.018992 -0.083991
10 H 1.0000 0 1.008 -5.951211 2.088360 -2.375752
11 H 1.0000 0 1.008 -1.667823 3.930710 -2.123325
12 H 1.0000 0 1.008 -3.078818 4.572117 0.807372
13 H 1.0000 0 1.008 -0.066265 2.438600 2.992302
14 H 1.0000 0 1.008 3.015372 4.384945 0.385466
15 H 1.0000 0 1.008 2.140550 2.628676 -2.320126
16 H 1.0000 0 1.008 6.365770 1.236339 -0.506459
17 H 1.0000 0 1.008 4.804410 0.293843 2.295069
18 H 1.0000 0 1.008 4.803887 -3.577003 0.038869
19 H 1.0000 0 1.008 4.612095 -2.105681 -2.969612
20 H 1.0000 0 1.008 0.120804 -1.696812 -2.816788
21 H 1.0000 0 1.008 0.555457 -4.533569 -1.092060
22 H 1.0000 0 1.008 0.852236 -1.789920 2.914967
23 H 1.0000 0 1.008 -3.552424 -1.620142 3.708023
24 H 1.0000 0 1.008 -3.062901 -4.232058 1.678678
25 H 1.0000 0 1.008 -6.539831 -2.143219 -0.627184
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503064225974 0.00000000 0.00000000
C 2 1 0 1.558427942749 116.54255950 0.00000000
C 3 2 1 1.553323560380 110.08369434 132.13084097
C 4 3 2 1.529372443571 112.40280526 204.18632700
C 5 4 3 1.545538890683 110.54840624 64.20487434
C 6 5 4 1.547448169180 111.70427006 328.86847482
C 7 6 5 1.538940928672 110.25689630 328.40861332
C 8 7 6 1.536907214861 113.81042519 195.23498573
C 1 2 3 1.345542984511 123.38319050 13.85753491
H 1 2 3 1.103654910902 116.88626287 192.60501330
H 2 1 3 1.112842074837 108.54538722 124.72397600
H 2 1 3 1.114402274912 108.10509109 236.87450178
H 3 2 1 1.111507666311 107.70986204 249.12276383
H 4 3 2 1.110397758583 110.18943100 79.36437610
H 4 3 2 1.112978457676 108.90674342 324.21666445
H 5 4 3 1.110104053526 110.57157886 186.68038981
H 5 4 3 1.111335955540 109.30602035 302.46881393
H 6 5 4 1.110709611652 109.31227861 207.06193776
H 6 5 4 1.110475306274 110.25140739 90.79500828
H 7 6 5 1.110447335191 110.89174928 89.35862816
H 7 6 5 1.110286529555 110.25691603 206.26304782
H 8 7 6 1.112362790982 106.32041903 312.15532250
H 9 8 7 1.115840892213 109.22757945 162.83412420
H 9 8 7 1.110912852071 109.73186361 47.95129751
H 10 1 2 1.102603198256 119.93177980 178.86089390
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.840379748786 0.00000000 0.00000000
C 2 1 0 2.945002011245 116.54255950 0.00000000
C 3 2 1 2.935356126486 110.08369434 132.13084097
C 4 3 2 2.890095075115 112.40280526 204.18632700
C 5 4 3 2.920645232716 110.54840624 64.20487434
C 6 5 4 2.924253246189 111.70427006 328.86847482
C 7 6 5 2.908176891473 110.25689630 328.40861332
C 8 7 6 2.904333729335 113.81042519 195.23498573
C 1 2 3 2.542707742145 123.38319050 13.85753491
H 1 2 3 2.085605527962 116.88626287 192.60501330
H 2 1 3 2.102966751746 108.54538722 124.72397600
H 2 1 3 2.105915102602 108.10509109 236.87450178
H 3 2 1 2.100445085081 107.70986204 249.12276383
H 4 3 2 2.098347663443 110.18943100 79.36437610
H 4 3 2 2.103224477962 108.90674342 324.21666445
H 5 4 3 2.097792641321 110.57157886 186.68038981
H 5 4 3 2.100120598751 109.30602035 302.46881393
H 6 5 4 2.098936980336 109.31227861 207.06193776
H 6 5 4 2.098494207341 110.25140739 90.79500828
H 7 6 5 2.098441349653 110.89174928 89.35862816
H 7 6 5 2.098137471040 110.25691603 206.26304782
H 8 7 6 2.102061036520 106.32041903 312.15532250
H 9 8 7 2.108633695314 109.22757945 162.83412420
H 9 8 7 2.099321049068 109.73186361 47.95129751
H 10 1 2 2.083618079090 119.93177980 178.86089390
************************************************************
* 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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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
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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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5549
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13926
la=0 lb=0: 1858 shell pairs
la=1 lb=0: 2096 shell pairs
la=1 lb=1: 614 shell pairs
la=2 lb=0: 590 shell pairs
la=2 lb=1: 338 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.72
MB left = 4085.28
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.670345108763 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.266e-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 ... 110251
Total number of batches ... 1739
Average number of points per batch ... 63
Average number of grid points per atom ... 4240
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: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8621691857798623 0.00e+00 4.07e-04 2.52e-03 8.47e-03 0.700 0.3
2 -389.8624186546024930 -2.49e-04 3.63e-04 2.31e-03 6.56e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.8626099141514487 -1.91e-04 2.78e-04 1.76e-03 4.77e-03 0.700 0.2
4 -389.8627452512691889 -1.35e-04 6.84e-04 4.22e-03 3.39e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8630622640125694 -3.17e-04 2.48e-05 1.08e-04 6.23e-05 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8630624133526226 -1.49e-07 2.00e-05 1.49e-04 1.50e-05 0.3
7 -389.8630624189011087 -5.55e-09 8.15e-06 8.77e-05 1.69e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86306245226785 Eh -10608.71327 eV
Components:
Nuclear Repulsion : 555.67034510876329 Eh 15120.55880 eV
Electronic Energy : -945.53340756103114 Eh -25729.27207 eV
One Electron Energy: -1627.09355510673413 Eh -44275.46656 eV
Two Electron Energy: 681.56014754570299 Eh 18546.19449 eV
Virial components:
Potential Energy : -774.84768557218979 Eh -21084.67745 eV
Kinetic Energy : 384.98462311992193 Eh 10475.96418 eV
Virial Ratio : 2.01267177710323
DFT components:
N(Alpha) : 37.999997814975 electrons
N(Beta) : 37.999997814975 electrons
N(Total) : 75.999995629950 electrons
E(X) : -57.068976634328 Eh
E(C) : -2.516907033504 Eh
E(XC) : -59.585883667832 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.5485e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.7690e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.1481e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.2341e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6914e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7137e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028127012
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.891189464511
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.3 sec)
Dispersion correction ... done ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000581039 0.000225443 -0.000198074
2 C : -0.000285898 0.000543524 -0.000083795
3 C : 0.000018996 0.000331211 0.000187696
4 C : 0.000374774 0.000438357 -0.000047580
5 C : 0.000533403 0.000080065 0.000048512
6 C : 0.000445828 -0.000307342 -0.000175158
7 C : 0.000225773 -0.000503757 -0.000235753
8 C : -0.000025940 -0.000242396 0.000240107
9 C : -0.000352210 -0.000376400 0.000316234
10 C : -0.000592745 -0.000168074 -0.000018025
11 H : -0.000115861 0.000046925 -0.000072383
12 H : -0.000074078 0.000152074 -0.000068902
13 H : -0.000082110 0.000150019 0.000006805
14 H : 0.000012297 0.000127233 0.000119685
15 H : 0.000100074 0.000136566 0.000012422
16 H : 0.000106683 0.000109147 -0.000051094
17 H : 0.000127497 0.000031807 -0.000008585
18 H : 0.000144214 0.000022970 0.000036644
19 H : 0.000108970 -0.000089688 -0.000023991
20 H : 0.000099053 -0.000071881 -0.000073594
21 H : 0.000063360 -0.000125279 -0.000114098
22 H : 0.000047311 -0.000169920 -0.000060481
23 H : 0.000014521 -0.000085967 0.000107114
24 H : -0.000092498 -0.000084472 0.000116743
25 H : -0.000085932 -0.000119500 0.000064849
26 H : -0.000134444 -0.000050665 -0.000025299
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 ... 0.0018828442
RMS gradient ... 0.0002131901
MAX gradient ... 0.0005927454
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000103413 -0.000186729 0.000157547
2 C : 0.000708908 -0.000236070 -0.000067682
3 C : -0.001562831 -0.000826804 0.000138292
4 C : 0.000033626 -0.000248231 -0.000371957
5 C : -0.001409876 -0.000560933 0.000904881
6 C : 0.001593641 0.000330852 0.000031652
7 C : -0.000356623 0.000137653 -0.001201895
8 C : -0.000583128 0.000831674 0.000138708
9 C : 0.000846882 0.000284344 0.000299217
10 C : -0.000118321 0.000675447 -0.000103625
11 H : 0.000038025 -0.000300270 -0.000096759
12 H : -0.000120846 0.000256953 0.000153594
13 H : -0.000071693 -0.000343994 0.000369837
14 H : 0.000483897 0.000039918 0.000023458
15 H : 0.000246373 0.000064728 -0.000459497
16 H : -0.000042695 0.000096495 0.000122334
17 H : 0.000146365 0.000035518 -0.000071901
18 H : 0.000346316 0.000162349 -0.000310962
19 H : 0.000018016 0.000223101 0.000305432
20 H : -0.000288412 -0.000354708 -0.000036727
21 H : -0.000042854 0.000067975 0.000410030
22 H : -0.000026980 -0.000012199 0.000008255
23 H : 0.000016654 -0.000129569 -0.000116478
24 H : 0.000022935 0.000117239 -0.000016482
25 H : -0.000210871 -0.000064132 0.000048081
26 H : 0.000230079 -0.000060607 -0.000257355
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0002712354 0.0002388567 0.0003146944
Norm of the Cartesian gradient ... 0.0039729031
RMS gradient ... 0.0004498427
MAX gradient ... 0.0015936412
-------
TIMINGS
-------
Total SCF gradient time .... 1.760 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.073 sec ( 4.1%)
RI-J Coulomb gradient .... 0.321 sec ( 18.2%)
XC gradient .... 1.308 sec ( 74.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.891189465 Eh
Current gradient norm .... 0.003972903 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 .... 0.983194019
Lowest eigenvalues of augmented Hessian:
-0.000157145 0.002441556 0.010984188 0.016126153 0.022487488
Length of the computed step .... 0.185684354
The final length of the internal step .... 0.185684354
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0155277058
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0355698780 RMS(Int)= 0.0154957093
done
Storing new coordinates .... done
The predicted energy change is .... -0.000081281
Previously predicted energy change .... -0.000272255
Actually observed energy change .... -0.000316472
Ratio of predicted to observed change .... 1.162413176
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003164723 0.0000050000 NO
RMS gradient 0.0002288979 0.0001000000 NO
MAX gradient 0.0008946126 0.0003000000 NO
RMS step 0.0155277058 0.0020000000 NO
MAX step 0.0425499243 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0028 Max(Angles) 0.34
Max(Dihed) 2.44 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5031 -0.000282 0.0012 1.5043
2. B(C 2,C 1) 1.5584 -0.000801 0.0002 1.5586
3. B(C 3,C 2) 1.5533 0.000231 0.0028 1.5561
4. B(C 4,C 3) 1.5294 -0.000172 0.0006 1.5300
5. B(C 5,C 4) 1.5455 -0.000484 -0.0000 1.5455
6. B(C 6,C 5) 1.5474 0.000555 0.0013 1.5487
7. B(C 7,C 2) 1.5575 -0.000895 -0.0009 1.5566
8. B(C 7,C 6) 1.5389 0.000299 0.0003 1.5392
9. B(C 8,C 7) 1.5369 -0.000695 0.0017 1.5386
10. B(C 9,C 8) 1.5044 0.000098 0.0010 1.5054
11. B(C 9,C 0) 1.3455 -0.000700 0.0008 1.3463
12. B(H 10,C 0) 1.1037 -0.000075 0.0002 1.1039
13. B(H 11,C 1) 1.1128 -0.000052 -0.0000 1.1128
14. B(H 12,C 1) 1.1144 -0.000025 0.0002 1.1146
15. B(H 13,C 2) 1.1115 0.000044 -0.0003 1.1112
16. B(H 14,C 3) 1.1104 -0.000010 -0.0001 1.1103
17. B(H 15,C 3) 1.1130 -0.000112 0.0003 1.1132
18. B(H 16,C 4) 1.1101 0.000163 -0.0001 1.1100
19. B(H 17,C 4) 1.1113 -0.000276 0.0005 1.1118
20. B(H 18,C 5) 1.1107 -0.000003 -0.0000 1.1107
21. B(H 19,C 5) 1.1105 -0.000056 0.0000 1.1105
22. B(H 20,C 6) 1.1104 -0.000298 0.0004 1.1109
23. B(H 21,C 6) 1.1103 0.000017 -0.0002 1.1101
24. B(H 22,C 7) 1.1124 -0.000050 -0.0001 1.1122
25. B(H 23,C 8) 1.1158 0.000004 -0.0002 1.1156
26. B(H 24,C 8) 1.1109 0.000069 -0.0003 1.1106
27. B(H 25,C 9) 1.1026 -0.000085 0.0002 1.1029
28. A(C 1,C 0,H 10) 116.89 0.000314 -0.03 116.85
29. A(C 9,C 0,H 10) 119.72 -0.000153 0.02 119.74
30. A(C 1,C 0,C 9) 123.38 -0.000160 0.01 123.40
31. A(H 11,C 1,H 12) 103.94 0.000128 -0.14 103.80
32. A(C 2,C 1,H 12) 109.01 -0.000172 0.09 109.11
33. A(C 2,C 1,H 11) 109.94 0.000070 0.17 110.10
34. A(C 0,C 1,H 11) 108.55 0.000070 -0.13 108.41
35. A(C 0,C 1,C 2) 116.54 -0.000114 0.10 116.64
36. A(C 0,C 1,H 12) 108.11 0.000046 -0.11 107.99
37. A(C 7,C 2,H 13) 106.19 0.000160 -0.03 106.16
38. A(C 1,C 2,H 13) 107.71 0.000100 0.04 107.75
39. A(C 3,C 2,H 13) 107.55 -0.000258 -0.04 107.51
40. A(C 1,C 2,C 7) 114.75 0.000336 -0.23 114.52
41. A(C 1,C 2,C 3) 110.08 -0.000292 0.11 110.19
42. A(C 3,C 2,C 7) 110.22 -0.000062 0.16 110.38
43. A(H 14,C 3,H 15) 105.40 -0.000185 0.18 105.57
44. A(C 4,C 3,H 15) 108.31 0.000197 -0.00 108.31
45. A(C 2,C 3,H 14) 110.19 0.000298 -0.10 110.09
46. A(C 2,C 3,C 4) 112.40 -0.000220 -0.00 112.40
47. A(C 4,C 3,H 14) 111.34 -0.000171 -0.07 111.27
48. A(C 2,C 3,H 15) 108.91 0.000087 0.00 108.91
49. A(C 5,C 4,H 16) 110.33 -0.000333 -0.03 110.29
50. A(C 3,C 4,H 16) 110.57 -0.000083 0.12 110.70
51. A(C 3,C 4,C 5) 110.55 0.000358 0.02 110.57
52. A(H 16,C 4,H 17) 105.56 -0.000168 0.04 105.60
53. A(C 5,C 4,H 17) 110.41 0.000285 -0.01 110.40
54. A(C 3,C 4,H 17) 109.31 -0.000080 -0.14 109.17
55. A(C 4,C 5,C 6) 111.70 -0.000346 0.22 111.93
56. A(H 18,C 5,H 19) 106.10 0.000104 0.05 106.15
57. A(C 6,C 5,H 19) 109.45 -0.000413 -0.08 109.37
58. A(C 4,C 5,H 19) 110.25 0.000460 -0.34 109.91
59. A(C 6,C 5,H 18) 109.87 0.000315 0.15 110.01
60. A(C 4,C 5,H 18) 109.31 -0.000093 0.00 109.31
61. A(H 20,C 6,H 21) 105.85 0.000006 0.12 105.97
62. A(C 5,C 6,H 21) 110.26 0.000001 0.10 110.36
63. A(C 7,C 6,H 20) 109.10 -0.000034 -0.02 109.08
64. A(C 5,C 6,H 20) 110.89 0.000258 -0.29 110.60
65. A(C 7,C 6,H 21) 110.39 -0.000034 -0.09 110.30
66. A(C 5,C 6,C 7) 110.26 -0.000188 0.17 110.43
67. A(C 8,C 7,H 22) 106.50 -0.000015 -0.07 106.44
68. A(C 6,C 7,H 22) 106.32 -0.000116 -0.05 106.27
69. A(C 2,C 7,H 22) 107.01 0.000065 0.25 107.26
70. A(C 6,C 7,C 8) 113.81 -0.000011 -0.05 113.76
71. A(C 2,C 7,C 8) 112.64 -0.000150 -0.11 112.53
72. A(C 2,C 7,C 6) 110.06 0.000223 0.06 110.12
73. A(H 23,C 8,H 24) 105.24 -0.000018 0.11 105.34
74. A(C 7,C 8,C 9) 112.47 -0.000171 -0.04 112.43
75. A(C 9,C 8,H 24) 110.67 -0.000161 -0.03 110.64
76. A(C 7,C 8,H 24) 109.73 0.000181 0.09 109.82
77. A(C 9,C 8,H 23) 109.25 0.000043 -0.02 109.22
78. A(C 7,C 8,H 23) 109.23 0.000141 -0.10 109.13
79. A(C 0,C 9,C 8) 121.17 0.000076 -0.08 121.09
80. A(C 8,C 9,H 25) 118.90 0.000006 0.13 119.02
81. A(C 0,C 9,H 25) 119.93 -0.000082 -0.05 119.88
82. D(C 2,C 1,C 0,H 10) -167.39 0.000175 -0.75 -168.14
83. D(H 11,C 1,C 0,H 10) -42.67 0.000242 -0.56 -43.23
84. D(H 11,C 1,C 0,C 9) 138.58 0.000192 -0.67 137.91
85. D(C 2,C 1,C 0,C 9) 13.86 0.000125 -0.86 13.00
86. D(H 12,C 1,C 0,C 9) -109.27 0.000398 -0.96 -110.22
87. D(C 7,C 2,C 1,H 12) 129.77 -0.000236 1.56 131.34
88. D(C 3,C 2,C 1,C 0) 132.13 -0.000138 1.71 133.84
89. D(C 3,C 2,C 1,H 11) 8.12 -0.000204 1.68 9.80
90. D(C 7,C 2,C 1,H 11) -116.89 -0.000140 1.54 -115.36
91. D(C 3,C 2,C 1,H 12) -105.22 -0.000300 1.70 -103.51
92. D(C 7,C 2,C 1,C 0) 7.12 -0.000074 1.57 8.69
93. D(H 14,C 3,C 2,C 1) 79.36 -0.000167 1.95 81.31
94. D(C 4,C 3,C 2,C 7) -28.25 -0.000152 1.69 -26.55
95. D(C 4,C 3,C 2,C 1) -155.81 -0.000325 1.79 -154.02
96. D(C 4,C 3,C 2,H 13) 87.10 -0.000138 1.71 88.81
97. D(H 14,C 3,C 2,H 13) -37.72 0.000020 1.87 -35.85
98. D(H 14,C 3,C 2,C 7) -153.07 0.000007 1.85 -151.22
99. D(H 16,C 4,C 3,H 14) -49.13 0.000157 -0.03 -49.16
100. D(C 5,C 4,C 3,H 15) -56.17 0.000190 0.09 -56.08
101. D(H 16,C 4,C 3,C 2) -173.32 0.000060 0.15 -173.17
102. D(C 5,C 4,C 3,H 14) -171.61 0.000392 -0.08 -171.69
103. D(C 5,C 4,C 3,C 2) 64.20 0.000294 0.09 64.30
104. D(H 16,C 4,C 3,H 15) 66.31 -0.000044 0.15 66.46
105. D(H 18,C 5,C 4,H 17) -31.86 0.000258 -2.44 -34.30
106. D(H 18,C 5,C 4,H 16) 84.44 0.000023 -2.41 82.03
107. D(H 18,C 5,C 4,C 3) -152.94 -0.000066 -2.26 -155.20
108. D(C 6,C 5,C 4,H 17) 89.95 0.000363 -2.12 87.83
109. D(C 6,C 5,C 4,H 16) -153.75 0.000129 -2.09 -155.84
110. D(C 6,C 5,C 4,C 3) -31.13 0.000039 -1.94 -33.07
111. D(C 7,C 6,C 5,H 18) 89.90 -0.000229 2.20 92.09
112. D(C 7,C 6,C 5,C 4) -31.59 -0.000097 1.95 -29.64
113. D(H 20,C 6,C 5,H 19) -33.03 -0.000159 2.19 -30.84
114. D(H 20,C 6,C 5,H 18) -149.15 -0.000227 2.09 -147.06
115. D(H 20,C 6,C 5,C 4) 89.36 -0.000095 1.85 91.21
116. D(C 7,C 6,C 5,H 19) -153.98 -0.000161 2.29 -151.68
117. D(C 8,C 7,C 6,H 20) 73.22 -0.000024 -0.02 73.20
118. D(C 8,C 7,C 6,C 5) -164.77 0.000155 -0.28 -165.05
119. D(C 2,C 7,C 6,H 21) -170.22 0.000035 0.05 -170.17
120. D(C 2,C 7,C 6,H 20) -54.30 0.000003 0.13 -54.16
121. D(C 2,C 7,C 6,C 5) 67.72 0.000181 -0.13 67.59
122. D(C 8,C 7,C 2,H 13) 80.58 0.000283 -1.53 79.06
123. D(C 8,C 7,C 2,C 3) -163.21 0.000036 -1.51 -164.73
124. D(C 8,C 7,C 2,C 1) -38.27 -0.000148 -1.40 -39.67
125. D(C 6,C 7,C 2,H 13) -151.25 0.000331 -1.65 -152.90
126. D(C 6,C 7,C 2,C 3) -35.05 0.000084 -1.64 -36.68
127. D(C 8,C 7,C 6,H 21) -42.70 0.000008 -0.10 -42.80
128. D(C 6,C 7,C 2,C 1) 89.90 -0.000100 -1.52 88.37
129. D(H 23,C 8,C 7,H 22) 46.02 0.000078 0.86 46.88
130. D(H 23,C 8,C 7,C 6) 162.83 -0.000079 0.73 163.56
131. D(H 23,C 8,C 7,C 2) -70.99 0.000090 0.66 -70.33
132. D(C 9,C 8,C 7,H 22) 167.49 0.000118 0.73 168.22
133. D(C 9,C 8,C 7,C 6) -75.70 -0.000039 0.60 -75.09
134. D(C 9,C 8,C 7,C 2) 50.48 0.000130 0.53 51.01
135. D(H 25,C 9,C 8,H 23) -90.35 -0.000182 0.01 -90.35
136. D(H 25,C 9,C 8,C 7) 148.19 -0.000278 0.17 148.36
137. D(C 0,C 9,C 8,H 24) -155.05 -0.000198 0.21 -154.84
138. D(C 0,C 9,C 8,H 23) 89.53 -0.000110 0.12 89.65
139. D(C 0,C 9,C 8,C 7) -31.92 -0.000206 0.28 -31.64
140. D(H 25,C 9,C 0,H 10) 0.15 0.000052 -0.07 0.08
141. D(H 25,C 9,C 0,C 1) 178.86 0.000109 0.04 178.90
142. D(C 8,C 9,C 0,H 10) -179.74 -0.000021 -0.18 -179.92
143. D(C 8,C 9,C 0,C 1) -1.03 0.000036 -0.07 -1.09
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.618 %)
Internal coordinates : 0.000 s ( 0.733 %)
B/P matrices and projection : 0.002 s (47.964 %)
Hessian update/contruction : 0.000 s ( 8.512 %)
Making the step : 0.001 s (26.694 %)
Converting the step to Cartesian: 0.000 s ( 3.590 %)
Storing new data : 0.000 s ( 0.869 %)
Checking convergence : 0.000 s ( 1.042 %)
Final printing : 0.001 s ( 9.979 %)
Total time : 0.005 s
Time for energy+gradient : 6.838 s
Time for complete geometry iter : 7.429 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.404393 0.680642 -0.560553
C -1.239047 1.569827 -0.222035
C -0.052957 0.905586 0.540042
C 1.301385 1.313718 -0.108205
C 2.396510 0.272315 0.132498
C 2.034336 -1.062504 -0.557461
C 0.505225 -1.307814 -0.565348
C -0.148716 -0.642911 0.659305
C -1.583275 -1.124939 0.936307
C -2.579934 -0.545329 -0.031902
H -3.150086 1.083826 -1.267612
H -0.874100 2.043379 -1.160595
H -1.622627 2.427960 0.376901
H -0.057479 1.297107 1.579995
H 1.611888 2.316703 0.252847
H 1.157467 1.422751 -1.206704
H 3.377241 0.642105 -0.232931
H 2.523081 0.121245 1.226691
H 2.551408 -1.897571 -0.038843
H 2.413677 -1.064892 -1.601178
H 0.048179 -0.896205 -1.490410
H 0.287348 -2.396229 -0.575644
H 0.460201 -0.944467 1.539834
H -1.870833 -0.838536 1.975503
H -1.618465 -2.234800 0.917157
H -3.466036 -1.140969 -0.308167
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.543645 1.286226 -1.059291
1 C 6.0000 0 12.011 -2.341460 2.966542 -0.419586
2 C 6.0000 0 12.011 -0.100075 1.711310 1.020532
3 C 6.0000 0 12.011 2.459262 2.482567 -0.204479
4 C 6.0000 0 12.011 4.528748 0.514601 0.250386
5 C 6.0000 0 12.011 3.844338 -2.007841 -1.053449
6 C 6.0000 0 12.011 0.954737 -2.471411 -1.068353
7 C 6.0000 0 12.011 -0.281033 -1.214926 1.245906
8 C 6.0000 0 12.011 -2.991957 -2.125827 1.769364
9 C 6.0000 0 12.011 -4.875369 -1.030522 -0.060287
10 H 1.0000 0 1.008 -5.952800 2.048135 -2.395440
11 H 1.0000 0 1.008 -1.651809 3.861428 -2.193208
12 H 1.0000 0 1.008 -3.066320 4.588179 0.712240
13 H 1.0000 0 1.008 -0.108620 2.451178 2.985758
14 H 1.0000 0 1.008 3.046026 4.377934 0.477812
15 H 1.0000 0 1.008 2.187296 2.688610 -2.280341
16 H 1.0000 0 1.008 6.382061 1.213402 -0.440177
17 H 1.0000 0 1.008 4.767933 0.229121 2.318111
18 H 1.0000 0 1.008 4.821463 -3.585889 -0.073403
19 H 1.0000 0 1.008 4.561188 -2.012354 -3.025789
20 H 1.0000 0 1.008 0.091044 -1.693582 -2.816466
21 H 1.0000 0 1.008 0.543009 -4.528216 -1.087810
22 H 1.0000 0 1.008 0.869654 -1.784783 2.909864
23 H 1.0000 0 1.008 -3.535362 -1.584603 3.733159
24 H 1.0000 0 1.008 -3.058455 -4.223161 1.733176
25 H 1.0000 0 1.008 -6.549859 -2.156118 -0.582351
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504418741812 0.00000000 0.00000000
C 2 1 0 1.558456340599 116.59306961 0.00000000
C 3 2 1 1.555969602970 110.29929145 133.77572245
C 4 3 2 1.530279903339 112.26353371 205.99260313
C 5 4 3 1.545624666739 110.47565388 64.22198609
C 6 5 4 1.548683144246 111.74211435 326.92591618
C 7 6 5 1.539321887820 110.30295450 330.36032819
C 8 7 6 1.538519082439 113.83015267 194.87505940
C 1 2 3 1.346584478517 123.41843981 12.96453980
H 1 2 3 1.103878933426 116.84120312 191.84482829
H 2 1 3 1.112804524245 108.40762220 124.91042368
H 2 1 3 1.114563053903 108.02287647 236.78411011
H 3 2 1 1.111220678703 107.72001011 250.84940618
H 4 3 2 1.110292129972 110.17506765 81.32245759
H 4 3 2 1.113238718425 108.92118990 325.95578528
H 5 4 3 1.110007624213 110.71953771 186.77932077
H 5 4 3 1.111800609440 109.19249930 302.61774408
H 6 5 4 1.110704894007 109.37648999 204.81041094
H 6 5 4 1.110518062512 109.95968134 88.61224788
H 7 6 5 1.110879075684 110.59609399 91.17527488
H 7 6 5 1.110055351765 110.43557704 208.13292234
H 8 7 6 1.112225897085 106.26926173 311.69437956
H 9 8 7 1.115636092883 109.12393069 163.59795898
H 9 8 7 1.110583917955 109.84899914 48.59009478
H 10 1 2 1.102853043525 119.87506969 178.92440842
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842939412764 0.00000000 0.00000000
C 2 1 0 2.945055675405 116.59306961 0.00000000
C 3 2 1 2.940356422319 110.29929145 133.77572245
C 4 3 2 2.891809925554 112.26353371 205.99260313
C 5 4 3 2.920807325970 110.47565388 64.22198609
C 6 5 4 2.926587010845 111.74211435 326.92591618
C 7 6 5 2.908896799930 110.30295450 330.36032819
C 8 7 6 2.907379717621 113.83015267 194.87505940
C 1 2 3 2.544675880587 123.41843981 12.96453980
H 1 2 3 2.086028869181 116.84120312 191.84482829
H 2 1 3 2.102895791412 108.40762220 124.91042368
H 2 1 3 2.106218930863 108.02287647 236.78411011
H 3 2 1 2.099902757098 107.72001011 250.84940618
H 4 3 2 2.098148054296 110.17506765 81.32245759
H 4 3 2 2.103716299500 108.92118990 325.95578528
H 5 4 3 2.097610416327 110.71953771 186.77932077
H 5 4 3 2.100998667368 109.19249930 302.61774408
H 6 5 4 2.098928065279 109.37648999 204.81041094
H 6 5 4 2.098575004921 109.95968134 88.61224788
H 7 6 5 2.099257220946 110.59609399 91.17527488
H 7 6 5 2.097700608329 110.43557704 208.13292234
H 8 7 6 2.101802344546 106.26926173 311.69437956
H 9 8 7 2.108246680667 109.12393069 163.59795898
H 9 8 7 2.098699453672 109.84899914 48.59009478
H 10 1 2 2.084090218223 119.87506969 178.92440842
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5554
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13931
la=0 lb=0: 1859 shell pairs
la=1 lb=0: 2097 shell pairs
la=1 lb=1: 617 shell pairs
la=2 lb=0: 589 shell pairs
la=2 lb=1: 339 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.72
MB left = 4085.28
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.614735829760 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.321e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.008 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110231
Total number of batches ... 1737
Average number of points per batch ... 63
Average number of grid points per atom ... 4240
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8620251520942475 0.00e+00 4.16e-04 2.94e-03 1.10e-02 0.700 0.4
2 -389.8623469984090661 -3.22e-04 3.70e-04 2.69e-03 8.55e-03 0.700 0.4
***Turning on AO-DIIS***
3 -389.8625938938987474 -2.47e-04 2.85e-04 2.04e-03 6.21e-03 0.700 0.3
4 -389.8627688563753964 -1.75e-04 7.00e-04 4.90e-03 4.41e-03 0.000 0.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8631780862219784 -4.09e-04 2.48e-05 1.26e-04 7.05e-05 0.3
*** Restarting incremental Fock matrix formation ***
6 -389.8631782425551364 -1.56e-07 1.89e-05 9.28e-05 2.06e-05 0.2
7 -389.8631782750302364 -3.25e-08 6.15e-06 5.30e-05 6.57e-06 0.2
8 -389.8631782770828522 -2.05e-09 4.41e-06 2.17e-05 7.27e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86317827668347 Eh -10608.71642 eV
Components:
Nuclear Repulsion : 555.61473582975987 Eh 15119.04560 eV
Electronic Energy : -945.47791410644334 Eh -25727.76202 eV
One Electron Energy: -1626.98686050120432 Eh -44272.56325 eV
Two Electron Energy: 681.50894639476098 Eh 18544.80123 eV
Virial components:
Potential Energy : -774.83111720677402 Eh -21084.22660 eV
Kinetic Energy : 384.96793893009061 Eh 10475.51018 eV
Virial Ratio : 2.01271596632228
DFT components:
N(Alpha) : 38.000001944162 electrons
N(Beta) : 38.000001944162 electrons
N(Total) : 76.000003888325 electrons
E(X) : -57.065296246707 Eh
E(C) : -2.516656157203 Eh
E(XC) : -59.581952403910 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.0526e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.1660e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.4133e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.0479e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.2723e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7319e-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: 15.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028133485
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.891311761668
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000580069 0.000222946 -0.000201052
2 C : -0.000287498 0.000542119 -0.000093471
3 C : 0.000018526 0.000331963 0.000187195
4 C : 0.000375953 0.000439437 -0.000038790
5 C : 0.000533671 0.000076380 0.000053056
6 C : 0.000446025 -0.000306571 -0.000182552
7 C : 0.000224430 -0.000504527 -0.000237119
8 C : -0.000025314 -0.000240564 0.000241442
9 C : -0.000350388 -0.000373499 0.000321408
10 C : -0.000591575 -0.000168723 -0.000014148
11 H : -0.000116069 0.000046327 -0.000072743
12 H : -0.000075566 0.000152363 -0.000072485
13 H : -0.000082337 0.000150146 0.000003560
14 H : 0.000011212 0.000127484 0.000118915
15 H : 0.000100656 0.000136378 0.000015720
16 H : 0.000106681 0.000110636 -0.000048717
17 H : 0.000127746 0.000031062 -0.000007256
18 H : 0.000144212 0.000021689 0.000037020
19 H : 0.000108117 -0.000089409 -0.000026520
20 H : 0.000099572 -0.000071131 -0.000075756
21 H : 0.000061818 -0.000125229 -0.000114085
22 H : 0.000047303 -0.000170529 -0.000060812
23 H : 0.000015057 -0.000085277 0.000106578
24 H : -0.000092075 -0.000083325 0.000117870
25 H : -0.000085477 -0.000119276 0.000066687
26 H : -0.000134611 -0.000050874 -0.000023944
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 ... 0.0018839428
RMS gradient ... 0.0002133145
MAX gradient ... 0.0005915751
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000191907 0.000495083 -0.000528796
2 C : 0.001346249 -0.000042533 0.000144149
3 C : -0.001774932 -0.000924349 0.000393967
4 C : 0.000514963 0.000290289 -0.000618236
5 C : -0.000693737 -0.000311569 0.000605381
6 C : 0.001290872 -0.000027041 -0.000188649
7 C : -0.000440031 -0.000651344 -0.000909518
8 C : 0.000153228 0.001690513 0.000501026
9 C : 0.000607543 -0.000523357 0.000933016
10 C : -0.000601006 -0.000312718 0.000120718
11 H : -0.000030400 -0.000280111 -0.000243266
12 H : -0.000450315 0.000373433 0.000259159
13 H : -0.000291348 -0.000236849 0.000270170
14 H : 0.000577716 -0.000011668 -0.000170715
15 H : 0.000244864 0.000040111 -0.000222956
16 H : -0.000142353 0.000056374 -0.000043098
17 H : 0.000174944 -0.000007781 0.000090057
18 H : 0.000143177 0.000200074 0.000010028
19 H : -0.000001996 0.000121513 0.000236824
20 H : -0.000341832 -0.000139337 -0.000079082
21 H : 0.000203563 0.000272206 0.000029223
22 H : -0.000143449 0.000069266 0.000146423
23 H : 0.000079085 -0.000459496 -0.000268753
24 H : 0.000076812 0.000258450 -0.000135331
25 H : -0.000343491 0.000103387 0.000059378
26 H : 0.000033779 -0.000042548 -0.000391118
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0004091215 0.0000738543 0.0001293727
Norm of the Cartesian gradient ... 0.0043481667
RMS gradient ... 0.0004923329
MAX gradient ... 0.0017749320
-------
TIMINGS
-------
Total SCF gradient time .... 1.276 sec
Densities .... 0.003 sec ( 0.2%)
One electron gradient .... 0.067 sec ( 5.2%)
RI-J Coulomb gradient .... 0.260 sec ( 20.4%)
XC gradient .... 0.905 sec ( 70.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.891311762 Eh
Current gradient norm .... 0.004348167 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 .... 0.947798830
Lowest eigenvalues of augmented Hessian:
-0.000294973 0.001706289 0.007426624 0.016157107 0.022602799
Length of the computed step .... 0.336430996
The final length of the internal step .... 0.336430996
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0281337733
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0601319128 RMS(Int)= 0.5259223425
Iter 5: RMS(Cart)= 0.0000000163 RMS(Int)= 0.0000000108
done
Storing new coordinates .... done
The predicted energy change is .... -0.000164180
Previously predicted energy change .... -0.000081281
Actually observed energy change .... -0.000122297
Ratio of predicted to observed change .... 1.504614735
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001222972 0.0000050000 NO
RMS gradient 0.0002246989 0.0001000000 NO
MAX gradient 0.0008328637 0.0003000000 NO
RMS step 0.0281337733 0.0020000000 NO
MAX step 0.0718895758 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0034 Max(Angles) 0.59
Max(Dihed) 4.12 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5044 0.000358 0.0014 1.5058
2. B(C 2,C 1) 1.5585 -0.000288 0.0001 1.5585
3. B(C 3,C 2) 1.5560 0.000833 0.0034 1.5594
4. B(C 4,C 3) 1.5303 0.000128 0.0013 1.5316
5. B(C 5,C 4) 1.5456 0.000090 0.0001 1.5457
6. B(C 6,C 5) 1.5487 0.000567 0.0013 1.5500
7. B(C 7,C 2) 1.5560 -0.000589 -0.0010 1.5550
8. B(C 7,C 6) 1.5393 0.000543 0.0002 1.5395
9. B(C 8,C 7) 1.5385 0.000242 0.0029 1.5414
10. B(C 9,C 8) 1.5056 0.000642 0.0007 1.5063
11. B(C 9,C 0) 1.3466 0.000348 0.0013 1.3478
12. B(H 10,C 0) 1.1039 0.000074 0.0003 1.1042
13. B(H 11,C 1) 1.1128 -0.000210 0.0005 1.1133
14. B(H 12,C 1) 1.1146 0.000066 0.0001 1.1147
15. B(H 13,C 2) 1.1112 -0.000164 -0.0001 1.1111
16. B(H 14,C 3) 1.1103 0.000034 -0.0002 1.1100
17. B(H 15,C 3) 1.1132 0.000062 0.0002 1.1135
18. B(H 16,C 4) 1.1100 0.000121 -0.0003 1.1097
19. B(H 17,C 4) 1.1118 0.000001 0.0006 1.1124
20. B(H 18,C 5) 1.1107 0.000017 0.0000 1.1107
21. B(H 19,C 5) 1.1105 -0.000040 0.0001 1.1106
22. B(H 20,C 6) 1.1109 -0.000003 0.0006 1.1115
23. B(H 21,C 6) 1.1101 -0.000042 -0.0003 1.1098
24. B(H 22,C 7) 1.1122 -0.000046 -0.0004 1.1119
25. B(H 23,C 8) 1.1156 -0.000083 -0.0002 1.1154
26. B(H 24,C 8) 1.1106 -0.000091 -0.0003 1.1103
27. B(H 25,C 9) 1.1029 0.000094 0.0003 1.1032
28. A(C 1,C 0,H 10) 116.84 0.000369 -0.20 116.64
29. A(C 9,C 0,H 10) 119.73 -0.000115 0.02 119.75
30. A(C 1,C 0,C 9) 123.42 -0.000255 0.18 123.59
31. A(H 11,C 1,H 12) 103.80 0.000003 -0.28 103.52
32. A(C 2,C 1,H 12) 109.11 0.000034 0.19 109.30
33. A(C 2,C 1,H 11) 110.13 0.000203 0.22 110.35
34. A(C 0,C 1,H 11) 108.41 -0.000157 -0.25 108.16
35. A(C 0,C 1,C 2) 116.59 0.000084 0.15 116.75
36. A(C 0,C 1,H 12) 108.02 -0.000183 -0.09 107.93
37. A(C 7,C 2,H 13) 106.18 0.000155 -0.05 106.13
38. A(C 1,C 2,H 13) 107.72 0.000125 -0.09 107.63
39. A(C 3,C 2,H 13) 107.52 -0.000360 0.08 107.60
40. A(C 1,C 2,C 7) 114.51 0.000290 -0.42 114.09
41. A(C 1,C 2,C 3) 110.30 -0.000200 0.26 110.56
42. A(C 3,C 2,C 7) 110.28 -0.000035 0.23 110.50
43. A(H 14,C 3,H 15) 105.58 -0.000100 0.33 105.91
44. A(C 4,C 3,H 15) 108.32 0.000264 -0.05 108.28
45. A(C 2,C 3,H 14) 110.18 0.000288 -0.17 110.01
46. A(C 2,C 3,C 4) 112.26 -0.000356 0.02 112.29
47. A(C 4,C 3,H 14) 111.31 -0.000128 -0.08 111.23
48. A(C 2,C 3,H 15) 108.92 0.000054 -0.03 108.90
49. A(C 5,C 4,H 16) 110.35 -0.000231 0.06 110.42
50. A(C 3,C 4,H 16) 110.72 -0.000029 0.14 110.86
51. A(C 3,C 4,C 5) 110.48 0.000292 -0.08 110.40
52. A(H 16,C 4,H 17) 105.59 -0.000150 0.10 105.69
53. A(C 5,C 4,H 17) 110.41 0.000290 -0.08 110.33
54. A(C 3,C 4,H 17) 109.19 -0.000190 -0.17 109.02
55. A(C 4,C 5,C 6) 111.74 -0.000169 0.22 111.96
56. A(H 18,C 5,H 19) 106.15 0.000241 0.00 106.15
57. A(C 6,C 5,H 19) 109.40 -0.000468 0.03 109.43
58. A(C 4,C 5,H 19) 109.96 0.000341 -0.59 109.37
59. A(C 6,C 5,H 18) 110.06 0.000130 0.21 110.27
60. A(C 4,C 5,H 18) 109.38 -0.000051 0.12 109.50
61. A(H 20,C 6,H 21) 105.95 0.000183 0.11 106.06
62. A(C 5,C 6,H 21) 110.44 0.000170 0.21 110.64
63. A(C 7,C 6,H 20) 109.13 0.000148 0.05 109.18
64. A(C 5,C 6,H 20) 110.60 0.000041 -0.46 110.14
65. A(C 7,C 6,H 21) 110.34 -0.000244 -0.12 110.22
66. A(C 5,C 6,C 7) 110.30 -0.000280 0.20 110.50
67. A(C 8,C 7,H 22) 106.44 -0.000051 -0.16 106.28
68. A(C 6,C 7,H 22) 106.27 -0.000264 -0.05 106.22
69. A(C 2,C 7,H 22) 107.27 0.000219 0.30 107.57
70. A(C 6,C 7,C 8) 113.83 -0.000128 -0.01 113.82
71. A(C 2,C 7,C 8) 112.52 -0.000092 -0.02 112.49
72. A(C 2,C 7,C 6) 110.04 0.000311 -0.04 110.00
73. A(H 23,C 8,H 24) 105.33 -0.000024 0.10 105.44
74. A(C 7,C 8,C 9) 112.39 -0.000066 0.14 112.53
75. A(C 9,C 8,H 24) 110.65 -0.000288 -0.05 110.60
76. A(C 7,C 8,H 24) 109.85 0.000309 0.04 109.89
77. A(C 9,C 8,H 23) 109.24 0.000067 -0.09 109.15
78. A(C 7,C 8,H 23) 109.12 0.000006 -0.16 108.96
79. A(C 0,C 9,C 8) 121.11 -0.000131 0.06 121.17
80. A(C 8,C 9,H 25) 119.02 0.000270 0.06 119.08
81. A(C 0,C 9,H 25) 119.88 -0.000139 -0.13 119.75
82. D(C 2,C 1,C 0,H 10) -168.16 0.000208 -2.65 -170.81
83. D(H 11,C 1,C 0,H 10) -43.24 0.000413 -2.45 -45.70
84. D(H 11,C 1,C 0,C 9) 137.87 0.000435 -2.68 135.19
85. D(C 2,C 1,C 0,C 9) 12.96 0.000230 -2.88 10.08
86. D(H 12,C 1,C 0,C 9) -110.25 0.000273 -3.17 -113.42
87. D(C 7,C 2,C 1,H 12) 131.35 -0.000311 3.94 135.29
88. D(C 3,C 2,C 1,C 0) 133.78 -0.000142 3.97 137.75
89. D(C 3,C 2,C 1,H 11) 9.74 -0.000166 4.01 13.75
90. D(C 7,C 2,C 1,H 11) -115.33 -0.000180 3.82 -111.51
91. D(C 3,C 2,C 1,H 12) -103.57 -0.000298 4.12 -99.45
92. D(C 7,C 2,C 1,C 0) 8.70 -0.000156 3.79 12.49
93. D(H 14,C 3,C 2,C 1) 81.32 -0.000108 3.37 84.70
94. D(C 4,C 3,C 2,C 7) -26.55 -0.000117 2.96 -23.60
95. D(C 4,C 3,C 2,C 1) -154.01 -0.000319 3.14 -150.87
96. D(C 4,C 3,C 2,H 13) 88.79 -0.000152 3.05 91.84
97. D(H 14,C 3,C 2,H 13) -35.88 0.000059 3.28 -32.60
98. D(H 14,C 3,C 2,C 7) -151.22 0.000094 3.19 -148.03
99. D(H 16,C 4,C 3,H 14) -49.18 0.000096 -0.83 -50.02
100. D(C 5,C 4,C 3,H 15) -56.09 0.000173 -0.65 -56.73
101. D(H 16,C 4,C 3,C 2) -173.22 0.000082 -0.55 -173.77
102. D(C 5,C 4,C 3,H 14) -171.74 0.000209 -0.96 -172.70
103. D(C 5,C 4,C 3,C 2) 64.22 0.000195 -0.68 63.54
104. D(H 16,C 4,C 3,H 15) 66.47 0.000061 -0.52 65.95
105. D(H 18,C 5,C 4,H 17) -34.30 0.000104 -3.41 -37.71
106. D(H 18,C 5,C 4,H 16) 82.04 -0.000044 -3.30 78.74
107. D(H 18,C 5,C 4,C 3) -155.19 -0.000040 -3.12 -158.31
108. D(C 6,C 5,C 4,H 17) 87.81 0.000121 -2.91 84.90
109. D(C 6,C 5,C 4,H 16) -155.85 -0.000028 -2.80 -158.65
110. D(C 6,C 5,C 4,C 3) -33.07 -0.000024 -2.63 -35.70
111. D(C 7,C 6,C 5,H 18) 92.08 -0.000146 3.48 95.56
112. D(C 7,C 6,C 5,C 4) -29.64 -0.000057 3.04 -26.60
113. D(H 20,C 6,C 5,H 19) -30.83 -0.000025 3.51 -27.32
114. D(H 20,C 6,C 5,H 18) -147.10 -0.000118 3.37 -143.73
115. D(H 20,C 6,C 5,C 4) 91.18 -0.000029 2.93 94.11
116. D(C 7,C 6,C 5,H 19) -151.65 -0.000053 3.62 -148.03
117. D(C 8,C 7,C 6,H 20) 73.19 0.000249 -0.40 72.79
118. D(C 8,C 7,C 6,C 5) -165.12 0.000218 -0.80 -165.92
119. D(C 2,C 7,C 6,H 21) -170.20 0.000048 -0.42 -170.61
120. D(C 2,C 7,C 6,H 20) -54.17 0.000216 -0.33 -54.50
121. D(C 2,C 7,C 6,C 5) 67.52 0.000185 -0.73 66.79
122. D(C 8,C 7,C 2,H 13) 79.04 0.000349 -2.59 76.45
123. D(C 8,C 7,C 2,C 3) -164.77 -0.000008 -2.42 -167.18
124. D(C 8,C 7,C 2,C 1) -39.68 -0.000081 -2.21 -41.89
125. D(C 6,C 7,C 2,H 13) -152.87 0.000357 -2.65 -155.52
126. D(C 6,C 7,C 2,C 3) -36.68 0.000001 -2.47 -39.15
127. D(C 8,C 7,C 6,H 21) -42.84 0.000081 -0.49 -43.33
128. D(C 6,C 7,C 2,C 1) 88.41 -0.000072 -2.26 86.14
129. D(H 23,C 8,C 7,H 22) 46.88 0.000324 -0.07 46.81
130. D(H 23,C 8,C 7,C 6) 163.60 -0.000103 -0.23 163.37
131. D(H 23,C 8,C 7,C 2) -70.34 0.000140 -0.31 -70.65
132. D(C 9,C 8,C 7,H 22) 168.21 0.000370 -0.18 168.04
133. D(C 9,C 8,C 7,C 6) -75.06 -0.000057 -0.34 -75.41
134. D(C 9,C 8,C 7,C 2) 51.00 0.000186 -0.42 50.58
135. D(H 25,C 9,C 8,H 23) -90.35 -0.000215 1.65 -88.70
136. D(H 25,C 9,C 8,C 7) 148.38 -0.000226 1.81 150.19
137. D(C 0,C 9,C 8,H 24) -154.81 -0.000288 1.60 -153.21
138. D(C 0,C 9,C 8,H 23) 89.67 -0.000135 1.55 91.22
139. D(C 0,C 9,C 8,C 7) -31.60 -0.000146 1.71 -29.89
140. D(H 25,C 9,C 0,H 10) 0.07 0.000093 -0.26 -0.18
141. D(H 25,C 9,C 0,C 1) 178.92 0.000075 -0.03 178.90
142. D(C 8,C 9,C 0,H 10) -179.94 0.000012 -0.16 -180.10
143. D(C 8,C 9,C 0,C 1) -1.09 -0.000006 0.07 -1.02
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.620 %)
Internal coordinates : 0.000 s ( 0.641 %)
B/P matrices and projection : 0.002 s (42.903 %)
Hessian update/contruction : 0.000 s ( 8.529 %)
Making the step : 0.001 s (30.911 %)
Converting the step to Cartesian: 0.000 s ( 3.677 %)
Storing new data : 0.000 s ( 0.577 %)
Checking convergence : 0.000 s ( 0.834 %)
Final printing : 0.001 s (11.308 %)
Total time : 0.005 s
Time for energy+gradient : 7.052 s
Time for complete geometry iter : 7.651 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.412053 0.668030 -0.560182
C -1.226254 1.549446 -0.270370
C -0.056248 0.907633 0.534324
C 1.318588 1.326316 -0.070745
C 2.398370 0.262948 0.150429
C 2.026498 -1.044203 -0.586142
C 0.498930 -1.306896 -0.566465
C -0.147030 -0.639526 0.661258
C -1.581197 -1.124792 0.951507
C -2.592198 -0.546326 -0.003822
H -3.167521 1.068200 -1.258953
H -0.853577 1.958438 -1.236444
H -1.593505 2.452356 0.270346
H -0.102437 1.305419 1.570738
H 1.631430 2.308512 0.341104
H 1.198571 1.479432 -1.167091
H 3.389420 0.629607 -0.188364
H 2.504168 0.074939 1.241728
H 2.569297 -1.896472 -0.124979
H 2.377926 -0.986995 -1.638153
H 0.029218 -0.904569 -1.490008
H 0.289515 -2.396715 -0.565148
H 0.467285 -0.940830 1.537659
H -1.856772 -0.838121 1.993632
H -1.615388 -2.234394 0.931363
H -3.495038 -1.131436 -0.247732
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.558120 1.262394 -1.058591
1 C 6.0000 0 12.011 -2.317285 2.928029 -0.510925
2 C 6.0000 0 12.011 -0.106294 1.715178 1.009726
3 C 6.0000 0 12.011 2.491771 2.506374 -0.133689
4 C 6.0000 0 12.011 4.532263 0.496899 0.284270
5 C 6.0000 0 12.011 3.829526 -1.973257 -1.107648
6 C 6.0000 0 12.011 0.942842 -2.469676 -1.070463
7 C 6.0000 0 12.011 -0.277846 -1.208529 1.249596
8 C 6.0000 0 12.011 -2.988029 -2.125549 1.798088
9 C 6.0000 0 12.011 -4.898543 -1.032406 -0.007223
10 H 1.0000 0 1.008 -5.985748 2.018605 -2.379077
11 H 1.0000 0 1.008 -1.613027 3.700912 -2.336541
12 H 1.0000 0 1.008 -3.011288 4.634281 0.510880
13 H 1.0000 0 1.008 -0.193577 2.466884 2.968265
14 H 1.0000 0 1.008 3.082956 4.362456 0.644592
15 H 1.0000 0 1.008 2.264971 2.795722 -2.205483
16 H 1.0000 0 1.008 6.405075 1.189785 -0.355957
17 H 1.0000 0 1.008 4.732192 0.141614 2.346526
18 H 1.0000 0 1.008 4.855267 -3.583813 -0.236175
19 H 1.0000 0 1.008 4.493629 -1.865149 -3.095660
20 H 1.0000 0 1.008 0.055214 -1.709388 -2.815707
21 H 1.0000 0 1.008 0.547105 -4.529136 -1.067975
22 H 1.0000 0 1.008 0.883040 -1.777911 2.905755
23 H 1.0000 0 1.008 -3.508791 -1.583819 3.767418
24 H 1.0000 0 1.008 -3.052640 -4.222394 1.760021
25 H 1.0000 0 1.008 -6.604665 -2.138104 -0.468146
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505657680565 0.00000000 0.00000000
C 2 1 0 1.558322896547 116.71804587 0.00000000
C 3 2 1 1.559352356520 110.54934646 137.74314590
C 4 3 2 1.531535216087 112.28095497 209.13961948
C 5 4 3 1.545790593344 110.40798976 63.53692943
C 6 5 4 1.550115319003 111.98277689 324.30376630
C 7 6 5 1.539464427171 110.49680714 333.40992169
C 8 7 6 1.541610238145 113.83147923 194.09598995
C 1 2 3 1.347830993627 123.58949901 10.07089907
H 1 2 3 1.104150735007 116.64789631 189.17871893
H 2 1 3 1.113311773164 108.15954176 125.11310027
H 2 1 3 1.114671883201 107.94372073 236.50147615
H 3 2 1 1.111089941812 107.63877307 255.01133997
H 4 3 2 1.110044641062 110.00417755 84.69736853
H 4 3 2 1.113473514909 108.90178589 329.04649717
H 5 4 3 1.109684087746 110.86417455 186.22472979
H 5 4 3 1.112417686963 109.03043462 302.17485061
H 6 5 4 1.110704968766 109.47854910 201.69620607
H 6 5 4 1.110631025448 109.37025748 85.77621301
H 7 6 5 1.111498167508 110.15479495 94.11873998
H 7 6 5 1.109757484383 110.63393132 211.06576934
H 8 7 6 1.111866023774 106.21851585 310.68601500
H 9 8 7 1.115412698868 108.95632715 163.36682299
H 9 8 7 1.110311956302 109.86525181 48.31994033
H 10 1 2 1.103162607777 119.73486087 178.88823306
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.845280667702 0.00000000 0.00000000
C 2 1 0 2.944803502692 116.71804587 0.00000000
C 3 2 1 2.946748900107 110.54934646 137.74314590
C 4 3 2 2.894182122860 112.28095497 209.13961948
C 5 4 3 2.921120881811 110.40798976 63.53692943
C 6 5 4 2.929293428911 111.98277689 324.30376630
C 7 6 5 2.909166160268 110.49680714 333.40992169
C 8 7 6 2.913221155342 113.83147923 194.09598995
C 1 2 3 2.547031452767 123.58949901 10.07089907
H 1 2 3 2.086542499731 116.64789631 189.17871893
H 2 1 3 2.103854352950 108.15954176 125.11310027
H 2 1 3 2.106424588432 107.94372073 236.50147615
H 3 2 1 2.099655700179 107.63877307 255.01133997
H 4 3 2 2.097680368035 110.00417755 84.69736853
H 4 3 2 2.104160000552 108.90178589 329.04649717
H 5 4 3 2.096999021010 110.86417455 186.22472979
H 5 4 3 2.102164774891 109.03043462 302.17485061
H 6 5 4 2.098928206553 109.47854910 201.69620607
H 6 5 4 2.098788473932 109.37025748 85.77621301
H 7 6 5 2.100427134945 110.15479495 94.11873998
H 7 6 5 2.097137720553 110.63393132 211.06576934
H 8 7 6 2.101122282546 106.21851585 310.68601500
H 9 8 7 2.107824527158 108.95632715 163.36682299
H 9 8 7 2.098185520630 109.86525181 48.31994033
H 10 1 2 2.084675209882 119.73486087 178.88823306
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5555
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13933
la=0 lb=0: 1860 shell pairs
la=1 lb=0: 2098 shell pairs
la=1 lb=1: 616 shell pairs
la=2 lb=0: 589 shell pairs
la=2 lb=1: 339 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.72
MB left = 4085.28
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.256000878921 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.408e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.014 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 ... 110254
Total number of batches ... 1735
Average number of points per batch ... 63
Average number of grid points per atom ... 4241
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.8 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8599752699548162 0.00e+00 7.22e-04 5.05e-03 1.97e-02 0.700 0.2
2 -389.8609408640212450 -9.66e-04 6.49e-04 4.63e-03 1.53e-02 0.700 0.3
***Turning on AO-DIIS***
3 -389.8616851565309389 -7.44e-04 5.03e-04 3.51e-03 1.11e-02 0.700 0.2
4 -389.8622135568506337 -5.28e-04 1.24e-03 8.45e-03 7.88e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8634503188194458 -1.24e-03 4.67e-05 2.59e-04 1.29e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8634509530821788 -6.34e-07 3.90e-05 2.70e-04 4.58e-05 0.2
7 -389.8634511012934354 -1.48e-07 1.04e-05 7.04e-05 1.47e-05 0.2
8 -389.8634510891200762 1.22e-08 6.98e-06 5.29e-05 3.39e-05 0.3
9 -389.8634511072849591 -1.82e-08 4.59e-06 4.59e-05 1.49e-05 0.2
10 -389.8634511014587360 5.83e-09 3.19e-06 2.86e-05 2.15e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86345111022240 Eh -10608.72384 eV
Components:
Nuclear Repulsion : 555.25600087892110 Eh 15109.28393 eV
Electronic Energy : -945.11945198914350 Eh -25718.00777 eV
One Electron Energy: -1626.27442048119678 Eh -44253.17677 eV
Two Electron Energy: 681.15496849205329 Eh 18535.16900 eV
Virial components:
Potential Energy : -774.80799206717415 Eh -21083.59733 eV
Kinetic Energy : 384.94454095695181 Eh 10474.87349 eV
Virial Ratio : 2.01277823070576
DFT components:
N(Alpha) : 37.999981700720 electrons
N(Beta) : 37.999981700720 electrons
N(Total) : 75.999963401440 electrons
E(X) : -57.060198608595 Eh
E(C) : -2.516194638622 Eh
E(XC) : -59.576393247217 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.8262e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.8620e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.1858e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2878e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.1520e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.9650e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 3 sec
Finished LeanSCF after 3.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028111786
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.891562895772
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000577411 0.000221189 -0.000202742
2 C : -0.000288060 0.000539040 -0.000112825
3 C : 0.000017310 0.000332822 0.000185095
4 C : 0.000375970 0.000441375 -0.000023398
5 C : 0.000534329 0.000072063 0.000059317
6 C : 0.000446690 -0.000304716 -0.000192414
7 C : 0.000222695 -0.000507360 -0.000237905
8 C : -0.000025524 -0.000239346 0.000242866
9 C : -0.000346930 -0.000371301 0.000326054
10 C : -0.000590674 -0.000167131 -0.000005399
11 H : -0.000115822 0.000045688 -0.000071609
12 H : -0.000078402 0.000152153 -0.000079606
13 H : -0.000082030 0.000149858 -0.000002641
14 H : 0.000008924 0.000127683 0.000117393
15 H : 0.000101038 0.000135824 0.000021732
16 H : 0.000106134 0.000113288 -0.000044514
17 H : 0.000127775 0.000030126 -0.000005406
18 H : 0.000144275 0.000020100 0.000037616
19 H : 0.000106907 -0.000088648 -0.000030024
20 H : 0.000100754 -0.000069880 -0.000078695
21 H : 0.000059830 -0.000126117 -0.000114516
22 H : 0.000047050 -0.000170862 -0.000060794
23 H : 0.000015131 -0.000084524 0.000106140
24 H : -0.000091334 -0.000082272 0.000119302
25 H : -0.000084643 -0.000118938 0.000067686
26 H : -0.000133982 -0.000050116 -0.000020713
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 ... 0.0018846505
RMS gradient ... 0.0002133946
MAX gradient ... 0.0005906745
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000561404 0.001219651 -0.001559899
2 C : 0.001713236 0.000212736 0.000655348
3 C : -0.001100177 -0.000660831 0.000442895
4 C : 0.001119760 0.000842058 -0.000889812
5 C : 0.000978168 0.000349641 -0.000306651
6 C : 0.000301645 -0.000616590 -0.000389635
7 C : -0.000382668 -0.001725580 -0.000151341
8 C : 0.001163605 0.002446340 0.001171436
9 C : -0.000232378 -0.001820906 0.001441721
10 C : -0.001275605 -0.001616644 0.000624281
11 H : -0.000042646 -0.000170147 -0.000412011
12 H : -0.000835860 0.000690054 0.000299206
13 H : -0.000660723 -0.000108013 0.000007613
14 H : 0.000593305 -0.000069461 -0.000292456
15 H : 0.000040308 -0.000070900 0.000258373
16 H : -0.000258497 -0.000030992 -0.000273960
17 H : 0.000130899 -0.000065869 0.000291203
18 H : -0.000241374 0.000179249 0.000418275
19 H : -0.000071486 -0.000059228 0.000095989
20 H : -0.000231853 0.000368598 -0.000016829
21 H : 0.000608367 0.000483669 -0.000486401
22 H : -0.000309060 0.000164886 0.000327904
23 H : 0.000048177 -0.000829997 -0.000492544
24 H : 0.000184077 0.000501188 -0.000277066
25 H : -0.000426794 0.000303472 0.000000627
26 H : -0.000251020 0.000083615 -0.000486265
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0004621754 -0.0000689003 0.0000156350
Norm of the Cartesian gradient ... 0.0064865056
RMS gradient ... 0.0007344521
MAX gradient ... 0.0024463397
-------
TIMINGS
-------
Total SCF gradient time .... 1.096 sec
Densities .... 0.007 sec ( 0.6%)
One electron gradient .... 0.076 sec ( 6.9%)
RI-J Coulomb gradient .... 0.248 sec ( 22.6%)
XC gradient .... 0.714 sec ( 65.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.891562896 Eh
Current gradient norm .... 0.006486506 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 .... 0.824582951
Lowest eigenvalues of augmented Hessian:
-0.000624619 0.000927921 0.005673592 0.016140504 0.023691014
Length of the computed step .... 0.686093579
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.000557
iter: 5 x= -0.001142 g= 265.943754 f(x)= 0.000006
The output lambda is .... -0.001142 (7 iterations)
The final length of the internal step .... 0.466666667
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0390246271
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0809355842 RMS(Int)= 0.0389714010
Iter 5: RMS(Cart)= 0.0000001720 RMS(Int)= 0.0000001154
done
Storing new coordinates .... done
The predicted energy change is .... -0.000353951
Previously predicted energy change .... -0.000164180
Actually observed energy change .... -0.000251134
Ratio of predicted to observed change .... 1.529630114
New trust radius .... 0.311111111
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002511341 0.0000050000 NO
RMS gradient 0.0004131435 0.0001000000 NO
MAX gradient 0.0018645512 0.0003000000 NO
RMS step 0.0390246271 0.0020000000 NO
MAX step 0.1109061448 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0025 Max(Angles) 0.65
Max(Dihed) 6.35 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) 1.5057 0.001183 0.0002 1.5059
2. B(C 2,C 1) 1.5583 0.000756 -0.0005 1.5579
3. B(C 3,C 2) 1.5594 0.001542 0.0021 1.5615
4. B(C 4,C 3) 1.5315 0.000540 0.0010 1.5326
5. B(C 5,C 4) 1.5458 0.000884 -0.0002 1.5456
6. B(C 6,C 5) 1.5501 0.000535 0.0007 1.5508
7. B(C 7,C 2) 1.5550 0.000179 -0.0000 1.5550
8. B(C 7,C 6) 1.5395 0.000747 -0.0007 1.5387
9. B(C 8,C 7) 1.5416 0.001865 0.0025 1.5441
10. B(C 9,C 8) 1.5065 0.001281 -0.0003 1.5061
11. B(C 9,C 0) 1.3478 0.001757 0.0008 1.3486
12. B(H 10,C 0) 1.1042 0.000227 0.0002 1.1044
13. B(H 11,C 1) 1.1133 -0.000290 0.0010 1.1143
14. B(H 12,C 1) 1.1147 0.000137 -0.0000 1.1147
15. B(H 13,C 2) 1.1111 -0.000320 0.0001 1.1112
16. B(H 14,C 3) 1.1100 0.000046 -0.0003 1.1098
17. B(H 15,C 3) 1.1135 0.000289 0.0000 1.1135
18. B(H 16,C 4) 1.1097 0.000006 -0.0005 1.1092
19. B(H 17,C 4) 1.1124 0.000357 0.0005 1.1129
20. B(H 18,C 5) 1.1107 0.000047 -0.0000 1.1107
21. B(H 19,C 5) 1.1106 -0.000035 0.0003 1.1109
22. B(H 20,C 6) 1.1115 0.000327 0.0007 1.1122
23. B(H 21,C 6) 1.1098 -0.000105 -0.0002 1.1096
24. B(H 22,C 7) 1.1119 -0.000138 -0.0003 1.1116
25. B(H 23,C 8) 1.1154 -0.000179 -0.0001 1.1153
26. B(H 24,C 8) 1.1103 -0.000287 0.0000 1.1103
27. B(H 25,C 9) 1.1032 0.000269 0.0003 1.1034
28. A(C 1,C 0,H 10) 116.65 0.000252 -0.33 116.32
29. A(C 9,C 0,H 10) 119.76 -0.000002 0.03 119.78
30. A(C 1,C 0,C 9) 123.59 -0.000252 0.30 123.89
31. A(H 11,C 1,H 12) 103.51 -0.000234 -0.29 103.22
32. A(C 2,C 1,H 12) 109.30 0.000424 0.19 109.49
33. A(C 2,C 1,H 11) 110.37 0.000356 0.11 110.48
34. A(C 0,C 1,H 11) 108.16 -0.000491 -0.24 107.92
35. A(C 0,C 1,C 2) 116.72 0.000422 0.14 116.86
36. A(C 0,C 1,H 12) 107.94 -0.000577 0.04 107.99
37. A(C 7,C 2,H 13) 106.12 0.000112 -0.11 106.01
38. A(C 1,C 2,H 13) 107.64 0.000072 -0.18 107.46
39. A(C 3,C 2,H 13) 107.61 -0.000344 0.31 107.92
40. A(C 1,C 2,C 7) 114.09 0.000057 -0.52 113.57
41. A(C 1,C 2,C 3) 110.55 0.000019 0.21 110.76
42. A(C 3,C 2,C 7) 110.50 0.000059 0.30 110.81
43. A(H 14,C 3,H 15) 105.90 0.000134 0.31 106.21
44. A(C 4,C 3,H 15) 108.28 0.000263 -0.16 108.12
45. A(C 2,C 3,H 14) 110.00 0.000106 -0.23 109.77
46. A(C 2,C 3,C 4) 112.28 -0.000325 0.22 112.50
47. A(C 4,C 3,H 14) 111.23 -0.000056 -0.06 111.17
48. A(C 2,C 3,H 15) 108.90 -0.000093 -0.06 108.84
49. A(C 5,C 4,H 16) 110.41 0.000078 0.07 110.48
50. A(C 3,C 4,H 16) 110.86 0.000126 0.06 110.92
51. A(C 3,C 4,C 5) 110.41 0.000042 -0.08 110.33
52. A(H 16,C 4,H 17) 105.69 -0.000071 0.15 105.84
53. A(C 5,C 4,H 17) 110.33 0.000157 -0.13 110.20
54. A(C 3,C 4,H 17) 109.03 -0.000341 -0.09 108.94
55. A(C 4,C 5,C 6) 111.98 0.000245 0.35 112.33
56. A(H 18,C 5,H 19) 106.15 0.000353 -0.12 106.03
57. A(C 6,C 5,H 19) 109.43 -0.000258 0.15 109.58
58. A(C 4,C 5,H 19) 109.37 -0.000158 -0.65 108.72
59. A(C 6,C 5,H 18) 110.26 -0.000197 0.14 110.40
60. A(C 4,C 5,H 18) 109.48 0.000018 0.10 109.58
61. A(H 20,C 6,H 21) 106.06 0.000385 0.02 106.09
62. A(C 5,C 6,H 21) 110.63 0.000459 0.10 110.73
63. A(C 7,C 6,H 20) 109.17 0.000414 0.01 109.18
64. A(C 5,C 6,H 20) 110.15 -0.000469 -0.33 109.82
65. A(C 7,C 6,H 21) 110.22 -0.000513 -0.09 110.13
66. A(C 5,C 6,C 7) 110.50 -0.000254 0.27 110.76
67. A(C 8,C 7,H 22) 106.28 -0.000162 -0.19 106.09
68. A(C 6,C 7,H 22) 106.22 -0.000398 0.08 106.29
69. A(C 2,C 7,H 22) 107.56 0.000458 0.14 107.70
70. A(C 6,C 7,C 8) 113.83 -0.000234 0.05 113.88
71. A(C 2,C 7,C 8) 112.51 0.000042 0.09 112.60
72. A(C 2,C 7,C 6) 109.98 0.000290 -0.15 109.83
73. A(H 23,C 8,H 24) 105.44 0.000063 0.03 105.47
74. A(C 7,C 8,C 9) 112.59 0.000142 0.45 113.03
75. A(C 9,C 8,H 24) 110.58 -0.000418 -0.06 110.52
76. A(C 7,C 8,H 24) 109.87 0.000412 -0.16 109.70
77. A(C 9,C 8,H 23) 109.15 0.000063 -0.15 109.00
78. A(C 7,C 8,H 23) 108.96 -0.000270 -0.15 108.81
79. A(C 0,C 9,C 8) 121.20 -0.000413 0.28 121.48
80. A(C 8,C 9,H 25) 119.06 0.000661 -0.12 118.94
81. A(C 0,C 9,H 25) 119.73 -0.000247 -0.16 119.58
82. D(C 2,C 1,C 0,H 10) -170.82 0.000241 -4.55 -175.37
83. D(H 11,C 1,C 0,H 10) -45.71 0.000625 -4.50 -50.21
84. D(H 11,C 1,C 0,C 9) 135.18 0.000781 -4.84 130.34
85. D(C 2,C 1,C 0,C 9) 10.07 0.000398 -4.89 5.18
86. D(H 12,C 1,C 0,C 9) -113.43 0.000001 -5.28 -118.70
87. D(C 7,C 2,C 1,H 12) 135.28 -0.000451 6.18 141.46
88. D(C 3,C 2,C 1,C 0) 137.74 -0.000200 6.04 143.79
89. D(C 3,C 2,C 1,H 11) 13.75 -0.000165 6.16 19.92
90. D(C 7,C 2,C 1,H 11) -111.51 -0.000304 5.99 -105.52
91. D(C 3,C 2,C 1,H 12) -99.46 -0.000312 6.35 -93.10
92. D(C 7,C 2,C 1,C 0) 12.48 -0.000339 5.87 18.35
93. D(H 14,C 3,C 2,C 1) 84.70 -0.000032 4.15 88.84
94. D(C 4,C 3,C 2,C 7) -23.59 -0.000126 3.76 -19.83
95. D(C 4,C 3,C 2,C 1) -150.86 -0.000260 4.04 -146.82
96. D(C 4,C 3,C 2,H 13) 91.85 -0.000156 3.95 95.80
97. D(H 14,C 3,C 2,H 13) -32.59 0.000072 4.06 -28.53
98. D(H 14,C 3,C 2,C 7) -148.04 0.000102 3.87 -144.17
99. D(H 16,C 4,C 3,H 14) -50.01 -0.000066 -1.35 -51.37
100. D(C 5,C 4,C 3,H 15) -56.73 0.000006 -1.19 -57.92
101. D(H 16,C 4,C 3,C 2) -173.78 0.000078 -1.15 -174.92
102. D(C 5,C 4,C 3,H 14) -172.70 -0.000280 -1.43 -174.13
103. D(C 5,C 4,C 3,C 2) 63.54 -0.000137 -1.23 62.31
104. D(H 16,C 4,C 3,H 15) 65.96 0.000221 -1.11 64.85
105. D(H 18,C 5,C 4,H 17) -37.72 -0.000175 -3.53 -41.24
106. D(H 18,C 5,C 4,H 16) 78.74 -0.000121 -3.38 75.37
107. D(H 18,C 5,C 4,C 3) -158.30 0.000121 -3.31 -161.61
108. D(C 6,C 5,C 4,H 17) 84.89 -0.000247 -3.04 81.86
109. D(C 6,C 5,C 4,H 16) -158.65 -0.000193 -2.89 -161.53
110. D(C 6,C 5,C 4,C 3) -35.70 0.000049 -2.82 -38.51
111. D(C 7,C 6,C 5,H 18) 95.57 0.000010 3.98 99.55
112. D(C 7,C 6,C 5,C 4) -26.59 -0.000043 3.51 -23.08
113. D(H 20,C 6,C 5,H 19) -27.32 0.000219 3.97 -23.35
114. D(H 20,C 6,C 5,H 18) -143.72 0.000056 3.95 -139.77
115. D(H 20,C 6,C 5,C 4) 94.12 0.000003 3.48 97.60
116. D(C 7,C 6,C 5,H 19) -148.03 0.000172 4.00 -144.03
117. D(C 8,C 7,C 6,H 20) 72.80 0.000563 -0.65 72.16
118. D(C 8,C 7,C 6,C 5) -165.90 0.000089 -0.88 -166.78
119. D(C 2,C 7,C 6,H 21) -170.62 0.000036 -0.67 -171.28
120. D(C 2,C 7,C 6,H 20) -54.50 0.000450 -0.68 -55.18
121. D(C 2,C 7,C 6,C 5) 66.80 -0.000024 -0.92 65.88
122. D(C 8,C 7,C 2,H 13) 76.45 0.000410 -3.48 72.97
123. D(C 8,C 7,C 2,C 3) -167.17 0.000096 -3.02 -170.20
124. D(C 8,C 7,C 2,C 1) -41.89 0.000214 -2.89 -44.78
125. D(C 6,C 7,C 2,H 13) -155.52 0.000365 -3.46 -158.98
126. D(C 6,C 7,C 2,C 3) -39.14 0.000052 -3.00 -42.15
127. D(C 8,C 7,C 6,H 21) -43.32 0.000149 -0.63 -43.95
128. D(C 6,C 7,C 2,C 1) 86.14 0.000170 -2.87 83.27
129. D(H 23,C 8,C 7,H 22) 46.81 0.000622 -1.31 45.50
130. D(H 23,C 8,C 7,C 6) 163.37 -0.000095 -1.32 162.04
131. D(H 23,C 8,C 7,C 2) -70.66 0.000144 -1.41 -72.07
132. D(C 9,C 8,C 7,H 22) 168.04 0.000608 -1.30 166.74
133. D(C 9,C 8,C 7,C 6) -75.40 -0.000110 -1.31 -76.71
134. D(C 9,C 8,C 7,C 2) 50.57 0.000130 -1.39 49.18
135. D(H 25,C 9,C 8,H 23) -88.71 -0.000251 3.32 -85.38
136. D(H 25,C 9,C 8,C 7) 150.17 -0.000046 3.31 153.48
137. D(C 0,C 9,C 8,H 24) -153.22 -0.000305 2.86 -150.37
138. D(C 0,C 9,C 8,H 23) 91.22 -0.000182 2.93 94.15
139. D(C 0,C 9,C 8,C 7) -29.90 0.000023 2.92 -26.98
140. D(H 25,C 9,C 0,H 10) -0.19 0.000130 -0.43 -0.62
141. D(H 25,C 9,C 0,C 1) 178.89 -0.000030 -0.08 178.81
142. D(C 8,C 9,C 0,H 10) 179.88 0.000060 -0.03 179.85
143. D(C 8,C 9,C 0,C 1) -1.04 -0.000099 0.32 -0.72
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.534 %)
Internal coordinates : 0.000 s ( 0.617 %)
B/P matrices and projection : 0.002 s (31.474 %)
Hessian update/contruction : 0.001 s (11.565 %)
Making the step : 0.003 s (42.669 %)
Converting the step to Cartesian: 0.000 s ( 3.782 %)
Storing new data : 0.000 s ( 0.644 %)
Checking convergence : 0.000 s ( 0.959 %)
Final printing : 0.001 s ( 7.756 %)
Total time : 0.007 s
Time for energy+gradient : 7.125 s
Time for complete geometry iter : 7.807 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.425321 0.660506 -0.550166
C -1.206452 1.518828 -0.337540
C -0.061817 0.907968 0.524173
C 1.335796 1.340509 -0.021144
C 2.400437 0.255143 0.173115
C 2.018779 -1.018073 -0.616223
C 0.495341 -1.305103 -0.569103
C -0.146302 -0.638191 0.660116
C -1.578790 -1.128908 0.963319
C -2.611205 -0.538774 0.038518
H -3.198896 1.066330 -1.225860
H -0.822425 1.823824 -1.338164
H -1.537467 2.483185 0.112914
H -0.167249 1.312511 1.553732
H 1.645065 2.295285 0.452520
H 1.248146 1.548557 -1.111525
H 3.400252 0.620381 -0.138842
H 2.486683 0.023368 1.258227
H 2.588866 -1.885802 -0.221634
H 2.341611 -0.893438 -1.671851
H 0.009747 -0.916742 -1.491210
H 0.301016 -2.397443 -0.556162
H 0.472570 -0.935275 1.534376
H -1.836335 -0.859542 2.014523
H -1.610703 -2.238131 0.925475
H -3.541350 -1.100974 -0.152094
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.583192 1.248176 -1.039663
1 C 6.0000 0 12.011 -2.279865 2.870168 -0.637857
2 C 6.0000 0 12.011 -0.116818 1.715812 0.990543
3 C 6.0000 0 12.011 2.524289 2.533195 -0.039956
4 C 6.0000 0 12.011 4.536169 0.482150 0.327140
5 C 6.0000 0 12.011 3.814940 -1.923880 -1.164493
6 C 6.0000 0 12.011 0.936059 -2.466287 -1.075449
7 C 6.0000 0 12.011 -0.276471 -1.206007 1.247438
8 C 6.0000 0 12.011 -2.983481 -2.133327 1.820410
9 C 6.0000 0 12.011 -4.934462 -1.018136 0.072788
10 H 1.0000 0 1.008 -6.045036 2.015072 -2.316540
11 H 1.0000 0 1.008 -1.554157 3.446528 -2.528764
12 H 1.0000 0 1.008 -2.905391 4.692539 0.213376
13 H 1.0000 0 1.008 -0.316054 2.480287 2.936128
14 H 1.0000 0 1.008 3.108722 4.337461 0.855139
15 H 1.0000 0 1.008 2.358654 2.926348 -2.100477
16 H 1.0000 0 1.008 6.425544 1.172351 -0.262374
17 H 1.0000 0 1.008 4.699150 0.044159 2.377704
18 H 1.0000 0 1.008 4.892248 -3.563648 -0.418828
19 H 1.0000 0 1.008 4.425003 -1.688352 -3.159341
20 H 1.0000 0 1.008 0.018419 -1.732392 -2.817979
21 H 1.0000 0 1.008 0.568837 -4.530510 -1.050993
22 H 1.0000 0 1.008 0.893028 -1.767414 2.899551
23 H 1.0000 0 1.008 -3.470171 -1.624299 3.806897
24 H 1.0000 0 1.008 -3.043787 -4.229454 1.748895
25 H 1.0000 0 1.008 -6.692181 -2.080539 -0.287417
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505843899536 0.00000000 0.00000000
C 2 1 0 1.557525804217 116.70656998 0.00000000
C 3 2 1 1.561340735794 110.85220890 143.74233768
C 4 3 2 1.532715324809 112.41613071 213.23471368
C 5 4 3 1.545896640207 110.30529423 62.28926154
C 6 5 4 1.550957759501 112.29735547 321.49531436
C 7 6 5 1.538654180835 110.71214364 336.91580896
C 8 7 6 1.544265845835 113.95096774 193.16653165
C 1 2 3 1.348842448668 123.82882001 5.14576795
H 1 2 3 1.104388316792 116.35324963 184.61517250
H 2 1 3 1.114338573007 107.94860645 125.15841561
H 2 1 3 1.114658293957 108.04876593 236.14149559
H 3 2 1 1.111199295615 107.46343427 261.45141651
H 4 3 2 1.109775810909 109.79917760 88.88850910
H 4 3 2 1.113506738699 108.86306471 333.00697795
H 5 4 3 1.109209500480 110.93370982 185.05852243
H 5 4 3 1.112935461766 108.95794273 301.18709770
H 6 5 4 1.110698793916 109.59237927 198.39540391
H 6 5 4 1.110902745827 108.72630314 82.92248959
H 7 6 5 1.112163221039 109.81967401 97.58526936
H 7 6 5 1.109565500220 110.76749488 214.42816191
H 8 7 6 1.111572606286 106.27912977 309.62789082
H 9 8 7 1.115310470337 108.81499993 162.06571524
H 9 8 7 1.110326680124 109.71978034 47.13583442
H 10 1 2 1.103436011645 119.58934953 178.82013771
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.845632570560 0.00000000 0.00000000
C 2 1 0 2.943297216486 116.70656998 0.00000000
C 3 2 1 2.950506392386 110.85220890 143.74233768
C 4 3 2 2.896412205154 112.41613071 213.23471368
C 5 4 3 2.921321281340 110.30529423 62.28926154
C 6 5 4 2.930885410737 112.29735547 321.49531436
C 7 6 5 2.907635016591 110.71214364 336.91580896
C 8 7 6 2.918239526596 113.95096774 193.16653165
C 1 2 3 2.548942825791 123.82882001 5.14576795
H 1 2 3 2.086991464238 116.35324963 184.61517250
H 2 1 3 2.105794723449 107.94860645 125.15841561
H 2 1 3 2.106398908482 108.04876593 236.14149559
H 3 2 1 2.099862348919 107.46343427 261.45141651
H 4 3 2 2.097172352668 109.79917760 88.88850910
H 4 3 2 2.104222784417 108.86306471 333.00697795
H 5 4 3 2.096102181050 110.93370982 185.05852243
H 5 4 3 2.103143227466 108.95794273 301.18709770
H 6 5 4 2.098916537778 109.59237927 198.39540391
H 6 5 4 2.099301951034 108.72630314 82.92248959
H 7 6 5 2.101683903984 109.81967401 97.58526936
H 7 6 5 2.096774923064 110.76749488 214.42816191
H 8 7 6 2.100567803849 106.27912977 309.62789082
H 9 8 7 2.107631343232 108.81499993 162.06571524
H 9 8 7 2.098213344621 109.71978034 47.13583442
H 10 1 2 2.085191868315 119.58934953 178.82013771
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5555
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13942
la=0 lb=0: 1861 shell pairs
la=1 lb=0: 2097 shell pairs
la=1 lb=1: 617 shell pairs
la=2 lb=0: 588 shell pairs
la=2 lb=1: 339 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.73
MB left = 4085.27
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 554.969845381125 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.487e-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 ... 110294
Total number of batches ... 1738
Average number of points per batch ... 63
Average number of grid points per atom ... 4242
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: 29.3 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: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8574452286069345 0.00e+00 9.55e-04 8.06e-03 2.95e-02 0.700 0.2
2 -389.8592477548266970 -1.80e-03 8.69e-04 7.38e-03 2.28e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8606421583336896 -1.39e-03 6.77e-04 5.60e-03 1.66e-02 0.700 0.2
4 -389.8616334889778727 -9.91e-04 1.67e-03 1.35e-02 1.18e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8639551623659827 -2.32e-03 6.76e-05 4.06e-04 1.95e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8639566259763569 -1.46e-06 5.97e-05 4.42e-04 8.75e-05 0.2
7 -389.8639569961485449 -3.70e-07 1.40e-05 1.10e-04 2.36e-05 0.2
8 -389.8639569696695162 2.65e-08 8.92e-06 8.40e-05 5.88e-05 0.2
9 -389.8639570089953850 -3.93e-08 6.44e-06 5.27e-05 1.86e-05 0.2
10 -389.8639570032429447 5.75e-09 4.22e-06 3.20e-05 2.41e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86395701265212 Eh -10608.73761 eV
Components:
Nuclear Repulsion : 554.96984538112531 Eh 15101.49724 eV
Electronic Energy : -944.83380239377743 Eh -25710.23485 eV
One Electron Energy: -1625.70241754033486 Eh -44237.61178 eV
Two Electron Energy: 680.86861514655743 Eh 18527.37693 eV
Virial components:
Potential Energy : -774.79196949250093 Eh -21083.16134 eV
Kinetic Energy : 384.92801247984880 Eh 10474.42373 eV
Virial Ratio : 2.01282303280815
DFT components:
N(Alpha) : 37.999962405269 electrons
N(Beta) : 37.999962405269 electrons
N(Total) : 75.999924810538 electrons
E(X) : -57.056835649831 Eh
E(C) : -2.515900904773 Eh
E(XC) : -59.572736554604 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.7524e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1983e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.2242e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.9491e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.4052e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.2239e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028093822
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.892050834478
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000573735 0.000221068 -0.000201710
2 C : -0.000287545 0.000533300 -0.000140050
3 C : 0.000014914 0.000332857 0.000181026
4 C : 0.000374933 0.000443547 -0.000003612
5 C : 0.000535507 0.000067855 0.000067258
6 C : 0.000448755 -0.000301982 -0.000202406
7 C : 0.000220960 -0.000510229 -0.000239277
8 C : -0.000026173 -0.000238745 0.000243104
9 C : -0.000343150 -0.000370494 0.000329773
10 C : -0.000590544 -0.000162863 0.000008128
11 H : -0.000115570 0.000045473 -0.000068926
12 H : -0.000082496 0.000150973 -0.000089391
13 H : -0.000081066 0.000149194 -0.000011370
14 H : 0.000005483 0.000127615 0.000114857
15 H : 0.000100939 0.000135473 0.000029520
16 H : 0.000105176 0.000116414 -0.000038661
17 H : 0.000127840 0.000029307 -0.000003161
18 H : 0.000144554 0.000018470 0.000038696
19 H : 0.000105805 -0.000087633 -0.000033832
20 H : 0.000103001 -0.000068545 -0.000081858
21 H : 0.000057613 -0.000127098 -0.000115385
22 H : 0.000046701 -0.000171227 -0.000061007
23 H : 0.000015131 -0.000083753 0.000105483
24 H : -0.000090394 -0.000081675 0.000120880
25 H : -0.000083735 -0.000118926 0.000067708
26 H : -0.000132906 -0.000048376 -0.000015785
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 ... 0.0018851603
RMS gradient ... 0.0002134524
MAX gradient ... 0.0005905440
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000619687 0.001546941 -0.002331474
2 C : 0.001239168 0.000406625 0.001121229
3 C : 0.000517937 -0.000129779 0.000172222
4 C : 0.001518016 0.000986860 -0.000949163
5 C : 0.002819805 0.001195293 -0.001255856
6 C : -0.001294913 -0.001222953 -0.000326751
7 C : -0.000011133 -0.002180430 0.000907137
8 C : 0.001887921 0.002459951 0.001431049
9 C : -0.001345530 -0.002844034 0.001566614
10 C : -0.001712515 -0.002745408 0.001187869
11 H : 0.000053733 0.000103712 -0.000536266
12 H : -0.001184416 0.001242241 0.000237846
13 H : -0.000969770 0.000013549 -0.000321978
14 H : 0.000480059 -0.000203730 -0.000282012
15 H : -0.000402242 -0.000165022 0.000675734
16 H : -0.000264981 -0.000407368 -0.000511833
17 H : -0.000007407 -0.000103900 0.000463118
18 H : -0.000653841 0.000032031 0.000782896
19 H : -0.000091184 -0.000266277 -0.000188123
20 H : 0.000049792 0.000854932 0.000095449
21 H : 0.000902137 0.000730764 -0.000944113
22 H : -0.000434796 0.000224133 0.000385144
23 H : 0.000025022 -0.000951787 -0.000560394
24 H : 0.000302180 0.000735706 -0.000334009
25 H : -0.000302611 0.000448908 -0.000057826
26 H : -0.000500744 0.000239044 -0.000426508
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002181955 0.0003705220 0.0000100154
Norm of the Cartesian gradient ... 0.0092044161
RMS gradient ... 0.0010421949
MAX gradient ... 0.0028440344
-------
TIMINGS
-------
Total SCF gradient time .... 1.498 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.061 sec ( 4.1%)
RI-J Coulomb gradient .... 0.283 sec ( 18.9%)
XC gradient .... 1.113 sec ( 74.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.892050834 Eh
Current gradient norm .... 0.009204416 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.311
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.820390432
Lowest eigenvalues of augmented Hessian:
-0.000767832 0.001013395 0.005664221 0.016141717 0.023691156
Length of the computed step .... 0.696989795
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.000557
iter: 5 x= -0.002332 g= 70.502040 f(x)= 0.003589
The output lambda is .... -0.002334 (8 iterations)
The final length of the internal step .... 0.311111111
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0260164181
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0537718817 RMS(Int)= 0.0259770645
Iter 5: RMS(Cart)= 0.0000000182 RMS(Int)= 0.0000000124
done
Storing new coordinates .... done
The predicted energy change is .... -0.000328261
Previously predicted energy change .... -0.000353951
Actually observed energy change .... -0.000487939
Ratio of predicted to observed change .... 1.378548669
New trust radius .... 0.311111111
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004879387 0.0000050000 NO
RMS gradient 0.0006389951 0.0001000000 NO
MAX gradient 0.0032303364 0.0003000000 NO
RMS step 0.0260164181 0.0020000000 NO
MAX step 0.0754944674 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0015 Max(Angles) 0.30
Max(Dihed) 4.33 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5058 0.001602 -0.0002 1.5056
2. B(C 2,C 1) 1.5575 0.002087 -0.0015 1.5561
3. B(C 3,C 2) 1.5613 0.001784 0.0011 1.5624
4. B(C 4,C 3) 1.5327 0.000775 0.0004 1.5331
5. B(C 5,C 4) 1.5459 0.001444 -0.0007 1.5452
6. B(C 6,C 5) 1.5510 0.000156 0.0007 1.5516
7. B(C 7,C 2) 1.5544 0.000911 -0.0003 1.5541
8. B(C 7,C 6) 1.5387 0.000500 -0.0001 1.5385
9. B(C 8,C 7) 1.5443 0.003230 0.0003 1.5445
10. B(C 9,C 8) 1.5065 0.001531 -0.0006 1.5058
11. B(C 9,C 0) 1.3488 0.002919 -0.0001 1.3487
12. B(H 10,C 0) 1.1044 0.000330 0.0001 1.1044
13. B(H 11,C 1) 1.1143 -0.000282 0.0007 1.1150
14. B(H 12,C 1) 1.1147 0.000170 -0.0000 1.1146
15. B(H 13,C 2) 1.1112 -0.000380 0.0001 1.1113
16. B(H 14,C 3) 1.1098 0.000036 -0.0001 1.1096
17. B(H 15,C 3) 1.1135 0.000442 -0.0001 1.1134
18. B(H 16,C 4) 1.1092 -0.000173 -0.0001 1.1091
19. B(H 17,C 4) 1.1129 0.000710 -0.0000 1.1129
20. B(H 18,C 5) 1.1107 0.000095 -0.0001 1.1106
21. B(H 19,C 5) 1.1109 0.000018 0.0001 1.1110
22. B(H 20,C 6) 1.1122 0.000645 0.0001 1.1123
23. B(H 21,C 6) 1.1096 -0.000141 -0.0001 1.1095
24. B(H 22,C 7) 1.1116 -0.000174 -0.0001 1.1115
25. B(H 23,C 8) 1.1153 -0.000211 -0.0000 1.1153
26. B(H 24,C 8) 1.1103 -0.000436 0.0002 1.1105
27. B(H 25,C 9) 1.1034 0.000375 0.0001 1.1035
28. A(C 1,C 0,H 10) 116.35 -0.000184 -0.16 116.19
29. A(C 9,C 0,H 10) 119.82 0.000223 -0.01 119.80
30. A(C 1,C 0,C 9) 123.83 -0.000042 0.17 124.00
31. A(H 11,C 1,H 12) 103.20 -0.000575 -0.08 103.12
32. A(C 2,C 1,H 12) 109.51 0.000817 0.06 109.57
33. A(C 2,C 1,H 11) 110.54 0.000593 0.00 110.54
34. A(C 0,C 1,H 11) 107.95 -0.000791 -0.12 107.83
35. A(C 0,C 1,C 2) 116.71 0.000641 0.06 116.77
36. A(C 0,C 1,H 12) 108.05 -0.000876 0.07 108.12
37. A(C 7,C 2,H 13) 106.02 0.000040 -0.01 106.01
38. A(C 1,C 2,H 13) 107.46 -0.000148 -0.05 107.42
39. A(C 3,C 2,H 13) 107.92 -0.000221 0.20 108.12
40. A(C 1,C 2,C 7) 113.49 -0.000257 -0.30 113.19
41. A(C 1,C 2,C 3) 110.85 0.000472 -0.00 110.85
42. A(C 3,C 2,C 7) 110.78 0.000078 0.17 110.95
43. A(H 14,C 3,H 15) 106.21 0.000634 0.08 106.29
44. A(C 4,C 3,H 15) 108.13 -0.000163 -0.06 108.07
45. A(C 2,C 3,H 14) 109.80 -0.000257 -0.06 109.74
46. A(C 2,C 3,C 4) 112.42 -0.000070 0.17 112.58
47. A(C 4,C 3,H 14) 111.20 0.000045 -0.07 111.12
48. A(C 2,C 3,H 15) 108.86 -0.000150 -0.05 108.82
49. A(C 5,C 4,H 16) 110.50 0.000468 -0.04 110.46
50. A(C 3,C 4,H 16) 110.93 0.000340 -0.04 110.89
51. A(C 3,C 4,C 5) 110.31 -0.000490 0.05 110.35
52. A(H 16,C 4,H 17) 105.84 0.000094 0.03 105.87
53. A(C 5,C 4,H 17) 110.21 -0.000077 -0.03 110.17
54. A(C 3,C 4,H 17) 108.96 -0.000321 0.00 108.96
55. A(C 4,C 5,C 6) 112.30 0.000670 0.18 112.48
56. A(H 18,C 5,H 19) 106.03 0.000309 -0.07 105.95
57. A(C 6,C 5,H 19) 109.58 0.000162 0.08 109.66
58. A(C 4,C 5,H 19) 108.73 -0.000801 -0.26 108.47
59. A(C 6,C 5,H 18) 110.41 -0.000518 0.07 110.48
60. A(C 4,C 5,H 18) 109.59 0.000150 -0.02 109.57
61. A(H 20,C 6,H 21) 106.08 0.000519 -0.00 106.08
62. A(C 5,C 6,H 21) 110.77 0.000558 0.01 110.78
63. A(C 7,C 6,H 20) 109.20 0.000557 -0.01 109.19
64. A(C 5,C 6,H 20) 109.82 -0.000895 -0.08 109.74
65. A(C 7,C 6,H 21) 110.14 -0.000648 -0.06 110.08
66. A(C 5,C 6,C 7) 110.71 -0.000070 0.13 110.84
67. A(C 8,C 7,H 22) 106.09 -0.000208 -0.12 105.97
68. A(C 6,C 7,H 22) 106.28 -0.000400 0.06 106.34
69. A(C 2,C 7,H 22) 107.72 0.000533 0.06 107.78
70. A(C 6,C 7,C 8) 113.95 -0.000197 0.04 113.99
71. A(C 2,C 7,C 8) 112.56 0.000232 0.02 112.58
72. A(C 2,C 7,C 6) 109.79 0.000040 -0.05 109.74
73. A(H 23,C 8,H 24) 105.47 0.000176 -0.03 105.44
74. A(C 7,C 8,C 9) 113.00 0.000399 0.27 113.27
75. A(C 9,C 8,H 24) 110.53 -0.000361 -0.06 110.47
76. A(C 7,C 8,H 24) 109.72 0.000282 -0.10 109.62
77. A(C 9,C 8,H 23) 109.01 0.000048 -0.08 108.93
78. A(C 7,C 8,H 23) 108.81 -0.000569 -0.03 108.78
79. A(C 0,C 9,C 8) 121.45 -0.000708 0.22 121.67
80. A(C 8,C 9,H 25) 118.96 0.000976 -0.12 118.83
81. A(C 0,C 9,H 25) 119.59 -0.000268 -0.09 119.50
82. D(C 2,C 1,C 0,H 10) -175.38 0.000222 -3.07 -178.46
83. D(H 11,C 1,C 0,H 10) -50.23 0.000834 -3.12 -53.35
84. D(H 11,C 1,C 0,C 9) 130.30 0.001150 -3.48 126.83
85. D(C 2,C 1,C 0,C 9) 5.15 0.000537 -3.43 1.72
86. D(H 12,C 1,C 0,C 9) -118.71 -0.000301 -3.61 -122.32
87. D(C 7,C 2,C 1,H 12) 141.44 -0.000619 4.33 145.76
88. D(C 3,C 2,C 1,C 0) 143.74 -0.000314 4.11 147.86
89. D(C 3,C 2,C 1,H 11) 19.90 -0.000244 4.23 24.13
90. D(C 7,C 2,C 1,H 11) -105.51 -0.000530 4.25 -101.26
91. D(C 3,C 2,C 1,H 12) -93.15 -0.000333 4.31 -88.84
92. D(C 7,C 2,C 1,C 0) 18.33 -0.000600 4.13 22.46
93. D(H 14,C 3,C 2,C 1) 88.89 -0.000134 2.80 91.69
94. D(C 4,C 3,C 2,C 7) -19.85 -0.000236 2.50 -17.34
95. D(C 4,C 3,C 2,C 1) -146.77 -0.000318 2.76 -144.01
96. D(C 4,C 3,C 2,H 13) 95.80 -0.000272 2.68 98.49
97. D(H 14,C 3,C 2,H 13) -28.54 -0.000089 2.72 -25.82
98. D(H 14,C 3,C 2,C 7) -144.19 -0.000052 2.54 -141.65
99. D(H 16,C 4,C 3,H 14) -51.37 -0.000261 -0.95 -52.32
100. D(C 5,C 4,C 3,H 15) -57.91 -0.000056 -0.89 -58.80
101. D(H 16,C 4,C 3,C 2) -174.94 0.000093 -0.92 -175.86
102. D(C 5,C 4,C 3,H 14) -174.14 -0.000750 -0.91 -175.05
103. D(C 5,C 4,C 3,C 2) 62.29 -0.000396 -0.87 61.42
104. D(H 16,C 4,C 3,H 15) 64.86 0.000433 -0.94 63.92
105. D(H 18,C 5,C 4,H 17) -41.25 -0.000515 -1.86 -43.11
106. D(H 18,C 5,C 4,H 16) 75.37 -0.000166 -1.87 73.50
107. D(H 18,C 5,C 4,C 3) -161.60 0.000249 -1.92 -163.53
108. D(C 6,C 5,C 4,H 17) 81.85 -0.000608 -1.64 80.20
109. D(C 6,C 5,C 4,H 16) -161.53 -0.000259 -1.65 -163.18
110. D(C 6,C 5,C 4,C 3) -38.50 0.000156 -1.71 -40.21
111. D(C 7,C 6,C 5,H 18) 99.55 0.000182 2.38 101.94
112. D(C 7,C 6,C 5,C 4) -23.08 -0.000108 2.21 -20.87
113. D(H 20,C 6,C 5,H 19) -23.35 0.000418 2.39 -20.97
114. D(H 20,C 6,C 5,H 18) -139.78 0.000248 2.39 -137.39
115. D(H 20,C 6,C 5,C 4) 97.59 -0.000042 2.22 99.81
116. D(C 7,C 6,C 5,H 19) -144.02 0.000353 2.38 -141.64
117. D(C 8,C 7,C 6,H 20) 72.13 0.000869 -0.50 71.64
118. D(C 8,C 7,C 6,C 5) -166.83 0.000074 -0.52 -167.36
119. D(C 2,C 7,C 6,H 21) -171.28 0.000097 -0.47 -171.76
120. D(C 2,C 7,C 6,H 20) -55.17 0.000678 -0.51 -55.68
121. D(C 2,C 7,C 6,C 5) 65.86 -0.000117 -0.54 65.32
122. D(C 8,C 7,C 2,H 13) 72.96 0.000358 -2.32 70.64
123. D(C 8,C 7,C 2,C 3) -170.21 0.000159 -2.01 -172.22
124. D(C 8,C 7,C 2,C 1) -44.76 0.000654 -2.11 -46.88
125. D(C 6,C 7,C 2,H 13) -158.96 0.000308 -2.29 -161.25
126. D(C 6,C 7,C 2,C 3) -42.14 0.000109 -1.98 -44.11
127. D(C 8,C 7,C 6,H 21) -43.98 0.000288 -0.45 -44.44
128. D(C 6,C 7,C 2,C 1) 83.31 0.000605 -2.08 81.23
129. D(H 23,C 8,C 7,H 22) 45.49 0.000750 -0.95 44.54
130. D(H 23,C 8,C 7,C 6) 162.07 0.000020 -0.94 161.13
131. D(H 23,C 8,C 7,C 2) -72.08 0.000107 -0.95 -73.03
132. D(C 9,C 8,C 7,H 22) 166.72 0.000674 -0.87 165.85
133. D(C 9,C 8,C 7,C 6) -76.71 -0.000057 -0.86 -77.56
134. D(C 9,C 8,C 7,C 2) 49.15 0.000031 -0.87 48.28
135. D(H 25,C 9,C 8,H 23) -85.39 -0.000245 2.16 -83.22
136. D(H 25,C 9,C 8,C 7) 153.49 0.000180 2.07 155.56
137. D(C 0,C 9,C 8,H 24) -150.35 -0.000232 1.91 -148.45
138. D(C 0,C 9,C 8,H 23) 94.16 -0.000271 2.02 96.18
139. D(C 0,C 9,C 8,C 7) -26.96 0.000155 1.93 -25.03
140. D(H 25,C 9,C 0,H 10) -0.63 0.000142 -0.23 -0.87
141. D(H 25,C 9,C 0,C 1) 178.82 -0.000186 0.13 178.95
142. D(C 8,C 9,C 0,H 10) 179.82 0.000162 -0.09 179.73
143. D(C 8,C 9,C 0,C 1) -0.72 -0.000166 0.27 -0.45
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.384 %)
Internal coordinates : 0.000 s ( 0.467 %)
B/P matrices and projection : 0.002 s (32.638 %)
Hessian update/contruction : 0.000 s ( 5.643 %)
Making the step : 0.003 s (46.511 %)
Converting the step to Cartesian: 0.000 s ( 2.905 %)
Storing new data : 0.000 s ( 0.501 %)
Checking convergence : 0.000 s ( 0.785 %)
Final printing : 0.001 s (10.167 %)
Total time : 0.006 s
Time for energy+gradient : 6.836 s
Time for complete geometry iter : 7.369 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 13 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.431692 0.657842 -0.542677
C -1.191146 1.495675 -0.381460
C -0.067012 0.907138 0.518359
C 1.343423 1.349300 0.012879
C 2.399076 0.250905 0.186937
C 2.013034 -0.999546 -0.635392
C 0.492563 -1.303453 -0.572357
C -0.146234 -0.637602 0.658604
C -1.576483 -1.130435 0.970956
C -2.621527 -0.530677 0.066945
H -3.215733 1.068232 -1.203480
H -0.799145 1.726052 -1.399557
H -1.494190 2.496330 0.004858
H -0.211310 1.316032 1.541628
H 1.649990 2.284334 0.525718
H 1.276223 1.595341 -1.070872
H 3.403089 0.616230 -0.110762
H 2.477351 -0.008374 1.266382
H 2.599476 -1.873897 -0.281730
H 2.317640 -0.834342 -1.690994
H -0.004376 -0.924976 -1.492656
H 0.309329 -2.397519 -0.552333
H 0.476055 -0.932125 1.531159
H -1.822041 -0.874216 2.028270
H -1.608785 -2.239341 0.920286
H -3.567577 -1.076905 -0.089221
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.595233 1.243141 -1.025511
1 C 6.0000 0 12.011 -2.250941 2.826416 -0.720855
2 C 6.0000 0 12.011 -0.126633 1.714242 0.979557
3 C 6.0000 0 12.011 2.538702 2.549807 0.024338
4 C 6.0000 0 12.011 4.533597 0.474142 0.353260
5 C 6.0000 0 12.011 3.804084 -1.888869 -1.200717
6 C 6.0000 0 12.011 0.930809 -2.463169 -1.081599
7 C 6.0000 0 12.011 -0.276343 -1.204894 1.244581
8 C 6.0000 0 12.011 -2.979121 -2.136213 1.834840
9 C 6.0000 0 12.011 -4.953968 -1.002835 0.126508
10 H 1.0000 0 1.008 -6.076855 2.018666 -2.274248
11 H 1.0000 0 1.008 -1.510165 3.261765 -2.644779
12 H 1.0000 0 1.008 -2.823610 4.717379 0.009180
13 H 1.0000 0 1.008 -0.399318 2.486941 2.913254
14 H 1.0000 0 1.008 3.118030 4.316765 0.993463
15 H 1.0000 0 1.008 2.411712 3.014757 -2.023654
16 H 1.0000 0 1.008 6.430907 1.164505 -0.209310
17 H 1.0000 0 1.008 4.681515 -0.015824 2.393115
18 H 1.0000 0 1.008 4.912298 -3.541153 -0.532392
19 H 1.0000 0 1.008 4.379704 -1.576678 -3.195516
20 H 1.0000 0 1.008 -0.008270 -1.747951 -2.820711
21 H 1.0000 0 1.008 0.584547 -4.530654 -1.043759
22 H 1.0000 0 1.008 0.899614 -1.761462 2.893472
23 H 1.0000 0 1.008 -3.443159 -1.652029 3.832875
24 H 1.0000 0 1.008 -3.040163 -4.231741 1.739089
25 H 1.0000 0 1.008 -6.741743 -2.035055 -0.168604
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505625899106 0.00000000 0.00000000
C 2 1 0 1.555548251614 116.54054683 0.00000000
C 3 2 1 1.562159938789 110.99014982 147.79087964
C 4 3 2 1.533352402222 112.46430419 216.07661699
C 5 4 3 1.545601119214 110.31569502 61.38787899
C 6 5 4 1.551826701579 112.42975123 319.80307149
C 7 6 5 1.538403110999 110.76792574 339.10817252
C 8 7 6 1.544687557127 114.09052892 192.55680484
C 1 2 3 1.349167690524 123.90090838 1.68693720
H 1 2 3 1.104446295954 116.24456891 181.53552085
H 2 1 3 1.115015552992 107.87094533 125.08491933
H 2 1 3 1.114623963137 108.22013767 235.98548319
H 3 2 1 1.111348175850 107.43222913 265.80156465
H 4 3 2 1.109628817385 109.77977970 91.75899458
H 4 3 2 1.113358584175 108.84610501 335.81196141
H 5 4 3 1.109111950895 110.90403558 184.11665558
H 5 4 3 1.112902944857 108.99058337 300.28224045
H 6 5 4 1.110621767403 109.61015667 196.48315752
H 6 5 4 1.111023212698 108.46506276 81.23272931
H 7 6 5 1.112269040607 109.72490174 99.77575098
H 7 6 5 1.109484321116 110.83419944 216.58014672
H 8 7 6 1.111459001532 106.31930368 308.97545641
H 9 8 7 1.115285377022 108.80002955 161.15636138
H 9 8 7 1.110532480032 109.65092855 46.30857380
H 10 1 2 1.103522867294 119.52006214 178.96470997
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.845220609449 0.00000000 0.00000000
C 2 1 0 2.939560183651 116.54054683 0.00000000
C 3 2 1 2.952054461694 110.99014982 147.79087964
C 4 3 2 2.897616106989 112.46430419 216.07661699
C 5 4 3 2.920762827597 110.31569502 61.38787899
C 6 5 4 2.932527473291 112.42975123 319.80307149
C 7 6 5 2.907160563360 110.76792574 339.10817252
C 8 7 6 2.919036445445 114.09052892 192.55680484
C 1 2 3 2.549557443826 123.90090838 1.68693720
H 1 2 3 2.087101028977 116.24456891 181.53552085
H 2 1 3 2.107074030218 107.87094533 125.08491933
H 2 1 3 2.106334032635 108.22013767 235.98548319
H 3 2 1 2.100143691789 107.43222913 265.80156465
H 4 3 2 2.096894575164 109.77977970 91.75899458
H 4 3 2 2.103942812941 108.84610501 335.81196141
H 5 4 3 2.095917839050 110.90403558 184.11665558
H 5 4 3 2.103081779415 108.99058337 300.28224045
H 6 5 4 2.098770978764 109.61015667 196.48315752
H 6 5 4 2.099529600429 108.46506276 81.23272931
H 7 6 5 2.101883873986 109.72490174 99.77575098
H 7 6 5 2.096621516789 110.83419944 216.58014672
H 8 7 6 2.100353121977 106.31930368 308.97545641
H 9 8 7 2.107583923738 108.80002955 161.15636138
H 9 8 7 2.098602250085 109.65092855 46.30857380
H 10 1 2 2.085356001705 119.52006214 178.96470997
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5561
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13958
la=0 lb=0: 1862 shell pairs
la=1 lb=0: 2102 shell pairs
la=1 lb=1: 616 shell pairs
la=2 lb=0: 588 shell pairs
la=2 lb=1: 340 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.73
MB left = 4085.27
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.040396009090 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.524e-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 ... 110310
Total number of batches ... 1738
Average number of points per batch ... 63
Average number of grid points per atom ... 4243
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: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8615113656352378 0.00e+00 6.22e-04 5.69e-03 2.01e-02 0.700 0.2
2 -389.8623101393714023 -7.99e-04 5.69e-04 5.20e-03 1.56e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8629283465703566 -6.18e-04 4.44e-04 3.95e-03 1.13e-02 0.700 0.2
4 -389.8633679158912173 -4.40e-04 1.10e-03 9.48e-03 8.04e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8643973349470571 -1.03e-03 4.54e-05 2.78e-04 1.33e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8643980039687449 -6.69e-07 4.01e-05 2.95e-04 6.18e-05 0.2
7 -389.8643981697579193 -1.66e-07 7.80e-06 4.82e-05 7.33e-06 0.2
8 -389.8643981678649197 1.89e-09 4.45e-06 3.22e-05 2.01e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86439817790767 Eh -10608.74961 eV
Components:
Nuclear Repulsion : 555.04039600908982 Eh 15103.41702 eV
Electronic Energy : -944.90479418699749 Eh -25712.16663 eV
One Electron Energy: -1625.84118969453357 Eh -44241.38796 eV
Two Electron Energy: 680.93639550753608 Eh 18529.22133 eV
Virial components:
Potential Energy : -774.79019555975583 Eh -21083.11307 eV
Kinetic Energy : 384.92579738184816 Eh 10474.36345 eV
Virial Ratio : 2.01283000731479
DFT components:
N(Alpha) : 38.000018548351 electrons
N(Beta) : 38.000018548351 electrons
N(Total) : 76.000037096703 electrons
E(X) : -57.056690069601 Eh
E(C) : -2.515944544847 Eh
E(XC) : -59.572634614448 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.8930e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.2175e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.4532e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3316e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.0126e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.1337e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028104907
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.892503084877
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000571485 0.000221506 -0.000200645
2 C : -0.000287024 0.000528303 -0.000158118
3 C : 0.000012565 0.000332243 0.000178521
4 C : 0.000374281 0.000445522 0.000009737
5 C : 0.000537040 0.000065353 0.000072322
6 C : 0.000451218 -0.000300517 -0.000208466
7 C : 0.000219663 -0.000511683 -0.000240657
8 C : -0.000026676 -0.000238284 0.000242630
9 C : -0.000341365 -0.000369940 0.000332424
10 C : -0.000590588 -0.000159253 0.000017276
11 H : -0.000115773 0.000045615 -0.000067289
12 H : -0.000085287 0.000149666 -0.000095604
13 H : -0.000080255 0.000148825 -0.000017351
14 H : 0.000003047 0.000127298 0.000112963
15 H : 0.000100706 0.000135423 0.000034623
16 H : 0.000104394 0.000118724 -0.000034613
17 H : 0.000128022 0.000028871 -0.000001863
18 H : 0.000144923 0.000017455 0.000039538
19 H : 0.000105344 -0.000086932 -0.000036215
20 H : 0.000104975 -0.000067942 -0.000083957
21 H : 0.000056021 -0.000127499 -0.000116054
22 H : 0.000046598 -0.000171756 -0.000061271
23 H : 0.000015325 -0.000083374 0.000104944
24 H : -0.000089819 -0.000081360 0.000121926
25 H : -0.000083308 -0.000119119 0.000067788
26 H : -0.000132541 -0.000047146 -0.000012592
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 ... 0.0018863955
RMS gradient ... 0.0002135922
MAX gradient ... 0.0005905876
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000544188 0.001484964 -0.002436144
2 C : 0.001169820 0.000429805 0.001224279
3 C : 0.000866036 -0.000120293 0.000078283
4 C : 0.001658225 0.001081835 -0.000988344
5 C : 0.003274310 0.001341919 -0.001270642
6 C : -0.001807776 -0.001413966 -0.000249673
7 C : 0.000102986 -0.002248656 0.001139014
8 C : 0.001952848 0.002663605 0.001241124
9 C : -0.001561127 -0.003019108 0.001645786
10 C : -0.001835899 -0.003052251 0.001422400
11 H : 0.000155439 0.000251373 -0.000598269
12 H : -0.001318159 0.001400775 0.000153577
13 H : -0.001091499 0.000081896 -0.000457299
14 H : 0.000492330 -0.000266372 -0.000204773
15 H : -0.000629301 -0.000191305 0.000728444
16 H : -0.000298965 -0.000603818 -0.000539177
17 H : -0.000047291 -0.000125848 0.000507144
18 H : -0.000757816 -0.000015648 0.000836030
19 H : -0.000051737 -0.000292129 -0.000326656
20 H : 0.000171135 0.000966142 0.000128437
21 H : 0.000989712 0.000818402 -0.001043969
22 H : -0.000480049 0.000243383 0.000353384
23 H : 0.000014063 -0.000978001 -0.000547596
24 H : 0.000330754 0.000800644 -0.000326588
25 H : -0.000206531 0.000460273 -0.000064663
26 H : -0.000547323 0.000302378 -0.000404109
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0003592392 0.0004918951 0.0000327606
Norm of the Cartesian gradient ... 0.0100422944
RMS gradient ... 0.0011370659
MAX gradient ... 0.0032743096
-------
TIMINGS
-------
Total SCF gradient time .... 1.294 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.061 sec ( 4.7%)
RI-J Coulomb gradient .... 0.267 sec ( 20.6%)
XC gradient .... 0.921 sec ( 71.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.892503085 Eh
Current gradient norm .... 0.010042294 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.311
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.819744509
Lowest eigenvalues of augmented Hessian:
-0.000844519 0.001049183 0.005674550 0.016144078 0.023688574
Length of the computed step .... 0.698668147
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.000557
iter: 5 x= -0.002524 g= 67.426916 f(x)= 0.005448
The output lambda is .... -0.002527 (9 iterations)
The final length of the internal step .... 0.311111111
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0260164181
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0534198625 RMS(Int)= 0.5216064907
Iter 5: RMS(Cart)= 0.0000000183 RMS(Int)= 0.0000000124
done
Storing new coordinates .... done
The predicted energy change is .... -0.000363148
Previously predicted energy change .... -0.000328261
Actually observed energy change .... -0.000452250
Ratio of predicted to observed change .... 1.377716903
New trust radius .... 0.311111111
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004522504 0.0000050000 NO
RMS gradient 0.0006937449 0.0001000000 NO
MAX gradient 0.0034515946 0.0003000000 NO
RMS step 0.0260164181 0.0020000000 NO
MAX step 0.0753620463 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0018 Max(Angles) 0.28
Max(Dihed) 4.32 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5056 0.001560 -0.0001 1.5055
2. B(C 2,C 1) 1.5555 0.002350 -0.0018 1.5538
3. B(C 3,C 2) 1.5622 0.001712 0.0013 1.5635
4. B(C 4,C 3) 1.5334 0.000861 0.0002 1.5336
5. B(C 5,C 4) 1.5456 0.001538 -0.0009 1.5447
6. B(C 6,C 5) 1.5518 0.000013 0.0008 1.5527
7. B(C 7,C 2) 1.5531 0.000911 -0.0002 1.5529
8. B(C 7,C 6) 1.5384 0.000438 0.0001 1.5385
9. B(C 8,C 7) 1.5447 0.003452 0.0001 1.5448
10. B(C 9,C 8) 1.5063 0.001503 -0.0006 1.5058
11. B(C 9,C 0) 1.3492 0.003178 -0.0003 1.3489
12. B(H 10,C 0) 1.1044 0.000343 0.0000 1.1045
13. B(H 11,C 1) 1.1150 -0.000315 0.0007 1.1157
14. B(H 12,C 1) 1.1146 0.000213 -0.0001 1.1145
15. B(H 13,C 2) 1.1113 -0.000349 0.0001 1.1114
16. B(H 14,C 3) 1.1096 0.000004 -0.0001 1.1095
17. B(H 15,C 3) 1.1134 0.000403 -0.0001 1.1133
18. B(H 16,C 4) 1.1091 -0.000223 -0.0000 1.1091
19. B(H 17,C 4) 1.1129 0.000767 -0.0001 1.1128
20. B(H 18,C 5) 1.1106 0.000099 -0.0001 1.1105
21. B(H 19,C 5) 1.1110 0.000067 0.0000 1.1111
22. B(H 20,C 6) 1.1123 0.000702 0.0000 1.1123
23. B(H 21,C 6) 1.1095 -0.000156 -0.0001 1.1094
24. B(H 22,C 7) 1.1115 -0.000165 -0.0001 1.1113
25. B(H 23,C 8) 1.1153 -0.000205 -0.0000 1.1152
26. B(H 24,C 8) 1.1105 -0.000448 0.0002 1.1107
27. B(H 25,C 9) 1.1035 0.000378 0.0001 1.1036
28. A(C 1,C 0,H 10) 116.24 -0.000468 -0.11 116.13
29. A(C 9,C 0,H 10) 119.85 0.000367 -0.03 119.82
30. A(C 1,C 0,C 9) 123.90 0.000100 0.15 124.05
31. A(H 11,C 1,H 12) 103.09 -0.000690 -0.05 103.04
32. A(C 2,C 1,H 12) 109.61 0.000987 0.03 109.64
33. A(C 2,C 1,H 11) 110.63 0.000715 -0.02 110.61
34. A(C 0,C 1,H 11) 107.87 -0.000902 -0.11 107.76
35. A(C 0,C 1,C 2) 116.54 0.000657 0.08 116.62
36. A(C 0,C 1,H 12) 108.22 -0.000983 0.08 108.30
37. A(C 7,C 2,H 13) 106.03 0.000026 0.02 106.05
38. A(C 1,C 2,H 13) 107.43 -0.000196 -0.03 107.40
39. A(C 3,C 2,H 13) 108.12 -0.000223 0.18 108.30
40. A(C 1,C 2,C 7) 113.06 -0.000334 -0.28 112.78
41. A(C 1,C 2,C 3) 110.99 0.000599 -0.07 110.92
42. A(C 3,C 2,C 7) 110.90 0.000087 0.19 111.09
43. A(H 14,C 3,H 15) 106.28 0.000834 0.04 106.32
44. A(C 4,C 3,H 15) 108.08 -0.000320 -0.02 108.06
45. A(C 2,C 3,H 14) 109.78 -0.000422 -0.02 109.76
46. A(C 2,C 3,C 4) 112.46 -0.000001 0.19 112.66
47. A(C 4,C 3,H 14) 111.16 0.000114 -0.13 111.03
48. A(C 2,C 3,H 15) 108.85 -0.000159 -0.04 108.80
49. A(C 5,C 4,H 16) 110.47 0.000554 -0.06 110.42
50. A(C 3,C 4,H 16) 110.90 0.000415 -0.07 110.84
51. A(C 3,C 4,C 5) 110.32 -0.000701 0.12 110.44
52. A(H 16,C 4,H 17) 105.87 0.000146 0.00 105.87
53. A(C 5,C 4,H 17) 110.19 -0.000118 -0.03 110.16
54. A(C 3,C 4,H 17) 108.99 -0.000270 -0.01 108.98
55. A(C 4,C 5,C 6) 112.43 0.000768 0.19 112.62
56. A(H 18,C 5,H 19) 105.95 0.000243 -0.05 105.90
57. A(C 6,C 5,H 19) 109.65 0.000325 0.05 109.71
58. A(C 4,C 5,H 19) 108.47 -0.000983 -0.21 108.25
59. A(C 6,C 5,H 18) 110.50 -0.000568 0.05 110.55
60. A(C 4,C 5,H 18) 109.61 0.000175 -0.05 109.56
61. A(H 20,C 6,H 21) 106.06 0.000543 0.01 106.07
62. A(C 5,C 6,H 21) 110.83 0.000536 -0.01 110.83
63. A(C 7,C 6,H 20) 109.22 0.000582 -0.02 109.21
64. A(C 5,C 6,H 20) 109.72 -0.000953 -0.06 109.67
65. A(C 7,C 6,H 21) 110.11 -0.000636 -0.08 110.02
66. A(C 5,C 6,C 7) 110.77 -0.000050 0.14 110.91
67. A(C 8,C 7,H 22) 105.97 -0.000252 -0.11 105.86
68. A(C 6,C 7,H 22) 106.32 -0.000377 0.06 106.38
69. A(C 2,C 7,H 22) 107.81 0.000525 0.08 107.89
70. A(C 6,C 7,C 8) 114.09 -0.000169 0.00 114.09
71. A(C 2,C 7,C 8) 112.51 0.000320 -0.00 112.51
72. A(C 2,C 7,C 6) 109.70 -0.000050 -0.01 109.69
73. A(H 23,C 8,H 24) 105.44 0.000195 -0.05 105.39
74. A(C 7,C 8,C 9) 113.20 0.000451 0.28 113.48
75. A(C 9,C 8,H 24) 110.49 -0.000286 -0.09 110.40
76. A(C 7,C 8,H 24) 109.65 0.000182 -0.07 109.58
77. A(C 9,C 8,H 23) 108.95 0.000074 -0.08 108.87
78. A(C 7,C 8,H 23) 108.80 -0.000644 -0.02 108.78
79. A(C 0,C 9,C 8) 121.62 -0.000860 0.23 121.86
80. A(C 8,C 9,H 25) 118.86 0.001105 -0.14 118.72
81. A(C 0,C 9,H 25) 119.52 -0.000245 -0.10 119.42
82. D(C 2,C 1,C 0,H 10) -178.46 0.000212 -3.06 -181.52
83. D(H 11,C 1,C 0,H 10) -53.38 0.000908 -3.12 -56.50
84. D(H 11,C 1,C 0,C 9) 126.77 0.001271 -3.50 123.27
85. D(C 2,C 1,C 0,C 9) 1.69 0.000575 -3.45 -1.76
86. D(H 12,C 1,C 0,C 9) -122.33 -0.000417 -3.60 -125.93
87. D(C 7,C 2,C 1,H 12) 145.73 -0.000669 4.32 150.05
88. D(C 3,C 2,C 1,C 0) 147.79 -0.000326 4.10 151.89
89. D(C 3,C 2,C 1,H 11) 24.11 -0.000219 4.21 28.32
90. D(C 7,C 2,C 1,H 11) -101.24 -0.000553 4.24 -97.01
91. D(C 3,C 2,C 1,H 12) -88.91 -0.000335 4.29 -84.62
92. D(C 7,C 2,C 1,C 0) 22.43 -0.000660 4.13 26.57
93. D(H 14,C 3,C 2,C 1) 91.76 -0.000230 2.90 94.65
94. D(C 4,C 3,C 2,C 7) -17.37 -0.000314 2.56 -14.81
95. D(C 4,C 3,C 2,C 1) -143.92 -0.000397 2.82 -141.10
96. D(C 4,C 3,C 2,H 13) 98.48 -0.000365 2.77 101.25
97. D(H 14,C 3,C 2,H 13) -25.83 -0.000198 2.84 -22.99
98. D(H 14,C 3,C 2,C 7) -141.69 -0.000146 2.63 -139.05
99. D(H 16,C 4,C 3,H 14) -52.33 -0.000347 -1.06 -53.39
100. D(C 5,C 4,C 3,H 15) -58.79 0.000030 -1.06 -59.85
101. D(H 16,C 4,C 3,C 2) -175.88 0.000121 -1.04 -176.93
102. D(C 5,C 4,C 3,H 14) -175.06 -0.000851 -1.01 -176.07
103. D(C 5,C 4,C 3,C 2) 61.39 -0.000383 -0.99 60.40
104. D(H 16,C 4,C 3,H 15) 63.94 0.000533 -1.11 62.83
105. D(H 18,C 5,C 4,H 17) -43.13 -0.000623 -1.69 -44.82
106. D(H 18,C 5,C 4,H 16) 73.50 -0.000184 -1.74 71.76
107. D(H 18,C 5,C 4,C 3) -163.52 0.000240 -1.80 -165.32
108. D(C 6,C 5,C 4,H 17) 80.19 -0.000690 -1.50 78.69
109. D(C 6,C 5,C 4,H 16) -163.18 -0.000252 -1.56 -164.74
110. D(C 6,C 5,C 4,C 3) -40.20 0.000173 -1.62 -41.81
111. D(C 7,C 6,C 5,H 18) 101.93 0.000237 2.33 104.26
112. D(C 7,C 6,C 5,C 4) -20.89 -0.000120 2.20 -18.69
113. D(H 20,C 6,C 5,H 19) -20.97 0.000464 2.35 -18.62
114. D(H 20,C 6,C 5,H 18) -137.40 0.000308 2.35 -135.05
115. D(H 20,C 6,C 5,C 4) 99.78 -0.000049 2.23 102.00
116. D(C 7,C 6,C 5,H 19) -141.64 0.000394 2.33 -139.31
117. D(C 8,C 7,C 6,H 20) 71.59 0.001031 -0.62 70.98
118. D(C 8,C 7,C 6,C 5) -167.44 0.000193 -0.61 -168.05
119. D(C 2,C 7,C 6,H 21) -171.76 0.000142 -0.56 -172.31
120. D(C 2,C 7,C 6,H 20) -55.67 0.000774 -0.61 -56.28
121. D(C 2,C 7,C 6,C 5) 65.29 -0.000065 -0.60 64.69
122. D(C 8,C 7,C 2,H 13) 70.61 0.000323 -2.25 68.36
123. D(C 8,C 7,C 2,C 3) -172.25 0.000117 -1.94 -174.19
124. D(C 8,C 7,C 2,C 1) -46.85 0.000727 -2.10 -48.94
125. D(C 6,C 7,C 2,H 13) -161.24 0.000307 -2.26 -163.50
126. D(C 6,C 7,C 2,C 3) -44.10 0.000101 -1.94 -46.05
127. D(C 8,C 7,C 6,H 21) -44.49 0.000400 -0.56 -45.06
128. D(C 6,C 7,C 2,C 1) 81.30 0.000711 -2.10 79.20
129. D(H 23,C 8,C 7,H 22) 44.53 0.000774 -0.96 43.58
130. D(H 23,C 8,C 7,C 6) 161.16 0.000059 -0.97 160.19
131. D(H 23,C 8,C 7,C 2) -73.05 0.000122 -0.98 -74.02
132. D(C 9,C 8,C 7,H 22) 165.81 0.000709 -0.87 164.94
133. D(C 9,C 8,C 7,C 6) -77.57 -0.000006 -0.88 -78.45
134. D(C 9,C 8,C 7,C 2) 48.23 0.000057 -0.89 47.34
135. D(H 25,C 9,C 8,H 23) -83.23 -0.000242 2.14 -81.09
136. D(H 25,C 9,C 8,C 7) 155.58 0.000227 2.03 157.61
137. D(C 0,C 9,C 8,H 24) -148.43 -0.000170 1.88 -146.55
138. D(C 0,C 9,C 8,H 23) 96.18 -0.000288 2.03 98.21
139. D(C 0,C 9,C 8,C 7) -25.01 0.000181 1.92 -23.09
140. D(H 25,C 9,C 0,H 10) -0.88 0.000144 -0.21 -1.09
141. D(H 25,C 9,C 0,C 1) 178.96 -0.000232 0.18 179.15
142. D(C 8,C 9,C 0,H 10) 179.71 0.000182 -0.10 179.61
143. D(C 8,C 9,C 0,C 1) -0.45 -0.000194 0.29 -0.15
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.384 %)
Internal coordinates : 0.000 s ( 0.467 %)
B/P matrices and projection : 0.002 s (32.888 %)
Hessian update/contruction : 0.000 s ( 5.556 %)
Making the step : 0.003 s (48.056 %)
Converting the step to Cartesian: 0.000 s ( 2.653 %)
Storing new data : 0.000 s ( 0.484 %)
Checking convergence : 0.000 s ( 0.584 %)
Final printing : 0.001 s ( 8.927 %)
Total time : 0.006 s
Time for energy+gradient : 6.369 s
Time for complete geometry iter : 6.913 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 14 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.436490 0.656928 -0.535637
C -1.174721 1.470537 -0.424070
C -0.072541 0.905652 0.513040
C 1.349341 1.358031 0.047097
C 2.397127 0.247931 0.198567
C 2.006950 -0.980254 -0.654207
C 0.489953 -1.302684 -0.574855
C -0.146317 -0.637397 0.657561
C -1.574719 -1.131423 0.978023
C -2.630794 -0.520650 0.094222
H -3.229635 1.072981 -1.181951
H -0.775726 1.625037 -1.454511
H -1.447911 2.502460 -0.103612
H -0.255159 1.319079 1.528422
H 1.652975 2.271433 0.598958
H 1.301637 1.643664 -1.027852
H 3.404251 0.613847 -0.087578
H 2.470672 -0.037486 1.271641
H 2.609722 -1.858594 -0.340406
H 2.291965 -0.776433 -1.708568
H -0.018868 -0.935865 -1.493436
H 0.319046 -2.398478 -0.546437
H 0.478866 -0.929858 1.528589
H -1.809038 -0.888852 2.041049
H -1.609130 -2.239784 0.913984
H -3.591458 -1.049822 -0.028544
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.604298 1.241414 -1.012208
1 C 6.0000 0 12.011 -2.219902 2.778912 -0.801376
2 C 6.0000 0 12.011 -0.137083 1.711435 0.969506
3 C 6.0000 0 12.011 2.549885 2.566306 0.089001
4 C 6.0000 0 12.011 4.529913 0.468522 0.375237
5 C 6.0000 0 12.011 3.792587 -1.852411 -1.236271
6 C 6.0000 0 12.011 0.925877 -2.461716 -1.086319
7 C 6.0000 0 12.011 -0.276498 -1.204506 1.242610
8 C 6.0000 0 12.011 -2.975787 -2.138079 1.848196
9 C 6.0000 0 12.011 -4.971480 -0.983886 0.178054
10 H 1.0000 0 1.008 -6.103125 2.027640 -2.233564
11 H 1.0000 0 1.008 -1.465909 3.070875 -2.748627
12 H 1.0000 0 1.008 -2.736154 4.728965 -0.195798
13 H 1.0000 0 1.008 -0.482181 2.492698 2.888299
14 H 1.0000 0 1.008 3.123669 4.292387 1.131866
15 H 1.0000 0 1.008 2.459737 3.106076 -1.942358
16 H 1.0000 0 1.008 6.433102 1.160002 -0.165498
17 H 1.0000 0 1.008 4.668893 -0.070837 2.403053
18 H 1.0000 0 1.008 4.931660 -3.512233 -0.643274
19 H 1.0000 0 1.008 4.331185 -1.467246 -3.228726
20 H 1.0000 0 1.008 -0.035656 -1.768529 -2.822185
21 H 1.0000 0 1.008 0.602909 -4.532467 -1.032616
22 H 1.0000 0 1.008 0.904925 -1.757177 2.888614
23 H 1.0000 0 1.008 -3.418586 -1.679687 3.857023
24 H 1.0000 0 1.008 -3.040814 -4.232579 1.727180
25 H 1.0000 0 1.008 -6.786872 -1.983876 -0.053940
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505478645786 0.00000000 0.00000000
C 2 1 0 1.553084410954 116.29157739 0.00000000
C 3 2 1 1.563169364895 111.12561804 151.80032683
C 4 3 2 1.533987852876 112.48543968 219.01216027
C 5 4 3 1.545282565244 110.37798155 60.35919603
C 6 5 4 1.552912956240 112.54938526 318.20847972
C 7 6 5 1.538276687835 110.80568971 341.27764959
C 8 7 6 1.545021184464 114.22302750 191.82640479
C 1 2 3 1.349506276955 123.89451634 358.20787004
H 1 2 3 1.104491083595 116.20913332 178.47563601
H 2 1 3 1.115740099791 107.82494862 124.98952243
H 2 1 3 1.114536835245 108.43606327 235.86317668
H 3 2 1 1.111427223319 107.41815907 270.10511837
H 4 3 2 1.109526071798 109.81051961 94.75514219
H 4 3 2 1.113273429908 108.84978737 338.75810745
H 5 4 3 1.109085892490 110.85595535 183.04752739
H 5 4 3 1.112816010750 109.02406948 299.20413274
H 6 5 4 1.110533819686 109.61101352 194.70034961
H 6 5 4 1.111060214326 108.24735517 79.62878514
H 7 6 5 1.112315616176 109.64511325 101.95754715
H 7 6 5 1.109405840976 110.90875542 218.73756847
H 8 7 6 1.111339453728 106.34542091 308.20764767
H 9 8 7 1.115243963907 108.80833274 160.22444847
H 9 8 7 1.110743307683 109.61820158 45.44388988
H 10 1 2 1.103616595707 119.45988024 179.16954752
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.844942341002 0.00000000 0.00000000
C 2 1 0 2.934904199565 116.29157739 0.00000000
C 3 2 1 2.953962000587 111.12561804 151.80032683
C 4 3 2 2.898816934697 112.48543968 219.01216027
C 5 4 3 2.920160847835 110.37798155 60.35919603
C 6 5 4 2.934580197112 112.54938526 318.20847972
C 7 6 5 2.906921658203 110.80568971 341.27764959
C 8 7 6 2.919666909743 114.22302750 191.82640479
C 1 2 3 2.550197279453 123.89451634 358.20787004
H 1 2 3 2.087185665353 116.20913332 178.47563601
H 2 1 3 2.108443225238 107.82494862 124.98952243
H 2 1 3 2.106169384780 108.43606327 235.86317668
H 3 2 1 2.100293069858 107.41815907 270.10511837
H 4 3 2 2.096700414143 109.81051961 94.75514219
H 4 3 2 2.103781894698 108.84978737 338.75810745
H 5 4 3 2.095868595801 110.85595535 183.04752739
H 5 4 3 2.102917497761 109.02406948 299.20413274
H 6 5 4 2.098604781664 109.61101352 194.70034961
H 6 5 4 2.099599523373 108.24735517 79.62878514
H 7 6 5 2.101971889056 109.64511325 101.95754715
H 7 6 5 2.096473210817 110.90875542 218.73756847
H 8 7 6 2.100127209368 106.34542091 308.20764767
H 9 8 7 2.107505664294 108.80833274 160.22444847
H 9 8 7 2.099000656606 109.61820158 45.44388988
H 10 1 2 2.085533122736 119.45988024 179.16954752
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5565
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13963
la=0 lb=0: 1862 shell pairs
la=1 lb=0: 2104 shell pairs
la=1 lb=1: 619 shell pairs
la=2 lb=0: 588 shell pairs
la=2 lb=1: 339 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.74
MB left = 4085.26
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.171349881552 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.565e-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 ... 110281
Total number of batches ... 1738
Average number of points per batch ... 63
Average number of grid points per atom ... 4242
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: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8619976927836888 0.00e+00 6.15e-04 5.74e-03 1.99e-02 0.700 0.2
2 -389.8627883996350647 -7.91e-04 5.64e-04 5.25e-03 1.54e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8634004187400706 -6.12e-04 4.41e-04 3.98e-03 1.12e-02 0.700 0.2
4 -389.8638356074960711 -4.35e-04 1.09e-03 9.56e-03 7.98e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8648547395450805 -1.02e-03 4.53e-05 2.76e-04 1.32e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8648554034980407 -6.64e-07 3.99e-05 2.87e-04 6.58e-05 0.2
7 -389.8648555719669275 -1.68e-07 6.89e-06 4.90e-05 5.56e-06 0.2
8 -389.8648555726023233 -6.35e-10 3.79e-06 2.95e-05 8.01e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86485558115794 Eh -10608.76206 eV
Components:
Nuclear Repulsion : 555.17134988155249 Eh 15106.98045 eV
Electronic Energy : -945.03620546271043 Eh -25715.74251 eV
One Electron Energy: -1626.10075817590291 Eh -44248.45118 eV
Two Electron Energy: 681.06455271319248 Eh 18532.70866 eV
Virial components:
Potential Energy : -774.78876781231156 Eh -21083.07421 eV
Kinetic Energy : 384.92391223115368 Eh 10474.31216 eV
Virial Ratio : 2.01283615590771
DFT components:
N(Alpha) : 38.000052681395 electrons
N(Beta) : 38.000052681395 electrons
N(Total) : 76.000105362791 electrons
E(X) : -57.056586083547 Eh
E(C) : -2.516002009505 Eh
E(XC) : -59.572588093052 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.3540e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.9507e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.7892e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3167e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.0101e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2430e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028123014
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.892978594988
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000569208 0.000222393 -0.000199590
2 C : -0.000286552 0.000522364 -0.000175723
3 C : 0.000009973 0.000331296 0.000176178
4 C : 0.000373684 0.000447863 0.000023172
5 C : 0.000538935 0.000063293 0.000076833
6 C : 0.000454160 -0.000299152 -0.000214278
7 C : 0.000218183 -0.000513007 -0.000241780
8 C : -0.000027322 -0.000237930 0.000242093
9 C : -0.000339908 -0.000369257 0.000334891
10 C : -0.000590596 -0.000154992 0.000026054
11 H : -0.000116078 0.000045938 -0.000065793
12 H : -0.000088011 0.000147752 -0.000101347
13 H : -0.000079306 0.000148528 -0.000023406
14 H : 0.000000542 0.000126773 0.000110875
15 H : 0.000100317 0.000135350 0.000039595
16 H : 0.000103406 0.000121217 -0.000030524
17 H : 0.000128216 0.000028518 -0.000000771
18 H : 0.000145315 0.000016549 0.000040284
19 H : 0.000105004 -0.000086179 -0.000038520
20 H : 0.000107301 -0.000067504 -0.000086066
21 H : 0.000054465 -0.000127964 -0.000116629
22 H : 0.000046563 -0.000172395 -0.000061289
23 H : 0.000015519 -0.000083169 0.000104585
24 H : -0.000089297 -0.000081101 0.000122869
25 H : -0.000082976 -0.000119362 0.000067852
26 H : -0.000132329 -0.000045821 -0.000009561
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 ... 0.0018879412
RMS gradient ... 0.0002137672
MAX gradient ... 0.0005905959
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000486927 0.001440109 -0.002417316
2 C : 0.001218528 0.000254143 0.001370367
3 C : 0.000885758 -0.000235085 0.000125433
4 C : 0.001872584 0.001220907 -0.000945151
5 C : 0.003536683 0.001399883 -0.001177839
6 C : -0.002069443 -0.001549327 -0.000212788
7 C : 0.000118889 -0.002296815 0.001223313
8 C : 0.001990183 0.003003324 0.000980822
9 C : -0.001585945 -0.003146520 0.001814317
10 C : -0.001993702 -0.003285832 0.001587732
11 H : 0.000237067 0.000385743 -0.000668152
12 H : -0.001467479 0.001479177 -0.000066463
13 H : -0.001137273 0.000158841 -0.000649977
14 H : 0.000489287 -0.000362869 -0.000140519
15 H : -0.000769670 -0.000193719 0.000710385
16 H : -0.000329487 -0.000657232 -0.000562325
17 H : -0.000064219 -0.000144844 0.000541642
18 H : -0.000803079 -0.000037894 0.000860811
19 H : -0.000020648 -0.000283416 -0.000397307
20 H : 0.000263057 0.001022310 0.000174996
21 H : 0.001040342 0.000922179 -0.001130740
22 H : -0.000539489 0.000267316 0.000314680
23 H : -0.000000330 -0.001020693 -0.000552081
24 H : 0.000345737 0.000829194 -0.000315792
25 H : -0.000147432 0.000477292 -0.000061837
26 H : -0.000582991 0.000353828 -0.000406211
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0005565895 0.0003674071 0.0003727540
Norm of the Cartesian gradient ... 0.0106611237
RMS gradient ... 0.0012071345
MAX gradient ... 0.0035366833
-------
TIMINGS
-------
Total SCF gradient time .... 1.299 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.063 sec ( 4.8%)
RI-J Coulomb gradient .... 0.276 sec ( 21.2%)
XC gradient .... 0.918 sec ( 70.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26
Number of internal coordinates .... 143
Current Energy .... -389.892978595 Eh
Current gradient norm .... 0.010661124 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.311
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.776244396
Lowest eigenvalues of augmented Hessian:
-0.001985514 0.001295277 0.003788952 0.015544240 0.022956496
Length of the computed step .... 0.812156722
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.000861
iter: 5 x= -0.005282 g= 71.842592 f(x)= 0.075579
iter: 10 x= -0.005880 g= 28.629115 f(x)= 0.000000
The output lambda is .... -0.005880 (10 iterations)
The final length of the internal step .... 0.311111111
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0260164181
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0473708329 RMS(Int)= 0.0258807482
Iter 5: RMS(Cart)= 0.0000000219 RMS(Int)= 0.0000000160
done
Storing new coordinates .... done
The predicted energy change is .... -0.000796415
Previously predicted energy change .... -0.000363148
Actually observed energy change .... -0.000475510
Ratio of predicted to observed change .... 1.309412289
New trust radius .... 0.311111111
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004755101 0.0000050000 NO
RMS gradient 0.0007365458 0.0001000000 NO
MAX gradient 0.0036013543 0.0003000000 NO
RMS step 0.0260164181 0.0020000000 NO
MAX step 0.0874010383 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0074 Max(Angles) 1.12
Max(Dihed) 5.01 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) 1.5055 0.001473 -0.0035 1.5020
2. B(C 2,C 1) 1.5531 0.002488 -0.0074 1.5457
3. B(C 3,C 2) 1.5632 0.001795 -0.0053 1.5578
4. B(C 4,C 3) 1.5340 0.000931 -0.0011 1.5328
5. B(C 5,C 4) 1.5453 0.001590 -0.0018 1.5435
6. B(C 6,C 5) 1.5529 0.000003 0.0003 1.5532
7. B(C 7,C 2) 1.5516 0.000770 -0.0016 1.5499
8. B(C 7,C 6) 1.5383 0.000430 -0.0011 1.5372
9. B(C 8,C 7) 1.5450 0.003601 -0.0066 1.5384
10. B(C 9,C 8) 1.5065 0.001501 -0.0019 1.5045
11. B(C 9,C 0) 1.3495 0.003321 -0.0022 1.3474
12. B(H 10,C 0) 1.1045 0.000368 -0.0006 1.1039
13. B(H 11,C 1) 1.1157 -0.000261 0.0014 1.1172
14. B(H 12,C 1) 1.1145 0.000243 -0.0007 1.1138
15. B(H 13,C 2) 1.1114 -0.000341 0.0007 1.1121
16. B(H 14,C 3) 1.1095 -0.000014 0.0003 1.1098
17. B(H 15,C 3) 1.1133 0.000380 -0.0007 1.1126
18. B(H 16,C 4) 1.1091 -0.000248 0.0006 1.1097
19. B(H 17,C 4) 1.1128 0.000792 -0.0018 1.1110
20. B(H 18,C 5) 1.1105 0.000100 -0.0003 1.1102
21. B(H 19,C 5) 1.1111 0.000090 -0.0002 1.1109
22. B(H 20,C 6) 1.1123 0.000767 -0.0014 1.1109
23. B(H 21,C 6) 1.1094 -0.000175 0.0005 1.1100
24. B(H 22,C 7) 1.1113 -0.000167 0.0004 1.1117
25. B(H 23,C 8) 1.1152 -0.000200 0.0004 1.1157
26. B(H 24,C 8) 1.1107 -0.000466 0.0014 1.1121
27. B(H 25,C 9) 1.1036 0.000383 -0.0005 1.1031
28. A(C 1,C 0,H 10) 116.21 -0.000726 0.38 116.59
29. A(C 9,C 0,H 10) 119.90 0.000504 0.08 119.97
30. A(C 1,C 0,C 9) 123.89 0.000223 -0.47 123.42
31. A(H 11,C 1,H 12) 103.00 -0.000795 0.44 103.44
32. A(C 2,C 1,H 12) 109.71 0.001100 -0.22 109.49
33. A(C 2,C 1,H 11) 110.72 0.000876 -0.38 110.35
34. A(C 0,C 1,H 11) 107.82 -0.001062 0.51 108.34
35. A(C 0,C 1,C 2) 116.29 0.000731 -1.12 115.17
36. A(C 0,C 1,H 12) 108.44 -0.001093 0.97 109.40
37. A(C 7,C 2,H 13) 106.08 -0.000026 0.26 106.35
38. A(C 1,C 2,H 13) 107.42 -0.000190 0.11 107.53
39. A(C 3,C 2,H 13) 108.31 -0.000236 0.56 108.86
40. A(C 1,C 2,C 7) 112.59 -0.000462 -0.65 111.94
41. A(C 1,C 2,C 3) 111.13 0.000732 -0.16 110.96
42. A(C 3,C 2,C 7) 111.03 0.000133 -0.06 110.97
43. A(H 14,C 3,H 15) 106.31 0.000899 -0.79 105.51
44. A(C 4,C 3,H 15) 108.08 -0.000344 0.10 108.18
45. A(C 2,C 3,H 14) 109.81 -0.000510 0.54 110.35
46. A(C 2,C 3,C 4) 112.49 0.000003 0.01 112.50
47. A(C 4,C 3,H 14) 111.08 0.000166 0.01 111.09
48. A(C 2,C 3,H 15) 108.85 -0.000163 0.07 108.92
49. A(C 5,C 4,H 16) 110.43 0.000613 -0.19 110.24
50. A(C 3,C 4,H 16) 110.86 0.000471 -0.40 110.45
51. A(C 3,C 4,C 5) 110.38 -0.000879 0.37 110.75
52. A(H 16,C 4,H 17) 105.87 0.000159 -0.26 105.60
53. A(C 5,C 4,H 17) 110.18 -0.000115 0.06 110.24
54. A(C 3,C 4,H 17) 109.02 -0.000213 0.42 109.45
55. A(C 4,C 5,C 6) 112.55 0.000845 -0.08 112.47
56. A(H 18,C 5,H 19) 105.90 0.000193 -0.22 105.68
57. A(C 6,C 5,H 19) 109.70 0.000451 0.12 109.82
58. A(C 4,C 5,H 19) 108.25 -0.001112 0.61 108.86
59. A(C 6,C 5,H 18) 110.58 -0.000602 -0.18 110.40
60. A(C 4,C 5,H 18) 109.61 0.000175 -0.26 109.35
61. A(H 20,C 6,H 21) 106.05 0.000558 -0.42 105.62
62. A(C 5,C 6,H 21) 110.91 0.000509 -0.23 110.67
63. A(C 7,C 6,H 20) 109.26 0.000604 -0.08 109.18
64. A(C 5,C 6,H 20) 109.65 -0.000954 0.79 110.43
65. A(C 7,C 6,H 21) 110.06 -0.000633 0.16 110.22
66. A(C 5,C 6,C 7) 110.81 -0.000060 -0.20 110.61
67. A(C 8,C 7,H 22) 105.87 -0.000305 0.09 105.96
68. A(C 6,C 7,H 22) 106.35 -0.000365 0.34 106.69
69. A(C 2,C 7,H 22) 107.94 0.000516 -0.29 107.65
70. A(C 6,C 7,C 8) 114.22 -0.000118 0.41 114.63
71. A(C 2,C 7,C 8) 112.41 0.000419 -0.43 111.98
72. A(C 2,C 7,C 6) 109.62 -0.000154 -0.11 109.52
73. A(H 23,C 8,H 24) 105.40 0.000180 -0.33 105.06
74. A(C 7,C 8,C 9) 113.38 0.000502 0.01 113.38
75. A(C 9,C 8,H 24) 110.43 -0.000245 0.03 110.46
76. A(C 7,C 8,H 24) 109.62 0.000129 -0.12 109.49
77. A(C 9,C 8,H 23) 108.89 0.000116 0.02 108.91
78. A(C 7,C 8,H 23) 108.81 -0.000716 0.38 109.19
79. A(C 0,C 9,C 8) 121.78 -0.001046 0.26 122.04
80. A(C 8,C 9,H 25) 118.76 0.001255 -0.45 118.31
81. A(C 0,C 9,H 25) 119.46 -0.000210 0.18 119.64
82. D(C 2,C 1,C 0,H 10) 178.48 0.000157 -3.30 175.17
83. D(H 11,C 1,C 0,H 10) -56.53 0.000989 -4.21 -60.74
84. D(H 11,C 1,C 0,C 9) 123.20 0.001377 -5.01 118.19
85. D(C 2,C 1,C 0,C 9) -1.79 0.000545 -4.10 -5.89
86. D(H 12,C 1,C 0,C 9) -125.93 -0.000565 -3.79 -129.72
87. D(C 7,C 2,C 1,H 12) 150.01 -0.000644 4.55 154.56
88. D(C 3,C 2,C 1,C 0) 151.80 -0.000240 3.54 155.34
89. D(C 3,C 2,C 1,H 11) 28.30 -0.000103 4.03 32.33
90. D(C 7,C 2,C 1,H 11) -96.97 -0.000498 4.76 -92.22
91. D(C 3,C 2,C 1,H 12) -84.72 -0.000248 3.83 -80.89
92. D(C 7,C 2,C 1,C 0) 26.53 -0.000635 4.26 30.79
93. D(H 14,C 3,C 2,C 1) 94.76 -0.000254 2.32 97.07
94. D(C 4,C 3,C 2,C 7) -14.85 -0.000367 1.73 -13.12
95. D(C 4,C 3,C 2,C 1) -140.99 -0.000416 2.74 -138.24
96. D(C 4,C 3,C 2,H 13) 101.25 -0.000464 2.34 103.58
97. D(H 14,C 3,C 2,H 13) -23.01 -0.000301 1.91 -21.10
98. D(H 14,C 3,C 2,C 7) -139.10 -0.000204 1.30 -137.80
99. D(H 16,C 4,C 3,H 14) -53.40 -0.000397 -1.18 -54.58
100. D(C 5,C 4,C 3,H 15) -59.83 0.000081 -1.80 -61.64
101. D(H 16,C 4,C 3,C 2) -176.95 0.000144 -1.91 -178.87
102. D(C 5,C 4,C 3,H 14) -176.09 -0.000892 -0.90 -176.99
103. D(C 5,C 4,C 3,C 2) 60.36 -0.000351 -1.63 58.73
104. D(H 16,C 4,C 3,H 15) 62.85 0.000576 -2.08 60.77
105. D(H 18,C 5,C 4,H 17) -44.84 -0.000687 1.48 -43.36
106. D(H 18,C 5,C 4,H 16) 71.77 -0.000195 1.08 72.84
107. D(H 18,C 5,C 4,C 3) -165.30 0.000220 0.68 -164.62
108. D(C 6,C 5,C 4,H 17) 78.67 -0.000742 1.02 79.69
109. D(C 6,C 5,C 4,H 16) -164.73 -0.000250 0.62 -164.11
110. D(C 6,C 5,C 4,C 3) -41.79 0.000165 0.22 -41.57
111. D(C 7,C 6,C 5,H 18) 104.24 0.000242 0.17 104.41
112. D(C 7,C 6,C 5,C 4) -18.72 -0.000147 0.67 -18.05
113. D(H 20,C 6,C 5,H 19) -18.63 0.000484 0.16 -18.47
114. D(H 20,C 6,C 5,H 18) -135.08 0.000333 0.45 -134.62
115. D(H 20,C 6,C 5,C 4) 101.96 -0.000056 0.96 102.92
116. D(C 7,C 6,C 5,H 19) -139.31 0.000393 -0.13 -139.44
117. D(C 8,C 7,C 6,H 20) 70.92 0.001201 -1.82 69.10
118. D(C 8,C 7,C 6,C 5) -168.17 0.000370 -1.01 -169.19
119. D(C 2,C 7,C 6,H 21) -172.32 0.000194 -0.99 -173.31
120. D(C 2,C 7,C 6,H 20) -56.26 0.000857 -1.46 -57.72
121. D(C 2,C 7,C 6,C 5) 64.65 0.000026 -0.66 63.99
122. D(C 8,C 7,C 2,H 13) 68.32 0.000238 -1.80 66.52
123. D(C 8,C 7,C 2,C 3) -174.22 0.000011 -1.01 -175.23
124. D(C 8,C 7,C 2,C 1) -48.90 0.000732 -1.78 -50.68
125. D(C 6,C 7,C 2,H 13) -163.49 0.000282 -1.69 -165.18
126. D(C 6,C 7,C 2,C 3) -46.03 0.000056 -0.90 -46.93
127. D(C 8,C 7,C 6,H 21) -45.14 0.000538 -1.35 -46.49
128. D(C 6,C 7,C 2,C 1) 79.29 0.000777 -1.67 77.62
129. D(H 23,C 8,C 7,H 22) 43.57 0.000806 -2.33 41.23
130. D(H 23,C 8,C 7,C 6) 160.22 0.000098 -1.62 158.60
131. D(H 23,C 8,C 7,C 2) -74.05 0.000145 -1.81 -75.86
132. D(C 9,C 8,C 7,H 22) 164.88 0.000776 -2.04 162.84
133. D(C 9,C 8,C 7,C 6) -78.46 0.000068 -1.33 -79.79
134. D(C 9,C 8,C 7,C 2) 47.27 0.000114 -1.52 45.75
135. D(H 25,C 9,C 8,H 23) -81.10 -0.000229 2.46 -78.64
136. D(H 25,C 9,C 8,C 7) 157.62 0.000268 1.97 159.59
137. D(C 0,C 9,C 8,H 24) -146.52 -0.000114 2.06 -144.47
138. D(C 0,C 9,C 8,H 23) 98.21 -0.000262 2.42 100.63
139. D(C 0,C 9,C 8,C 7) -23.07 0.000235 1.93 -21.14
140. D(H 25,C 9,C 0,H 10) -1.11 0.000158 -0.13 -1.24
141. D(H 25,C 9,C 0,C 1) 179.17 -0.000240 0.70 179.87
142. D(C 8,C 9,C 0,H 10) 179.59 0.000180 -0.09 179.50
143. D(C 8,C 9,C 0,C 1) -0.14 -0.000218 0.75 0.61
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.391 %)
Internal coordinates : 0.000 s ( 0.488 %)
B/P matrices and projection : 0.002 s (34.093 %)
Hessian update/contruction : 0.000 s ( 6.301 %)
Making the step : 0.003 s (46.662 %)
Converting the step to Cartesian: 0.000 s ( 2.638 %)
Storing new data : 0.000 s ( 0.456 %)
Checking convergence : 0.000 s ( 0.554 %)
Final printing : 0.001 s ( 8.417 %)
Total time : 0.006 s
Time for energy+gradient : 6.218 s
Time for complete geometry iter : 6.790 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 15 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.437021 0.669403 -0.521473
C -1.155374 1.449939 -0.455070
C -0.082772 0.901349 0.515328
C 1.339371 1.363340 0.076584
C 2.389978 0.254988 0.197814
C 2.002911 -0.966094 -0.661766
C 0.489631 -1.303980 -0.576358
C -0.150517 -0.643289 0.655559
C -1.573443 -1.134395 0.971461
C -2.633328 -0.500975 0.114119
H -3.240292 1.095670 -1.147357
H -0.737212 1.523374 -1.488439
H -1.385224 2.507572 -0.191940
H -0.299830 1.315335 1.524432
H 1.643555 2.263300 0.650321
H 1.299576 1.687865 -0.986867
H 3.388384 0.634032 -0.103774
H 2.492222 -0.042193 1.263457
H 2.611585 -1.840728 -0.350190
H 2.284533 -0.764854 -1.717344
H -0.038351 -0.956342 -1.489918
H 0.338314 -2.403050 -0.542530
H 0.472179 -0.928175 1.531357
H -1.803300 -0.924700 2.042863
H -1.610962 -2.242069 0.879349
H -3.604615 -1.015321 0.019872
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.605301 1.264988 -0.985440
1 C 6.0000 0 12.011 -2.183340 2.739987 -0.859957
2 C 6.0000 0 12.011 -0.156416 1.703303 0.973829
3 C 6.0000 0 12.011 2.531045 2.576338 0.144722
4 C 6.0000 0 12.011 4.516403 0.481858 0.373815
5 C 6.0000 0 12.011 3.784953 -1.825654 -1.250557
6 C 6.0000 0 12.011 0.925269 -2.464165 -1.089159
7 C 6.0000 0 12.011 -0.284437 -1.215640 1.238827
8 C 6.0000 0 12.011 -2.973376 -2.143695 1.835795
9 C 6.0000 0 12.011 -4.976269 -0.946706 0.215655
10 H 1.0000 0 1.008 -6.123264 2.070516 -2.168190
11 H 1.0000 0 1.008 -1.393128 2.878760 -2.812741
12 H 1.0000 0 1.008 -2.617695 4.738624 -0.362714
13 H 1.0000 0 1.008 -0.566597 2.485622 2.880759
14 H 1.0000 0 1.008 3.105869 4.277018 1.228929
15 H 1.0000 0 1.008 2.455843 3.189603 -1.864908
16 H 1.0000 0 1.008 6.403118 1.198146 -0.196104
17 H 1.0000 0 1.008 4.709616 -0.079733 2.387587
18 H 1.0000 0 1.008 4.935181 -3.478472 -0.661764
19 H 1.0000 0 1.008 4.317141 -1.445364 -3.245310
20 H 1.0000 0 1.008 -0.072473 -1.807225 -2.815538
21 H 1.0000 0 1.008 0.639320 -4.541106 -1.025233
22 H 1.0000 0 1.008 0.892289 -1.753997 2.893845
23 H 1.0000 0 1.008 -3.407743 -1.747431 3.860452
24 H 1.0000 0 1.008 -3.044277 -4.236896 1.661728
25 H 1.0000 0 1.008 -6.811735 -1.918678 0.037553
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502086505543 0.00000000 0.00000000
C 2 1 0 1.546964124650 115.78918948 0.00000000
C 3 2 1 1.558339450539 110.54949970 155.56056276
C 4 3 2 1.531963865293 112.89771685 221.59109342
C 5 4 3 1.542641465994 110.88592391 58.82879560
C 6 5 4 1.552892896640 112.71169933 318.36840211
C 7 6 5 1.537504980568 110.87332353 341.99395011
C 8 7 6 1.538081910043 114.36453660 191.07217133
C 1 2 3 1.346216551488 123.73215852 354.18304473
H 1 2 3 1.103937947719 116.44069937 175.18972009
H 2 1 3 1.117185437038 108.21813930 124.14332096
H 2 1 3 1.113847889388 109.13403952 236.11855863
H 3 2 1 1.112110404237 107.56894532 274.29659164
H 4 3 2 1.109789126132 110.18141005 96.90535215
H 4 3 2 1.112577055819 108.84123531 341.66210746
H 5 4 3 1.109704697736 110.38833493 181.19992398
H 5 4 3 1.111019795354 109.42268926 297.02452789
H 6 5 4 1.110201656788 109.24771677 195.33925682
H 6 5 4 1.110879217390 108.81246868 80.40807591
H 7 6 5 1.110949919875 110.47606327 103.02073695
H 7 6 5 1.109953178686 110.48592501 219.59220162
H 8 7 6 1.111725438009 106.73113346 307.87122204
H 9 8 7 1.115665436820 109.13691920 158.50816378
H 9 8 7 1.112130859569 109.40340257 44.06650048
H 10 1 2 1.103101150918 119.56611331 179.83242455
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.838532124935 0.00000000 0.00000000
C 2 1 0 2.923338534591 115.78918948 0.00000000
C 3 2 1 2.944834785205 110.54949970 155.56056276
C 4 3 2 2.894992152466 112.89771685 221.59109342
C 5 4 3 2.915169893560 110.88592391 58.82879560
C 6 5 4 2.934542289961 112.71169933 318.36840211
C 7 6 5 2.905463342813 110.87332353 341.99395011
C 8 7 6 2.906553581520 114.36453660 191.07217133
C 1 2 3 2.543980599265 123.73215852 354.18304473
H 1 2 3 2.086140390033 116.44069937 175.18972009
H 2 1 3 2.111174516807 108.21813930 124.14332096
H 2 1 3 2.104867465790 109.13403952 236.11855863
H 3 2 1 2.101584094693 107.56894532 274.29659164
H 4 3 2 2.097197514794 110.18141005 96.90535215
H 4 3 2 2.102465938383 108.84123531 341.66210746
H 5 4 3 2.097037968247 110.38833493 181.19992398
H 5 4 3 2.099523142584 109.42268926 297.02452789
H 6 5 4 2.097977084755 109.24771677 195.33925682
H 6 5 4 2.099257488731 108.81246868 80.40807591
H 7 6 5 2.099391097066 110.47606327 103.02073695
H 7 6 5 2.097507529191 110.48592501 219.59220162
H 8 7 6 2.100856613951 106.73113346 307.87122204
H 9 8 7 2.108302132672 109.13691920 158.50816378
H 9 8 7 2.101622749668 109.40340257 44.06650048
H 10 1 2 2.084559073249 119.56611331 179.83242455
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5563
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13986
la=0 lb=0: 1862 shell pairs
la=1 lb=0: 2102 shell pairs
la=1 lb=1: 619 shell pairs
la=2 lb=0: 588 shell pairs
la=2 lb=1: 339 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.74
MB left = 4085.26
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.020060439039 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.533e-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 ... 110274
Total number of batches ... 1737
Average number of points per batch ... 63
Average number of grid points per atom ... 4241
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: 29.3 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: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8631440562235184 0.00e+00 5.82e-04 5.95e-03 1.83e-02 0.700 0.2
2 -389.8638161929744683 -6.72e-04 5.36e-04 5.44e-03 1.42e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8643361962456311 -5.20e-04 4.18e-04 4.13e-03 1.03e-02 0.700 0.2
4 -389.8647059509316932 -3.70e-04 1.04e-03 9.92e-03 7.35e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8655725504336260 -8.67e-04 4.57e-05 2.54e-04 1.24e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8655732106851701 -6.60e-07 4.22e-05 2.72e-04 7.75e-05 0.2
7 -389.8655733512708821 -1.41e-07 1.69e-05 8.87e-05 2.15e-05 0.2
8 -389.8655733848706859 -3.36e-08 1.11e-05 7.14e-05 2.11e-05 0.2
9 -389.8655734033666249 -1.85e-08 2.60e-06 2.02e-05 3.66e-06 0.2
10 -389.8655733943998030 8.97e-09 1.64e-06 1.56e-05 9.99e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86557340092372 Eh -10608.78159 eV
Components:
Nuclear Repulsion : 556.02006043903873 Eh 15130.07504 eV
Electronic Energy : -945.88563383996245 Eh -25738.85663 eV
One Electron Energy: -1627.78433912583705 Eh -44294.26374 eV
Two Electron Energy: 681.89870528587460 Eh 18555.40711 eV
Virial components:
Potential Energy : -774.84129498883203 Eh -21084.50355 eV
Kinetic Energy : 384.97572158790825 Eh 10475.72196 eV
Virial Ratio : 2.01270171478047
DFT components:
N(Alpha) : 38.000064526708 electrons
N(Beta) : 38.000064526708 electrons
N(Total) : 76.000129053415 electrons
E(X) : -57.069139488317 Eh
E(C) : -2.517169879971 Eh
E(XC) : -59.586309368288 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.9668e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5553e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6419e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2438e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.9937e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.9113e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028181529
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.893754929595
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000567891 0.000225625 -0.000196222
2 C : -0.000282304 0.000516873 -0.000189438
3 C : 0.000004572 0.000329076 0.000175881
4 C : 0.000371561 0.000453188 0.000033342
5 C : 0.000544652 0.000064563 0.000077448
6 C : 0.000460150 -0.000300633 -0.000215820
7 C : 0.000216393 -0.000515979 -0.000242017
8 C : -0.000029910 -0.000239465 0.000240507
9 C : -0.000340562 -0.000371148 0.000333127
10 C : -0.000590824 -0.000148889 0.000032137
11 H : -0.000116891 0.000047059 -0.000064043
12 H : -0.000090113 0.000145742 -0.000104921
13 H : -0.000077434 0.000148493 -0.000028112
14 H : -0.000002170 0.000125216 0.000109676
15 H : 0.000099869 0.000135405 0.000043609
16 H : 0.000101768 0.000124209 -0.000027386
17 H : 0.000128312 0.000029071 -0.000001193
18 H : 0.000145839 0.000016191 0.000041139
19 H : 0.000105619 -0.000085424 -0.000039138
20 H : 0.000108950 -0.000068051 -0.000087769
21 H : 0.000052618 -0.000129008 -0.000117189
22 H : 0.000047057 -0.000172676 -0.000061150
23 H : 0.000015482 -0.000083316 0.000105211
24 H : -0.000089013 -0.000081814 0.000123002
25 H : -0.000082986 -0.000119995 0.000066416
26 H : -0.000132743 -0.000044313 -0.000007098
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 ... 0.0018918927
RMS gradient ... 0.0002142147
MAX gradient ... 0.0005908243
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000321121 -0.001111489 0.000076099
2 C : 0.000622356 -0.000414052 0.001350539
3 C : 0.000547992 0.000976268 0.000109625
4 C : 0.000152750 -0.000905853 -0.000900543
5 C : 0.001251633 0.000227706 -0.000027187
6 C : -0.001261730 -0.000380654 0.000383073
7 C : 0.000021772 -0.000762810 0.000015455
8 C : -0.000711731 0.000724872 -0.000424518
9 C : -0.000403747 -0.000224433 0.000245490
10 C : -0.000142562 -0.000197174 0.000448280
11 H : 0.000481731 0.000226797 -0.000437600
12 H : -0.000209758 0.001092528 -0.000558172
13 H : -0.000594013 -0.000104925 0.000017973
14 H : 0.000204062 -0.000168991 0.000202245
15 H : -0.000670122 0.000201285 -0.000147242
16 H : -0.000249400 0.000007603 0.000117832
17 H : -0.000021932 0.000037085 0.000226324
18 H : -0.000094153 0.000239699 -0.000181188
19 H : -0.000054204 0.000040245 -0.000216439
20 H : 0.000377738 0.000275767 0.000140923
21 H : 0.000306304 -0.000001628 -0.000010414
22 H : -0.000100901 -0.000012022 -0.000135319
23 H : -0.000337757 -0.000421166 0.000020846
24 H : 0.000228412 0.000536305 -0.000058359
25 H : 0.000286978 -0.000035053 -0.000017014
26 H : 0.000049160 0.000154089 -0.000240709
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0004188466 0.0002838210 0.0006136669
Norm of the Cartesian gradient ... 0.0041150266
RMS gradient ... 0.0004659350
MAX gradient ... 0.0013505388
-------
TIMINGS
-------
Total SCF gradient time .... 1.538 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.066 sec ( 4.3%)
RI-J Coulomb gradient .... 0.292 sec ( 19.0%)
XC gradient .... 1.132 sec ( 73.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.893754930 Eh
Current gradient norm .... 0.004115027 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.311
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.733064746
Lowest eigenvalues of augmented Hessian:
-0.001505958 0.001549941 0.004139125 0.015430607 0.022186237
Length of the computed step .... 0.927829181
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.000850
iter: 5 x= -0.004567 g= 74.065702 f(x)= 0.053350
iter: 10 x= -0.004846 g= 38.062340 f(x)= 0.000000
The output lambda is .... -0.004846 (10 iterations)
The final length of the internal step .... 0.311111111
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0260164181
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0516723489 RMS(Int)= 0.7417265125
Iter 5: RMS(Cart)= 0.0000000238 RMS(Int)= 0.0000000166
done
Storing new coordinates .... done
The predicted energy change is .... -0.000507543
Previously predicted energy change .... -0.000796415
Actually observed energy change .... -0.000776335
Ratio of predicted to observed change .... 0.974786318
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0007763346 0.0000050000 NO
RMS gradient 0.0002806781 0.0001000000 NO
MAX gradient 0.0008746863 0.0003000000 NO
RMS step 0.0260164181 0.0020000000 NO
MAX step 0.0783941931 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0024 Max(Angles) 0.41
Max(Dihed) 4.49 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 -0.000170 -0.0005 1.5016
2. B(C 2,C 1) 1.5470 -0.000563 -0.0024 1.5446
3. B(C 3,C 2) 1.5583 -0.000345 0.0004 1.5587
4. B(C 4,C 3) 1.5320 0.000296 -0.0001 1.5318
5. B(C 5,C 4) 1.5426 0.000413 -0.0012 1.5414
6. B(C 6,C 5) 1.5529 -0.000128 0.0007 1.5536
7. B(C 7,C 2) 1.5525 0.000219 -0.0009 1.5516
8. B(C 7,C 6) 1.5375 0.000236 -0.0006 1.5369
9. B(C 8,C 7) 1.5381 -0.000192 -0.0005 1.5376
10. B(C 9,C 8) 1.5032 -0.000362 0.0001 1.5033
11. B(C 9,C 0) 1.3462 -0.000232 -0.0000 1.3462
12. B(H 10,C 0) 1.1039 -0.000013 -0.0000 1.1039
13. B(H 11,C 1) 1.1172 0.000508 -0.0002 1.1170
14. B(H 12,C 1) 1.1138 0.000031 -0.0003 1.1136
15. B(H 13,C 2) 1.1121 0.000082 -0.0000 1.1121
16. B(H 14,C 3) 1.1098 -0.000095 0.0002 1.1100
17. B(H 15,C 3) 1.1126 -0.000108 0.0001 1.1126
18. B(H 16,C 4) 1.1097 -0.000071 0.0002 1.1099
19. B(H 17,C 4) 1.1110 -0.000241 0.0001 1.1111
20. B(H 18,C 5) 1.1102 -0.000121 0.0001 1.1103
21. B(H 19,C 5) 1.1109 0.000012 -0.0001 1.1108
22. B(H 20,C 6) 1.1109 -0.000133 0.0001 1.1110
23. B(H 21,C 6) 1.1100 0.000021 0.0000 1.1100
24. B(H 22,C 7) 1.1117 -0.000067 0.0001 1.1118
25. B(H 23,C 8) 1.1157 -0.000007 0.0000 1.1157
26. B(H 24,C 8) 1.1121 0.000027 0.0004 1.1125
27. B(H 25,C 9) 1.1031 -0.000096 0.0002 1.1033
28. A(C 1,C 0,H 10) 116.44 -0.000875 0.20 116.64
29. A(C 9,C 0,H 10) 119.82 0.000320 -0.05 119.77
30. A(C 1,C 0,C 9) 123.73 0.000557 -0.15 123.58
31. A(H 11,C 1,H 12) 103.49 -0.000336 0.16 103.65
32. A(C 2,C 1,H 12) 109.37 0.000484 -0.10 109.27
33. A(C 2,C 1,H 11) 110.12 0.000378 -0.17 109.95
34. A(C 0,C 1,H 11) 108.22 -0.000169 0.10 108.32
35. A(C 0,C 1,C 2) 115.79 -0.000128 -0.32 115.47
36. A(C 0,C 1,H 12) 109.13 -0.000264 0.41 109.55
37. A(C 7,C 2,H 13) 106.25 0.000092 0.04 106.29
38. A(C 1,C 2,H 13) 107.57 0.000097 -0.03 107.54
39. A(C 3,C 2,H 13) 108.86 0.000034 0.20 109.05
40. A(C 1,C 2,C 7) 112.29 -0.000189 -0.36 111.92
41. A(C 1,C 2,C 3) 110.55 -0.000245 0.11 110.65
42. A(C 3,C 2,C 7) 111.11 0.000228 0.07 111.18
43. A(H 14,C 3,H 15) 105.51 0.000015 -0.16 105.35
44. A(C 4,C 3,H 15) 108.13 0.000324 -0.06 108.08
45. A(C 2,C 3,H 14) 110.18 -0.000409 0.27 110.45
46. A(C 2,C 3,C 4) 112.90 0.000044 0.08 112.98
47. A(C 4,C 3,H 14) 110.97 0.000249 -0.18 110.79
48. A(C 2,C 3,H 15) 108.84 -0.000219 0.03 108.87
49. A(C 5,C 4,H 16) 110.16 0.000290 -0.14 110.02
50. A(C 3,C 4,H 16) 110.39 0.000184 -0.21 110.18
51. A(C 3,C 4,C 5) 110.89 -0.000363 0.25 111.14
52. A(H 16,C 4,H 17) 105.62 -0.000118 -0.06 105.56
53. A(C 5,C 4,H 17) 110.23 0.000178 -0.04 110.20
54. A(C 3,C 4,H 17) 109.42 -0.000156 0.17 109.59
55. A(C 4,C 5,C 6) 112.71 0.000577 -0.05 112.66
56. A(H 18,C 5,H 19) 105.69 -0.000214 0.01 105.70
57. A(C 6,C 5,H 19) 109.80 0.000464 0.02 109.82
58. A(C 4,C 5,H 19) 108.81 -0.000650 0.16 108.97
59. A(C 6,C 5,H 18) 110.33 -0.000165 -0.04 110.29
60. A(C 4,C 5,H 18) 109.25 -0.000072 -0.12 109.12
61. A(H 20,C 6,H 21) 105.67 -0.000112 -0.06 105.61
62. A(C 5,C 6,H 21) 110.49 0.000226 -0.07 110.42
63. A(C 7,C 6,H 20) 109.06 0.000245 -0.06 109.00
64. A(C 5,C 6,H 20) 110.48 -0.000218 0.19 110.67
65. A(C 7,C 6,H 21) 110.14 0.000222 -0.07 110.07
66. A(C 5,C 6,C 7) 110.87 -0.000346 0.06 110.93
67. A(C 8,C 7,H 22) 105.94 -0.000687 0.15 106.08
68. A(C 6,C 7,H 22) 106.73 0.000251 0.13 106.86
69. A(C 2,C 7,H 22) 107.56 0.000271 0.01 107.56
70. A(C 6,C 7,C 8) 114.36 -0.000197 0.13 114.49
71. A(C 2,C 7,C 8) 112.12 0.000212 -0.20 111.93
72. A(C 2,C 7,C 6) 109.69 0.000152 -0.17 109.53
73. A(H 23,C 8,H 24) 105.06 0.000104 -0.19 104.87
74. A(C 7,C 8,C 9) 113.62 -0.000086 0.26 113.88
75. A(C 9,C 8,H 24) 110.41 0.000297 -0.13 110.28
76. A(C 7,C 8,H 24) 109.40 -0.000296 0.01 109.41
77. A(C 9,C 8,H 23) 108.86 0.000182 -0.10 108.76
78. A(C 7,C 8,H 23) 109.14 -0.000188 0.12 109.25
79. A(C 0,C 9,C 8) 122.19 -0.000394 0.30 122.50
80. A(C 8,C 9,H 25) 118.23 0.000461 -0.29 117.94
81. A(C 0,C 9,H 25) 119.57 -0.000067 -0.02 119.55
82. D(C 2,C 1,C 0,H 10) 175.19 0.000223 -3.32 171.87
83. D(H 11,C 1,C 0,H 10) -60.67 0.000496 -3.70 -64.37
84. D(H 11,C 1,C 0,C 9) 118.33 0.000642 -4.27 114.05
85. D(C 2,C 1,C 0,C 9) -5.82 0.000370 -3.89 -9.71
86. D(H 12,C 1,C 0,C 9) -129.70 0.000033 -3.86 -133.56
87. D(C 7,C 2,C 1,H 12) 154.61 -0.000485 4.46 159.08
88. D(C 3,C 2,C 1,C 0) 155.56 -0.000458 4.13 159.70
89. D(C 3,C 2,C 1,H 11) 32.41 -0.000444 4.39 36.81
90. D(C 7,C 2,C 1,H 11) -92.30 -0.000417 4.49 -87.81
91. D(C 3,C 2,C 1,H 12) -80.68 -0.000512 4.37 -76.31
92. D(C 7,C 2,C 1,C 0) 30.85 -0.000432 4.23 35.08
93. D(H 14,C 3,C 2,C 1) 96.91 -0.000287 2.80 99.70
94. D(C 4,C 3,C 2,C 7) -13.03 -0.000499 2.46 -10.57
95. D(C 4,C 3,C 2,C 1) -138.41 -0.000240 2.82 -135.59
96. D(C 4,C 3,C 2,H 13) 103.64 -0.000235 2.69 106.33
97. D(H 14,C 3,C 2,H 13) -21.04 -0.000282 2.66 -18.38
98. D(H 14,C 3,C 2,C 7) -137.72 -0.000545 2.44 -135.28
99. D(H 16,C 4,C 3,H 14) -54.54 -0.000167 -1.02 -55.56
100. D(C 5,C 4,C 3,H 15) -61.65 -0.000074 -1.19 -62.84
101. D(H 16,C 4,C 3,C 2) -178.80 0.000147 -1.30 -180.10
102. D(C 5,C 4,C 3,H 14) -176.91 -0.000415 -0.86 -177.78
103. D(C 5,C 4,C 3,C 2) 58.83 -0.000100 -1.14 57.68
104. D(H 16,C 4,C 3,H 15) 60.72 0.000173 -1.35 59.38
105. D(H 18,C 5,C 4,H 17) -43.33 -0.000163 -0.62 -43.95
106. D(H 18,C 5,C 4,H 16) 72.84 -0.000030 -0.79 72.04
107. D(H 18,C 5,C 4,C 3) -164.66 0.000156 -0.98 -165.65
108. D(C 6,C 5,C 4,H 17) 79.70 -0.000031 -0.77 78.93
109. D(C 6,C 5,C 4,H 16) -164.13 0.000103 -0.94 -165.07
110. D(C 6,C 5,C 4,C 3) -41.63 0.000289 -1.13 -42.76
111. D(C 7,C 6,C 5,H 18) 104.42 0.000154 1.40 105.82
112. D(C 7,C 6,C 5,C 4) -18.01 -0.000038 1.60 -16.41
113. D(H 20,C 6,C 5,H 19) -18.46 0.000004 1.49 -16.97
114. D(H 20,C 6,C 5,H 18) -134.56 0.000087 1.49 -133.06
115. D(H 20,C 6,C 5,C 4) 103.02 -0.000106 1.69 104.71
116. D(C 7,C 6,C 5,H 19) -139.49 0.000072 1.40 -138.09
117. D(C 8,C 7,C 6,H 20) 69.21 0.000282 -0.86 68.36
118. D(C 8,C 7,C 6,C 5) -168.93 -0.000051 -0.61 -169.54
119. D(C 2,C 7,C 6,H 21) -173.28 -0.000106 -0.40 -173.68
120. D(C 2,C 7,C 6,H 20) -57.74 0.000023 -0.54 -58.29
121. D(C 2,C 7,C 6,C 5) 64.11 -0.000310 -0.30 63.81
122. D(C 8,C 7,C 2,H 13) 66.58 0.000083 -1.98 64.60
123. D(C 8,C 7,C 2,C 3) -175.16 0.000302 -1.68 -176.84
124. D(C 8,C 7,C 2,C 1) -50.76 0.000012 -1.77 -52.53
125. D(C 6,C 7,C 2,H 13) -165.21 0.000108 -2.14 -167.35
126. D(C 6,C 7,C 2,C 3) -46.95 0.000326 -1.83 -48.78
127. D(C 8,C 7,C 6,H 21) -46.33 0.000153 -0.71 -47.03
128. D(C 6,C 7,C 2,C 1) 77.45 0.000037 -1.92 75.53
129. D(H 23,C 8,C 7,H 22) 41.25 0.000269 -1.56 39.69
130. D(H 23,C 8,C 7,C 6) 158.51 0.000019 -1.28 157.23
131. D(H 23,C 8,C 7,C 2) -75.80 0.000245 -1.58 -77.38
132. D(C 9,C 8,C 7,H 22) 162.93 0.000308 -1.43 161.50
133. D(C 9,C 8,C 7,C 6) -79.81 0.000057 -1.15 -80.96
134. D(C 9,C 8,C 7,C 2) 45.88 0.000284 -1.45 44.43
135. D(H 25,C 9,C 8,H 23) -78.61 -0.000295 2.46 -76.15
136. D(H 25,C 9,C 8,C 7) 159.56 -0.000127 2.21 161.77
137. D(C 0,C 9,C 8,H 24) -144.53 0.000080 2.00 -142.53
138. D(C 0,C 9,C 8,H 23) 100.64 -0.000311 2.35 102.99
139. D(C 0,C 9,C 8,C 7) -21.20 -0.000144 2.10 -19.09
140. D(H 25,C 9,C 0,H 10) -1.21 -0.000018 -0.15 -1.36
141. D(H 25,C 9,C 0,C 1) 179.83 -0.000159 0.44 180.27
142. D(C 8,C 9,C 0,H 10) 179.56 -0.000005 -0.04 179.52
143. D(C 8,C 9,C 0,C 1) 0.60 -0.000145 0.55 1.15
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.397 %)
Internal coordinates : 0.000 s ( 0.412 %)
B/P matrices and projection : 0.002 s (31.574 %)
Hessian update/contruction : 0.001 s ( 9.481 %)
Making the step : 0.003 s (45.480 %)
Converting the step to Cartesian: 0.000 s ( 3.057 %)
Storing new data : 0.000 s ( 0.794 %)
Checking convergence : 0.000 s ( 0.720 %)
Final printing : 0.001 s ( 8.085 %)
Total time : 0.007 s
Time for energy+gradient : 6.964 s
Time for complete geometry iter : 7.558 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 16 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.442695 0.676120 -0.510838
C -1.139994 1.422642 -0.495608
C -0.090143 0.898889 0.508550
C 1.340308 1.370869 0.108101
C 2.385678 0.255365 0.207058
C 1.999448 -0.947665 -0.676139
C 0.489675 -1.301245 -0.579284
C -0.150007 -0.644388 0.654094
C -1.571504 -1.136379 0.973014
C -2.640955 -0.485428 0.140353
H -3.256497 1.111494 -1.116459
H -0.717139 1.413372 -1.529420
H -1.330594 2.502144 -0.299664
H -0.344149 1.316992 1.507248
H 1.643028 2.249905 0.714462
H 1.319225 1.732134 -0.944037
H 3.384379 0.638783 -0.088720
H 2.490572 -0.064156 1.266022
H 2.619349 -1.823261 -0.390127
H 2.266484 -0.722036 -1.730521
H -0.050646 -0.964508 -1.489777
H 0.351088 -2.401819 -0.539796
H 0.476281 -0.923810 1.529231
H -1.792420 -0.949862 2.050608
H -1.614330 -2.242291 0.860000
H -3.624446 -0.981864 0.081139
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.616025 1.277681 -0.965344
1 C 6.0000 0 12.011 -2.154276 2.688405 -0.936563
2 C 6.0000 0 12.011 -0.170345 1.698654 0.961021
3 C 6.0000 0 12.011 2.532816 2.590566 0.204282
4 C 6.0000 0 12.011 4.508278 0.482570 0.391283
5 C 6.0000 0 12.011 3.778409 -1.790827 -1.277717
6 C 6.0000 0 12.011 0.925351 -2.458997 -1.094688
7 C 6.0000 0 12.011 -0.283472 -1.217716 1.236059
8 C 6.0000 0 12.011 -2.969712 -2.147444 1.838730
9 C 6.0000 0 12.011 -4.990681 -0.917326 0.265229
10 H 1.0000 0 1.008 -6.153887 2.100420 -2.109802
11 H 1.0000 0 1.008 -1.355197 2.670886 -2.890184
12 H 1.0000 0 1.008 -2.514459 4.728367 -0.566283
13 H 1.0000 0 1.008 -0.650347 2.488754 2.848286
14 H 1.0000 0 1.008 3.104874 4.251704 1.350138
15 H 1.0000 0 1.008 2.492974 3.273259 -1.783972
16 H 1.0000 0 1.008 6.395550 1.207126 -0.167657
17 H 1.0000 0 1.008 4.706500 -0.121237 2.392434
18 H 1.0000 0 1.008 4.949852 -3.445464 -0.737233
19 H 1.0000 0 1.008 4.283033 -1.364450 -3.270211
20 H 1.0000 0 1.008 -0.095706 -1.822655 -2.815271
21 H 1.0000 0 1.008 0.663459 -4.538780 -1.020066
22 H 1.0000 0 1.008 0.900041 -1.745747 2.889828
23 H 1.0000 0 1.008 -3.387183 -1.794978 3.875087
24 H 1.0000 0 1.008 -3.050641 -4.237316 1.625165
25 H 1.0000 0 1.008 -6.849210 -1.855453 0.153330
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.501518621565 0.00000000 0.00000000
C 2 1 0 1.544292379413 115.32711580 0.00000000
C 3 2 1 1.558625543404 110.74176723 159.67920221
C 4 3 2 1.531971922338 112.90234248 224.44451214
C 5 4 3 1.541587313626 111.11663002 57.69348568
C 6 5 4 1.553645539232 112.66551074 317.25793021
C 7 6 5 1.536840040641 110.93073489 343.57551026
C 8 7 6 1.537666219370 114.48682624 190.40678945
C 1 2 3 1.346310068181 123.49085777 350.31230490
H 1 2 3 1.103902353010 116.68403839 171.90111145
H 2 1 3 1.116986431528 108.35637330 123.72982131
H 2 1 3 1.113573334788 109.58796287 236.16655038
H 3 2 1 1.112082069095 107.52704202 278.73955671
H 4 3 2 1.109963078826 110.47285693 99.73623116
H 4 3 2 1.112633436235 108.89819972 344.49960822
H 5 4 3 1.109909025226 110.19680054 179.90888609
H 5 4 3 1.111080945899 109.59587566 295.66295417
H 6 5 4 1.110292255520 109.14497613 194.36582971
H 6 5 4 1.110827834663 108.96941516 79.39965482
H 7 6 5 1.111006659403 110.64236640 104.69018290
H 7 6 5 1.109967696715 110.43863410 221.24868507
H 8 7 6 1.111835555294 106.84683494 307.53768223
H 9 8 7 1.115706420923 109.26134631 157.24810417
H 9 8 7 1.112496523005 109.42565704 42.94632973
H 10 1 2 1.103272144764 119.57273820 180.28203995
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.837458979740 0.00000000 0.00000000
C 2 1 0 2.918289667793 115.32711580 0.00000000
C 3 2 1 2.945375422368 110.74176723 159.67920221
C 4 3 2 2.895007378076 112.90234248 224.44451214
C 5 4 3 2.913177834281 111.11663002 57.69348568
C 6 5 4 2.935964578336 112.66551074 317.25793021
C 7 6 5 2.904206788455 110.93073489 343.57551026
C 8 7 6 2.905768039992 114.48682624 190.40678945
C 1 2 3 2.544157320204 123.49085777 350.31230490
H 1 2 3 2.086073125781 116.68403839 171.90111145
H 2 1 3 2.110798450894 108.35637330 123.72982131
H 2 1 3 2.104348632787 109.58796287 236.16655038
H 3 2 1 2.101530549034 107.52704202 278.73955671
H 4 3 2 2.097526237746 110.47285693 99.73623116
H 4 3 2 2.102572481928 108.89819972 344.49960822
H 5 4 3 2.097424091245 110.19680054 179.90888609
H 5 4 3 2.099638700367 109.59587566 295.66295417
H 6 5 4 2.098148291546 109.14497613 194.36582971
H 6 5 4 2.099160389450 108.96941516 79.39965482
H 7 6 5 2.099498319234 110.64236640 104.69018290
H 7 6 5 2.097534964291 110.43863410 221.24868507
H 8 7 6 2.101064705463 106.84683494 307.53768223
H 9 8 7 2.108379581401 109.26134631 157.24810417
H 9 8 7 2.102313753420 109.42565704 42.94632973
H 10 1 2 2.084882204788 119.57273820 180.28203995
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5564
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 14007
la=0 lb=0: 1864 shell pairs
la=1 lb=0: 2100 shell pairs
la=1 lb=1: 619 shell pairs
la=2 lb=0: 588 shell pairs
la=2 lb=1: 340 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.74
MB left = 4085.26
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.323042396417 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.568e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.008 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110258
Total number of batches ... 1736
Average number of points per batch ... 63
Average number of grid points per atom ... 4241
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8632369517800953 0.00e+00 5.98e-04 6.11e-03 2.02e-02 0.700 0.3
2 -389.8640059413858125 -7.69e-04 5.55e-04 5.57e-03 1.56e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8646017804566100 -5.96e-04 4.35e-04 4.22e-03 1.14e-02 0.700 0.2
4 -389.8650257489258593 -4.24e-04 1.08e-03 1.01e-02 8.07e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8660190055717294 -9.93e-04 4.61e-05 2.76e-04 1.35e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8660197406185262 -7.35e-07 4.23e-05 3.06e-04 8.88e-05 0.3
7 -389.8660199393779067 -1.99e-07 8.68e-06 5.81e-05 1.33e-05 0.2
8 -389.8660199328379576 6.54e-09 5.02e-06 4.28e-05 3.07e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86601994767693 Eh -10608.79374 eV
Components:
Nuclear Repulsion : 556.32304239641724 Eh 15138.31960 eV
Electronic Energy : -946.18906234409417 Eh -25747.11334 eV
One Electron Energy: -1628.38545105894809 Eh -44310.62083 eV
Two Electron Energy: 682.19638871485392 Eh 18563.50749 eV
Virial components:
Potential Energy : -774.84660212118672 Eh -21084.64797 eV
Kinetic Energy : 384.98058217350979 Eh 10475.85422 eV
Virial Ratio : 2.01269008880028
DFT components:
N(Alpha) : 38.000091060196 electrons
N(Beta) : 38.000091060196 electrons
N(Total) : 76.000182120391 electrons
E(X) : -57.070532302920 Eh
E(C) : -2.517408165626 Eh
E(XC) : -59.587940468546 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.5399e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.2834e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.0166e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3453e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.0666e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.3506e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028213885
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.894233832521
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000565619 0.000228022 -0.000193565
2 C : -0.000281636 0.000508500 -0.000205874
3 C : 0.000001093 0.000327224 0.000172672
4 C : 0.000370660 0.000455810 0.000045645
5 C : 0.000546569 0.000063645 0.000081675
6 C : 0.000463661 -0.000299483 -0.000219564
7 C : 0.000214908 -0.000515021 -0.000243498
8 C : -0.000030075 -0.000239300 0.000239280
9 C : -0.000339988 -0.000371590 0.000333905
10 C : -0.000590494 -0.000143204 0.000040681
11 H : -0.000117331 0.000047782 -0.000062178
12 H : -0.000092530 0.000142169 -0.000109272
13 H : -0.000076082 0.000148487 -0.000034175
14 H : -0.000004998 0.000124137 0.000106878
15 H : 0.000099310 0.000135481 0.000047964
16 H : 0.000100251 0.000126517 -0.000023543
17 H : 0.000128556 0.000029129 -0.000000386
18 H : 0.000146105 0.000015499 0.000041984
19 H : 0.000105701 -0.000084707 -0.000040747
20 H : 0.000111393 -0.000067997 -0.000089659
21 H : 0.000051468 -0.000129150 -0.000117498
22 H : 0.000047176 -0.000173320 -0.000061122
23 H : 0.000016007 -0.000082958 0.000104864
24 H : -0.000088517 -0.000082210 0.000123643
25 H : -0.000082911 -0.000120637 0.000065965
26 H : -0.000132678 -0.000042824 -0.000004073
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 ... 0.0018921133
RMS gradient ... 0.0002142396
MAX gradient ... 0.0005904937
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000374932 -0.000905458 0.000629231
2 C : 0.000235226 -0.000810412 0.000767668
3 C : 0.000159157 0.000831598 -0.000359851
4 C : 0.000291088 -0.001158448 -0.000438365
5 C : 0.000306429 -0.000122858 0.000358012
6 C : -0.000771155 -0.000056297 0.000266670
7 C : 0.000048013 0.000070807 -0.000047416
8 C : -0.000784041 0.000331062 -0.000704022
9 C : -0.000067029 0.000143184 0.000267694
10 C : -0.000134715 0.000082346 0.000153948
11 H : 0.000439144 0.000230249 -0.000451979
12 H : -0.000235318 0.000820954 -0.000231836
13 H : -0.000348845 -0.000034521 0.000012208
14 H : 0.000121134 -0.000398244 0.000170740
15 H : -0.000370329 0.000431121 -0.000380733
16 H : -0.000038790 0.000132190 0.000171050
17 H : -0.000048273 0.000078417 0.000068541
18 H : 0.000081968 0.000138720 -0.000076265
19 H : -0.000004546 0.000012142 -0.000036454
20 H : 0.000328669 0.000037857 0.000064521
21 H : -0.000000213 0.000000216 0.000036158
22 H : -0.000044022 0.000016801 -0.000150916
23 H : -0.000059797 -0.000210804 0.000104480
24 H : 0.000163585 0.000369216 0.000018208
25 H : 0.000280850 -0.000049064 0.000050064
26 H : 0.000076879 0.000019227 -0.000261354
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0003868242 -0.0000186415 0.0004778669
Norm of the Cartesian gradient ... 0.0031695401
RMS gradient ... 0.0003588797
MAX gradient ... 0.0011584476
-------
TIMINGS
-------
Total SCF gradient time .... 1.589 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.082 sec ( 5.2%)
RI-J Coulomb gradient .... 0.283 sec ( 17.8%)
XC gradient .... 1.168 sec ( 73.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.894233833 Eh
Current gradient norm .... 0.003169540 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 .... 0.829281927
Lowest eigenvalues of augmented Hessian:
-0.000823922 0.001466137 0.003263790 0.014809654 0.018449142
Length of the computed step .... 0.673872712
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... -0.000199
iter: 5 x= -0.001577 g= 178.832477 f(x)= 0.002298
The output lambda is .... -0.001577 (8 iterations)
The final length of the internal step .... 0.466666667
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0390246271
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0759541612 RMS(Int)= 0.0389034838
Iter 5: RMS(Cart)= 0.0000002187 RMS(Int)= 0.0000001515
done
Storing new coordinates .... done
The predicted energy change is .... -0.000465428
Previously predicted energy change .... -0.000507543
Actually observed energy change .... -0.000478903
Ratio of predicted to observed change .... 0.943571919
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004789029 0.0000050000 NO
RMS gradient 0.0002142552 0.0001000000 NO
MAX gradient 0.0008250944 0.0003000000 NO
RMS step 0.0390246271 0.0020000000 NO
MAX step 0.1129883893 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0034 Max(Angles) 0.59
Max(Dihed) 6.47 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) 1.5015 -0.000456 0.0003 1.5019
2. B(C 2,C 1) 1.5443 -0.000602 -0.0034 1.5409
3. B(C 3,C 2) 1.5586 -0.000146 0.0013 1.5599
4. B(C 4,C 3) 1.5320 -0.000013 0.0011 1.5331
5. B(C 5,C 4) 1.5416 0.000000 -0.0002 1.5414
6. B(C 6,C 5) 1.5536 -0.000186 0.0015 1.5552
7. B(C 7,C 2) 1.5513 -0.000214 -0.0011 1.5502
8. B(C 7,C 6) 1.5368 -0.000116 0.0007 1.5375
9. B(C 8,C 7) 1.5377 -0.000418 0.0018 1.5394
10. B(C 9,C 8) 1.5036 -0.000321 0.0008 1.5043
11. B(C 9,C 0) 1.3463 -0.000504 0.0010 1.3473
12. B(H 10,C 0) 1.1039 0.000015 -0.0000 1.1039
13. B(H 11,C 1) 1.1170 0.000116 0.0010 1.1180
14. B(H 12,C 1) 1.1136 0.000032 -0.0002 1.1133
15. B(H 13,C 2) 1.1121 -0.000023 0.0002 1.1123
16. B(H 14,C 3) 1.1100 0.000033 -0.0003 1.1097
17. B(H 15,C 3) 1.1126 -0.000123 0.0001 1.1128
18. B(H 16,C 4) 1.1099 -0.000036 0.0001 1.1100
19. B(H 17,C 4) 1.1111 -0.000103 -0.0000 1.1111
20. B(H 18,C 5) 1.1103 -0.000022 -0.0001 1.1102
21. B(H 19,C 5) 1.1108 0.000028 -0.0001 1.1107
22. B(H 20,C 6) 1.1110 -0.000025 0.0000 1.1111
23. B(H 21,C 6) 1.1100 -0.000017 -0.0001 1.1099
24. B(H 22,C 7) 1.1118 0.000100 -0.0005 1.1114
25. B(H 23,C 8) 1.1157 0.000044 -0.0002 1.1155
26. B(H 24,C 8) 1.1125 0.000033 0.0003 1.1128
27. B(H 25,C 9) 1.1033 -0.000064 0.0003 1.1036
28. A(C 1,C 0,H 10) 116.68 -0.000825 0.23 116.92
29. A(C 9,C 0,H 10) 119.81 0.000350 -0.02 119.78
30. A(C 1,C 0,C 9) 123.49 0.000476 -0.22 123.27
31. A(H 11,C 1,H 12) 103.63 -0.000251 0.02 103.66
32. A(C 2,C 1,H 12) 109.31 0.000232 0.14 109.46
33. A(C 2,C 1,H 11) 109.98 0.000284 -0.01 109.96
34. A(C 0,C 1,H 11) 108.36 -0.000112 -0.04 108.31
35. A(C 0,C 1,C 2) 115.33 -0.000003 -0.52 114.80
36. A(C 0,C 1,H 12) 109.59 -0.000181 0.48 110.07
37. A(C 7,C 2,H 13) 106.32 -0.000104 0.24 106.56
38. A(C 1,C 2,H 13) 107.53 0.000083 -0.09 107.44
39. A(C 3,C 2,H 13) 109.06 0.000025 0.17 109.23
40. A(C 1,C 2,C 7) 111.85 -0.000251 -0.59 111.26
41. A(C 1,C 2,C 3) 110.74 0.000160 0.02 110.76
42. A(C 3,C 2,C 7) 111.15 0.000081 0.22 111.37
43. A(H 14,C 3,H 15) 105.34 -0.000190 0.17 105.51
44. A(C 4,C 3,H 15) 108.09 0.000230 0.01 108.10
45. A(C 2,C 3,H 14) 110.47 -0.000188 0.09 110.57
46. A(C 2,C 3,C 4) 112.90 -0.000039 0.06 112.97
47. A(C 4,C 3,H 14) 110.81 0.000193 -0.32 110.49
48. A(C 2,C 3,H 15) 108.90 -0.000010 -0.02 108.88
49. A(C 5,C 4,H 16) 110.02 0.000153 -0.08 109.94
50. A(C 3,C 4,H 16) 110.20 0.000032 -0.16 110.04
51. A(C 3,C 4,C 5) 111.12 -0.000320 0.34 111.46
52. A(H 16,C 4,H 17) 105.57 -0.000112 -0.01 105.56
53. A(C 5,C 4,H 17) 110.20 0.000222 -0.11 110.08
54. A(C 3,C 4,H 17) 109.60 0.000039 0.02 109.62
55. A(C 4,C 5,C 6) 112.67 0.000308 0.15 112.81
56. A(H 18,C 5,H 19) 105.69 -0.000209 0.03 105.73
57. A(C 6,C 5,H 19) 109.82 0.000395 -0.03 109.79
58. A(C 4,C 5,H 19) 108.97 -0.000365 -0.15 108.82
59. A(C 6,C 5,H 18) 110.31 -0.000091 0.01 110.31
60. A(C 4,C 5,H 18) 109.14 -0.000077 -0.02 109.12
61. A(H 20,C 6,H 21) 105.60 -0.000111 0.04 105.64
62. A(C 5,C 6,H 21) 110.44 -0.000030 0.09 110.53
63. A(C 7,C 6,H 20) 109.01 0.000070 0.04 109.05
64. A(C 5,C 6,H 20) 110.64 0.000162 -0.18 110.46
65. A(C 7,C 6,H 21) 110.08 0.000167 -0.17 109.91
66. A(C 5,C 6,C 7) 110.93 -0.000246 0.17 111.10
67. A(C 8,C 7,H 22) 106.09 -0.000306 -0.02 106.07
68. A(C 6,C 7,H 22) 106.85 0.000123 0.01 106.86
69. A(C 2,C 7,H 22) 107.59 0.000020 0.24 107.82
70. A(C 6,C 7,C 8) 114.49 -0.000024 -0.00 114.48
71. A(C 2,C 7,C 8) 111.93 0.000184 -0.12 111.81
72. A(C 2,C 7,C 6) 109.50 -0.000007 -0.08 109.43
73. A(H 23,C 8,H 24) 104.87 -0.000009 -0.18 104.69
74. A(C 7,C 8,C 9) 113.84 -0.000007 0.45 114.29
75. A(C 9,C 8,H 24) 110.29 0.000325 -0.25 110.04
76. A(C 7,C 8,H 24) 109.43 -0.000319 0.03 109.46
77. A(C 9,C 8,H 23) 108.76 0.000151 -0.19 108.57
78. A(C 7,C 8,H 23) 109.26 -0.000141 0.09 109.36
79. A(C 0,C 9,C 8) 122.45 -0.000443 0.42 122.88
80. A(C 8,C 9,H 25) 117.97 0.000380 -0.32 117.65
81. A(C 0,C 9,H 25) 119.57 0.000063 -0.11 119.46
82. D(C 2,C 1,C 0,H 10) 171.90 0.000166 -5.13 166.77
83. D(H 11,C 1,C 0,H 10) -64.37 0.000450 -5.57 -69.94
84. D(H 11,C 1,C 0,C 9) 114.04 0.000458 -5.99 108.06
85. D(C 2,C 1,C 0,C 9) -9.69 0.000174 -5.55 -15.24
86. D(H 12,C 1,C 0,C 9) -133.52 0.000013 -5.75 -139.27
87. D(C 7,C 2,C 1,H 12) 159.08 -0.000324 6.37 165.45
88. D(C 3,C 2,C 1,C 0) 159.68 -0.000226 5.84 165.51
89. D(C 3,C 2,C 1,H 11) 36.81 -0.000302 6.31 43.12
90. D(C 7,C 2,C 1,H 11) -87.77 -0.000343 6.47 -81.29
91. D(C 3,C 2,C 1,H 12) -76.34 -0.000283 6.21 -70.13
92. D(C 7,C 2,C 1,C 0) 35.10 -0.000267 6.00 41.10
93. D(H 14,C 3,C 2,C 1) 99.74 -0.000226 4.28 104.01
94. D(C 4,C 3,C 2,C 7) -10.58 -0.000294 3.42 -7.17
95. D(C 4,C 3,C 2,C 1) -135.56 -0.000146 3.99 -131.56
96. D(C 4,C 3,C 2,H 13) 106.31 -0.000358 3.92 110.23
97. D(H 14,C 3,C 2,H 13) -18.40 -0.000438 4.20 -14.19
98. D(H 14,C 3,C 2,C 7) -135.29 -0.000374 3.70 -131.59
99. D(H 16,C 4,C 3,H 14) -55.57 -0.000035 -2.10 -57.67
100. D(C 5,C 4,C 3,H 15) -62.83 -0.000027 -2.07 -64.90
101. D(H 16,C 4,C 3,C 2) 179.91 0.000093 -2.05 177.86
102. D(C 5,C 4,C 3,H 14) -177.78 -0.000035 -2.10 -179.88
103. D(C 5,C 4,C 3,C 2) 57.69 0.000094 -2.04 55.65
104. D(H 16,C 4,C 3,H 15) 59.39 -0.000028 -2.07 57.32
105. D(H 18,C 5,C 4,H 17) -43.95 -0.000016 -1.35 -45.30
106. D(H 18,C 5,C 4,H 16) 72.05 0.000067 -1.47 70.58
107. D(H 18,C 5,C 4,C 3) -165.63 -0.000003 -1.52 -167.15
108. D(C 6,C 5,C 4,H 17) 78.94 0.000022 -1.26 77.68
109. D(C 6,C 5,C 4,H 16) -165.06 0.000105 -1.38 -166.44
110. D(C 6,C 5,C 4,C 3) -42.74 0.000035 -1.43 -44.17
111. D(C 7,C 6,C 5,H 18) 105.82 -0.000022 2.67 108.49
112. D(C 7,C 6,C 5,C 4) -16.42 -0.000072 2.60 -13.83
113. D(H 20,C 6,C 5,H 19) -16.97 -0.000064 2.75 -14.22
114. D(H 20,C 6,C 5,H 18) -133.07 0.000010 2.73 -130.34
115. D(H 20,C 6,C 5,C 4) 104.69 -0.000040 2.65 107.34
116. D(C 7,C 6,C 5,H 19) -138.09 -0.000096 2.70 -135.39
117. D(C 8,C 7,C 6,H 20) 68.34 0.000197 -1.46 66.88
118. D(C 8,C 7,C 6,C 5) -169.59 0.000287 -1.54 -171.13
119. D(C 2,C 7,C 6,H 21) -173.68 -0.000026 -1.19 -174.87
120. D(C 2,C 7,C 6,H 20) -58.29 -0.000027 -1.21 -59.50
121. D(C 2,C 7,C 6,C 5) 63.78 0.000063 -1.29 62.49
122. D(C 8,C 7,C 2,H 13) 64.59 -0.000107 -2.39 62.20
123. D(C 8,C 7,C 2,C 3) -176.86 -0.000095 -1.94 -178.80
124. D(C 8,C 7,C 2,C 1) -52.51 -0.000011 -2.19 -54.70
125. D(C 6,C 7,C 2,H 13) -167.34 -0.000003 -2.56 -169.90
126. D(C 6,C 7,C 2,C 3) -48.79 0.000008 -2.11 -50.90
127. D(C 8,C 7,C 6,H 21) -47.06 0.000197 -1.44 -48.49
128. D(C 6,C 7,C 2,C 1) 75.56 0.000093 -2.37 73.19
129. D(H 23,C 8,C 7,H 22) 39.68 0.000133 -2.49 37.20
130. D(H 23,C 8,C 7,C 6) 157.25 0.000069 -2.47 154.78
131. D(H 23,C 8,C 7,C 2) -77.39 0.000195 -2.70 -80.09
132. D(C 9,C 8,C 7,H 22) 161.48 0.000219 -2.36 159.12
133. D(C 9,C 8,C 7,C 6) -80.96 0.000155 -2.35 -83.30
134. D(C 9,C 8,C 7,C 2) 44.41 0.000281 -2.58 41.83
135. D(H 25,C 9,C 8,H 23) -76.14 -0.000250 4.22 -71.92
136. D(H 25,C 9,C 8,C 7) 161.79 -0.000175 3.94 165.72
137. D(C 0,C 9,C 8,H 24) -142.52 0.000040 3.34 -139.19
138. D(C 0,C 9,C 8,H 23) 102.98 -0.000210 3.80 106.78
139. D(C 0,C 9,C 8,C 7) -19.09 -0.000134 3.52 -15.57
140. D(H 25,C 9,C 0,H 10) -1.35 -0.000015 -0.29 -1.64
141. D(H 25,C 9,C 0,C 1) -179.72 -0.000005 0.15 -179.57
142. D(C 8,C 9,C 0,H 10) 179.54 -0.000058 0.14 179.67
143. D(C 8,C 9,C 0,C 1) 1.17 -0.000049 0.57 1.75
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.410 %)
Internal coordinates : 0.000 s ( 0.458 %)
B/P matrices and projection : 0.002 s (32.365 %)
Hessian update/contruction : 0.000 s ( 7.196 %)
Making the step : 0.003 s (46.284 %)
Converting the step to Cartesian: 0.000 s ( 3.140 %)
Storing new data : 0.000 s ( 0.931 %)
Checking convergence : 0.000 s ( 0.742 %)
Final printing : 0.001 s ( 8.474 %)
Total time : 0.006 s
Time for energy+gradient : 7.162 s
Time for complete geometry iter : 7.744 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 17 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.447954 0.691501 -0.495771
C -1.115161 1.381231 -0.549856
C -0.099300 0.893745 0.500654
C 1.339929 1.382896 0.150388
C 2.384265 0.262403 0.213825
C 1.996251 -0.921117 -0.694622
C 0.494182 -1.306592 -0.576168
C -0.150914 -0.647939 0.654015
C -1.574455 -1.142044 0.969695
C -2.654288 -0.458354 0.175626
H -3.273362 1.150176 -1.067469
H -0.693574 1.253945 -1.577457
H -1.249187 2.482434 -0.455626
H -0.402453 1.320279 1.482168
H 1.634980 2.227387 0.807058
H 1.338687 1.796184 -0.882771
H 3.380617 0.653644 -0.079832
H 2.497145 -0.083306 1.263680
H 2.638259 -1.793021 -0.449582
H 2.234894 -0.657912 -1.746997
H -0.059957 -0.994401 -1.487163
H 0.378662 -2.408977 -0.518740
H 0.472546 -0.924251 1.531542
H -1.785082 -0.995929 2.055362
H -1.627581 -2.243118 0.817270
H -3.657152 -0.918863 0.170263
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.625962 1.306748 -0.936872
1 C 6.0000 0 12.011 -2.107349 2.610149 -1.039077
2 C 6.0000 0 12.011 -0.187651 1.688934 0.946099
3 C 6.0000 0 12.011 2.532098 2.613295 0.284193
4 C 6.0000 0 12.011 4.505608 0.495870 0.404071
5 C 6.0000 0 12.011 3.772368 -1.740658 -1.312646
6 C 6.0000 0 12.011 0.933869 -2.469101 -1.088800
7 C 6.0000 0 12.011 -0.285185 -1.224427 1.235910
8 C 6.0000 0 12.011 -2.975288 -2.158151 1.832457
9 C 6.0000 0 12.011 -5.015878 -0.866164 0.331885
10 H 1.0000 0 1.008 -6.185757 2.173518 -2.017223
11 H 1.0000 0 1.008 -1.310664 2.369613 -2.980963
12 H 1.0000 0 1.008 -2.360622 4.691120 -0.861009
13 H 1.0000 0 1.008 -0.760525 2.494966 2.800892
14 H 1.0000 0 1.008 3.089665 4.209151 1.525118
15 H 1.0000 0 1.008 2.529752 3.394296 -1.668195
16 H 1.0000 0 1.008 6.388440 1.235208 -0.150861
17 H 1.0000 0 1.008 4.718921 -0.157425 2.388008
18 H 1.0000 0 1.008 4.985586 -3.388318 -0.849586
19 H 1.0000 0 1.008 4.223338 -1.243273 -3.301345
20 H 1.0000 0 1.008 -0.113303 -1.879146 -2.810331
21 H 1.0000 0 1.008 0.715567 -4.552307 -0.980277
22 H 1.0000 0 1.008 0.892983 -1.746582 2.894195
23 H 1.0000 0 1.008 -3.373316 -1.882032 3.884071
24 H 1.0000 0 1.008 -3.075682 -4.238879 1.544416
25 H 1.0000 0 1.008 -6.911015 -1.736400 0.321750
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.501661868531 0.00000000 0.00000000
C 2 1 0 1.540515128983 114.54240808 0.00000000
C 3 2 1 1.559914986077 110.85859530 165.53668386
C 4 3 2 1.533025639798 112.95677203 228.52690340
C 5 4 3 1.541606184050 111.42496727 55.69380995
C 6 5 4 1.555260439777 112.86027370 315.85511285
C 7 6 5 1.537310292732 111.10209551 346.16760313
C 8 7 6 1.539565886750 114.49275406 188.83456000
C 1 2 3 1.347410944941 123.08122923 344.81271098
H 1 2 3 1.103865197805 117.01033359 166.82542112
H 2 1 3 1.117990517479 108.39092767 123.23867881
H 2 1 3 1.113323373690 110.14614739 235.98580083
H 3 2 1 1.112295995644 107.49783286 284.85597717
H 4 3 2 1.109700175540 110.55301438 104.09204472
H 4 3 2 1.112756283184 108.89985136 348.63365492
H 5 4 3 1.109964225176 110.05490727 177.88776475
H 5 4 3 1.111058582498 109.61714111 293.57903970
H 6 5 4 1.110151000720 109.10692632 192.85464974
H 6 5 4 1.110728925596 108.80369037 77.96226938
H 7 6 5 1.111056248321 110.46286130 107.33134838
H 7 6 5 1.109908092500 110.52614876 223.88061507
H 8 7 6 1.111352356211 106.85340628 305.96902217
H 9 8 7 1.115520835753 109.39656463 154.76860360
H 9 8 7 1.112843123687 109.48746421 40.55648934
H 10 1 2 1.103554562100 119.52825744 180.43481588
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.837729677277 0.00000000 0.00000000
C 2 1 0 2.911151698941 114.54240808 0.00000000
C 3 2 1 2.947812115885 110.85859530 165.53668386
C 4 3 2 2.896998615498 112.95677203 228.52690340
C 5 4 3 2.913213494214 111.42496727 55.69380995
C 6 5 4 2.939016298101 112.86027370 315.85511285
C 7 6 5 2.905095436122 111.10209551 346.16760313
C 8 7 6 2.909357891086 114.49275406 188.83456000
C 1 2 3 2.546237675786 123.08122923 344.81271098
H 1 2 3 2.086002912618 117.01033359 166.82542112
H 2 1 3 2.112695898356 108.39092767 123.23867881
H 2 1 3 2.103876274768 110.14614739 235.98580083
H 3 2 1 2.101934811624 107.49783286 284.85597717
H 4 3 2 2.097029422535 110.55301438 104.09204472
H 4 3 2 2.102804629019 108.89985136 348.63365492
H 5 4 3 2.097528404032 110.05490727 177.88776475
H 5 4 3 2.099596439663 109.61714111 293.57903970
H 6 5 4 2.097881358659 109.10692632 192.85464974
H 6 5 4 2.098973478402 108.80369037 77.96226938
H 7 6 5 2.099592028709 110.46286130 107.33134838
H 7 6 5 2.097422328649 110.52614876 223.88061507
H 8 7 6 2.100151591527 106.85340628 305.96902217
H 9 8 7 2.108028876257 109.39656463 154.76860360
H 9 8 7 2.102968733786 109.48746421 40.55648934
H 10 1 2 2.085415896208 119.52825744 180.43481588
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5560
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13994
la=0 lb=0: 1862 shell pairs
la=1 lb=0: 2099 shell pairs
la=1 lb=1: 618 shell pairs
la=2 lb=0: 588 shell pairs
la=2 lb=1: 340 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.74
MB left = 4085.26
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.392396135018 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.647e-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 ... 110276
Total number of batches ... 1737
Average number of points per batch ... 63
Average number of grid points per atom ... 4241
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8602780270687163 0.00e+00 8.82e-04 8.69e-03 2.89e-02 0.700 0.3
2 -389.8619587405607945 -1.68e-03 8.22e-04 7.91e-03 2.24e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8632624059530372 -1.30e-03 6.46e-04 5.99e-03 1.63e-02 0.700 0.2
4 -389.8641905527974814 -9.28e-04 1.61e-03 1.44e-02 1.16e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8663654334744706 -2.17e-03 6.86e-05 3.78e-04 2.11e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8663671392887409 -1.71e-06 6.30e-05 4.47e-04 1.44e-04 0.3
7 -389.8663676205375168 -4.81e-07 9.81e-06 7.07e-05 9.34e-06 0.2
8 -389.8663676102287354 1.03e-08 5.46e-06 4.19e-05 1.30e-05 0.2
9 -389.8663676284421626 -1.82e-08 1.91e-06 2.00e-05 4.45e-06 0.2
10 -389.8663676251959487 3.25e-09 1.15e-06 1.56e-05 1.17e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86636762851708 Eh -10608.80320 eV
Components:
Nuclear Repulsion : 556.39239613501763 Eh 15140.20681 eV
Electronic Energy : -946.25876376353472 Eh -25749.01002 eV
One Electron Energy: -1628.52254574389167 Eh -44314.35137 eV
Two Electron Energy: 682.26378198035695 Eh 18565.34135 eV
Virial components:
Potential Energy : -774.83828760865140 Eh -21084.42172 eV
Kinetic Energy : 384.97191998013432 Eh 10475.61851 eV
Virial Ratio : 2.01271377831566
DFT components:
N(Alpha) : 37.999977249106 electrons
N(Beta) : 37.999977249106 electrons
N(Total) : 75.999954498212 electrons
E(X) : -57.068627061938 Eh
E(C) : -2.517289414256 Eh
E(XC) : -59.585916476194 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.2462e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5588e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1511e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1051e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1679e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8091e-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: 15.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028232975
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.894600603362
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000561762 0.000233083 -0.000189542
2 C : -0.000280299 0.000495391 -0.000227932
3 C : -0.000003358 0.000324647 0.000169016
4 C : 0.000368572 0.000460349 0.000062654
5 C : 0.000549606 0.000064805 0.000085502
6 C : 0.000468406 -0.000296849 -0.000224865
7 C : 0.000212970 -0.000516318 -0.000243213
8 C : -0.000031879 -0.000240290 0.000237839
9 C : -0.000339137 -0.000372628 0.000332453
10 C : -0.000589887 -0.000133194 0.000051759
11 H : -0.000117553 0.000049369 -0.000059485
12 H : -0.000095523 0.000135712 -0.000114183
13 H : -0.000073872 0.000148393 -0.000043094
14 H : -0.000008614 0.000122403 0.000102775
15 H : 0.000097993 0.000135193 0.000053854
16 H : 0.000097539 0.000129774 -0.000018314
17 H : 0.000128642 0.000029455 0.000000314
18 H : 0.000146143 0.000015183 0.000042647
19 H : 0.000105817 -0.000083431 -0.000042793
20 H : 0.000115312 -0.000067758 -0.000092041
21 H : 0.000051006 -0.000131492 -0.000117855
22 H : 0.000047251 -0.000173799 -0.000059481
23 H : 0.000015875 -0.000083539 0.000105749
24 H : -0.000087967 -0.000083126 0.000123764
25 H : -0.000082931 -0.000121314 0.000064395
26 H : -0.000132351 -0.000040020 0.000000078
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 ... 0.0018924203
RMS gradient ... 0.0002142744
MAX gradient ... 0.0005898867
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000380638 -0.000071344 0.000855894
2 C : 0.000603052 -0.001419079 0.001114447
3 C : -0.000822396 0.000624248 -0.000324306
4 C : 0.000565016 -0.000239759 0.000059303
5 C : 0.000623265 0.000131573 0.000347813
6 C : -0.000465831 -0.000313148 0.000194502
7 C : -0.000212150 -0.000203905 -0.000299227
8 C : -0.000311169 0.000631658 -0.000719180
9 C : 0.000181211 -0.000093773 0.000787422
10 C : -0.000525878 -0.000675637 0.000064444
11 H : 0.000421816 0.000416686 -0.000447369
12 H : -0.000489427 0.000442914 -0.000685043
13 H : -0.000001900 0.000192763 -0.000538149
14 H : 0.000083793 -0.000480513 0.000325513
15 H : -0.000232864 0.000329714 -0.000315570
16 H : -0.000013925 0.000038988 -0.000007584
17 H : -0.000096339 0.000149727 -0.000020678
18 H : 0.000137603 0.000133090 -0.000074543
19 H : -0.000083510 -0.000020627 0.000085008
20 H : 0.000305451 0.000114731 0.000141891
21 H : 0.000115848 0.000289844 -0.000127767
22 H : -0.000106568 0.000015854 -0.000116723
23 H : -0.000226200 -0.000313435 -0.000110071
24 H : 0.000098024 0.000210585 0.000010920
25 H : 0.000133365 0.000035718 0.000014335
26 H : -0.000060927 0.000073126 -0.000215284
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0005445819 -0.0000601490 0.0005551347
Norm of the Cartesian gradient ... 0.0035436557
RMS gradient ... 0.0004012400
MAX gradient ... 0.0014190787
-------
TIMINGS
-------
Total SCF gradient time .... 1.621 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.081 sec ( 5.0%)
RI-J Coulomb gradient .... 0.285 sec ( 17.6%)
XC gradient .... 1.198 sec ( 73.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.894600603 Eh
Current gradient norm .... 0.003543656 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 .... 0.983118730
Lowest eigenvalues of augmented Hessian:
-0.000151078 0.001717394 0.003012391 0.014646899 0.017912053
Length of the computed step .... 0.186110529
The final length of the internal step .... 0.186110529
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0155633443
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0290318657 RMS(Int)= 0.7425240731
done
Storing new coordinates .... done
The predicted energy change is .... -0.000078155
Previously predicted energy change .... -0.000465428
Actually observed energy change .... -0.000366771
Ratio of predicted to observed change .... 0.788029776
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003667708 0.0000050000 NO
RMS gradient 0.0002562335 0.0001000000 NO
MAX gradient 0.0010004112 0.0003000000 NO
RMS step 0.0155633443 0.0020000000 NO
MAX step 0.0481061609 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0017 Max(Angles) 0.53
Max(Dihed) 2.76 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5017 -0.000499 -0.0002 1.5015
2. B(C 2,C 1) 1.5405 -0.000693 -0.0002 1.5403
3. B(C 3,C 2) 1.5599 0.000529 -0.0015 1.5584
4. B(C 4,C 3) 1.5330 0.000029 -0.0005 1.5325
5. B(C 5,C 4) 1.5416 0.000246 -0.0017 1.5399
6. B(C 6,C 5) 1.5553 0.000208 -0.0001 1.5552
7. B(C 7,C 2) 1.5502 -0.000133 0.0006 1.5508
8. B(C 7,C 6) 1.5373 0.000163 -0.0006 1.5367
9. B(C 8,C 7) 1.5396 0.000097 -0.0006 1.5390
10. B(C 9,C 8) 1.5047 -0.000025 0.0003 1.5050
11. B(C 9,C 0) 1.3474 0.000100 -0.0003 1.3471
12. B(H 10,C 0) 1.1039 0.000090 -0.0003 1.1036
13. B(H 11,C 1) 1.1180 0.000390 -0.0010 1.1170
14. B(H 12,C 1) 1.1133 0.000150 -0.0006 1.1128
15. B(H 13,C 2) 1.1123 0.000082 -0.0001 1.1122
16. B(H 14,C 3) 1.1097 0.000003 0.0001 1.1098
17. B(H 15,C 3) 1.1128 0.000015 0.0001 1.1128
18. B(H 16,C 4) 1.1100 -0.000030 0.0003 1.1102
19. B(H 17,C 4) 1.1111 -0.000096 0.0002 1.1112
20. B(H 18,C 5) 1.1102 -0.000014 0.0001 1.1103
21. B(H 19,C 5) 1.1107 -0.000038 0.0000 1.1108
22. B(H 20,C 6) 1.1111 0.000135 -0.0003 1.1108
23. B(H 21,C 6) 1.1099 -0.000012 0.0001 1.1100
24. B(H 22,C 7) 1.1114 -0.000138 0.0003 1.1117
25. B(H 23,C 8) 1.1155 0.000016 0.0000 1.1155
26. B(H 24,C 8) 1.1128 -0.000043 0.0004 1.1132
27. B(H 25,C 9) 1.1036 0.000025 0.0000 1.1036
28. A(C 1,C 0,H 10) 117.01 -0.001000 0.53 117.54
29. A(C 9,C 0,H 10) 119.88 0.000470 -0.09 119.79
30. A(C 1,C 0,C 9) 123.08 0.000528 -0.45 122.63
31. A(H 11,C 1,H 12) 103.64 -0.000410 0.43 104.07
32. A(C 2,C 1,H 12) 109.55 0.000155 -0.10 109.45
33. A(C 2,C 1,H 11) 110.00 0.000615 -0.44 109.56
34. A(C 0,C 1,H 11) 108.39 -0.000384 0.26 108.65
35. A(C 0,C 1,C 2) 114.54 0.000194 -0.51 114.03
36. A(C 0,C 1,H 12) 110.15 -0.000230 0.47 110.62
37. A(C 7,C 2,H 13) 106.56 -0.000245 0.15 106.71
38. A(C 1,C 2,H 13) 107.50 0.000234 -0.18 107.32
39. A(C 3,C 2,H 13) 109.23 0.000008 0.08 109.31
40. A(C 1,C 2,C 7) 111.11 -0.000468 -0.15 110.96
41. A(C 1,C 2,C 3) 110.86 0.000178 0.06 110.92
42. A(C 3,C 2,C 7) 111.40 0.000282 0.02 111.42
43. A(H 14,C 3,H 15) 105.49 -0.000044 -0.08 105.41
44. A(C 4,C 3,H 15) 108.10 0.000037 -0.04 108.06
45. A(C 2,C 3,H 14) 110.55 -0.000032 0.25 110.80
46. A(C 2,C 3,C 4) 112.96 -0.000020 -0.01 112.94
47. A(C 4,C 3,H 14) 110.52 0.000079 -0.22 110.30
48. A(C 2,C 3,H 15) 108.90 -0.000022 0.09 108.99
49. A(C 5,C 4,H 16) 109.92 0.000235 -0.17 109.75
50. A(C 3,C 4,H 16) 110.05 0.000063 -0.11 109.94
51. A(C 3,C 4,C 5) 111.42 -0.000524 0.37 111.79
52. A(H 16,C 4,H 17) 105.57 -0.000110 -0.06 105.52
53. A(C 5,C 4,H 17) 110.09 0.000263 -0.16 109.93
54. A(C 3,C 4,H 17) 109.62 0.000101 0.10 109.72
55. A(C 4,C 5,C 6) 112.86 0.000498 -0.08 112.78
56. A(H 18,C 5,H 19) 105.72 -0.000133 0.03 105.75
57. A(C 6,C 5,H 19) 109.78 0.000355 -0.10 109.68
58. A(C 4,C 5,H 19) 108.80 -0.000545 0.36 109.16
59. A(C 6,C 5,H 18) 110.31 -0.000157 -0.04 110.27
60. A(C 4,C 5,H 18) 109.11 -0.000067 -0.14 108.96
61. A(H 20,C 6,H 21) 105.64 -0.000031 -0.12 105.52
62. A(C 5,C 6,H 21) 110.53 -0.000003 -0.15 110.37
63. A(C 7,C 6,H 20) 109.05 0.000157 -0.18 108.88
64. A(C 5,C 6,H 20) 110.46 -0.000017 0.21 110.67
65. A(C 7,C 6,H 21) 109.91 0.000098 -0.08 109.82
66. A(C 5,C 6,C 7) 111.10 -0.000193 0.32 111.42
67. A(C 8,C 7,H 22) 106.08 -0.000439 0.38 106.47
68. A(C 6,C 7,H 22) 106.85 0.000064 0.27 107.12
69. A(C 2,C 7,H 22) 107.86 0.000155 -0.03 107.83
70. A(C 6,C 7,C 8) 114.49 0.000237 -0.22 114.27
71. A(C 2,C 7,C 8) 111.73 0.000271 -0.30 111.43
72. A(C 2,C 7,C 6) 109.45 -0.000297 -0.04 109.41
73. A(H 23,C 8,H 24) 104.71 -0.000040 -0.18 104.52
74. A(C 7,C 8,C 9) 114.18 0.000021 0.15 114.32
75. A(C 9,C 8,H 24) 110.06 0.000122 -0.12 109.94
76. A(C 7,C 8,H 24) 109.49 -0.000118 0.07 109.56
77. A(C 9,C 8,H 23) 108.58 0.000181 -0.10 108.48
78. A(C 7,C 8,H 23) 109.40 -0.000171 0.16 109.55
79. A(C 0,C 9,C 8) 122.74 -0.000737 0.26 123.00
80. A(C 8,C 9,H 25) 117.72 0.000586 -0.32 117.39
81. A(C 0,C 9,H 25) 119.53 0.000152 0.06 119.58
82. D(C 2,C 1,C 0,H 10) 166.83 -0.000159 -2.02 164.80
83. D(H 11,C 1,C 0,H 10) -69.94 0.000483 -2.76 -72.69
84. D(H 11,C 1,C 0,C 9) 108.05 0.000406 -2.63 105.42
85. D(C 2,C 1,C 0,C 9) -15.19 -0.000236 -1.89 -17.08
86. D(H 12,C 1,C 0,C 9) -139.20 -0.000404 -1.76 -140.96
87. D(C 7,C 2,C 1,H 12) 165.42 0.000088 2.15 167.58
88. D(C 3,C 2,C 1,C 0) 165.54 0.000281 1.97 167.51
89. D(C 3,C 2,C 1,H 11) 43.17 0.000172 2.35 45.52
90. D(C 7,C 2,C 1,H 11) -81.27 0.000017 2.37 -78.90
91. D(C 3,C 2,C 1,H 12) -70.13 0.000243 2.13 -68.00
92. D(C 7,C 2,C 1,C 0) 41.09 0.000127 1.99 43.08
93. D(H 14,C 3,C 2,C 1) 104.09 -0.000078 1.76 105.85
94. D(C 4,C 3,C 2,C 7) -7.19 -0.000285 1.52 -5.67
95. D(C 4,C 3,C 2,C 1) -131.47 -0.000013 1.66 -129.81
96. D(C 4,C 3,C 2,H 13) 110.25 -0.000413 1.78 112.03
97. D(H 14,C 3,C 2,H 13) -14.18 -0.000478 1.87 -12.31
98. D(H 14,C 3,C 2,C 7) -131.62 -0.000350 1.62 -130.00
99. D(H 16,C 4,C 3,H 14) -57.66 -0.000027 -0.32 -57.98
100. D(C 5,C 4,C 3,H 15) -64.87 -0.000003 -0.50 -65.38
101. D(H 16,C 4,C 3,C 2) 177.89 -0.000031 -0.48 177.41
102. D(C 5,C 4,C 3,H 14) -179.86 -0.000013 -0.26 -180.12
103. D(C 5,C 4,C 3,C 2) 55.69 -0.000017 -0.42 55.27
104. D(H 16,C 4,C 3,H 15) 57.32 -0.000016 -0.56 56.76
105. D(H 18,C 5,C 4,H 17) -45.30 -0.000010 -0.48 -45.78
106. D(H 18,C 5,C 4,H 16) 70.58 0.000146 -0.74 69.84
107. D(H 18,C 5,C 4,C 3) -167.15 0.000035 -0.76 -167.91
108. D(C 6,C 5,C 4,H 17) 77.70 0.000082 -0.69 77.00
109. D(C 6,C 5,C 4,H 16) -166.42 0.000238 -0.95 -167.37
110. D(C 6,C 5,C 4,C 3) -44.14 0.000126 -0.98 -45.12
111. D(C 7,C 6,C 5,H 18) 108.50 -0.000076 0.99 109.48
112. D(C 7,C 6,C 5,C 4) -13.83 -0.000225 1.26 -12.57
113. D(H 20,C 6,C 5,H 19) -14.23 -0.000061 1.06 -13.16
114. D(H 20,C 6,C 5,H 18) -130.34 -0.000017 1.11 -129.23
115. D(H 20,C 6,C 5,C 4) 107.33 -0.000166 1.39 108.72
116. D(C 7,C 6,C 5,H 19) -135.39 -0.000120 0.94 -134.45
117. D(C 8,C 7,C 6,H 20) 66.85 0.000404 -1.33 65.52
118. D(C 8,C 7,C 6,C 5) -171.17 0.000364 -0.98 -172.14
119. D(C 2,C 7,C 6,H 21) -174.84 -0.000004 -0.40 -175.25
120. D(C 2,C 7,C 6,H 20) -59.48 0.000102 -0.70 -60.18
121. D(C 2,C 7,C 6,C 5) 62.51 0.000062 -0.35 62.16
122. D(C 8,C 7,C 2,H 13) 62.19 -0.000282 -0.61 61.58
123. D(C 8,C 7,C 2,C 3) -178.76 -0.000266 -0.41 -179.18
124. D(C 8,C 7,C 2,C 1) -54.62 -0.000172 -0.42 -55.04
125. D(C 6,C 7,C 2,H 13) -169.93 0.000003 -1.18 -171.11
126. D(C 6,C 7,C 2,C 3) -50.88 0.000019 -0.98 -51.86
127. D(C 8,C 7,C 6,H 21) -48.52 0.000298 -1.03 -49.55
128. D(C 6,C 7,C 2,C 1) 73.26 0.000113 -0.99 72.27
129. D(H 23,C 8,C 7,H 22) 37.19 0.000186 -1.30 35.90
130. D(H 23,C 8,C 7,C 6) 154.77 0.000106 -0.83 153.94
131. D(H 23,C 8,C 7,C 2) -80.10 0.000119 -1.34 -81.44
132. D(C 9,C 8,C 7,H 22) 159.08 0.000308 -1.20 157.89
133. D(C 9,C 8,C 7,C 6) -83.34 0.000228 -0.73 -84.07
134. D(C 9,C 8,C 7,C 2) 41.79 0.000241 -1.24 40.55
135. D(H 25,C 9,C 8,H 23) -71.92 -0.000097 1.75 -70.17
136. D(H 25,C 9,C 8,C 7) 165.74 -0.000026 1.51 167.25
137. D(C 0,C 9,C 8,H 24) -139.18 0.000099 1.18 -138.00
138. D(C 0,C 9,C 8,H 23) 106.75 -0.000018 1.51 108.26
139. D(C 0,C 9,C 8,C 7) -15.59 0.000053 1.28 -14.31
140. D(H 25,C 9,C 0,H 10) -1.63 -0.000010 0.14 -1.49
141. D(H 25,C 9,C 0,C 1) -179.57 0.000097 0.00 -179.56
142. D(C 8,C 9,C 0,H 10) 179.72 -0.000096 0.38 180.10
143. D(C 8,C 9,C 0,C 1) 1.79 0.000011 0.25 2.03
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.481 %)
Internal coordinates : 0.000 s ( 0.586 %)
B/P matrices and projection : 0.002 s (42.971 %)
Hessian update/contruction : 0.000 s ( 9.644 %)
Making the step : 0.001 s (29.665 %)
Converting the step to Cartesian: 0.000 s ( 3.640 %)
Storing new data : 0.000 s ( 1.025 %)
Checking convergence : 0.000 s ( 1.318 %)
Final printing : 0.001 s (10.649 %)
Total time : 0.005 s
Time for energy+gradient : 7.553 s
Time for complete geometry iter : 8.207 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 18 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.448593 0.698444 -0.494415
C -1.106562 1.367740 -0.570595
C -0.103373 0.892985 0.497793
C 1.337237 1.386784 0.166422
C 2.378305 0.262935 0.215399
C 1.993902 -0.909474 -0.705424
C 0.496756 -1.307622 -0.571347
C -0.148259 -0.648835 0.658395
C -1.572820 -1.142611 0.966294
C -2.653770 -0.447014 0.184031
H -3.281922 1.163075 -1.049030
H -0.678915 1.193812 -1.587676
H -1.217035 2.473275 -0.508875
H -0.426068 1.325788 1.470231
H 1.635094 2.217295 0.839588
H 1.344708 1.819611 -0.858738
H 3.375199 0.656973 -0.073632
H 2.493037 -0.097529 1.260264
H 2.645896 -1.778561 -0.476791
H 2.215575 -0.634949 -1.758649
H -0.070879 -1.010201 -1.478628
H 0.393684 -2.410895 -0.505299
H 0.475405 -0.917405 1.538561
H -1.785189 -1.014216 2.053880
H -1.630432 -2.241626 0.798529
H -3.660984 -0.897778 0.199201
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.627169 1.319868 -0.934308
1 C 6.0000 0 12.011 -2.091099 2.584654 -1.078268
2 C 6.0000 0 12.011 -0.195346 1.687497 0.940693
3 C 6.0000 0 12.011 2.527011 2.620641 0.314492
4 C 6.0000 0 12.011 4.494344 0.496874 0.407046
5 C 6.0000 0 12.011 3.767929 -1.718656 -1.333058
6 C 6.0000 0 12.011 0.938733 -2.471048 -1.079688
7 C 6.0000 0 12.011 -0.280168 -1.226120 1.244187
8 C 6.0000 0 12.011 -2.972199 -2.159221 1.826031
9 C 6.0000 0 12.011 -5.014898 -0.844735 0.347768
10 H 1.0000 0 1.008 -6.201933 2.197894 -1.982379
11 H 1.0000 0 1.008 -1.282962 2.255978 -3.000273
12 H 1.0000 0 1.008 -2.299863 4.673812 -0.961634
13 H 1.0000 0 1.008 -0.805153 2.505377 2.778335
14 H 1.0000 0 1.008 3.089879 4.190080 1.586591
15 H 1.0000 0 1.008 2.541130 3.438567 -1.622780
16 H 1.0000 0 1.008 6.378201 1.241499 -0.139144
17 H 1.0000 0 1.008 4.711157 -0.184302 2.381553
18 H 1.0000 0 1.008 5.000019 -3.360993 -0.901005
19 H 1.0000 0 1.008 4.186830 -1.199879 -3.323366
20 H 1.0000 0 1.008 -0.133942 -1.909004 -2.794202
21 H 1.0000 0 1.008 0.743955 -4.555931 -0.954878
22 H 1.0000 0 1.008 0.898385 -1.733644 2.907459
23 H 1.0000 0 1.008 -3.373518 -1.916591 3.881272
24 H 1.0000 0 1.008 -3.081069 -4.236059 1.509001
25 H 1.0000 0 1.008 -6.918256 -1.696555 0.376436
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.501601486879 0.00000000 0.00000000
C 2 1 0 1.540530461600 114.17038421 0.00000000
C 3 2 1 1.558524669707 110.90575711 167.48373763
C 4 3 2 1.532728773275 112.87525749 230.13204867
C 5 4 3 1.539552525007 111.69540668 55.19798457
C 6 5 4 1.554974901641 112.57013226 314.87319038
C 7 6 5 1.536980703658 111.30278821 347.40473808
C 8 7 6 1.538827891704 114.27111250 187.83514593
C 1 2 3 1.347019276638 122.73206187 342.90875134
H 1 2 3 1.103593261729 117.49753138 164.79936907
H 2 1 3 1.116954192463 108.60084952 122.51661779
H 2 1 3 1.112753916229 110.56603330 236.11806583
H 3 2 1 1.112244348172 107.30718631 286.81847605
H 4 3 2 1.109783575526 110.86845058 105.80272339
H 4 3 2 1.112811207104 108.98444150 350.20087906
H 5 4 3 1.110226883898 109.95812606 177.36345399
H 5 4 3 1.111233022997 109.75640010 292.98897383
H 6 5 4 1.110261698894 109.04508617 192.10252393
H 6 5 4 1.110759330401 109.21355701 76.98335004
H 7 6 5 1.110778556082 110.67290372 108.68124069
H 7 6 5 1.110043278646 110.42722963 225.12818068
H 8 7 6 1.111655093871 107.12733671 305.49888474
H 9 8 7 1.115539959851 109.53470173 153.94577873
H 9 8 7 1.113237896033 109.54417871 39.85258422
H 10 1 2 1.103584017026 119.55620905 180.44444600
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.837615572491 0.00000000 0.00000000
C 2 1 0 2.911180673387 114.17038421 0.00000000
C 3 2 1 2.945184798706 110.90575711 167.48373763
C 4 3 2 2.896437619070 112.87525749 230.13204867
C 5 4 3 2.909332641050 111.69540668 55.19798457
C 6 5 4 2.938476709222 112.57013226 314.87319038
C 7 6 5 2.904472603035 111.30278821 347.40473808
C 8 7 6 2.907963282560 114.27111250 187.83514593
C 1 2 3 2.545497529958 122.73206187 342.90875134
H 1 2 3 2.085489027909 117.49753138 164.79936907
H 2 1 3 2.110737527891 108.60084952 122.51661779
H 2 1 3 2.102800156121 110.56603330 236.11806583
H 3 2 1 2.101837212047 107.30718631 286.81847605
H 4 3 2 2.097187025667 110.86845058 105.80272339
H 4 3 2 2.102908420186 108.98444150 350.20087906
H 5 4 3 2.098024757084 109.95812606 177.36345399
H 5 4 3 2.099926084433 109.75640010 292.98897383
H 6 5 4 2.098090547892 109.04508617 192.10252393
H 6 5 4 2.099030935156 109.21355701 76.98335004
H 7 6 5 2.099067266428 110.67290372 108.68124069
H 7 6 5 2.097677793442 110.42722963 225.12818068
H 8 7 6 2.100723682794 107.12733671 305.49888474
H 9 8 7 2.108065015564 109.53470173 153.94577873
H 9 8 7 2.103714745406 109.54417871 39.85258422
H 10 1 2 2.085471557951 119.55620905 180.44444600
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5558
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13995
la=0 lb=0: 1862 shell pairs
la=1 lb=0: 2099 shell pairs
la=1 lb=1: 618 shell pairs
la=2 lb=0: 586 shell pairs
la=2 lb=1: 340 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.74
MB left = 4085.26
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.714350548954 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.625e-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 ... 110243
Total number of batches ... 1737
Average number of points per batch ... 63
Average number of grid points per atom ... 4240
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8655109533630139 0.00e+00 3.60e-04 3.33e-03 1.02e-02 0.700 0.3
2 -389.8657615869765323 -2.51e-04 3.32e-04 3.03e-03 7.93e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.8659554907119400 -1.94e-04 2.58e-04 2.29e-03 5.76e-03 0.700 0.2
4 -389.8660934126165785 -1.38e-04 6.41e-04 5.50e-03 4.09e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8664165728667967 -3.23e-04 2.65e-05 1.23e-04 7.94e-05 0.3
*** Restarting incremental Fock matrix formation ***
6 -389.8664168189728798 -2.46e-07 2.40e-05 1.40e-04 5.39e-05 0.3
7 -389.8664168845069753 -6.55e-08 6.51e-06 4.21e-05 1.00e-05 0.2
8 -389.8664168852362764 -7.29e-10 3.78e-06 3.62e-05 2.28e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86641689219391 Eh -10608.80454 eV
Components:
Nuclear Repulsion : 556.71435054895437 Eh 15148.96764 eV
Electronic Energy : -946.58076744114828 Eh -25757.77218 eV
One Electron Energy: -1629.16246386048601 Eh -44331.76442 eV
Two Electron Energy: 682.58169641933773 Eh 18573.99224 eV
Virial components:
Potential Energy : -774.84775307540531 Eh -21084.67929 eV
Kinetic Energy : 384.98133618321145 Eh 10475.87474 eV
Virial Ratio : 2.01268913645896
DFT components:
N(Alpha) : 37.999936072671 electrons
N(Beta) : 37.999936072671 electrons
N(Total) : 75.999872145342 electrons
E(X) : -57.070897774827 Eh
E(C) : -2.517606052662 Eh
E(XC) : -59.588503827489 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.2930e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.6153e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.7814e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.9440e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2779e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.9859e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028264515
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.894681406796
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000561111 0.000235013 -0.000189267
2 C : -0.000279972 0.000490793 -0.000235636
3 C : -0.000005450 0.000323707 0.000167613
4 C : 0.000368307 0.000462272 0.000068833
5 C : 0.000550680 0.000064426 0.000087163
6 C : 0.000470786 -0.000295705 -0.000228063
7 C : 0.000212225 -0.000516281 -0.000241337
8 C : -0.000030854 -0.000240422 0.000238939
9 C : -0.000339986 -0.000373712 0.000331233
10 C : -0.000589712 -0.000129501 0.000054409
11 H : -0.000117780 0.000049803 -0.000058520
12 H : -0.000096492 0.000133296 -0.000115282
13 H : -0.000073081 0.000148657 -0.000046322
14 H : -0.000010135 0.000121936 0.000100943
15 H : 0.000097722 0.000135173 0.000055930
16 H : 0.000096621 0.000130927 -0.000016511
17 H : 0.000128996 0.000029629 0.000000487
18 H : 0.000145995 0.000014726 0.000042525
19 H : 0.000105954 -0.000082757 -0.000043909
20 H : 0.000116884 -0.000067847 -0.000093701
21 H : 0.000050254 -0.000132379 -0.000116945
22 H : 0.000047528 -0.000174195 -0.000058416
23 H : 0.000016117 -0.000083100 0.000106791
24 H : -0.000087979 -0.000083592 0.000123789
25 H : -0.000083023 -0.000121717 0.000063759
26 H : -0.000132492 -0.000039150 0.000001494
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 ... 0.0018935743
RMS gradient ... 0.0002144051
MAX gradient ... 0.0005897124
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000131019 -0.000119490 0.000834545
2 C : -0.000093535 -0.000871523 0.000300595
3 C : -0.000519698 0.000314151 -0.000733136
4 C : -0.000054223 -0.000150265 0.000421447
5 C : -0.001108634 -0.000411452 0.000597655
6 C : 0.000425732 0.000125911 0.000124741
7 C : -0.000187676 0.000977092 -0.000500121
8 C : 0.000125093 -0.000534751 -0.000269486
9 C : 0.000446105 0.000521179 0.000328561
10 C : -0.000154279 0.000072073 -0.000529844
11 H : 0.000177100 0.000200795 -0.000119906
12 H : -0.000248565 -0.000099421 0.000064006
13 H : 0.000321507 0.000108696 -0.000265833
14 H : -0.000052000 -0.000302525 0.000125674
15 H : 0.000186441 0.000394363 -0.000449335
16 H : 0.000045442 -0.000010738 -0.000015562
17 H : -0.000079388 0.000094257 -0.000159976
18 H : 0.000247883 -0.000075514 0.000020058
19 H : 0.000003458 -0.000056946 0.000255122
20 H : 0.000010829 -0.000294222 -0.000068584
21 H : -0.000061229 0.000204392 0.000120801
22 H : 0.000051471 0.000005832 -0.000222031
23 H : 0.000216083 -0.000028310 0.000141029
24 H : 0.000054733 0.000011655 0.000037383
25 H : 0.000053500 -0.000042679 0.000054460
26 H : 0.000062830 -0.000032560 -0.000092265
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0004019993 0.0001084700 0.0006347914
Norm of the Cartesian gradient ... 0.0029141604
RMS gradient ... 0.0003299637
MAX gradient ... 0.0011086343
-------
TIMINGS
-------
Total SCF gradient time .... 1.508 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.078 sec ( 5.2%)
RI-J Coulomb gradient .... 0.271 sec ( 18.0%)
XC gradient .... 1.110 sec ( 73.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.894681407 Eh
Current gradient norm .... 0.002914160 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 .... 0.966567299
Lowest eigenvalues of augmented Hessian:
-0.000149421 0.001053482 0.003702219 0.015445797 0.022874716
Length of the computed step .... 0.265282159
The final length of the internal step .... 0.265282159
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0221840086
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0427054385 RMS(Int)= 0.7418954833
done
Storing new coordinates .... done
The predicted energy change is .... -0.000079968
Previously predicted energy change .... -0.000078155
Actually observed energy change .... -0.000080803
Ratio of predicted to observed change .... 1.033881982
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000808034 0.0000050000 NO
RMS gradient 0.0001969455 0.0001000000 NO
MAX gradient 0.0006038914 0.0003000000 NO
RMS step 0.0221840086 0.0020000000 NO
MAX step 0.0629229432 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0013 Max(Angles) 0.41
Max(Dihed) 3.61 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5016 -0.000489 0.0011 1.5027
2. B(C 2,C 1) 1.5405 -0.000604 0.0003 1.5409
3. B(C 3,C 2) 1.5585 -0.000147 0.0007 1.5592
4. B(C 4,C 3) 1.5327 -0.000213 0.0009 1.5337
5. B(C 5,C 4) 1.5396 -0.000382 -0.0007 1.5389
6. B(C 6,C 5) 1.5550 -0.000352 0.0011 1.5560
7. B(C 7,C 2) 1.5508 -0.000260 -0.0003 1.5505
8. B(C 7,C 6) 1.5370 -0.000239 0.0011 1.5380
9. B(C 8,C 7) 1.5388 -0.000393 0.0013 1.5402
10. B(C 9,C 8) 1.5047 0.000064 -0.0004 1.5044
11. B(C 9,C 0) 1.3470 -0.000505 0.0003 1.3473
12. B(H 10,C 0) 1.1036 0.000012 -0.0002 1.1034
13. B(H 11,C 1) 1.1170 -0.000141 0.0007 1.1176
14. B(H 12,C 1) 1.1128 0.000066 -0.0003 1.1124
15. B(H 13,C 2) 1.1122 0.000009 0.0000 1.1123
16. B(H 14,C 3) 1.1098 0.000074 -0.0005 1.1093
17. B(H 15,C 3) 1.1128 0.000005 -0.0003 1.1125
18. B(H 16,C 4) 1.1102 0.000002 -0.0002 1.1101
19. B(H 17,C 4) 1.1112 0.000073 -0.0001 1.1111
20. B(H 18,C 5) 1.1103 0.000100 -0.0003 1.1099
21. B(H 19,C 5) 1.1108 -0.000005 0.0002 1.1109
22. B(H 20,C 6) 1.1108 -0.000008 -0.0002 1.1105
23. B(H 21,C 6) 1.1100 -0.000024 -0.0001 1.1100
24. B(H 22,C 7) 1.1117 0.000237 -0.0004 1.1113
25. B(H 23,C 8) 1.1155 0.000024 -0.0001 1.1154
26. B(H 24,C 8) 1.1132 0.000031 0.0001 1.1133
27. B(H 25,C 9) 1.1036 -0.000047 -0.0000 1.1035
28. A(C 1,C 0,H 10) 117.50 -0.000351 0.02 117.52
29. A(C 9,C 0,H 10) 119.74 0.000274 -0.07 119.67
30. A(C 1,C 0,C 9) 122.73 0.000074 0.08 122.81
31. A(H 11,C 1,H 12) 104.08 -0.000081 0.02 104.10
32. A(C 2,C 1,H 12) 109.41 -0.000198 0.16 109.58
33. A(C 2,C 1,H 11) 109.52 0.000126 -0.01 109.52
34. A(C 0,C 1,H 11) 108.60 -0.000138 -0.11 108.49
35. A(C 0,C 1,C 2) 114.17 0.000214 -0.01 114.16
36. A(C 0,C 1,H 12) 110.57 0.000053 -0.07 110.50
37. A(C 7,C 2,H 13) 106.73 -0.000173 0.19 106.92
38. A(C 1,C 2,H 13) 107.31 0.000055 -0.23 107.07
39. A(C 3,C 2,H 13) 109.32 0.000019 -0.00 109.32
40. A(C 1,C 2,C 7) 111.06 -0.000199 -0.11 110.95
41. A(C 1,C 2,C 3) 110.91 0.000299 -0.09 110.82
42. A(C 3,C 2,C 7) 111.33 -0.000014 0.23 111.56
43. A(H 14,C 3,H 15) 105.42 -0.000154 0.37 105.79
44. A(C 4,C 3,H 15) 108.06 -0.000059 0.10 108.16
45. A(C 2,C 3,H 14) 110.87 0.000229 -0.28 110.59
46. A(C 2,C 3,C 4) 112.88 -0.000252 0.01 112.89
47. A(C 4,C 3,H 14) 110.31 0.000037 -0.21 110.09
48. A(C 2,C 3,H 15) 108.98 0.000201 0.03 109.01
49. A(C 5,C 4,H 16) 109.80 -0.000227 0.09 109.89
50. A(C 3,C 4,H 16) 109.96 -0.000128 0.17 110.13
51. A(C 3,C 4,C 5) 111.70 0.000032 0.08 111.78
52. A(H 16,C 4,H 17) 105.50 0.000032 0.00 105.50
53. A(C 5,C 4,H 17) 109.95 0.000090 -0.14 109.81
54. A(C 3,C 4,H 17) 109.76 0.000201 -0.22 109.54
55. A(C 4,C 5,C 6) 112.57 -0.000184 0.19 112.76
56. A(H 18,C 5,H 19) 105.76 -0.000008 -0.07 105.68
57. A(C 6,C 5,H 19) 109.71 -0.000063 -0.06 109.65
58. A(C 4,C 5,H 19) 109.21 0.000127 -0.41 108.80
59. A(C 6,C 5,H 18) 110.32 0.000040 0.21 110.53
60. A(C 4,C 5,H 18) 109.05 0.000101 0.12 109.17
61. A(H 20,C 6,H 21) 105.50 -0.000121 -0.03 105.47
62. A(C 5,C 6,H 21) 110.43 -0.000336 0.14 110.57
63. A(C 7,C 6,H 20) 108.92 0.000015 0.03 108.95
64. A(C 5,C 6,H 20) 110.67 0.000241 -0.32 110.35
65. A(C 7,C 6,H 21) 109.84 0.000225 -0.18 109.66
66. A(C 5,C 6,C 7) 111.30 -0.000020 0.35 111.66
67. A(C 8,C 7,H 22) 106.46 0.000156 -0.14 106.32
68. A(C 6,C 7,H 22) 107.13 -0.000036 0.06 107.19
69. A(C 2,C 7,H 22) 107.82 -0.000049 0.17 107.98
70. A(C 6,C 7,C 8) 114.27 0.000260 -0.36 113.91
71. A(C 2,C 7,C 8) 111.50 -0.000064 -0.02 111.48
72. A(C 2,C 7,C 6) 109.34 -0.000267 0.30 109.64
73. A(H 23,C 8,H 24) 104.52 -0.000085 0.06 104.58
74. A(C 7,C 8,C 9) 114.37 0.000121 0.18 114.55
75. A(C 9,C 8,H 24) 109.93 0.000051 -0.08 109.85
76. A(C 7,C 8,H 24) 109.54 -0.000104 -0.05 109.50
77. A(C 9,C 8,H 23) 108.47 0.000081 -0.06 108.41
78. A(C 7,C 8,H 23) 109.53 -0.000081 -0.06 109.47
79. A(C 0,C 9,C 8) 123.06 -0.000295 0.21 123.27
80. A(C 8,C 9,H 25) 117.37 0.000166 -0.08 117.29
81. A(C 0,C 9,H 25) 119.56 0.000129 -0.14 119.41
82. D(C 2,C 1,C 0,H 10) 164.80 -0.000122 -1.90 162.89
83. D(H 11,C 1,C 0,H 10) -72.68 0.000085 -2.01 -74.69
84. D(H 11,C 1,C 0,C 9) 105.43 -0.000025 -1.45 103.98
85. D(C 2,C 1,C 0,C 9) -17.09 -0.000232 -1.34 -18.43
86. D(H 12,C 1,C 0,C 9) -140.97 -0.000171 -1.51 -142.49
87. D(C 7,C 2,C 1,H 12) 167.62 0.000290 1.92 169.55
88. D(C 3,C 2,C 1,C 0) 167.48 0.000275 2.00 169.48
89. D(C 3,C 2,C 1,H 11) 45.47 0.000210 2.16 47.63
90. D(C 7,C 2,C 1,H 11) -78.89 0.000154 2.03 -76.85
91. D(C 3,C 2,C 1,H 12) -68.02 0.000346 2.05 -65.97
92. D(C 7,C 2,C 1,C 0) 43.12 0.000220 1.88 45.00
93. D(H 14,C 3,C 2,C 1) 105.80 -0.000031 2.64 108.44
94. D(C 4,C 3,C 2,C 7) -5.66 -0.000044 2.13 -3.54
95. D(C 4,C 3,C 2,C 1) -129.87 0.000005 2.17 -127.70
96. D(C 4,C 3,C 2,H 13) 112.01 -0.000254 2.46 114.47
97. D(H 14,C 3,C 2,H 13) -12.32 -0.000290 2.93 -9.39
98. D(H 14,C 3,C 2,C 7) -129.99 -0.000080 2.60 -127.39
99. D(H 16,C 4,C 3,H 14) -58.00 0.000137 -1.00 -59.00
100. D(C 5,C 4,C 3,H 15) -65.40 0.000298 -0.88 -66.28
101. D(H 16,C 4,C 3,C 2) 177.36 -0.000005 -0.50 176.87
102. D(C 5,C 4,C 3,H 14) 179.83 0.000494 -1.26 178.58
103. D(C 5,C 4,C 3,C 2) 55.20 0.000352 -0.76 54.44
104. D(H 16,C 4,C 3,H 15) 56.77 -0.000059 -0.62 56.15
105. D(H 18,C 5,C 4,H 17) -45.80 0.000184 -2.94 -48.74
106. D(H 18,C 5,C 4,H 16) 69.85 0.000144 -2.97 66.88
107. D(H 18,C 5,C 4,C 3) -167.90 -0.000156 -2.65 -170.55
108. D(C 6,C 5,C 4,H 17) 76.97 0.000182 -2.45 74.52
109. D(C 6,C 5,C 4,H 16) -167.38 0.000142 -2.48 -169.86
110. D(C 6,C 5,C 4,C 3) -45.13 -0.000158 -2.16 -47.29
111. D(C 7,C 6,C 5,H 18) 109.46 -0.000301 3.54 113.00
112. D(C 7,C 6,C 5,C 4) -12.60 -0.000331 3.10 -9.49
113. D(H 20,C 6,C 5,H 19) -13.15 -0.000155 3.61 -9.55
114. D(H 20,C 6,C 5,H 18) -129.26 -0.000131 3.60 -125.67
115. D(H 20,C 6,C 5,C 4) 108.68 -0.000161 3.16 111.84
116. D(C 7,C 6,C 5,H 19) -134.43 -0.000324 3.55 -130.88
117. D(C 8,C 7,C 6,H 20) 65.54 0.000087 -1.69 63.85
118. D(C 8,C 7,C 6,C 5) -172.16 0.000385 -1.84 -174.01
119. D(C 2,C 7,C 6,H 21) -175.31 0.000205 -1.50 -176.81
120. D(C 2,C 7,C 6,H 20) -60.22 0.000191 -1.62 -61.84
121. D(C 2,C 7,C 6,C 5) 62.08 0.000490 -1.78 60.30
122. D(C 8,C 7,C 2,H 13) 61.57 -0.000207 -1.14 60.43
123. D(C 8,C 7,C 2,C 3) -179.21 -0.000299 -0.93 -180.13
124. D(C 8,C 7,C 2,C 1) -55.09 -0.000066 -0.96 -56.04
125. D(C 6,C 7,C 2,H 13) -171.10 -0.000119 -1.38 -172.47
126. D(C 6,C 7,C 2,C 3) -51.87 -0.000211 -1.17 -53.04
127. D(C 8,C 7,C 6,H 21) -49.55 0.000100 -1.56 -51.11
128. D(C 6,C 7,C 2,C 1) 72.25 0.000021 -1.19 71.05
129. D(H 23,C 8,C 7,H 22) 35.90 -0.000041 -0.50 35.40
130. D(H 23,C 8,C 7,C 6) 153.95 0.000167 -0.69 153.26
131. D(H 23,C 8,C 7,C 2) -81.44 -0.000041 -0.59 -82.03
132. D(C 9,C 8,C 7,H 22) 157.90 0.000088 -0.50 157.40
133. D(C 9,C 8,C 7,C 6) -84.06 0.000297 -0.69 -84.75
134. D(C 9,C 8,C 7,C 2) 40.56 0.000088 -0.60 39.96
135. D(H 25,C 9,C 8,H 23) -70.17 -0.000034 1.53 -68.64
136. D(H 25,C 9,C 8,C 7) 167.26 -0.000073 1.53 168.79
137. D(C 0,C 9,C 8,H 24) -138.00 -0.000028 1.33 -136.67
138. D(C 0,C 9,C 8,H 23) 108.28 0.000003 1.33 109.61
139. D(C 0,C 9,C 8,C 7) -14.30 -0.000036 1.34 -12.96
140. D(H 25,C 9,C 0,H 10) -1.49 -0.000021 0.02 -1.47
141. D(H 25,C 9,C 0,C 1) -179.56 0.000103 -0.56 -180.12
142. D(C 8,C 9,C 0,H 10) -179.90 -0.000059 0.22 -179.68
143. D(C 8,C 9,C 0,C 1) 2.03 0.000064 -0.36 1.67
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.491 %)
Internal coordinates : 0.000 s ( 0.603 %)
B/P matrices and projection : 0.002 s (44.608 %)
Hessian update/contruction : 0.000 s ( 8.529 %)
Making the step : 0.001 s (30.096 %)
Converting the step to Cartesian: 0.000 s ( 3.416 %)
Storing new data : 0.000 s ( 0.625 %)
Checking convergence : 0.000 s ( 0.893 %)
Final printing : 0.000 s (10.717 %)
Total time : 0.004 s
Time for energy+gradient : 6.940 s
Time for complete geometry iter : 7.493 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 19 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.441630 0.697917 -0.502871
C -1.090544 1.348912 -0.594724
C -0.104279 0.891498 0.496306
C 1.339920 1.392602 0.189827
C 2.376716 0.262410 0.215666
C 1.983921 -0.889869 -0.726322
C 0.497443 -1.318881 -0.559374
C -0.147649 -0.648347 0.664934
C -1.575093 -1.140004 0.970398
C -2.654502 -0.437266 0.191844
H -3.275403 1.170218 -1.049971
H -0.659856 1.133779 -1.603321
H -1.186731 2.456949 -0.572412
H -0.451110 1.332675 1.456641
H 1.633126 2.196921 0.895271
H 1.356751 1.856137 -0.821413
H 3.377336 0.654180 -0.062750
H 2.485502 -0.119434 1.253417
H 2.660873 -1.751899 -0.551422
H 2.165960 -0.573185 -1.775495
H -0.085539 -1.053539 -1.466571
H 0.416220 -2.422075 -0.467956
H 0.470724 -0.915210 1.548885
H -1.787247 -1.015786 2.058382
H -1.636169 -2.237927 0.796139
H -3.668741 -0.870774 0.226383
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.614012 1.318872 -0.950288
1 C 6.0000 0 12.011 -2.060829 2.549074 -1.123865
2 C 6.0000 0 12.011 -0.197058 1.684686 0.937882
3 C 6.0000 0 12.011 2.532081 2.631636 0.358721
4 C 6.0000 0 12.011 4.491343 0.495883 0.407549
5 C 6.0000 0 12.011 3.749067 -1.681608 -1.372550
6 C 6.0000 0 12.011 0.940031 -2.492324 -1.057063
7 C 6.0000 0 12.011 -0.279016 -1.225198 1.256543
8 C 6.0000 0 12.011 -2.976494 -2.154296 1.833787
9 C 6.0000 0 12.011 -5.016282 -0.826314 0.362533
10 H 1.0000 0 1.008 -6.189615 2.211392 -1.984158
11 H 1.0000 0 1.008 -1.246946 2.142532 -3.029837
12 H 1.0000 0 1.008 -2.242597 4.642961 -1.081703
13 H 1.0000 0 1.008 -0.852475 2.518390 2.752652
14 H 1.0000 0 1.008 3.086160 4.151579 1.691817
15 H 1.0000 0 1.008 2.563887 3.507591 -1.552246
16 H 1.0000 0 1.008 6.382240 1.236222 -0.118580
17 H 1.0000 0 1.008 4.696918 -0.225697 2.368614
18 H 1.0000 0 1.008 5.028321 -3.310610 -1.042036
19 H 1.0000 0 1.008 4.093072 -1.083162 -3.355200
20 H 1.0000 0 1.008 -0.161645 -1.990900 -2.771417
21 H 1.0000 0 1.008 0.786541 -4.577059 -0.884308
22 H 1.0000 0 1.008 0.889539 -1.729496 2.926968
23 H 1.0000 0 1.008 -3.377407 -1.919557 3.889777
24 H 1.0000 0 1.008 -3.091911 -4.229070 1.504486
25 H 1.0000 0 1.008 -6.932915 -1.645525 0.427801
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502553228732 0.00000000 0.00000000
C 2 1 0 1.540224567164 113.81699612 0.00000000
C 3 2 1 1.559084372628 111.00534342 169.39352682
C 4 3 2 1.533931994603 112.70445124 232.42194766
C 5 4 3 1.539277949562 111.63942866 54.41232506
C 6 5 4 1.556129346244 112.61168795 312.75388623
C 7 6 5 1.537754865296 111.46466558 350.48595212
C 8 7 6 1.540334440575 114.04560885 185.88649609
C 1 2 3 1.347807435462 122.57735787 341.61143906
H 1 2 3 1.103433214050 117.62541604 162.95336235
H 2 1 3 1.117605823715 108.55941997 122.33441273
H 2 1 3 1.112428077873 110.64475701 235.94983648
H 3 2 1 1.112282219450 107.10509536 288.68306785
H 4 3 2 1.109301904203 110.66310849 108.55108688
H 4 3 2 1.112544288589 109.06276808 352.58667583
H 5 4 3 1.110062651161 110.18239621 176.84930403
H 5 4 3 1.111110044022 109.57955508 292.50654548
H 6 5 4 1.109932800779 109.22749037 189.48129112
H 6 5 4 1.110941568605 108.82854267 74.56178481
H 7 6 5 1.110531531162 110.36183897 111.78834890
H 7 6 5 1.109951582808 110.65571903 228.11757512
H 8 7 6 1.111291670231 107.16650355 303.28602283
H 9 8 7 1.115413720597 109.52081606 153.27524365
H 9 8 7 1.113342282226 109.54621019 39.09233992
H 10 1 2 1.103540396949 119.48218515 179.90546882
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839414103942 0.00000000 0.00000000
C 2 1 0 2.910602616678 113.81699612 0.00000000
C 3 2 1 2.946242483944 111.00534342 169.39352682
C 4 3 2 2.898711377858 112.70445124 232.42194766
C 5 4 3 2.908813768655 111.63942866 54.41232506
C 6 5 4 2.940658293360 112.61168795 312.75388623
C 7 6 5 2.905935556515 111.46466558 350.48595212
C 8 7 6 2.910810247334 114.04560885 185.88649609
C 1 2 3 2.546986934285 122.57735787 341.61143906
H 1 2 3 2.085186581626 117.62541604 162.95336235
H 2 1 3 2.111968932496 108.55941997 122.33441273
H 2 1 3 2.102184410864 110.64475701 235.94983648
H 3 2 1 2.101908778390 107.10509536 288.68306785
H 4 3 2 2.096276798781 110.66310849 108.55108688
H 4 3 2 2.102404017291 109.06276808 352.58667583
H 5 4 3 2.097714402189 110.18239621 176.84930403
H 5 4 3 2.099693687851 109.57955508 292.50654548
H 6 5 4 2.097469020528 109.22749037 189.48129112
H 6 5 4 2.099375315452 108.82854267 74.56178481
H 7 6 5 2.098600456980 110.36183897 111.78834890
H 7 6 5 2.097504513420 110.65571903 228.11757512
H 8 7 6 2.100036911645 107.16650355 303.28602283
H 9 8 7 2.107826457946 109.52081606 153.27524365
H 9 8 7 2.103912006721 109.54621019 39.09233992
H 10 1 2 2.085389127951 119.48218515 179.90546882
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5562
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13997
la=0 lb=0: 1863 shell pairs
la=1 lb=0: 2100 shell pairs
la=1 lb=1: 621 shell pairs
la=2 lb=0: 586 shell pairs
la=2 lb=1: 339 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.74
MB left = 4085.26
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.838944460871 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.636e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.008 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110271
Total number of batches ... 1739
Average number of points per batch ... 63
Average number of grid points per atom ... 4241
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: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8646800812405218 0.00e+00 5.13e-04 3.98e-03 1.07e-02 0.700 0.3
2 -389.8651856398169002 -5.06e-04 4.70e-04 3.64e-03 8.28e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.8655752449133161 -3.90e-04 3.66e-04 2.77e-03 6.01e-03 0.700 0.2
4 -389.8658518718424375 -2.77e-04 9.03e-04 6.67e-03 4.27e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8664993238703573 -6.47e-04 3.37e-05 1.80e-04 7.77e-05 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8664996549455282 -3.31e-07 2.67e-05 1.25e-04 3.79e-05 0.3
7 -389.8664997374684162 -8.25e-08 5.72e-06 3.94e-05 5.42e-06 0.2
8 -389.8664997281169917 9.35e-09 3.68e-06 2.28e-05 9.17e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86649973984515 Eh -10608.80680 eV
Components:
Nuclear Repulsion : 556.83894446087083 Eh 15152.35801 eV
Electronic Energy : -946.70544420071599 Eh -25761.16481 eV
One Electron Energy: -1629.41260224694656 Eh -44338.57104 eV
Two Electron Energy: 682.70715804623057 Eh 18577.40623 eV
Virial components:
Potential Energy : -774.84098240383310 Eh -21084.49505 eV
Kinetic Energy : 384.97448266398794 Eh 10475.68825 eV
Virial Ratio : 2.01270738008921
DFT components:
N(Alpha) : 37.999933010238 electrons
N(Beta) : 37.999933010238 electrons
N(Total) : 75.999866020476 electrons
E(X) : -57.069385141956 Eh
E(C) : -2.517495178962 Eh
E(XC) : -59.586880320918 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.3514e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2761e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.6772e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.7652e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.1701e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.0237e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028287675
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.894787414792
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000560024 0.000236266 -0.000192187
2 C : -0.000280941 0.000486652 -0.000244669
3 C : -0.000006393 0.000323316 0.000167697
4 C : 0.000368991 0.000464075 0.000078300
5 C : 0.000552397 0.000063902 0.000088043
6 C : 0.000472916 -0.000292348 -0.000235927
7 C : 0.000211247 -0.000520588 -0.000236874
8 C : -0.000031489 -0.000240503 0.000241043
9 C : -0.000340315 -0.000372180 0.000332217
10 C : -0.000589829 -0.000125190 0.000056688
11 H : -0.000117780 0.000050253 -0.000058686
12 H : -0.000097313 0.000130557 -0.000116925
13 H : -0.000072548 0.000148933 -0.000050495
14 H : -0.000011574 0.000121540 0.000098932
15 H : 0.000097246 0.000134717 0.000059075
16 H : 0.000095647 0.000132132 -0.000013867
17 H : 0.000129396 0.000029354 0.000000805
18 H : 0.000145905 0.000014272 0.000041817
19 H : 0.000105657 -0.000081731 -0.000046480
20 H : 0.000119952 -0.000067270 -0.000096089
21 H : 0.000049498 -0.000135213 -0.000115934
22 H : 0.000047719 -0.000174864 -0.000055792
23 H : 0.000015592 -0.000083577 0.000108738
24 H : -0.000088237 -0.000083123 0.000124031
25 H : -0.000082998 -0.000121424 0.000063848
26 H : -0.000132725 -0.000037957 0.000002691
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 ... 0.0018973473
RMS gradient ... 0.0002148323
MAX gradient ... 0.0005898290
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000119576 0.000098452 0.000107384
2 C : 0.000243124 -0.000243490 0.001067752
3 C : -0.000361101 -0.000376409 0.000035453
4 C : -0.000150377 0.001061163 0.000011859
5 C : -0.000306711 -0.000000024 0.000231849
6 C : 0.000357082 -0.000586414 0.000406096
7 C : -0.000598914 0.000215444 -0.000469329
8 C : 0.000890369 0.000227115 -0.000309139
9 C : 0.000256086 0.000104988 0.000584998
10 C : -0.000295844 -0.000620786 -0.000220897
11 H : 0.000198476 0.000319074 0.000052589
12 H : -0.000433078 -0.000300797 -0.000340549
13 H : 0.000306260 0.000050783 -0.000661899
14 H : -0.000184481 -0.000074448 0.000046628
15 H : -0.000051923 0.000015423 -0.000184277
16 H : -0.000039754 -0.000295564 -0.000123121
17 H : -0.000003518 -0.000063133 0.000130344
18 H : -0.000057123 -0.000008683 -0.000058090
19 H : 0.000098036 0.000096713 -0.000017754
20 H : -0.000060965 -0.000048907 0.000023592
21 H : 0.000379112 0.000387694 0.000013116
22 H : -0.000175186 0.000026101 -0.000394304
23 H : -0.000078728 -0.000273742 0.000089156
24 H : 0.000098577 0.000117610 0.000023085
25 H : 0.000057776 -0.000030074 -0.000070268
26 H : 0.000032382 0.000201913 0.000025726
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000574479 0.0004690283 0.0006831922
Norm of the Cartesian gradient ... 0.0028214934
RMS gradient ... 0.0003194712
MAX gradient ... 0.0010677517
-------
TIMINGS
-------
Total SCF gradient time .... 1.450 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.071 sec ( 4.9%)
RI-J Coulomb gradient .... 0.269 sec ( 18.6%)
XC gradient .... 1.067 sec ( 73.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.894787415 Eh
Current gradient norm .... 0.002821493 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 .... 0.953759185
Lowest eigenvalues of augmented Hessian:
-0.000256723 0.000969678 0.003621122 0.011947041 0.019126183
Length of the computed step .... 0.315144348
The final length of the internal step .... 0.315144348
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0263536943
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0497412395 RMS(Int)= 0.0263127381
Iter 5: RMS(Cart)= 0.0000000172 RMS(Int)= 0.0000000117
done
Storing new coordinates .... done
The predicted energy change is .... -0.000141110
Previously predicted energy change .... -0.000079968
Actually observed energy change .... -0.000106008
Ratio of predicted to observed change .... 1.325626985
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001060080 0.0000050000 NO
RMS gradient 0.0002089958 0.0001000000 NO
MAX gradient 0.0005562049 0.0003000000 NO
RMS step 0.0263536943 0.0020000000 NO
MAX step 0.0858284731 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0017 Max(Angles) 0.59
Max(Dihed) 4.92 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) 1.5026 -0.000227 0.0012 1.5037
2. B(C 2,C 1) 1.5402 -0.000250 0.0010 1.5412
3. B(C 3,C 2) 1.5591 -0.000094 0.0003 1.5593
4. B(C 4,C 3) 1.5339 0.000139 0.0008 1.5348
5. B(C 5,C 4) 1.5393 0.000010 -0.0012 1.5381
6. B(C 6,C 5) 1.5561 -0.000089 0.0012 1.5573
7. B(C 7,C 2) 1.5497 -0.000094 -0.0012 1.5484
8. B(C 7,C 6) 1.5378 0.000124 0.0007 1.5385
9. B(C 8,C 7) 1.5403 0.000008 0.0017 1.5420
10. B(C 9,C 8) 1.5050 0.000095 0.0001 1.5051
11. B(C 9,C 0) 1.3478 0.000015 0.0007 1.3485
12. B(H 10,C 0) 1.1034 -0.000037 -0.0003 1.1032
13. B(H 11,C 1) 1.1176 0.000201 -0.0001 1.1175
14. B(H 12,C 1) 1.1124 0.000013 -0.0005 1.1119
15. B(H 13,C 2) 1.1123 0.000068 -0.0001 1.1122
16. B(H 14,C 3) 1.1093 -0.000119 -0.0004 1.1089
17. B(H 15,C 3) 1.1125 -0.000016 -0.0004 1.1121
18. B(H 16,C 4) 1.1101 -0.000061 -0.0001 1.1100
19. B(H 17,C 4) 1.1111 -0.000050 0.0000 1.1111
20. B(H 18,C 5) 1.1099 -0.000014 -0.0003 1.1096
21. B(H 19,C 5) 1.1109 -0.000051 0.0004 1.1113
22. B(H 20,C 6) 1.1105 -0.000116 -0.0001 1.1104
23. B(H 21,C 6) 1.1100 -0.000044 -0.0000 1.1099
24. B(H 22,C 7) 1.1113 0.000091 -0.0004 1.1108
25. B(H 23,C 8) 1.1154 0.000015 -0.0001 1.1153
26. B(H 24,C 8) 1.1133 0.000035 0.0001 1.1134
27. B(H 25,C 9) 1.1035 -0.000110 0.0000 1.1036
28. A(C 1,C 0,H 10) 117.63 -0.000362 0.35 117.97
29. A(C 9,C 0,H 10) 119.78 0.000358 -0.01 119.77
30. A(C 1,C 0,C 9) 122.58 0.000006 -0.31 122.26
31. A(H 11,C 1,H 12) 104.07 -0.000232 0.23 104.30
32. A(C 2,C 1,H 12) 109.69 0.000082 0.28 109.97
33. A(C 2,C 1,H 11) 109.59 0.000343 -0.09 109.50
34. A(C 0,C 1,H 11) 108.56 -0.000384 0.12 108.68
35. A(C 0,C 1,C 2) 113.82 0.000265 -0.51 113.31
36. A(C 0,C 1,H 12) 110.64 -0.000118 0.04 110.69
37. A(C 7,C 2,H 13) 106.94 -0.000015 0.23 107.18
38. A(C 1,C 2,H 13) 107.11 -0.000047 -0.34 106.77
39. A(C 3,C 2,H 13) 109.33 -0.000009 -0.11 109.23
40. A(C 1,C 2,C 7) 110.75 -0.000244 -0.21 110.53
41. A(C 1,C 2,C 3) 111.01 0.000128 0.11 111.12
42. A(C 3,C 2,C 7) 111.51 0.000175 0.28 111.79
43. A(H 14,C 3,H 15) 105.78 0.000196 0.38 106.16
44. A(C 4,C 3,H 15) 108.18 -0.000185 0.22 108.40
45. A(C 2,C 3,H 14) 110.66 0.000018 -0.28 110.38
46. A(C 2,C 3,C 4) 112.70 -0.000327 -0.13 112.58
47. A(C 4,C 3,H 14) 110.17 0.000066 -0.27 109.91
48. A(C 2,C 3,H 15) 109.06 0.000265 0.14 109.20
49. A(C 5,C 4,H 16) 109.92 -0.000167 0.13 110.06
50. A(C 3,C 4,H 16) 110.18 0.000062 0.25 110.44
51. A(C 3,C 4,C 5) 111.64 -0.000007 0.00 111.64
52. A(H 16,C 4,H 17) 105.50 0.000089 -0.04 105.46
53. A(C 5,C 4,H 17) 109.83 -0.000024 -0.16 109.67
54. A(C 3,C 4,H 17) 109.58 0.000053 -0.21 109.37
55. A(C 4,C 5,C 6) 112.61 -0.000027 0.05 112.66
56. A(H 18,C 5,H 19) 105.68 0.000084 -0.13 105.55
57. A(C 6,C 5,H 19) 109.66 -0.000155 -0.06 109.60
58. A(C 4,C 5,H 19) 108.83 -0.000125 -0.34 108.49
59. A(C 6,C 5,H 18) 110.58 0.000057 0.27 110.86
60. A(C 4,C 5,H 18) 109.23 0.000170 0.20 109.43
61. A(H 20,C 6,H 21) 105.45 -0.000193 -0.14 105.31
62. A(C 5,C 6,H 21) 110.66 -0.000160 0.17 110.83
63. A(C 7,C 6,H 20) 109.03 0.000275 0.09 109.11
64. A(C 5,C 6,H 20) 110.36 -0.000107 -0.22 110.14
65. A(C 7,C 6,H 21) 109.70 0.000364 -0.38 109.32
66. A(C 5,C 6,C 7) 111.46 -0.000170 0.44 111.90
67. A(C 8,C 7,H 22) 106.34 -0.000288 0.00 106.34
68. A(C 6,C 7,H 22) 107.17 0.000080 0.08 107.25
69. A(C 2,C 7,H 22) 108.04 0.000256 0.12 108.16
70. A(C 6,C 7,C 8) 114.05 0.000287 -0.59 113.45
71. A(C 2,C 7,C 8) 111.39 -0.000120 -0.13 111.25
72. A(C 2,C 7,C 6) 109.57 -0.000201 0.54 110.11
73. A(H 23,C 8,H 24) 104.60 0.000040 0.05 104.65
74. A(C 7,C 8,C 9) 114.39 0.000259 -0.07 114.33
75. A(C 9,C 8,H 24) 109.89 -0.000050 -0.06 109.82
76. A(C 7,C 8,H 24) 109.55 -0.000106 0.00 109.55
77. A(C 9,C 8,H 23) 108.43 0.000078 -0.02 108.41
78. A(C 7,C 8,H 23) 109.52 -0.000241 0.11 109.63
79. A(C 0,C 9,C 8) 123.14 -0.000368 0.10 123.24
80. A(C 8,C 9,H 25) 117.36 0.000324 -0.06 117.29
81. A(C 0,C 9,H 25) 119.48 0.000043 -0.05 119.43
82. D(C 2,C 1,C 0,H 10) 162.95 -0.000309 -1.04 161.91
83. D(H 11,C 1,C 0,H 10) -74.71 0.000029 -1.40 -76.11
84. D(H 11,C 1,C 0,C 9) 103.95 0.000128 -0.39 103.55
85. D(C 2,C 1,C 0,C 9) -18.39 -0.000211 -0.04 -18.43
86. D(H 12,C 1,C 0,C 9) -142.44 -0.000427 -0.05 -142.49
87. D(C 7,C 2,C 1,H 12) 169.52 0.000414 0.33 169.85
88. D(C 3,C 2,C 1,C 0) 169.39 0.000451 0.76 170.15
89. D(C 3,C 2,C 1,H 11) 47.63 0.000511 1.02 48.65
90. D(C 7,C 2,C 1,H 11) -76.81 0.000370 0.70 -76.11
91. D(C 3,C 2,C 1,H 12) -66.04 0.000556 0.65 -65.39
92. D(C 7,C 2,C 1,C 0) 44.96 0.000310 0.44 45.40
93. D(H 14,C 3,C 2,C 1) 108.55 -0.000048 3.03 111.58
94. D(C 4,C 3,C 2,C 7) -3.58 -0.000284 2.35 -1.22
95. D(C 4,C 3,C 2,C 1) -127.58 -0.000189 2.35 -125.23
96. D(C 4,C 3,C 2,H 13) 114.48 -0.000202 2.77 117.24
97. D(H 14,C 3,C 2,H 13) -9.39 -0.000062 3.44 -5.95
98. D(H 14,C 3,C 2,C 7) -127.45 -0.000144 3.03 -124.42
99. D(H 16,C 4,C 3,H 14) -59.01 0.000024 -1.45 -60.46
100. D(C 5,C 4,C 3,H 15) -66.26 0.000364 -1.38 -67.64
101. D(H 16,C 4,C 3,C 2) 176.85 0.000189 -0.77 176.08
102. D(C 5,C 4,C 3,H 14) 178.55 0.000199 -1.81 176.74
103. D(C 5,C 4,C 3,C 2) 54.41 0.000363 -1.13 53.28
104. D(H 16,C 4,C 3,H 15) 56.18 0.000189 -1.02 55.16
105. D(H 18,C 5,C 4,H 17) -48.76 -0.000119 -3.45 -52.21
106. D(H 18,C 5,C 4,H 16) 66.89 -0.000121 -3.53 63.37
107. D(H 18,C 5,C 4,C 3) -170.52 -0.000164 -3.10 -173.62
108. D(C 6,C 5,C 4,H 17) 74.51 0.000060 -2.92 71.60
109. D(C 6,C 5,C 4,H 16) -169.83 0.000058 -2.99 -172.82
110. D(C 6,C 5,C 4,C 3) -47.25 0.000015 -2.57 -49.81
111. D(C 7,C 6,C 5,H 18) 113.00 -0.000237 4.68 117.67
112. D(C 7,C 6,C 5,C 4) -9.51 -0.000480 4.17 -5.34
113. D(H 20,C 6,C 5,H 19) -9.55 -0.000032 4.88 -4.67
114. D(H 20,C 6,C 5,H 18) -125.70 -0.000076 4.92 -120.78
115. D(H 20,C 6,C 5,C 4) 111.79 -0.000319 4.42 116.20
116. D(C 7,C 6,C 5,H 19) -130.85 -0.000193 4.64 -126.21
117. D(C 8,C 7,C 6,H 20) 63.81 0.000395 -3.34 60.47
118. D(C 8,C 7,C 6,C 5) -174.11 0.000336 -3.27 -177.38
119. D(C 2,C 7,C 6,H 21) -176.82 0.000377 -2.80 -179.62
120. D(C 2,C 7,C 6,H 20) -61.81 0.000500 -3.14 -64.95
121. D(C 2,C 7,C 6,C 5) 60.27 0.000441 -3.07 57.20
122. D(C 8,C 7,C 2,H 13) 60.41 -0.000278 -0.43 59.98
123. D(C 8,C 7,C 2,C 3) 179.89 -0.000199 -0.23 179.65
124. D(C 8,C 7,C 2,C 1) -55.97 -0.000085 -0.02 -55.98
125. D(C 6,C 7,C 2,H 13) -172.46 -0.000146 -0.88 -173.35
126. D(C 6,C 7,C 2,C 3) -52.98 -0.000066 -0.69 -53.67
127. D(C 8,C 7,C 6,H 21) -51.20 0.000273 -3.00 -54.20
128. D(C 6,C 7,C 2,C 1) 71.16 0.000048 -0.47 70.69
129. D(H 23,C 8,C 7,H 22) 35.40 0.000064 -0.67 34.72
130. D(H 23,C 8,C 7,C 6) 153.28 0.000136 -0.91 152.37
131. D(H 23,C 8,C 7,C 2) -82.07 -0.000007 -0.77 -82.84
132. D(C 9,C 8,C 7,H 22) 157.34 0.000166 -0.66 156.68
133. D(C 9,C 8,C 7,C 6) -84.78 0.000238 -0.90 -85.68
134. D(C 9,C 8,C 7,C 2) 39.87 0.000095 -0.75 39.12
135. D(H 25,C 9,C 8,H 23) -68.64 0.000035 1.28 -67.36
136. D(H 25,C 9,C 8,C 7) 168.82 0.000110 1.20 170.02
137. D(C 0,C 9,C 8,H 24) -136.65 0.000058 1.18 -135.47
138. D(C 0,C 9,C 8,H 23) 109.58 -0.000006 1.17 110.75
139. D(C 0,C 9,C 8,C 7) -12.96 0.000069 1.09 -11.87
140. D(H 25,C 9,C 0,H 10) -1.46 0.000001 0.25 -1.22
141. D(H 25,C 9,C 0,C 1) 179.91 -0.000090 -0.79 179.12
142. D(C 8,C 9,C 0,H 10) -179.65 0.000037 0.37 -179.28
143. D(C 8,C 9,C 0,C 1) 1.72 -0.000053 -0.66 1.06
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.481 %)
Internal coordinates : 0.000 s ( 0.634 %)
B/P matrices and projection : 0.002 s (43.981 %)
Hessian update/contruction : 0.000 s ( 8.718 %)
Making the step : 0.001 s (30.653 %)
Converting the step to Cartesian: 0.000 s ( 3.474 %)
Storing new data : 0.000 s ( 0.568 %)
Checking convergence : 0.000 s ( 0.765 %)
Final printing : 0.000 s (10.728 %)
Total time : 0.005 s
Time for energy+gradient : 6.695 s
Time for complete geometry iter : 7.237 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 20 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.430091 0.696189 -0.522669
C -1.074066 1.340500 -0.610759
C -0.102566 0.891088 0.499084
C 1.344227 1.397616 0.212076
C 2.376728 0.262490 0.204538
C 1.968370 -0.869990 -0.752301
C 0.500438 -1.340278 -0.531695
C -0.147911 -0.647126 0.679267
C -1.580754 -1.136291 0.970512
C -2.651670 -0.429188 0.185495
H -3.263232 1.171345 -1.067740
H -0.631818 1.105346 -1.609681
H -1.167301 2.448486 -0.605298
H -0.468056 1.343228 1.447194
H 1.637220 2.168731 0.953210
H 1.365862 1.898218 -0.780748
H 3.378716 0.651858 -0.072046
H 2.489345 -0.140135 1.234024
H 2.675750 -1.717898 -0.643415
H 2.092109 -0.511317 -1.796867
H -0.108413 -1.133786 -1.437093
H 0.455490 -2.440525 -0.392603
H 0.458774 -0.908274 1.572414
H -1.803268 -1.016283 2.056816
H -1.643192 -2.233250 0.790180
H -3.670695 -0.850754 0.227596
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.592207 1.315606 -0.987701
1 C 6.0000 0 12.011 -2.029691 2.533178 -1.154168
2 C 6.0000 0 12.011 -0.193821 1.683913 0.943132
3 C 6.0000 0 12.011 2.540221 2.641112 0.400765
4 C 6.0000 0 12.011 4.491365 0.496034 0.386521
5 C 6.0000 0 12.011 3.719680 -1.644044 -1.421644
6 C 6.0000 0 12.011 0.945691 -2.532758 -1.004758
7 C 6.0000 0 12.011 -0.279511 -1.222891 1.283628
8 C 6.0000 0 12.011 -2.987193 -2.147279 1.834002
9 C 6.0000 0 12.011 -5.010930 -0.811048 0.350534
10 H 1.0000 0 1.008 -6.166615 2.213520 -2.017735
11 H 1.0000 0 1.008 -1.193962 2.088802 -3.041856
12 H 1.0000 0 1.008 -2.205878 4.626968 -1.143847
13 H 1.0000 0 1.008 -0.884498 2.538334 2.734800
14 H 1.0000 0 1.008 3.093898 4.098308 1.801305
15 H 1.0000 0 1.008 2.581105 3.587113 -1.475399
16 H 1.0000 0 1.008 6.384848 1.231834 -0.136148
17 H 1.0000 0 1.008 4.704181 -0.264816 2.331967
18 H 1.0000 0 1.008 5.056435 -3.246357 -1.215879
19 H 1.0000 0 1.008 3.953513 -0.966248 -3.395586
20 H 1.0000 0 1.008 -0.204872 -2.142546 -2.715713
21 H 1.0000 0 1.008 0.860752 -4.611925 -0.741912
22 H 1.0000 0 1.008 0.866958 -1.716388 2.971432
23 H 1.0000 0 1.008 -3.407682 -1.920497 3.886819
24 H 1.0000 0 1.008 -3.105183 -4.220231 1.493224
25 H 1.0000 0 1.008 -6.936608 -1.607692 0.430095
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503895389152 0.00000000 0.00000000
C 2 1 0 1.541926431183 113.64540221 0.00000000
C 3 2 1 1.559536621102 110.93930994 170.20804067
C 4 3 2 1.534479274784 112.63517878 234.67153230
C 5 4 3 1.537793762428 111.66328570 53.26090663
C 6 5 4 1.557132712907 112.61901888 310.18655566
C 7 6 5 1.538584880544 111.88197441 354.71301230
C 8 7 6 1.541799859005 113.41299275 182.72639452
C 1 2 3 1.347985675802 122.45685004 341.52977873
H 1 2 3 1.103176710622 117.87153024 161.85327308
H 2 1 3 1.117463486216 108.60563034 122.04986696
H 2 1 3 1.111914941805 110.54978397 235.93056148
H 3 2 1 1.112171442196 106.74156957 289.13924644
H 4 3 2 1.108937471413 110.36286229 111.47060887
H 4 3 2 1.112100847251 109.18059636 355.13492106
H 5 4 3 1.109994337618 110.43394925 176.06947716
H 5 4 3 1.111139211922 109.37172520 291.69187229
H 6 5 4 1.109589986339 109.41474834 186.39968795
H 6 5 4 1.111339342898 108.51708990 71.71772810
H 7 6 5 1.110443620215 110.19460641 116.25292261
H 7 6 5 1.109915053614 110.81315956 232.42699988
H 8 7 6 1.110845265567 107.26334798 299.81181220
H 9 8 7 1.115334078973 109.58777334 152.36156019
H 9 8 7 1.113435030263 109.51742102 38.12202073
H 10 1 2 1.103586350346 119.38905110 179.10891441
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.841950419564 0.00000000 0.00000000
C 2 1 0 2.913818673591 113.64540221 0.00000000
C 3 2 1 2.947097109704 110.93930994 170.20804067
C 4 3 2 2.899745587520 112.63517878 234.67153230
C 5 4 3 2.906009061440 111.66328570 53.26090663
C 6 5 4 2.942554381564 112.61901888 310.18655566
C 7 6 5 2.907504058020 111.88197441 354.71301230
C 8 7 6 2.913579486838 113.41299275 182.72639452
C 1 2 3 2.547323759715 122.45685004 341.52977873
H 1 2 3 2.084701860396 117.87153024 161.85327308
H 2 1 3 2.111699953605 108.60563034 122.04986696
H 2 1 3 2.101214724227 110.54978397 235.93056148
H 3 2 1 2.101699439718 106.74156957 289.13924644
H 4 3 2 2.095588120614 110.36286229 111.47060887
H 4 3 2 2.101566034606 109.18059636 355.13492106
H 5 4 3 2.097585308302 110.43394925 176.06947716
H 5 4 3 2.099748807194 109.37172520 291.69187229
H 6 5 4 2.096821195123 109.41474834 186.39968795
H 6 5 4 2.100126999930 108.51708990 71.71772810
H 7 6 5 2.098434329366 110.19460641 116.25292261
H 7 6 5 2.097435483247 110.81315956 232.42699988
H 8 7 6 2.099193329084 107.26334798 299.81181220
H 9 8 7 2.107675957088 109.58777334 152.36156019
H 9 8 7 2.104087275111 109.51742102 38.12202073
H 10 1 2 2.085475967287 119.38905110 179.10891441
************************************************************
* 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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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
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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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5563
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13982
la=0 lb=0: 1863 shell pairs
la=1 lb=0: 2100 shell pairs
la=1 lb=1: 622 shell pairs
la=2 lb=0: 586 shell pairs
la=2 lb=1: 339 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.74
MB left = 4085.26
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.793598407069 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.614e-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 ... 110289
Total number of batches ... 1737
Average number of points per batch ... 63
Average number of grid points per atom ... 4242
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: 29.3 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: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8642664009552163 0.00e+00 6.11e-04 4.89e-03 1.61e-02 0.700 0.2
2 -389.8649467873128742 -6.80e-04 5.58e-04 4.48e-03 1.25e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8654692750716322 -5.22e-04 4.34e-04 3.41e-03 9.06e-03 0.700 0.2
4 -389.8658397633610093 -3.70e-04 1.07e-03 8.22e-03 6.44e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8667064635219504 -8.67e-04 3.79e-05 2.27e-04 9.90e-05 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8667068160998497 -3.53e-07 2.82e-05 1.60e-04 3.35e-05 0.2
7 -389.8667068928385788 -7.67e-08 6.62e-06 5.00e-05 6.17e-06 0.2
8 -389.8667068852803368 7.56e-09 4.28e-06 2.79e-05 7.86e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86670689952837 Eh -10608.81244 eV
Components:
Nuclear Repulsion : 556.79359840706877 Eh 15151.12408 eV
Electronic Energy : -946.66030530659714 Eh -25759.93652 eV
One Electron Energy: -1629.32507394583649 Eh -44336.18927 eV
Two Electron Energy: 682.66476863923936 Eh 18576.25275 eV
Virial components:
Potential Energy : -774.83561069359735 Eh -21084.34887 eV
Kinetic Energy : 384.96890379406904 Eh 10475.53644 eV
Virial Ratio : 2.01272259410355
DFT components:
N(Alpha) : 37.999947386232 electrons
N(Beta) : 37.999947386232 electrons
N(Total) : 75.999894772465 electrons
E(X) : -57.068109812499 Eh
E(C) : -2.517222948250 Eh
E(XC) : -59.585332760749 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.5582e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.7853e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.2808e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 9.9005e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.8593e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6307e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028291279
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.894998178393
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000559352 0.000237521 -0.000198847
2 C : -0.000282127 0.000487839 -0.000249394
3 C : -0.000006409 0.000324382 0.000170005
4 C : 0.000370003 0.000465635 0.000087071
5 C : 0.000554871 0.000063829 0.000084744
6 C : 0.000474449 -0.000289038 -0.000246561
7 C : 0.000210904 -0.000530329 -0.000225185
8 C : -0.000032715 -0.000241406 0.000246578
9 C : -0.000341177 -0.000370631 0.000331005
10 C : -0.000590394 -0.000121706 0.000053915
11 H : -0.000117226 0.000050237 -0.000059730
12 H : -0.000097146 0.000129274 -0.000117809
13 H : -0.000072054 0.000148863 -0.000053139
14 H : -0.000012132 0.000121693 0.000097815
15 H : 0.000097126 0.000133518 0.000061951
16 H : 0.000094571 0.000132940 -0.000011710
17 H : 0.000129632 0.000029002 0.000000049
18 H : 0.000145453 0.000013867 0.000039833
19 H : 0.000104928 -0.000080274 -0.000049715
20 H : 0.000122789 -0.000066862 -0.000099371
21 H : 0.000048542 -0.000139926 -0.000113057
22 H : 0.000048032 -0.000174863 -0.000050620
23 H : 0.000014308 -0.000083989 0.000112538
24 H : -0.000089006 -0.000082269 0.000123710
25 H : -0.000082903 -0.000120368 0.000063278
26 H : -0.000132968 -0.000036938 0.000002646
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 ... 0.0019041259
RMS gradient ... 0.0002155998
MAX gradient ... 0.0005903935
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000694683 -0.000174597 -0.001052517
2 C : 0.000352505 0.001582134 0.001362464
3 C : 0.000546367 -0.001354107 0.001158569
4 C : -0.000270845 0.002016908 -0.000953908
5 C : 0.000167284 0.000591837 -0.000531955
6 C : 0.000552127 -0.001074316 0.001082417
7 C : -0.001010678 -0.000386737 -0.000113198
8 C : 0.001589210 0.000375144 -0.000001906
9 C : -0.000234608 -0.000217440 0.000126631
10 C : 0.000069656 -0.000730039 0.000106348
11 H : 0.000043756 0.000229507 0.000429521
12 H : -0.000441184 -0.000591425 -0.000147190
13 H : 0.000044175 -0.000124540 -0.000695211
14 H : -0.000319639 0.000374582 -0.000240941
15 H : -0.000275730 -0.000505797 0.000198493
16 H : -0.000088489 -0.000496267 -0.000181676
17 H : 0.000149334 -0.000321579 0.000416960
18 H : -0.000333990 0.000104058 -0.000141356
19 H : 0.000278676 0.000347591 -0.000319830
20 H : -0.000000173 -0.000000134 -0.000002107
21 H : 0.000615122 0.000287238 -0.000040899
22 H : -0.000406037 0.000032477 -0.000482533
23 H : -0.000478715 -0.000502941 0.000008753
24 H : 0.000112419 0.000157677 0.000009544
25 H : 0.000030531 -0.000019805 -0.000204714
26 H : 0.000003608 0.000400571 0.000210240
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0002652331 0.0005575288 0.0003987547
Norm of the Cartesian gradient ... 0.0052034858
RMS gradient ... 0.0005891787
MAX gradient ... 0.0020169083
-------
TIMINGS
-------
Total SCF gradient time .... 1.258 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.059 sec ( 4.7%)
RI-J Coulomb gradient .... 0.258 sec ( 20.5%)
XC gradient .... 0.897 sec ( 71.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.894998178 Eh
Current gradient norm .... 0.005203486 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 .... 0.828083316
Lowest eigenvalues of augmented Hessian:
-0.000521253 0.000633201 0.003386999 0.013004102 0.017740533
Length of the computed step .... 0.676991118
The final length of the internal step .... 0.676991118
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0566128413
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1137947123 RMS(Int)= 0.8952936114
Iter 5: RMS(Cart)= 0.0000022730 RMS(Int)= 0.0000015726
done
Storing new coordinates .... done
The predicted energy change is .... -0.000380076
Previously predicted energy change .... -0.000141110
Actually observed energy change .... -0.000210764
Ratio of predicted to observed change .... 1.493610910
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002107636 0.0000050000 NO
RMS gradient 0.0002976202 0.0001000000 NO
MAX gradient 0.0008270498 0.0003000000 NO
RMS step 0.0566128413 0.0020000000 NO
MAX step 0.1904926356 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0041 Max(Angles) 1.32
Max(Dihed) 10.91 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) 1.5039 0.000392 0.0019 1.5058
2. B(C 2,C 1) 1.5419 0.000490 0.0033 1.5452
3. B(C 3,C 2) 1.5595 -0.000033 0.0006 1.5602
4. B(C 4,C 3) 1.5345 0.000391 0.0001 1.5346
5. B(C 5,C 4) 1.5378 0.000159 -0.0041 1.5337
6. B(C 6,C 5) 1.5571 0.000506 0.0013 1.5585
7. B(C 7,C 2) 1.5494 0.000427 -0.0014 1.5480
8. B(C 7,C 6) 1.5386 0.000213 0.0014 1.5400
9. B(C 8,C 7) 1.5418 0.000326 0.0010 1.5428
10. B(C 9,C 8) 1.5044 -0.000045 -0.0019 1.5025
11. B(C 9,C 0) 1.3480 0.000175 -0.0003 1.3476
12. B(H 10,C 0) 1.1032 -0.000144 -0.0003 1.1028
13. B(H 11,C 1) 1.1175 0.000087 0.0002 1.1177
14. B(H 12,C 1) 1.1119 -0.000131 -0.0007 1.1112
15. B(H 13,C 2) 1.1122 0.000051 -0.0000 1.1122
16. B(H 14,C 3) 1.1089 -0.000292 -0.0003 1.1086
17. B(H 15,C 3) 1.1121 -0.000064 -0.0008 1.1113
18. B(H 16,C 4) 1.1100 -0.000084 0.0000 1.1100
19. B(H 17,C 4) 1.1111 -0.000197 0.0001 1.1113
20. B(H 18,C 5) 1.1096 -0.000115 -0.0006 1.1090
21. B(H 19,C 5) 1.1113 -0.000005 0.0008 1.1121
22. B(H 20,C 6) 1.1104 -0.000254 -0.0000 1.1104
23. B(H 21,C 6) 1.1099 -0.000074 0.0002 1.1101
24. B(H 22,C 7) 1.1108 -0.000137 -0.0006 1.1102
25. B(H 23,C 8) 1.1153 0.000003 -0.0001 1.1152
26. B(H 24,C 8) 1.1134 0.000047 0.0001 1.1135
27. B(H 25,C 9) 1.1036 -0.000149 0.0001 1.1037
28. A(C 1,C 0,H 10) 117.87 0.000076 0.37 118.24
29. A(C 9,C 0,H 10) 119.67 0.000197 -0.27 119.40
30. A(C 1,C 0,C 9) 122.46 -0.000271 -0.07 122.39
31. A(H 11,C 1,H 12) 104.32 -0.000151 0.51 104.83
32. A(C 2,C 1,H 12) 109.86 0.000458 -0.02 109.84
33. A(C 2,C 1,H 11) 109.43 0.000189 -0.28 109.15
34. A(C 0,C 1,H 11) 108.61 -0.000509 0.33 108.93
35. A(C 0,C 1,C 2) 113.65 0.000217 -0.12 113.52
36. A(C 0,C 1,H 12) 110.55 -0.000244 -0.37 110.18
37. A(C 7,C 2,H 13) 107.15 0.000322 0.23 107.38
38. A(C 1,C 2,H 13) 106.74 -0.000431 -0.49 106.25
39. A(C 3,C 2,H 13) 109.25 0.000033 -0.14 109.11
40. A(C 1,C 2,C 7) 110.77 -0.000016 0.04 110.81
41. A(C 1,C 2,C 3) 110.94 -0.000193 -0.19 110.75
42. A(C 3,C 2,C 7) 111.78 0.000271 0.52 112.30
43. A(H 14,C 3,H 15) 106.17 0.000560 0.45 106.62
44. A(C 4,C 3,H 15) 108.39 -0.000209 0.31 108.70
45. A(C 2,C 3,H 14) 110.36 -0.000191 -0.45 109.91
46. A(C 2,C 3,C 4) 112.64 -0.000394 0.11 112.75
47. A(C 4,C 3,H 14) 109.87 -0.000031 -0.47 109.40
48. A(C 2,C 3,H 15) 109.18 0.000328 0.12 109.30
49. A(C 5,C 4,H 16) 110.06 -0.000224 0.19 110.25
50. A(C 3,C 4,H 16) 110.43 0.000248 0.39 110.82
51. A(C 3,C 4,C 5) 111.66 0.000364 -0.00 111.66
52. A(H 16,C 4,H 17) 105.46 0.000093 -0.15 105.31
53. A(C 5,C 4,H 17) 109.67 -0.000194 -0.22 109.45
54. A(C 3,C 4,H 17) 109.37 -0.000310 -0.27 109.10
55. A(C 4,C 5,C 6) 112.62 0.000072 0.10 112.72
56. A(H 18,C 5,H 19) 105.54 -0.000008 -0.26 105.27
57. A(C 6,C 5,H 19) 109.61 -0.000167 -0.06 109.55
58. A(C 4,C 5,H 19) 108.52 -0.000306 -0.58 107.94
59. A(C 6,C 5,H 18) 110.87 0.000225 0.48 111.35
60. A(C 4,C 5,H 18) 109.41 0.000166 0.28 109.70
61. A(H 20,C 6,H 21) 105.33 -0.000382 -0.23 105.09
62. A(C 5,C 6,H 21) 110.81 0.000171 0.15 110.96
63. A(C 7,C 6,H 20) 109.08 0.000594 -0.07 109.01
64. A(C 5,C 6,H 20) 110.19 -0.000407 -0.13 110.06
65. A(C 7,C 6,H 21) 109.32 0.000396 -0.81 108.52
66. A(C 5,C 6,C 7) 111.88 -0.000357 1.01 112.89
67. A(C 8,C 7,H 22) 106.33 -0.000827 0.13 106.46
68. A(C 6,C 7,H 22) 107.26 0.000153 0.34 107.61
69. A(C 2,C 7,H 22) 108.11 0.000695 -0.05 108.06
70. A(C 6,C 7,C 8) 113.41 0.000138 -1.32 112.09
71. A(C 2,C 7,C 8) 111.35 -0.000372 -0.17 111.18
72. A(C 2,C 7,C 6) 110.08 0.000235 1.12 111.20
73. A(H 23,C 8,H 24) 104.63 0.000237 0.08 104.71
74. A(C 7,C 8,C 9) 114.45 0.000463 -0.22 114.23
75. A(C 9,C 8,H 24) 109.79 -0.000189 -0.08 109.72
76. A(C 7,C 8,H 24) 109.52 -0.000129 -0.05 109.47
77. A(C 9,C 8,H 23) 108.40 -0.000099 0.10 108.50
78. A(C 7,C 8,H 23) 109.59 -0.000303 0.18 109.77
79. A(C 0,C 9,C 8) 123.34 0.000009 0.25 123.58
80. A(C 8,C 9,H 25) 117.25 0.000178 -0.14 117.11
81. A(C 0,C 9,H 25) 119.39 -0.000192 -0.11 119.28
82. D(C 2,C 1,C 0,H 10) 161.85 -0.000303 -0.68 161.17
83. D(H 11,C 1,C 0,H 10) -76.10 -0.000285 -0.86 -76.95
84. D(H 11,C 1,C 0,C 9) 103.58 0.000121 0.65 104.23
85. D(C 2,C 1,C 0,C 9) -18.47 0.000103 0.83 -17.64
86. D(H 12,C 1,C 0,C 9) -142.54 -0.000474 1.23 -141.31
87. D(C 7,C 2,C 1,H 12) 169.90 0.000264 -0.00 169.90
88. D(C 3,C 2,C 1,C 0) 170.21 0.000267 1.16 171.37
89. D(C 3,C 2,C 1,H 11) 48.62 0.000637 0.98 49.60
90. D(C 7,C 2,C 1,H 11) -76.13 0.000438 0.42 -75.71
91. D(C 3,C 2,C 1,H 12) -65.35 0.000462 0.57 -64.78
92. D(C 7,C 2,C 1,C 0) 45.46 0.000069 0.59 46.05
93. D(H 14,C 3,C 2,C 1) 111.47 -0.000210 6.38 117.85
94. D(C 4,C 3,C 2,C 7) -1.15 -0.000640 5.77 4.62
95. D(C 4,C 3,C 2,C 1) -125.33 -0.000675 5.47 -119.86
96. D(C 4,C 3,C 2,H 13) 117.26 -0.000054 6.29 123.55
97. D(H 14,C 3,C 2,H 13) -5.94 0.000411 7.20 1.26
98. D(H 14,C 3,C 2,C 7) -124.35 -0.000175 6.68 -117.67
99. D(H 16,C 4,C 3,H 14) -60.46 -0.000131 -2.42 -62.88
100. D(C 5,C 4,C 3,H 15) -67.65 0.000259 -2.51 -70.16
101. D(H 16,C 4,C 3,C 2) 176.07 0.000419 -1.51 174.56
102. D(C 5,C 4,C 3,H 14) 176.74 -0.000275 -2.96 173.78
103. D(C 5,C 4,C 3,C 2) 53.26 0.000276 -2.05 51.21
104. D(H 16,C 4,C 3,H 15) 55.15 0.000402 -1.97 53.18
105. D(H 18,C 5,C 4,H 17) -52.20 -0.000388 -7.66 -59.86
106. D(H 18,C 5,C 4,H 16) 63.38 -0.000514 -7.86 55.52
107. D(H 18,C 5,C 4,C 3) -173.60 -0.000105 -7.21 -180.81
108. D(C 6,C 5,C 4,H 17) 71.58 0.000076 -6.75 64.83
109. D(C 6,C 5,C 4,H 16) -172.84 -0.000050 -6.95 -179.79
110. D(C 6,C 5,C 4,C 3) -49.81 0.000359 -6.31 -56.12
111. D(C 7,C 6,C 5,H 18) 117.69 -0.000259 10.42 128.11
112. D(C 7,C 6,C 5,C 4) -5.29 -0.000696 9.61 4.32
113. D(H 20,C 6,C 5,H 19) -4.66 -0.000007 10.84 6.18
114. D(H 20,C 6,C 5,H 18) -120.77 -0.000029 10.91 -109.86
115. D(H 20,C 6,C 5,C 4) 116.25 -0.000465 10.10 126.35
116. D(C 7,C 6,C 5,H 19) -126.20 -0.000238 10.35 -115.85
117. D(C 8,C 7,C 6,H 20) 60.55 0.000330 -6.82 53.73
118. D(C 8,C 7,C 6,C 5) -177.27 -0.000010 -6.36 -183.64
119. D(C 2,C 7,C 6,H 21) -179.65 0.000450 -5.70 -185.35
120. D(C 2,C 7,C 6,H 20) -64.96 0.000534 -6.47 -71.43
121. D(C 2,C 7,C 6,C 5) 57.22 0.000194 -6.01 51.20
122. D(C 8,C 7,C 2,H 13) 60.01 -0.000136 -1.63 58.38
123. D(C 8,C 7,C 2,C 3) 179.67 0.000267 -1.34 178.34
124. D(C 8,C 7,C 2,C 1) -56.06 0.000202 -1.17 -57.23
125. D(C 6,C 7,C 2,H 13) -173.32 -0.000056 -2.64 -175.96
126. D(C 6,C 7,C 2,C 3) -53.66 0.000347 -2.35 -56.00
127. D(C 8,C 7,C 6,H 21) -54.14 0.000246 -6.05 -60.19
128. D(C 6,C 7,C 2,C 1) 70.61 0.000282 -2.18 68.43
129. D(H 23,C 8,C 7,H 22) 34.73 0.000124 0.27 34.99
130. D(H 23,C 8,C 7,C 6) 152.36 -0.000143 0.02 152.38
131. D(H 23,C 8,C 7,C 2) -82.81 -0.000020 0.34 -82.48
132. D(C 9,C 8,C 7,H 22) 156.72 0.000091 0.39 157.11
133. D(C 9,C 8,C 7,C 6) -85.65 -0.000177 0.14 -85.50
134. D(C 9,C 8,C 7,C 2) 39.18 -0.000053 0.46 39.64
135. D(H 25,C 9,C 8,H 23) -67.35 0.000107 0.57 -66.78
136. D(H 25,C 9,C 8,C 7) 170.01 0.000257 0.41 170.41
137. D(C 0,C 9,C 8,H 24) -135.48 0.000044 1.17 -134.31
138. D(C 0,C 9,C 8,H 23) 110.77 -0.000085 1.06 111.84
139. D(C 0,C 9,C 8,C 7) -11.87 0.000065 0.90 -10.97
140. D(H 25,C 9,C 0,H 10) -1.22 0.000029 0.50 -0.72
141. D(H 25,C 9,C 0,C 1) 179.11 -0.000383 -1.04 178.07
142. D(C 8,C 9,C 0,H 10) -179.31 0.000219 0.01 -179.30
143. D(C 8,C 9,C 0,C 1) 1.02 -0.000194 -1.53 -0.51
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.527 %)
Internal coordinates : 0.000 s ( 0.659 %)
B/P matrices and projection : 0.002 s (42.440 %)
Hessian update/contruction : 0.000 s ( 8.703 %)
Making the step : 0.001 s (31.055 %)
Converting the step to Cartesian: 0.000 s ( 3.978 %)
Storing new data : 0.000 s ( 0.571 %)
Checking convergence : 0.000 s ( 0.791 %)
Final printing : 0.001 s (11.253 %)
Total time : 0.005 s
Time for energy+gradient : 6.187 s
Time for complete geometry iter : 6.894 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 21 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.392447 0.674814 -0.578220
C -1.032205 1.317686 -0.645364
C -0.097919 0.891173 0.507909
C 1.356250 1.403344 0.269130
C 2.369486 0.252438 0.183858
C 1.914612 -0.818140 -0.816474
C 0.497629 -1.372358 -0.479157
C -0.146563 -0.639922 0.712073
C -1.586336 -1.119602 0.989073
C -2.634904 -0.423476 0.166434
H -3.216855 1.136448 -1.146988
H -0.555478 1.056241 -1.621872
H -1.128468 2.424530 -0.664083
H -0.505580 1.364280 1.428164
H 1.653818 2.099731 1.078784
H 1.392762 1.982808 -0.678405
H 3.378011 0.630276 -0.084948
H 2.486975 -0.205972 1.189334
H 2.667581 -1.630595 -0.869904
H 1.904883 -0.360823 -1.830147
H -0.166785 -1.286008 -1.364676
H 0.533368 -2.458190 -0.251232
H 0.446812 -0.886572 1.617454
H -1.830468 -0.977566 2.067954
H -1.649886 -2.219470 0.827168
H -3.658297 -0.835076 0.203625
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.521069 1.275214 -1.092677
1 C 6.0000 0 12.011 -1.950585 2.490067 -1.219561
2 C 6.0000 0 12.011 -0.185039 1.684073 0.959809
3 C 6.0000 0 12.011 2.562941 2.651937 0.508582
4 C 6.0000 0 12.011 4.477680 0.477040 0.347442
5 C 6.0000 0 12.011 3.618092 -1.546060 -1.542913
6 C 6.0000 0 12.011 0.940383 -2.593380 -0.905476
7 C 6.0000 0 12.011 -0.276963 -1.209277 1.345623
8 C 6.0000 0 12.011 -2.997741 -2.115742 1.869078
9 C 6.0000 0 12.011 -4.979247 -0.800253 0.314515
10 H 1.0000 0 1.008 -6.078975 2.147576 -2.167494
11 H 1.0000 0 1.008 -1.049702 1.996007 -3.064894
12 H 1.0000 0 1.008 -2.132496 4.581698 -1.254936
13 H 1.0000 0 1.008 -0.955408 2.578115 2.698839
14 H 1.0000 0 1.008 3.125263 3.967917 2.038607
15 H 1.0000 0 1.008 2.631939 3.746964 -1.282000
16 H 1.0000 0 1.008 6.383516 1.191049 -0.160528
17 H 1.0000 0 1.008 4.699702 -0.389232 2.247516
18 H 1.0000 0 1.008 5.040998 -3.081378 -1.643880
19 H 1.0000 0 1.008 3.599707 -0.681856 -3.458477
20 H 1.0000 0 1.008 -0.315178 -2.430202 -2.578864
21 H 1.0000 0 1.008 1.007919 -4.645307 -0.474760
22 H 1.0000 0 1.008 0.844353 -1.675378 3.056545
23 H 1.0000 0 1.008 -3.459083 -1.847331 3.907866
24 H 1.0000 0 1.008 -3.117832 -4.194191 1.563122
25 H 1.0000 0 1.008 -6.913180 -1.578065 0.384795
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506004641745 0.00000000 0.00000000
C 2 1 0 1.544294077202 113.28124570 0.00000000
C 3 2 1 1.560109200509 111.03517037 171.07074328
C 4 3 2 1.535741988534 112.17514754 240.22721236
C 5 4 3 1.534181764083 111.31776786 51.00271327
C 6 5 4 1.558454521260 112.12377724 303.97792977
C 7 6 5 1.539634889853 112.25393543 4.24413783
C 8 7 6 1.542650386530 112.42710037 176.11729105
C 1 2 3 1.348901675522 122.31162130 342.31849431
H 1 2 3 1.102838290981 118.26198611 161.18847134
H 2 1 3 1.117671916367 108.92629652 121.81063120
H 2 1 3 1.111179267044 110.34742621 236.32651645
H 3 2 1 1.112154306747 106.18196855 289.64103455
H 4 3 2 1.108621403064 110.15896304 117.94524577
H 4 3 2 1.111275626970 109.40909678 1.02400650
H 5 4 3 1.110018209238 110.96508671 174.42020853
H 5 4 3 1.111272013566 109.18723995 290.01946849
H 6 5 4 1.109009071085 109.95761595 179.27177375
H 6 5 4 1.112100088843 108.05681526 64.87821427
H 7 6 5 1.110426154450 110.10656727 126.18894606
H 7 6 5 1.110071838300 111.28602198 242.21014142
H 8 7 6 1.110245289457 107.55610602 292.99155263
H 9 8 7 1.115238883579 109.78016772 152.50178235
H 9 8 7 1.113535411638 109.52911447 38.05070875
H 10 1 2 1.103689958753 119.26920504 178.12802694
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.845936329313 0.00000000 0.00000000
C 2 1 0 2.918292876149 113.28124570 0.00000000
C 3 2 1 2.948179127972 111.03517037 171.07074328
C 4 3 2 2.902131770693 112.17514754 240.22721236
C 5 4 3 2.899183373774 111.31776786 51.00271327
C 6 5 4 2.945052237353 112.12377724 303.97792977
C 7 6 5 2.909488288053 112.25393543 4.24413783
C 8 7 6 2.915186750930 112.42710037 176.11729105
C 1 2 3 2.549054748324 122.31162130 342.31849431
H 1 2 3 2.084062339955 118.26198611 161.18847134
H 2 1 3 2.112093829508 108.92629652 121.81063120
H 2 1 3 2.099824500404 110.34742621 236.32651645
H 3 2 1 2.101667058413 106.18196855 289.64103455
H 4 3 2 2.094990837995 110.15896304 117.94524577
H 4 3 2 2.100006594275 109.40909678 1.02400650
H 5 4 3 2.097630419125 110.96508671 174.42020853
H 5 4 3 2.099999765931 109.18723995 290.01946849
H 6 5 4 2.095723424384 109.95761595 179.27177375
H 6 5 4 2.101564601424 108.05681526 64.87821427
H 7 6 5 2.098401323854 110.10656727 126.18894606
H 7 6 5 2.097731763365 111.28602198 242.21014142
H 8 7 6 2.098059538550 107.55610602 292.99155263
H 9 8 7 2.107496063864 109.78016772 152.50178235
H 9 8 7 2.104276968419 109.52911447 38.05070875
H 10 1 2 2.085671758803 119.26920504 178.12802694
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5566
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13994
la=0 lb=0: 1864 shell pairs
la=1 lb=0: 2097 shell pairs
la=1 lb=1: 623 shell pairs
la=2 lb=0: 588 shell pairs
la=2 lb=1: 340 shell pairs
la=2 lb=2: 54 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.74
MB left = 4085.26
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 557.700078888479 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.513e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.003 sec
Total time needed ... 0.009 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110261
Total number of batches ... 1735
Average number of points per batch ... 63
Average number of grid points per atom ... 4241
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.8545078176529159 0.00e+00 1.33e-03 1.21e-02 3.71e-02 0.700 0.3
2 -389.8579909192180821 -3.48e-03 1.21e-03 1.11e-02 2.87e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8606659105895460 -2.67e-03 9.43e-04 8.45e-03 2.09e-02 0.700 0.2
4 -389.8625626278931122 -1.90e-03 2.32e-03 2.04e-02 1.48e-02 0.000 0.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8669995299992479 -4.44e-03 8.32e-05 5.51e-04 2.30e-04 0.3
*** Restarting incremental Fock matrix formation ***
6 -389.8670012868283266 -1.76e-06 6.23e-05 3.80e-04 8.01e-05 0.3
7 -389.8670016463213415 -3.59e-07 1.65e-05 1.31e-04 1.64e-05 0.2
8 -389.8670016281038215 1.82e-08 1.13e-05 6.96e-05 2.00e-05 0.2
9 -389.8670016728564178 -4.48e-08 1.51e-06 1.10e-05 1.09e-06 0.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86700166576475 Eh -10608.82046 eV
Components:
Nuclear Repulsion : 557.70007888847886 Eh 15175.79067 eV
Electronic Energy : -947.56708055424360 Eh -25784.61113 eV
One Electron Energy: -1631.13754453944421 Eh -44385.50910 eV
Two Electron Energy: 683.57046398520060 Eh 18600.89798 eV
Virial components:
Potential Energy : -774.83327143121960 Eh -21084.28522 eV
Kinetic Energy : 384.96626976545485 Eh 10475.46476 eV
Virial Ratio : 2.01273028908038
DFT components:
N(Alpha) : 37.999941911373 electrons
N(Beta) : 37.999941911373 electrons
N(Total) : 75.999883822745 electrons
E(X) : -57.067599536288 Eh
E(C) : -2.517368350427 Eh
E(XC) : -59.584967886715 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.4753e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1019e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.5119e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3035e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0941e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.9981e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 3.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028404198
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.895405864160
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000561619 0.000237102 -0.000217145
2 C : -0.000284895 0.000490074 -0.000259738
3 C : -0.000005799 0.000325636 0.000175117
4 C : 0.000374402 0.000465914 0.000106988
5 C : 0.000560615 0.000059230 0.000078561
6 C : 0.000476567 -0.000279775 -0.000273274
7 C : 0.000210327 -0.000544670 -0.000202623
8 C : -0.000033127 -0.000240486 0.000258592
9 C : -0.000345492 -0.000364336 0.000336033
10 C : -0.000593151 -0.000117632 0.000047262
11 H : -0.000117085 0.000049554 -0.000064150
12 H : -0.000094520 0.000126028 -0.000119389
13 H : -0.000072409 0.000150399 -0.000058146
14 H : -0.000014051 0.000122104 0.000095974
15 H : 0.000097615 0.000131389 0.000068666
16 H : 0.000093340 0.000133631 -0.000005703
17 H : 0.000131612 0.000027790 -0.000001258
18 H : 0.000145128 0.000011829 0.000035618
19 H : 0.000103744 -0.000078100 -0.000058395
20 H : 0.000129250 -0.000065304 -0.000106720
21 H : 0.000045291 -0.000146908 -0.000104982
22 H : 0.000049723 -0.000176442 -0.000041499
23 H : 0.000013191 -0.000083669 0.000119133
24 H : -0.000090991 -0.000079133 0.000124526
25 H : -0.000083102 -0.000118277 0.000064978
26 H : -0.000134562 -0.000035947 0.000001573
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 ... 0.0019209057
RMS gradient ... 0.0002174997
MAX gradient ... 0.0005931508
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001399358 -0.000042396 -0.002939459
2 C : 0.000292025 0.003899398 0.001489396
3 C : 0.001723926 -0.004166479 0.002938028
4 C : -0.000525732 0.003674665 -0.002675380
5 C : -0.000355524 0.000633326 -0.001237359
6 C : 0.001778268 -0.001253926 0.001585236
7 C : -0.001874660 -0.000340619 0.001113193
8 C : 0.002969543 0.001365207 -0.000348575
9 C : -0.000867299 -0.000774588 -0.000435048
10 C : 0.000743339 -0.000691129 0.001170310
11 H : -0.000244459 -0.000039304 0.000885760
12 H : 0.000021898 -0.001143401 -0.000059252
13 H : -0.000241822 -0.000449250 -0.000349603
14 H : -0.000630199 0.000886654 -0.000666174
15 H : -0.000386051 -0.001097842 0.000411295
16 H : -0.000086314 -0.000699208 -0.000194010
17 H : 0.000540459 -0.001016722 0.000958938
18 H : -0.000811097 0.000303893 -0.000113055
19 H : 0.000714728 0.001200461 -0.000844776
20 H : 0.000058810 0.000058120 0.000008716
21 H : 0.000463100 -0.000326136 -0.000125108
22 H : -0.001245627 0.000005178 -0.000595668
23 H : -0.000861399 -0.000566975 -0.000054714
24 H : 0.000089508 0.000172812 -0.000006659
25 H : 0.000107707 -0.000060114 -0.000288172
26 H : 0.000026231 0.000468375 0.000372140
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0002993063 0.0006543069 0.0004598392
Norm of the Cartesian gradient ... 0.0110742818
RMS gradient ... 0.0012539155
MAX gradient ... 0.0041664786
-------
TIMINGS
-------
Total SCF gradient time .... 1.528 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.080 sec ( 5.2%)
RI-J Coulomb gradient .... 0.278 sec ( 18.2%)
XC gradient .... 1.122 sec ( 73.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.895405864 Eh
Current gradient norm .... 0.011074282 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 .... 0.888916579
Lowest eigenvalues of augmented Hessian:
-0.000602562 0.000616432 0.002757066 0.010409349 0.018344169
Length of the computed step .... 0.515311705
The final length of the internal step .... 0.515311705
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0430925296
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0949648516 RMS(Int)= 0.5217387743
Iter 5: RMS(Cart)= 0.0000004032 RMS(Int)= 0.0000002649
done
Storing new coordinates .... done
The predicted energy change is .... -0.000381285
Previously predicted energy change .... -0.000380076
Actually observed energy change .... -0.000407686
Ratio of predicted to observed change .... 1.072643519
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004076858 0.0000050000 NO
RMS gradient 0.0005565805 0.0001000000 NO
MAX gradient 0.0018815449 0.0003000000 NO
RMS step 0.0430925296 0.0020000000 NO
MAX step 0.1381576072 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0041 Max(Angles) 0.72
Max(Dihed) 7.92 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) 1.5060 0.001134 0.0006 1.5066
2. B(C 2,C 1) 1.5443 0.001157 0.0015 1.5458
3. B(C 3,C 2) 1.5601 -0.000129 0.0003 1.5604
4. B(C 4,C 3) 1.5357 0.000539 0.0010 1.5367
5. B(C 5,C 4) 1.5342 -0.000426 -0.0018 1.5324
6. B(C 6,C 5) 1.5585 0.001882 -0.0024 1.5560
7. B(C 7,C 2) 1.5454 -0.000202 -0.0041 1.5413
8. B(C 7,C 6) 1.5396 -0.000486 0.0017 1.5413
9. B(C 8,C 7) 1.5427 0.000532 -0.0005 1.5421
10. B(C 9,C 8) 1.5036 -0.000430 -0.0003 1.5033
11. B(C 9,C 0) 1.3489 0.000707 0.0008 1.3497
12. B(H 10,C 0) 1.1028 -0.000288 0.0001 1.1029
13. B(H 11,C 1) 1.1177 0.000330 -0.0004 1.1173
14. B(H 12,C 1) 1.1112 -0.000418 0.0001 1.1113
15. B(H 13,C 2) 1.1122 0.000058 -0.0001 1.1121
16. B(H 14,C 3) 1.1086 -0.000489 0.0005 1.1091
17. B(H 15,C 3) 1.1113 -0.000209 -0.0005 1.1108
18. B(H 16,C 4) 1.1100 -0.000091 0.0002 1.1102
19. B(H 17,C 4) 1.1113 -0.000305 0.0004 1.1117
20. B(H 18,C 5) 1.1090 -0.000352 -0.0000 1.1090
21. B(H 19,C 5) 1.1121 0.000012 0.0006 1.1127
22. B(H 20,C 6) 1.1104 -0.000201 0.0003 1.1108
23. B(H 21,C 6) 1.1101 -0.000168 0.0005 1.1105
24. B(H 22,C 7) 1.1102 -0.000382 0.0000 1.1103
25. B(H 23,C 8) 1.1152 -0.000010 0.0001 1.1153
26. B(H 24,C 8) 1.1135 0.000096 -0.0001 1.1134
27. B(H 25,C 9) 1.1037 -0.000187 0.0003 1.1040
28. A(C 1,C 0,H 10) 118.26 0.000972 0.16 118.42
29. A(C 9,C 0,H 10) 119.42 0.000004 -0.27 119.14
30. A(C 1,C 0,C 9) 122.31 -0.000988 0.06 122.37
31. A(H 11,C 1,H 12) 104.79 0.000198 0.30 105.09
32. A(C 2,C 1,H 12) 109.88 0.000674 -0.30 109.58
33. A(C 2,C 1,H 11) 109.26 -0.000365 0.03 109.29
34. A(C 0,C 1,H 11) 108.93 -0.000327 0.49 109.42
35. A(C 0,C 1,C 2) 113.28 0.000200 -0.19 113.09
36. A(C 0,C 1,H 12) 110.35 -0.000394 -0.29 110.06
37. A(C 7,C 2,H 13) 107.49 0.000642 0.10 107.59
38. A(C 1,C 2,H 13) 106.18 -0.000847 -0.16 106.02
39. A(C 3,C 2,H 13) 109.19 0.000050 -0.15 109.04
40. A(C 1,C 2,C 7) 110.69 0.000426 -0.00 110.68
41. A(C 1,C 2,C 3) 111.04 -0.000828 0.15 111.19
42. A(C 3,C 2,C 7) 112.01 0.000527 0.02 112.03
43. A(H 14,C 3,H 15) 106.64 0.000838 -0.06 106.58
44. A(C 4,C 3,H 15) 108.77 -0.000117 0.24 109.01
45. A(C 2,C 3,H 14) 110.16 -0.000402 0.09 110.25
46. A(C 2,C 3,C 4) 112.18 -0.000840 -0.11 112.06
47. A(C 4,C 3,H 14) 109.52 -0.000139 -0.13 109.40
48. A(C 2,C 3,H 15) 109.41 0.000752 -0.03 109.38
49. A(C 5,C 4,H 16) 110.43 -0.000612 0.35 110.77
50. A(C 3,C 4,H 16) 110.97 0.000538 0.09 111.05
51. A(C 3,C 4,C 5) 111.32 0.000950 -0.42 110.90
52. A(H 16,C 4,H 17) 105.28 0.000090 -0.19 105.08
53. A(C 5,C 4,H 17) 109.48 -0.000335 0.01 109.48
54. A(C 3,C 4,H 17) 109.19 -0.000704 0.16 109.34
55. A(C 4,C 5,C 6) 112.12 -0.000196 -0.65 111.48
56. A(H 18,C 5,H 19) 105.26 -0.000131 -0.13 105.13
57. A(C 6,C 5,H 19) 109.61 -0.000095 0.10 109.71
58. A(C 4,C 5,H 19) 108.06 -0.000352 -0.09 107.96
59. A(C 6,C 5,H 18) 111.54 0.000746 0.16 111.71
60. A(C 4,C 5,H 18) 109.96 -0.000003 0.59 110.55
61. A(H 20,C 6,H 21) 105.01 -0.000845 -0.05 104.96
62. A(C 5,C 6,H 21) 111.29 0.000822 0.25 111.53
63. A(C 7,C 6,H 20) 109.25 0.000875 0.19 109.44
64. A(C 5,C 6,H 20) 110.11 -0.000209 0.16 110.27
65. A(C 7,C 6,H 21) 108.66 0.000064 -0.56 108.10
66. A(C 5,C 6,C 7) 112.25 -0.000698 -0.01 112.24
67. A(C 8,C 7,H 22) 106.46 -0.001279 0.34 106.80
68. A(C 6,C 7,H 22) 107.56 0.000302 0.16 107.71
69. A(C 2,C 7,H 22) 108.12 0.000950 -0.33 107.79
70. A(C 6,C 7,C 8) 112.43 -0.000391 -0.72 111.71
71. A(C 2,C 7,C 8) 111.17 -0.000510 -0.01 111.16
72. A(C 2,C 7,C 6) 110.85 0.000925 0.55 111.40
73. A(H 23,C 8,H 24) 104.71 0.000377 -0.07 104.65
74. A(C 7,C 8,C 9) 114.12 0.000549 -0.49 113.63
75. A(C 9,C 8,H 24) 109.75 -0.000167 -0.03 109.72
76. A(C 7,C 8,H 24) 109.53 -0.000199 0.02 109.55
77. A(C 9,C 8,H 23) 108.52 -0.000275 0.26 108.78
78. A(C 7,C 8,H 23) 109.78 -0.000301 0.35 110.13
79. A(C 0,C 9,C 8) 123.62 0.000587 0.15 123.77
80. A(C 8,C 9,H 25) 117.10 -0.000182 -0.11 116.99
81. A(C 0,C 9,H 25) 119.27 -0.000409 -0.02 119.25
82. D(C 2,C 1,C 0,H 10) 161.19 -0.000151 1.54 162.73
83. D(H 11,C 1,C 0,H 10) -77.00 -0.000718 1.81 -75.19
84. D(H 11,C 1,C 0,C 9) 104.13 0.000015 2.26 106.39
85. D(C 2,C 1,C 0,C 9) -17.68 0.000582 1.99 -15.69
86. D(H 12,C 1,C 0,C 9) -141.35 -0.000147 2.75 -138.61
87. D(C 7,C 2,C 1,H 12) 169.94 -0.000002 -1.96 167.98
88. D(C 3,C 2,C 1,C 0) 171.07 0.000246 -1.05 170.02
89. D(C 3,C 2,C 1,H 11) 49.45 0.000793 -1.59 47.86
90. D(C 7,C 2,C 1,H 11) -75.62 0.000401 -1.74 -77.35
91. D(C 3,C 2,C 1,H 12) -65.00 0.000389 -1.81 -66.81
92. D(C 7,C 2,C 1,C 0) 46.01 -0.000145 -1.20 44.81
93. D(H 14,C 3,C 2,C 1) 117.95 -0.000395 4.77 122.71
94. D(C 4,C 3,C 2,C 7) 4.54 -0.001116 4.71 9.25
95. D(C 4,C 3,C 2,C 1) -119.77 -0.001441 4.59 -115.18
96. D(C 4,C 3,C 2,H 13) 123.49 0.000044 4.79 128.27
97. D(H 14,C 3,C 2,H 13) 1.20 0.001091 4.97 6.17
98. D(H 14,C 3,C 2,C 7) -117.74 -0.000069 4.89 -112.85
99. D(H 16,C 4,C 3,H 14) -62.94 -0.000230 -2.86 -65.80
100. D(C 5,C 4,C 3,H 15) -70.16 0.000351 -3.10 -73.26
101. D(H 16,C 4,C 3,C 2) 174.42 0.000955 -2.80 171.62
102. D(C 5,C 4,C 3,H 14) 173.64 -0.000509 -3.10 170.55
103. D(C 5,C 4,C 3,C 2) 51.00 0.000676 -3.03 47.97
104. D(H 16,C 4,C 3,H 15) 53.25 0.000630 -2.87 50.39
105. D(H 18,C 5,C 4,H 17) -59.92 -0.000905 -3.90 -63.81
106. D(H 18,C 5,C 4,H 16) 55.55 -0.001338 -3.93 51.62
107. D(H 18,C 5,C 4,C 3) 179.27 -0.000413 -3.85 175.42
108. D(C 6,C 5,C 4,H 17) 64.79 -0.000079 -3.70 61.09
109. D(C 6,C 5,C 4,H 16) -179.75 -0.000513 -3.73 -183.48
110. D(C 6,C 5,C 4,C 3) -56.02 0.000413 -3.66 -59.68
111. D(C 7,C 6,C 5,H 18) 128.07 -0.000514 7.56 135.63
112. D(C 7,C 6,C 5,C 4) 4.24 -0.000926 7.10 11.35
113. D(H 20,C 6,C 5,H 19) 6.19 0.000201 7.91 14.10
114. D(H 20,C 6,C 5,H 18) -109.99 -0.000022 7.92 -102.07
115. D(H 20,C 6,C 5,C 4) 126.19 -0.000433 7.46 133.65
116. D(C 7,C 6,C 5,H 19) -115.76 -0.000292 7.56 -108.20
117. D(C 8,C 7,C 6,H 20) 53.68 0.000055 -5.92 47.77
118. D(C 8,C 7,C 6,C 5) 176.12 -0.000062 -5.58 170.54
119. D(C 2,C 7,C 6,H 21) 174.51 0.000814 -5.53 168.98
120. D(C 2,C 7,C 6,H 20) -71.44 0.000309 -5.78 -77.21
121. D(C 2,C 7,C 6,C 5) 51.00 0.000192 -5.44 45.56
122. D(C 8,C 7,C 2,H 13) 58.33 -0.000048 -0.68 57.65
123. D(C 8,C 7,C 2,C 3) 178.27 0.000744 -0.76 177.51
124. D(C 8,C 7,C 2,C 1) -57.23 0.000371 -0.53 -57.75
125. D(C 6,C 7,C 2,H 13) -175.85 -0.000246 -1.21 -177.06
126. D(C 6,C 7,C 2,C 3) -55.91 0.000547 -1.29 -57.19
127. D(C 8,C 7,C 6,H 21) -60.37 0.000560 -5.67 -66.04
128. D(C 6,C 7,C 2,C 1) 68.60 0.000173 -1.06 67.54
129. D(H 23,C 8,C 7,H 22) 34.97 0.000168 0.73 35.70
130. D(H 23,C 8,C 7,C 6) 152.50 -0.000473 0.74 153.24
131. D(H 23,C 8,C 7,C 2) -82.55 0.000059 0.92 -81.64
132. D(C 9,C 8,C 7,H 22) 157.04 -0.000030 0.98 158.02
133. D(C 9,C 8,C 7,C 6) -85.43 -0.000671 0.99 -84.44
134. D(C 9,C 8,C 7,C 2) 39.51 -0.000140 1.17 40.68
135. D(H 25,C 9,C 8,H 23) -66.78 0.000142 -1.05 -67.83
136. D(H 25,C 9,C 8,C 7) 170.46 0.000360 -1.36 169.10
137. D(C 0,C 9,C 8,H 24) -134.27 0.000100 -0.14 -134.41
138. D(C 0,C 9,C 8,H 23) 111.85 -0.000110 -0.18 111.67
139. D(C 0,C 9,C 8,C 7) -10.91 0.000108 -0.49 -11.40
140. D(H 25,C 9,C 0,H 10) -0.73 0.000109 0.26 -0.47
141. D(H 25,C 9,C 0,C 1) 178.13 -0.000622 -0.17 177.96
142. D(C 8,C 9,C 0,H 10) -179.33 0.000362 -0.63 -179.96
143. D(C 8,C 9,C 0,C 1) -0.47 -0.000369 -1.06 -1.53
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.505 %)
Internal coordinates : 0.000 s ( 0.568 %)
B/P matrices and projection : 0.002 s (44.718 %)
Hessian update/contruction : 0.000 s ( 9.301 %)
Making the step : 0.001 s (29.630 %)
Converting the step to Cartesian: 0.000 s ( 3.998 %)
Storing new data : 0.000 s ( 0.673 %)
Checking convergence : 0.000 s ( 0.884 %)
Final printing : 0.000 s ( 9.680 %)
Total time : 0.005 s
Time for energy+gradient : 7.634 s
Time for complete geometry iter : 8.265 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 22 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.353375 0.651744 -0.630609
C -0.999312 1.311658 -0.658218
C -0.092788 0.892845 0.522283
C 1.367348 1.401343 0.315547
C 2.366157 0.245741 0.152231
C 1.857725 -0.783978 -0.863065
C 0.493485 -1.396291 -0.431329
C -0.149634 -0.632455 0.742647
C -1.594431 -1.103701 1.004654
C -2.616393 -0.428123 0.134254
H -3.162204 1.087534 -1.240760
H -0.486924 1.067958 -1.620744
H -1.115484 2.416822 -0.663683
H -0.522106 1.378422 1.425968
H 1.675775 2.036461 1.170930
H 1.408665 2.045616 -0.588369
H 3.367816 0.624190 -0.140997
H 2.519940 -0.248674 1.136003
H 2.622392 -1.568935 -1.033366
H 1.744770 -0.271011 -1.843971
H -0.211095 -1.411126 -1.289883
H 0.603543 -2.459748 -0.130924
H 0.434610 -0.864759 1.657767
H -1.865119 -0.935209 2.073409
H -1.656441 -2.207147 0.869353
H -3.636922 -0.849177 0.140363
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.447234 1.231617 -1.191678
1 C 6.0000 0 12.011 -1.888426 2.478674 -1.243851
2 C 6.0000 0 12.011 -0.175345 1.687233 0.986971
3 C 6.0000 0 12.011 2.583912 2.648154 0.596297
4 C 6.0000 0 12.011 4.471388 0.464384 0.287674
5 C 6.0000 0 12.011 3.510591 -1.481503 -1.630957
6 C 6.0000 0 12.011 0.932552 -2.638607 -0.815093
7 C 6.0000 0 12.011 -0.282767 -1.195167 1.403399
8 C 6.0000 0 12.011 -3.013038 -2.085693 1.898521
9 C 6.0000 0 12.011 -4.944266 -0.809035 0.253703
10 H 1.0000 0 1.008 -5.975699 2.055142 -2.344697
11 H 1.0000 0 1.008 -0.920153 2.018147 -3.062763
12 H 1.0000 0 1.008 -2.107960 4.567132 -1.254178
13 H 1.0000 0 1.008 -0.986637 2.604841 2.694690
14 H 1.0000 0 1.008 3.166755 3.848353 2.212737
15 H 1.0000 0 1.008 2.661991 3.865655 -1.111857
16 H 1.0000 0 1.008 6.364250 1.179548 -0.266447
17 H 1.0000 0 1.008 4.761996 -0.469926 2.146734
18 H 1.0000 0 1.008 4.955602 -2.964858 -1.952779
19 H 1.0000 0 1.008 3.297138 -0.512136 -3.484601
20 H 1.0000 0 1.008 -0.398911 -2.666641 -2.437525
21 H 1.0000 0 1.008 1.140531 -4.648249 -0.247410
22 H 1.0000 0 1.008 0.821293 -1.634157 3.132726
23 H 1.0000 0 1.008 -3.524563 -1.767288 3.918175
24 H 1.0000 0 1.008 -3.130220 -4.170903 1.642838
25 H 1.0000 0 1.008 -6.872787 -1.604712 0.265248
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506563922731 0.00000000 0.00000000
C 2 1 0 1.546211350579 113.22257145 0.00000000
C 3 2 1 1.559905851247 111.05771295 170.09656500
C 4 3 2 1.536133589862 112.17802325 244.78366817
C 5 4 3 1.532856911050 111.10672011 48.03986870
C 6 5 4 1.556429551776 111.79455701 300.30943406
C 7 6 5 1.541189217673 112.46244816 11.47517913
C 8 7 6 1.542128237289 111.64892738 170.67326563
C 1 2 3 1.349186715113 122.42462748 344.29322609
H 1 2 3 1.102906427292 118.41877527 162.70788551
H 2 1 3 1.117313599415 109.41554933 122.12080530
H 2 1 3 1.111266940783 109.98366540 237.09494524
H 3 2 1 1.112091038498 106.00981091 288.43607434
H 4 3 2 1.109136006016 110.16635015 122.66990701
H 4 3 2 1.110792518445 109.37427572 5.85494749
H 5 4 3 1.110192351155 110.99488865 171.66694466
H 5 4 3 1.111711848166 109.29466282 287.13495981
H 6 5 4 1.108997858645 110.39499165 175.41351712
H 6 5 4 1.112686098868 107.93191613 61.02563133
H 7 6 5 1.110751035834 110.29456473 133.78064223
H 7 6 5 1.110538914241 111.40136019 249.99371549
H 8 7 6 1.110293241951 107.73153195 287.63412654
H 9 8 7 1.115302131504 110.12254953 153.22792085
H 9 8 7 1.113438352042 109.53427615 38.67730127
H 10 1 2 1.103994990976 119.24884408 177.93553745
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846993217207 0.00000000 0.00000000
C 2 1 0 2.921915997755 113.22257145 0.00000000
C 3 2 1 2.947794853557 111.05771295 170.09656500
C 4 3 2 2.902871789956 112.17802325 244.78366817
C 5 4 3 2.896679764374 111.10672011 48.03986870
C 6 5 4 2.941225599598 111.79455701 300.30943406
C 7 6 5 2.912425541955 112.46244816 11.47517913
C 8 7 6 2.914200031863 111.64892738 170.67326563
C 1 2 3 2.549593395089 122.42462748 344.29322609
H 1 2 3 2.084191098923 118.41877527 162.70788551
H 2 1 3 2.111416708601 109.41554933 122.12080530
H 2 1 3 2.099990179761 109.98366540 237.09494524
H 3 2 1 2.101547498750 106.00981091 288.43607434
H 4 3 2 2.095963296642 110.16635015 122.66990701
H 4 3 2 2.099093651469 109.37427572 5.85494749
H 5 4 3 2.097959499657 110.99488865 171.66694466
H 5 4 3 2.100830932869 109.29466282 287.13495981
H 6 5 4 2.095702235943 110.39499165 175.41351712
H 6 5 4 2.102671999882 107.93191613 61.02563133
H 7 6 5 2.099015260695 110.29456473 133.78064223
H 7 6 5 2.098614408979 111.40136019 249.99371549
H 8 7 6 2.098150155631 107.73153195 287.63412654
H 9 8 7 2.107615585121 110.12254953 153.22792085
H 9 8 7 2.104093552365 109.53427615 38.67730127
H 10 1 2 2.086248186165 119.24884408 177.93553745
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5573
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 14021
la=0 lb=0: 1865 shell pairs
la=1 lb=0: 2102 shell pairs
la=1 lb=1: 622 shell pairs
la=2 lb=0: 590 shell pairs
la=2 lb=1: 340 shell pairs
la=2 lb=2: 54 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.76
MB left = 4085.24
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 558.509124342776 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.411e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110265
Total number of batches ... 1734
Average number of points per batch ... 63
Average number of grid points per atom ... 4241
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: 29.4 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: 13.8 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 -389.8589699248300349 0.00e+00 1.07e-03 8.77e-03 3.07e-02 0.700 0.3
2 -389.8613305044633535 -2.36e-03 9.67e-04 8.03e-03 2.38e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8631445346111377 -1.81e-03 7.51e-04 6.09e-03 1.72e-02 0.700 0.2
4 -389.8644314109478728 -1.29e-03 1.85e-03 1.47e-02 1.22e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8674426811224976 -3.01e-03 6.95e-05 3.94e-04 1.84e-04 0.3
*** Restarting incremental Fock matrix formation ***
6 -389.8674440561056826 -1.37e-06 5.57e-05 2.70e-04 9.01e-05 0.3
7 -389.8674443717860640 -3.16e-07 1.25e-05 9.52e-05 1.33e-05 0.2
8 -389.8674443600316408 1.18e-08 8.21e-06 5.41e-05 1.83e-05 0.2
9 -389.8674443883534195 -2.83e-08 1.77e-06 1.64e-05 4.73e-06 0.2
10 -389.8674443837373929 4.62e-09 1.11e-06 1.24e-05 1.21e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86744438999960 Eh -10608.83250 eV
Components:
Nuclear Repulsion : 558.50912434277598 Eh 15197.80591 eV
Electronic Energy : -948.37656873277558 Eh -25806.63842 eV
One Electron Energy: -1632.75590538980623 Eh -44429.54694 eV
Two Electron Energy: 684.37933665703065 Eh 18622.90852 eV
Virial components:
Potential Energy : -774.83308231798082 Eh -21084.28007 eV
Kinetic Energy : 384.96563792798128 Eh 10475.44757 eV
Virial Ratio : 2.01273310129289
DFT components:
N(Alpha) : 38.000015378549 electrons
N(Beta) : 38.000015378549 electrons
N(Total) : 76.000030757098 electrons
E(X) : -57.067630522970 Eh
E(C) : -2.517557684225 Eh
E(XC) : -59.585188207195 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.6160e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2419e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1081e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8384e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2114e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7677e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 3 sec
Finished LeanSCF after 3.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 15.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028499948
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.895944337742
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000565706 0.000235720 -0.000234396
2 C : -0.000284223 0.000496604 -0.000262130
3 C : -0.000004654 0.000327629 0.000181248
4 C : 0.000378539 0.000464324 0.000121825
5 C : 0.000566733 0.000055689 0.000067266
6 C : 0.000476397 -0.000274645 -0.000294613
7 C : 0.000210730 -0.000556497 -0.000181240
8 C : -0.000035127 -0.000239201 0.000269595
9 C : -0.000350458 -0.000358488 0.000340349
10 C : -0.000596441 -0.000118197 0.000036616
11 H : -0.000116910 0.000048434 -0.000069336
12 H : -0.000090158 0.000125821 -0.000119925
13 H : -0.000073296 0.000151949 -0.000059244
14 H : -0.000014500 0.000122742 0.000096724
15 H : 0.000098738 0.000128922 0.000073485
16 H : 0.000092820 0.000133643 -0.000000715
17 H : 0.000133214 0.000027164 -0.000004062
18 H : 0.000145067 0.000010046 0.000031713
19 H : 0.000102531 -0.000077450 -0.000065451
20 H : 0.000132360 -0.000064456 -0.000112065
21 H : 0.000042818 -0.000151910 -0.000096468
22 H : 0.000051961 -0.000176887 -0.000033928
23 H : 0.000012300 -0.000082584 0.000124470
24 H : -0.000093012 -0.000076119 0.000124922
25 H : -0.000083622 -0.000116127 0.000066644
26 H : -0.000136101 -0.000036125 -0.000001285
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 ... 0.0019367985
RMS gradient ... 0.0002192992
MAX gradient ... 0.0005964410
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001325411 0.000163521 -0.003366234
2 C : 0.000136409 0.004417530 0.000557904
3 C : 0.002204053 -0.005639597 0.003978040
4 C : -0.000388404 0.003755332 -0.003358768
5 C : -0.001035798 0.000837642 -0.001332296
6 C : 0.001955024 -0.000943216 0.001572506
7 C : -0.001980322 -0.000699888 0.001199212
8 C : 0.002922425 0.002106303 -0.000954703
9 C : -0.001240632 -0.000969015 -0.001152500
10 C : 0.001358389 -0.000055465 0.001815643
11 H : -0.000539189 -0.000408053 0.000910388
12 H : 0.000650512 -0.001166584 0.000139320
13 H : -0.000511482 -0.000541412 0.000354060
14 H : -0.000618205 0.001003009 -0.000774328
15 H : -0.000246179 -0.000955554 0.000409849
16 H : -0.000035246 -0.000847979 -0.000070084
17 H : 0.000768246 -0.001185669 0.001099708
18 H : -0.000590975 0.000508231 0.000064567
19 H : 0.000711272 0.001394215 -0.001053281
20 H : 0.000249741 0.000104712 -0.000162094
21 H : 0.000035555 -0.000482387 0.000083404
22 H : -0.001616350 -0.000128362 -0.000104845
23 H : -0.000901893 -0.000317875 -0.000066043
24 H : -0.000059687 -0.000096633 0.000018173
25 H : 0.000133298 -0.000028478 -0.000180750
26 H : -0.000035150 0.000175670 0.000373151
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002834518 0.0002143567 -0.0003406879
Norm of the Cartesian gradient ... 0.0130207950
RMS gradient ... 0.0014743147
MAX gradient ... 0.0056395968
-------
TIMINGS
-------
Total SCF gradient time .... 1.497 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.077 sec ( 5.1%)
RI-J Coulomb gradient .... 0.287 sec ( 19.2%)
XC gradient .... 1.092 sec ( 72.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.895944338 Eh
Current gradient norm .... 0.013020795 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 .... 0.870688774
Lowest eigenvalues of augmented Hessian:
-0.000980513 0.000585375 0.002828338 0.008310475 0.017884285
Length of the computed step .... 0.564879664
The final length of the internal step .... 0.564879664
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0472376106
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1103563473 RMS(Int)= 0.5258978780
Iter 5: RMS(Cart)= 0.0000004910 RMS(Int)= 0.0000003190
done
Storing new coordinates .... done
The predicted energy change is .... -0.000646692
Previously predicted energy change .... -0.000381285
Actually observed energy change .... -0.000538474
Ratio of predicted to observed change .... 1.412259016
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005384736 0.0000050000 NO
RMS gradient 0.0006666309 0.0001000000 NO
MAX gradient 0.0025192954 0.0003000000 NO
RMS step 0.0472376106 0.0020000000 NO
MAX step 0.1383123596 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0069 Max(Angles) 0.70
Max(Dihed) 7.92 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) 1.5066 0.001398 -0.0013 1.5052
2. B(C 2,C 1) 1.5462 0.001303 0.0005 1.5468
3. B(C 3,C 2) 1.5599 0.000040 -0.0013 1.5586
4. B(C 4,C 3) 1.5361 0.000237 0.0005 1.5367
5. B(C 5,C 4) 1.5329 -0.000296 -0.0003 1.5325
6. B(C 6,C 5) 1.5564 0.002519 -0.0069 1.5495
7. B(C 7,C 2) 1.5422 -0.001025 -0.0019 1.5403
8. B(C 7,C 6) 1.5412 -0.001122 0.0034 1.5446
9. B(C 8,C 7) 1.5421 0.000482 -0.0018 1.5403
10. B(C 9,C 8) 1.5028 -0.000913 -0.0001 1.5027
11. B(C 9,C 0) 1.3492 0.000813 -0.0004 1.3488
12. B(H 10,C 0) 1.1029 -0.000269 0.0004 1.1033
13. B(H 11,C 1) 1.1173 0.000431 -0.0012 1.1161
14. B(H 12,C 1) 1.1113 -0.000487 0.0009 1.1122
15. B(H 13,C 2) 1.1121 0.000049 -0.0001 1.1120
16. B(H 14,C 3) 1.1091 -0.000296 0.0010 1.1102
17. B(H 15,C 3) 1.1108 -0.000439 0.0003 1.1111
18. B(H 16,C 4) 1.1102 -0.000002 0.0002 1.1104
19. B(H 17,C 4) 1.1117 -0.000250 0.0007 1.1124
20. B(H 18,C 5) 1.1090 -0.000336 0.0005 1.1095
21. B(H 19,C 5) 1.1127 0.000167 0.0002 1.1129
22. B(H 20,C 6) 1.1108 -0.000080 0.0006 1.1113
23. B(H 21,C 6) 1.1105 -0.000067 0.0006 1.1112
24. B(H 22,C 7) 1.1103 -0.000463 0.0008 1.1111
25. B(H 23,C 8) 1.1153 0.000013 0.0001 1.1154
26. B(H 24,C 8) 1.1134 0.000047 -0.0001 1.1134
27. B(H 25,C 9) 1.1040 -0.000031 0.0003 1.1043
28. A(C 1,C 0,H 10) 118.42 0.001602 -0.08 118.34
29. A(C 9,C 0,H 10) 119.14 -0.000328 -0.26 118.88
30. A(C 1,C 0,C 9) 122.42 -0.001288 0.34 122.76
31. A(H 11,C 1,H 12) 105.11 0.000577 0.08 105.19
32. A(C 2,C 1,H 12) 109.54 0.000471 -0.64 108.90
33. A(C 2,C 1,H 11) 109.25 -0.000862 0.25 109.51
34. A(C 0,C 1,H 11) 109.42 0.000141 0.69 110.11
35. A(C 0,C 1,C 2) 113.22 0.000065 0.00 113.22
36. A(C 0,C 1,H 12) 109.98 -0.000360 -0.38 109.60
37. A(C 7,C 2,H 13) 107.55 0.000735 -0.26 107.29
38. A(C 1,C 2,H 13) 106.01 -0.000812 0.22 106.23
39. A(C 3,C 2,H 13) 109.07 0.000027 -0.18 108.89
40. A(C 1,C 2,C 7) 110.82 0.000586 0.08 110.90
41. A(C 1,C 2,C 3) 111.06 -0.001405 0.21 111.27
42. A(C 3,C 2,C 7) 112.08 0.000839 -0.08 112.00
43. A(H 14,C 3,H 15) 106.57 0.000868 -0.70 105.87
44. A(C 4,C 3,H 15) 109.00 -0.000180 0.18 109.18
45. A(C 2,C 3,H 14) 110.17 -0.000230 0.15 110.32
46. A(C 2,C 3,C 4) 112.18 -0.001020 0.68 112.86
47. A(C 4,C 3,H 14) 109.39 -0.000201 -0.03 109.36
48. A(C 2,C 3,H 15) 109.37 0.000862 -0.35 109.02
49. A(C 5,C 4,H 16) 110.69 -0.000628 0.17 110.86
50. A(C 3,C 4,H 16) 110.99 0.000579 -0.55 110.44
51. A(C 3,C 4,C 5) 111.11 0.000986 0.03 111.13
52. A(H 16,C 4,H 17) 105.10 -0.000222 -0.09 105.01
53. A(C 5,C 4,H 17) 109.47 0.000050 0.01 109.48
54. A(C 3,C 4,H 17) 109.29 -0.000852 0.43 109.72
55. A(C 4,C 5,C 6) 111.79 -0.000059 -0.19 111.61
56. A(H 18,C 5,H 19) 105.13 -0.000354 0.06 105.19
57. A(C 6,C 5,H 19) 109.69 0.000127 0.18 109.87
58. A(C 4,C 5,H 19) 107.93 -0.000489 0.18 108.11
59. A(C 6,C 5,H 18) 111.62 0.000821 -0.58 111.05
60. A(C 4,C 5,H 18) 110.39 -0.000105 0.36 110.75
61. A(H 20,C 6,H 21) 105.02 -0.000711 0.28 105.30
62. A(C 5,C 6,H 21) 111.40 0.001437 -0.41 110.99
63. A(C 7,C 6,H 20) 109.31 0.000687 0.03 109.34
64. A(C 5,C 6,H 20) 110.29 0.000208 0.33 110.62
65. A(C 7,C 6,H 21) 108.05 -0.000631 -0.56 107.49
66. A(C 5,C 6,C 7) 112.46 -0.000979 0.33 112.79
67. A(C 8,C 7,H 22) 106.80 -0.001202 0.64 107.44
68. A(C 6,C 7,H 22) 107.73 0.000407 0.12 107.85
69. A(C 2,C 7,H 22) 107.78 0.000697 -0.66 107.12
70. A(C 6,C 7,C 8) 111.65 -0.001063 -0.60 111.04
71. A(C 2,C 7,C 8) 111.16 -0.000253 -0.02 111.14
72. A(C 2,C 7,C 6) 111.47 0.001386 0.53 112.00
73. A(H 23,C 8,H 24) 104.63 0.000240 -0.21 104.43
74. A(C 7,C 8,C 9) 113.66 0.000272 -0.60 113.06
75. A(C 9,C 8,H 24) 109.71 -0.000020 -0.08 109.63
76. A(C 7,C 8,H 24) 109.53 -0.000152 0.02 109.55
77. A(C 9,C 8,H 23) 108.79 -0.000311 0.41 109.20
78. A(C 7,C 8,H 23) 110.12 -0.000032 0.50 110.62
79. A(C 0,C 9,C 8) 123.75 0.000996 0.00 123.75
80. A(C 8,C 9,H 25) 117.00 -0.000613 -0.05 116.95
81. A(C 0,C 9,H 25) 119.25 -0.000384 0.06 119.31
82. D(C 2,C 1,C 0,H 10) 162.71 0.000134 2.43 165.14
83. D(H 11,C 1,C 0,H 10) -75.17 -0.000828 3.25 -71.92
84. D(H 11,C 1,C 0,C 9) 106.41 -0.000212 2.71 109.12
85. D(C 2,C 1,C 0,C 9) -15.71 0.000750 1.89 -13.82
86. D(H 12,C 1,C 0,C 9) -138.61 0.000361 2.99 -135.62
87. D(C 7,C 2,C 1,H 12) 167.99 -0.000421 -2.18 165.81
88. D(C 3,C 2,C 1,C 0) 170.10 0.000139 -1.09 169.01
89. D(C 3,C 2,C 1,H 11) 47.89 0.000540 -2.16 45.72
90. D(C 7,C 2,C 1,H 11) -77.37 0.000051 -2.29 -79.67
91. D(C 3,C 2,C 1,H 12) -66.75 0.000068 -2.05 -68.80
92. D(C 7,C 2,C 1,C 0) 44.84 -0.000350 -1.22 43.62
93. D(H 14,C 3,C 2,C 1) 122.67 -0.000538 5.62 128.29
94. D(C 4,C 3,C 2,C 7) 9.33 -0.001331 6.34 15.68
95. D(C 4,C 3,C 2,C 1) -115.22 -0.001662 6.14 -109.07
96. D(C 4,C 3,C 2,H 13) 128.31 0.000122 5.89 134.20
97. D(H 14,C 3,C 2,H 13) 6.20 0.001246 5.37 11.56
98. D(H 14,C 3,C 2,C 7) -112.78 -0.000207 5.82 -106.96
99. D(H 16,C 4,C 3,H 14) -65.78 -0.000172 -4.39 -70.16
100. D(C 5,C 4,C 3,H 15) -73.24 0.000342 -4.98 -78.23
101. D(H 16,C 4,C 3,C 2) 171.67 0.000955 -5.00 166.66
102. D(C 5,C 4,C 3,H 14) 170.60 -0.000485 -4.22 166.37
103. D(C 5,C 4,C 3,C 2) 48.04 0.000641 -4.84 43.20
104. D(H 16,C 4,C 3,H 15) 50.38 0.000655 -5.15 45.24
105. D(H 18,C 5,C 4,H 17) -63.78 -0.000902 -1.45 -65.24
106. D(H 18,C 5,C 4,H 16) 51.61 -0.001500 -1.46 50.15
107. D(H 18,C 5,C 4,C 3) 175.41 -0.000503 -2.04 173.38
108. D(C 6,C 5,C 4,H 17) 61.11 0.000046 -2.04 59.07
109. D(C 6,C 5,C 4,H 16) 176.51 -0.000553 -2.05 174.46
110. D(C 6,C 5,C 4,C 3) -59.69 0.000445 -2.62 -62.31
111. D(C 7,C 6,C 5,H 18) 135.69 -0.000397 7.36 143.04
112. D(C 7,C 6,C 5,C 4) 11.48 -0.000833 7.42 18.90
113. D(H 20,C 6,C 5,H 19) 14.09 0.000085 7.70 21.80
114. D(H 20,C 6,C 5,H 18) -102.01 -0.000045 7.86 -94.15
115. D(H 20,C 6,C 5,C 4) 133.78 -0.000482 7.92 141.71
116. D(C 7,C 6,C 5,H 19) -108.21 -0.000267 7.20 -101.01
117. D(C 8,C 7,C 6,H 20) 47.81 -0.000202 -6.44 41.38
118. D(C 8,C 7,C 6,C 5) 170.67 -0.000111 -5.78 164.90
119. D(C 2,C 7,C 6,H 21) 169.05 0.000701 -6.41 162.64
120. D(C 2,C 7,C 6,H 20) -77.18 -0.000117 -6.35 -83.53
121. D(C 2,C 7,C 6,C 5) 45.68 -0.000026 -5.69 39.99
122. D(C 8,C 7,C 2,H 13) 57.70 0.000123 -0.81 56.89
123. D(C 8,C 7,C 2,C 3) 177.57 0.001136 -1.21 176.35
124. D(C 8,C 7,C 2,C 1) -57.75 0.000362 -0.93 -58.68
125. D(C 6,C 7,C 2,H 13) -177.04 -0.000419 -1.22 -178.26
126. D(C 6,C 7,C 2,C 3) -57.17 0.000593 -1.63 -58.80
127. D(C 8,C 7,C 6,H 21) -65.96 0.000616 -6.50 -72.45
128. D(C 6,C 7,C 2,C 1) 67.51 -0.000181 -1.34 66.17
129. D(H 23,C 8,C 7,H 22) 35.70 0.000107 1.12 36.83
130. D(H 23,C 8,C 7,C 6) 153.23 -0.000711 1.31 154.54
131. D(H 23,C 8,C 7,C 2) -81.61 0.000117 1.54 -80.07
132. D(C 9,C 8,C 7,H 22) 158.05 -0.000130 1.60 159.65
133. D(C 9,C 8,C 7,C 6) -84.43 -0.000947 1.78 -82.64
134. D(C 9,C 8,C 7,C 2) 40.73 -0.000119 2.02 42.75
135. D(H 25,C 9,C 8,H 23) -67.84 0.000156 -1.86 -69.70
136. D(H 25,C 9,C 8,C 7) 169.08 0.000241 -2.39 166.70
137. D(C 0,C 9,C 8,H 24) -134.41 0.000131 -0.92 -135.33
138. D(C 0,C 9,C 8,H 23) 111.67 0.000026 -0.85 110.82
139. D(C 0,C 9,C 8,C 7) -11.41 0.000111 -1.38 -12.78
140. D(H 25,C 9,C 0,H 10) -0.47 0.000136 -0.11 -0.58
141. D(H 25,C 9,C 0,C 1) 177.94 -0.000455 0.45 178.39
142. D(C 8,C 9,C 0,H 10) -179.97 0.000271 -1.14 -181.11
143. D(C 8,C 9,C 0,C 1) -1.56 -0.000320 -0.58 -2.14
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.745 %)
Internal coordinates : 0.000 s ( 0.801 %)
B/P matrices and projection : 0.004 s (48.888 %)
Hessian update/contruction : 0.001 s (10.518 %)
Making the step : 0.002 s (26.062 %)
Converting the step to Cartesian: 0.000 s ( 2.713 %)
Storing new data : 0.000 s ( 1.101 %)
Checking convergence : 0.000 s ( 1.323 %)
Final printing : 0.001 s ( 7.839 %)
Total time : 0.009 s
Time for energy+gradient : 7.508 s
Time for complete geometry iter : 8.161 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 23 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.304074 0.624280 -0.687378
C -0.960430 1.302762 -0.671534
C -0.089546 0.895137 0.539526
C 1.378368 1.391644 0.377083
C 2.361830 0.241811 0.107578
C 1.783866 -0.748954 -0.909628
C 0.488029 -1.415942 -0.381760
C -0.157497 -0.624197 0.776529
C -1.606741 -1.082737 1.024987
C -2.594503 -0.436552 0.094245
H -3.085681 1.024485 -1.355427
H -0.409545 1.085410 -1.617576
H -1.098281 2.406349 -0.661717
H -0.541916 1.389726 1.426783
H 1.701016 1.949881 1.280815
H 1.426099 2.118451 -0.462014
H 3.339569 0.638947 -0.237774
H 2.586612 -0.290877 1.057960
H 2.539617 -1.511134 -1.190347
H 1.567487 -0.193358 -1.849291
H -0.251406 -1.538907 -1.202203
H 0.689773 -2.444424 -0.012671
H 0.422621 -0.838137 1.699708
H -1.908147 -0.878729 2.079349
H -1.669722 -2.190080 0.927771
H -3.607399 -0.874852 0.056477
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.354068 1.179719 -1.298957
1 C 6.0000 0 12.011 -1.814951 2.461863 -1.269015
2 C 6.0000 0 12.011 -0.169217 1.691564 1.019557
3 C 6.0000 0 12.011 2.604738 2.629826 0.712583
4 C 6.0000 0 12.011 4.463211 0.456957 0.203293
5 C 6.0000 0 12.011 3.371018 -1.415319 -1.718947
6 C 6.0000 0 12.011 0.922241 -2.675744 -0.721422
7 C 6.0000 0 12.011 -0.297625 -1.179561 1.467428
8 C 6.0000 0 12.011 -3.036301 -2.046076 1.936945
9 C 6.0000 0 12.011 -4.902900 -0.824964 0.178097
10 H 1.0000 0 1.008 -5.831092 1.935997 -2.561386
11 H 1.0000 0 1.008 -0.773927 2.051127 -3.056776
12 H 1.0000 0 1.008 -2.075451 4.547340 -1.250464
13 H 1.0000 0 1.008 -1.024073 2.626201 2.696229
14 H 1.0000 0 1.008 3.214454 3.684741 2.420390
15 H 1.0000 0 1.008 2.694937 4.003293 -0.873081
16 H 1.0000 0 1.008 6.310870 1.207435 -0.449328
17 H 1.0000 0 1.008 4.887988 -0.549677 1.999254
18 H 1.0000 0 1.008 4.799180 -2.855629 -2.249429
19 H 1.0000 0 1.008 2.962121 -0.365394 -3.494654
20 H 1.0000 0 1.008 -0.475088 -2.908114 -2.271834
21 H 1.0000 0 1.008 1.303481 -4.619291 -0.023945
22 H 1.0000 0 1.008 0.798639 -1.583849 3.211982
23 H 1.0000 0 1.008 -3.605875 -1.660557 3.929401
24 H 1.0000 0 1.008 -3.155318 -4.138652 1.753233
25 H 1.0000 0 1.008 -6.816996 -1.653231 0.106726
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505312345521 0.00000000 0.00000000
C 2 1 0 1.546371567637 113.08686874 0.00000000
C 3 2 1 1.558100765098 111.40333641 168.87225048
C 4 3 2 1.536861973601 112.50384650 250.96056066
C 5 4 3 1.533090378201 111.01518552 43.14897475
C 6 5 4 1.550068145464 111.54857832 297.76457357
C 3 2 1 1.539208625023 110.85007915 43.62831301
C 8 3 2 1.540227508782 111.11507361 301.33224592
C 1 2 3 1.349314345820 122.71008239 346.17045266
H 1 2 3 1.103342080648 118.37264460 165.16206514
H 2 1 3 1.116115086556 110.11277875 122.91258116
H 2 1 3 1.112206624769 109.67549469 238.19815976
H 3 2 1 1.111971554285 106.17296680 287.35035494
H 4 3 2 1.110163375357 110.43678261 128.34384228
H 4 3 2 1.111130603794 109.12590369 12.36897237
H 5 4 3 1.110386493031 110.51329088 166.63669343
H 5 4 3 1.112433756542 109.73976170 281.98468025
H 6 5 4 1.109450223796 110.79628060 173.42936230
H 6 5 4 1.112867667812 108.11312607 58.66706659
H 7 6 5 1.111310255213 110.63673072 141.66281907
H 7 6 5 1.111170844684 111.07621133 258.21582749
H 8 3 2 1.111110036867 107.15420380 184.22420103
H 9 8 3 1.115412114933 110.62738558 279.89098935
H 9 8 3 1.113385049621 109.58678182 165.27614320
H 10 1 2 1.104305972317 119.31808538 178.41691977
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.844628079045 0.00000000 0.00000000
C 2 1 0 2.922218764117 113.08686874 0.00000000
C 3 2 1 2.944383735088 111.40333641 168.87225048
C 4 3 2 2.904248235743 112.50384650 250.96056066
C 5 4 3 2.897120953350 111.01518552 43.14897475
C 6 5 4 2.929204283843 111.54857832 297.76457357
C 3 2 1 2.908682764262 110.85007915 43.62831301
C 8 3 2 2.910608175529 111.11507361 301.33224592
C 1 2 3 2.549834582170 122.71008239 346.17045266
H 1 2 3 2.085014364456 118.37264460 165.16206514
H 2 1 3 2.109151847529 110.11277875 122.91258116
H 2 1 3 2.101765925146 109.67549469 238.19815976
H 3 2 1 2.101321706310 106.17296680 287.35035494
H 4 3 2 2.097904743334 110.43678261 128.34384228
H 4 3 2 2.099732540189 109.12590369 12.36897237
H 5 4 3 2.098326374633 110.51329088 166.63669343
H 5 4 3 2.102195141993 109.73976170 281.98468025
H 6 5 4 2.096557082192 110.79628060 173.42936230
H 6 5 4 2.103015115460 108.11312607 58.66706659
H 7 6 5 2.100072032170 110.63673072 141.66281907
H 7 6 5 2.099808584451 111.07621133 258.21582749
H 8 3 2 2.099693674330 107.15420380 184.22420103
H 9 8 3 2.107823423681 110.62738558 279.89098935
H 9 8 3 2.103992825386 109.58678182 165.27614320
H 10 1 2 2.086835855732 119.31808538 178.41691977
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5578
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 14058
la=0 lb=0: 1868 shell pairs
la=1 lb=0: 2104 shell pairs
la=1 lb=1: 619 shell pairs
la=2 lb=0: 592 shell pairs
la=2 lb=1: 341 shell pairs
la=2 lb=2: 54 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.77
MB left = 4085.23
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 559.656863734300 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.321e-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 ... 110229
Total number of batches ... 1736
Average number of points per batch ... 63
Average number of grid points per atom ... 4240
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: 29.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.8 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 -389.8566128506125779 0.00e+00 1.23e-03 8.41e-03 3.30e-02 0.700 0.2
2 -389.8597616437650686 -3.15e-03 1.10e-03 7.69e-03 2.55e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8621809407444516 -2.42e-03 8.57e-04 5.82e-03 1.85e-02 0.700 0.2
4 -389.8638971960932622 -1.72e-03 2.11e-03 1.40e-02 1.31e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8679137027958177 -4.02e-03 8.03e-05 3.73e-04 1.98e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8679156209141183 -1.92e-06 6.54e-05 2.64e-04 1.20e-04 0.2
7 -389.8679160689592891 -4.48e-07 1.61e-05 1.25e-04 1.70e-05 0.2
8 -389.8679160428245041 2.61e-08 1.09e-05 7.39e-05 4.20e-05 0.2
9 -389.8679160954154668 -5.26e-08 5.27e-06 4.67e-05 1.75e-05 0.2
10 -389.8679160902635203 5.15e-09 3.72e-06 3.37e-05 3.61e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86791609785075 Eh -10608.84534 eV
Components:
Nuclear Repulsion : 559.65686373429980 Eh 15229.03749 eV
Electronic Energy : -949.52477983215056 Eh -25837.88283 eV
One Electron Energy: -1635.05110568018540 Eh -44492.00252 eV
Two Electron Energy: 685.52632584803484 Eh 18654.11968 eV
Virial components:
Potential Energy : -774.83677649975209 Eh -21084.38060 eV
Kinetic Energy : 384.96886040190134 Eh 10475.53526 eV
Virial Ratio : 2.01272584928255
DFT components:
N(Alpha) : 38.000097009195 electrons
N(Beta) : 38.000097009195 electrons
N(Total) : 76.000194018390 electrons
E(X) : -57.068885404054 Eh
E(C) : -2.517992433339 Eh
E(XC) : -59.586877837393 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.1519e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.3702e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.7226e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.9806e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.6094e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.7673e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 16.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028629862
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.896545959704
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000571866 0.000234186 -0.000252949
2 C : -0.000279650 0.000501221 -0.000265387
3 C : -0.000004488 0.000329266 0.000187908
4 C : 0.000383908 0.000461320 0.000141978
5 C : 0.000574723 0.000052314 0.000050950
6 C : 0.000475299 -0.000270315 -0.000317371
7 C : 0.000212223 -0.000566548 -0.000158982
8 C : -0.000039097 -0.000236635 0.000281114
9 C : -0.000357900 -0.000350500 0.000346985
10 C : -0.000601028 -0.000120336 0.000024292
11 H : -0.000117123 0.000047293 -0.000075915
12 H : -0.000084611 0.000125678 -0.000120573
13 H : -0.000074647 0.000154532 -0.000060234
14 H : -0.000015073 0.000122888 0.000098042
15 H : 0.000100279 0.000125639 0.000079497
16 H : 0.000092559 0.000134037 0.000006377
17 H : 0.000135254 0.000027220 -0.000008310
18 H : 0.000145696 0.000007820 0.000027313
19 H : 0.000101337 -0.000077905 -0.000073108
20 H : 0.000134813 -0.000063658 -0.000117376
21 H : 0.000040584 -0.000156646 -0.000086872
22 H : 0.000055666 -0.000176975 -0.000026646
23 H : 0.000011584 -0.000080625 0.000129656
24 H : -0.000095418 -0.000072627 0.000125422
25 H : -0.000084929 -0.000113857 0.000069316
26 H : -0.000138096 -0.000036788 -0.000005128
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 ... 0.0019553224
RMS gradient ... 0.0002213967
MAX gradient ... 0.0006010275
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000424636 0.000912766 -0.002058948
2 C : -0.000117516 0.002398984 -0.001425840
3 C : 0.001583424 -0.005490018 0.003773304
4 C : 0.000085528 0.001452614 -0.002864404
5 C : -0.001734928 0.001016875 -0.000539472
6 C : 0.000750730 -0.000187433 0.001433411
7 C : -0.000607660 -0.000336508 -0.000076032
8 C : 0.001589464 0.002637355 -0.001857743
9 C : -0.001053547 -0.000570378 -0.001329264
10 C : 0.001531294 0.000730134 0.001678162
11 H : -0.000693944 -0.000761039 0.000499990
12 H : 0.001222394 -0.000625945 0.000422491
13 H : -0.000499566 -0.000339184 0.001145569
14 H : -0.000405590 0.000571315 -0.000529114
15 H : 0.000147480 0.000024615 0.000096503
16 H : 0.000113330 -0.000248108 0.000199831
17 H : 0.000728924 -0.000691839 0.000949967
18 H : 0.000256212 0.000502684 0.000247059
19 H : 0.000269611 0.000756010 -0.000929838
20 H : -0.000024669 0.000140924 -0.000204222
21 H : -0.000666789 -0.000993967 0.000278611
22 H : -0.001349728 -0.000214217 0.000583219
23 H : -0.000395934 0.000298520 0.000051973
24 H : -0.000329666 -0.000641554 0.000116387
25 H : 0.000105274 0.000008878 0.000063685
26 H : -0.000079493 -0.000351485 0.000274712
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0003612767 0.0001360417 0.0003009956
Norm of the Cartesian gradient ... 0.0106827638
RMS gradient ... 0.0012095848
MAX gradient ... 0.0054900184
-------
TIMINGS
-------
Total SCF gradient time .... 1.254 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.061 sec ( 4.9%)
RI-J Coulomb gradient .... 0.258 sec ( 20.6%)
XC gradient .... 0.880 sec ( 70.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.896545960 Eh
Current gradient norm .... 0.010682764 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 .... 0.949869341
Lowest eigenvalues of augmented Hessian:
-0.000565993 0.000750398 0.002704394 0.006304225 0.016305279
Length of the computed step .... 0.329147522
The final length of the internal step .... 0.329147522
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0275246986
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0444634741 RMS(Int)= 0.0274581870
Iter 5: RMS(Cart)= 0.0000000059 RMS(Int)= 0.0000000047
done
Storing new coordinates .... done
The predicted energy change is .... -0.000313656
Previously predicted energy change .... -0.000646692
Actually observed energy change .... -0.000601622
Ratio of predicted to observed change .... 0.930307211
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0006016220 0.0000050000 NO
RMS gradient 0.0006292221 0.0001000000 NO
MAX gradient 0.0021532179 0.0003000000 NO
RMS step 0.0275246986 0.0020000000 NO
MAX step 0.0982571462 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0063 Max(Angles) 0.97
Max(Dihed) 5.63 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5053 0.000754 -0.0028 1.5025
2. B(C 2,C 1) 1.5464 0.000734 -0.0022 1.5441
3. B(C 3,C 2) 1.5581 0.000226 -0.0020 1.5561
4. B(C 4,C 3) 1.5369 -0.000749 0.0011 1.5380
5. B(C 5,C 4) 1.5331 0.000361 0.0025 1.5355
6. B(C 6,C 5) 1.5501 0.001380 -0.0063 1.5438
7. B(C 7,C 2) 1.5392 -0.002153 0.0024 1.5416
8. B(C 7,C 6) 1.5444 -0.001303 0.0021 1.5465
9. B(C 8,C 7) 1.5402 0.000218 -0.0025 1.5377
10. B(C 9,C 8) 1.5032 -0.001080 0.0019 1.5051
11. B(C 9,C 0) 1.3493 0.000691 -0.0007 1.3486
12. B(H 10,C 0) 1.1033 -0.000087 0.0007 1.1040
13. B(H 11,C 1) 1.1161 0.000365 -0.0013 1.1148
14. B(H 12,C 1) 1.1122 -0.000262 0.0015 1.1137
15. B(H 13,C 2) 1.1120 -0.000002 -0.0000 1.1119
16. B(H 14,C 3) 1.1102 0.000136 0.0008 1.1109
17. B(H 15,C 3) 1.1111 -0.000313 0.0011 1.1122
18. B(H 16,C 4) 1.1104 0.000097 -0.0000 1.1104
19. B(H 17,C 4) 1.1124 0.000025 0.0003 1.1127
20. B(H 18,C 5) 1.1095 -0.000101 0.0008 1.1102
21. B(H 19,C 5) 1.1129 0.000249 -0.0008 1.1121
22. B(H 20,C 6) 1.1113 0.000351 -0.0000 1.1113
23. B(H 21,C 6) 1.1112 0.000145 0.0001 1.1112
24. B(H 22,C 7) 1.1111 -0.000223 0.0011 1.1122
25. B(H 23,C 8) 1.1154 0.000079 -0.0000 1.1154
26. B(H 24,C 8) 1.1134 -0.000019 -0.0002 1.1132
27. B(H 25,C 9) 1.1043 0.000202 -0.0001 1.1042
28. A(C 1,C 0,H 10) 118.37 0.001724 -0.58 117.79
29. A(C 9,C 0,H 10) 118.91 -0.000632 0.16 119.07
30. A(C 1,C 0,C 9) 122.71 -0.001093 0.45 123.16
31. A(H 11,C 1,H 12) 105.18 0.000813 -0.58 104.60
32. A(C 2,C 1,H 12) 108.93 -0.000223 -0.35 108.58
33. A(C 2,C 1,H 11) 109.54 -0.001158 0.57 110.12
34. A(C 0,C 1,H 11) 110.11 0.000923 0.08 110.20
35. A(C 0,C 1,C 2) 113.09 -0.000195 0.24 113.33
36. A(C 0,C 1,H 12) 109.68 -0.000101 -0.05 109.62
37. A(C 7,C 2,H 13) 107.35 0.000431 -0.53 106.82
38. A(C 1,C 2,H 13) 106.17 -0.000257 0.67 106.84
39. A(C 3,C 2,H 13) 108.95 0.000007 -0.10 108.85
40. A(C 1,C 2,C 7) 110.85 0.000553 -0.01 110.84
41. A(C 1,C 2,C 3) 111.40 -0.001765 0.56 111.96
42. A(C 3,C 2,C 7) 111.85 0.001037 -0.57 111.28
43. A(H 14,C 3,H 15) 105.86 0.000148 -0.91 104.96
44. A(C 4,C 3,H 15) 109.24 0.000145 -0.16 109.07
45. A(C 2,C 3,H 14) 110.44 0.000297 0.33 110.76
46. A(C 2,C 3,C 4) 112.50 -0.001015 0.66 113.16
47. A(C 4,C 3,H 14) 109.45 -0.000128 0.41 109.86
48. A(C 2,C 3,H 15) 109.13 0.000627 -0.42 108.70
49. A(C 5,C 4,H 16) 110.90 -0.000113 -0.19 110.71
50. A(C 3,C 4,H 16) 110.51 0.000182 -0.78 109.73
51. A(C 3,C 4,C 5) 111.02 0.000483 0.18 111.20
52. A(H 16,C 4,H 17) 105.01 -0.000752 0.28 105.29
53. A(C 5,C 4,H 17) 109.49 0.000642 0.08 109.57
54. A(C 3,C 4,H 17) 109.74 -0.000509 0.46 110.20
55. A(C 4,C 5,C 6) 111.55 0.000500 0.08 111.62
56. A(H 18,C 5,H 19) 105.18 -0.000200 0.33 105.51
57. A(C 6,C 5,H 19) 109.87 -0.000209 0.30 110.16
58. A(C 4,C 5,H 19) 108.11 -0.000321 0.53 108.65
59. A(C 6,C 5,H 18) 111.10 0.000272 -0.97 110.13
60. A(C 4,C 5,H 18) 110.80 -0.000106 -0.22 110.58
61. A(H 20,C 6,H 21) 105.28 -0.000338 0.55 105.84
62. A(C 5,C 6,H 21) 111.08 0.001731 -0.79 110.28
63. A(C 7,C 6,H 20) 109.41 0.000214 -0.04 109.37
64. A(C 5,C 6,H 20) 110.64 0.000937 0.12 110.76
65. A(C 7,C 6,H 21) 107.53 -0.001245 0.39 107.92
66. A(C 5,C 6,C 7) 112.60 -0.001294 -0.17 112.42
67. A(C 8,C 7,H 22) 107.45 -0.000379 0.39 107.84
68. A(C 6,C 7,H 22) 107.83 0.000387 -0.20 107.63
69. A(C 2,C 7,H 22) 107.15 -0.000142 -0.37 106.78
70. A(C 6,C 7,C 8) 111.20 -0.001577 0.78 111.98
71. A(C 2,C 7,C 8) 111.12 0.000269 0.02 111.14
72. A(C 2,C 7,C 6) 111.85 0.001429 -0.61 111.24
73. A(H 23,C 8,H 24) 104.43 -0.000125 -0.09 104.34
74. A(C 7,C 8,C 9) 112.98 -0.000426 -0.33 112.65
75. A(C 9,C 8,H 24) 109.65 0.000192 0.07 109.72
76. A(C 7,C 8,H 24) 109.59 0.000024 0.08 109.67
77. A(C 9,C 8,H 23) 109.21 -0.000142 0.24 109.45
78. A(C 7,C 8,H 23) 110.63 0.000505 0.05 110.68
79. A(C 0,C 9,C 8) 123.73 0.001078 -0.45 123.28
80. A(C 8,C 9,H 25) 116.95 -0.000955 0.28 117.23
81. A(C 0,C 9,H 25) 119.32 -0.000124 0.16 119.48
82. D(C 2,C 1,C 0,H 10) 165.16 0.000435 2.90 168.07
83. D(H 11,C 1,C 0,H 10) -71.93 -0.000522 3.86 -68.06
84. D(H 11,C 1,C 0,C 9) 109.08 -0.000479 2.14 111.23
85. D(C 2,C 1,C 0,C 9) -13.83 0.000477 1.18 -12.64
86. D(H 12,C 1,C 0,C 9) -135.63 0.000969 1.48 -134.15
87. D(C 7,C 2,C 1,H 12) 165.85 -0.000653 -1.92 163.93
88. D(C 3,C 2,C 1,C 0) 168.87 0.000225 -2.11 166.76
89. D(C 3,C 2,C 1,H 11) 45.64 0.000027 -2.81 42.84
90. D(C 7,C 2,C 1,H 11) -79.60 -0.000431 -2.49 -82.09
91. D(C 3,C 2,C 1,H 12) -68.91 -0.000195 -2.24 -71.15
92. D(C 7,C 2,C 1,C 0) 43.63 -0.000232 -1.80 41.83
93. D(H 14,C 3,C 2,C 1) 128.34 -0.000549 -1.00 127.34
94. D(C 4,C 3,C 2,C 7) 15.65 -0.001046 0.20 15.85
95. D(C 4,C 3,C 2,C 1) -109.04 -0.001216 0.22 -108.82
96. D(C 4,C 3,C 2,H 13) 134.16 0.000123 -0.84 133.32
97. D(H 14,C 3,C 2,H 13) 11.54 0.000789 -2.06 9.48
98. D(H 14,C 3,C 2,C 7) -106.97 -0.000379 -1.02 -107.99
99. D(H 16,C 4,C 3,H 14) -70.19 0.000103 -1.24 -71.43
100. D(C 5,C 4,C 3,H 15) -78.20 -0.000032 -1.50 -79.70
101. D(H 16,C 4,C 3,C 2) 166.64 0.000517 -2.40 164.24
102. D(C 5,C 4,C 3,H 14) 166.32 -0.000219 -0.54 165.78
103. D(C 5,C 4,C 3,C 2) 43.15 0.000194 -1.71 41.44
104. D(H 16,C 4,C 3,H 15) 45.29 0.000291 -2.19 43.10
105. D(H 18,C 5,C 4,H 17) -65.26 -0.000372 5.35 -59.90
106. D(H 18,C 5,C 4,H 16) 50.16 -0.000971 5.63 55.79
107. D(H 18,C 5,C 4,C 3) 173.43 -0.000475 4.60 178.03
108. D(C 6,C 5,C 4,H 17) 59.08 0.000268 4.02 63.10
109. D(C 6,C 5,C 4,H 16) 174.50 -0.000330 4.30 178.80
110. D(C 6,C 5,C 4,C 3) -62.24 0.000165 3.27 -58.96
111. D(C 7,C 6,C 5,H 18) 143.05 0.000158 -3.50 139.55
112. D(C 7,C 6,C 5,C 4) 18.89 -0.000273 -2.57 16.32
113. D(H 20,C 6,C 5,H 19) 21.79 -0.000011 -3.55 18.24
114. D(H 20,C 6,C 5,H 18) -94.17 0.000200 -3.56 -97.73
115. D(H 20,C 6,C 5,C 4) 141.66 -0.000230 -2.63 139.03
116. D(C 7,C 6,C 5,H 19) -100.99 -0.000053 -3.49 -104.47
117. D(C 8,C 7,C 6,H 20) 41.35 -0.000547 1.46 42.81
118. D(C 8,C 7,C 6,C 5) 164.81 -0.000085 1.49 166.30
119. D(C 2,C 7,C 6,H 21) 162.62 0.000164 0.48 163.10
120. D(C 2,C 7,C 6,H 20) -83.52 -0.000778 1.33 -82.19
121. D(C 2,C 7,C 6,C 5) 39.94 -0.000317 1.36 41.29
122. D(C 8,C 7,C 2,H 13) 56.88 0.000166 0.64 57.52
123. D(C 8,C 7,C 2,C 3) 176.34 0.001056 -0.15 176.19
124. D(C 8,C 7,C 2,C 1) -58.67 -0.000065 0.15 -58.52
125. D(C 6,C 7,C 2,H 13) -178.20 -0.000627 1.18 -177.02
126. D(C 6,C 7,C 2,C 3) -58.74 0.000263 0.40 -58.34
127. D(C 8,C 7,C 6,H 21) -72.50 0.000396 0.61 -71.90
128. D(C 6,C 7,C 2,C 1) 66.26 -0.000858 0.69 66.95
129. D(H 23,C 8,C 7,H 22) 36.82 -0.000098 1.59 38.40
130. D(H 23,C 8,C 7,C 6) 154.61 -0.000742 1.98 156.59
131. D(H 23,C 8,C 7,C 2) -80.11 0.000149 1.79 -78.32
132. D(C 9,C 8,C 7,H 22) 159.61 -0.000214 1.70 161.31
133. D(C 9,C 8,C 7,C 6) -82.60 -0.000858 2.09 -80.51
134. D(C 9,C 8,C 7,C 2) 42.68 0.000033 1.89 44.58
135. D(H 25,C 9,C 8,H 23) -69.69 0.000234 -2.68 -72.38
136. D(H 25,C 9,C 8,C 7) 166.73 -0.000015 -2.69 164.04
137. D(C 0,C 9,C 8,H 24) -135.31 0.000183 -2.45 -137.76
138. D(C 0,C 9,C 8,H 23) 110.82 0.000306 -2.51 108.31
139. D(C 0,C 9,C 8,C 7) -12.75 0.000058 -2.52 -15.27
140. D(H 25,C 9,C 0,H 10) -0.57 0.000107 -0.58 -1.15
141. D(H 25,C 9,C 0,C 1) 178.42 0.000087 1.15 179.57
142. D(C 8,C 9,C 0,H 10) 178.90 0.000029 -0.77 178.13
143. D(C 8,C 9,C 0,C 1) -2.11 0.000009 0.97 -1.14
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.370 %)
Internal coordinates : 0.000 s ( 0.389 %)
B/P matrices and projection : 0.001 s (25.916 %)
Hessian update/contruction : 0.000 s ( 5.961 %)
Making the step : 0.003 s (55.516 %)
Converting the step to Cartesian: 0.000 s ( 2.962 %)
Storing new data : 0.000 s ( 0.648 %)
Checking convergence : 0.000 s ( 1.055 %)
Final printing : 0.000 s ( 7.164 %)
Total time : 0.005 s
Time for energy+gradient : 6.525 s
Time for complete geometry iter : 7.365 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 24 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.303091 0.618353 -0.686945
C -0.973819 1.317538 -0.651326
C -0.092964 0.900376 0.546780
C 1.377036 1.381647 0.381318
C 2.368805 0.242451 0.095273
C 1.789555 -0.770304 -0.902418
C 0.478497 -1.406831 -0.391666
C -0.165565 -0.622932 0.776676
C -1.612591 -1.075270 1.034119
C -2.594552 -0.451507 0.079824
H -3.067017 1.000879 -1.386152
H -0.424470 1.149390 -1.606679
H -1.132741 2.419011 -0.608657
H -0.526994 1.382254 1.449994
H 1.705534 1.948314 1.278604
H 1.418233 2.116123 -0.452913
H 3.321260 0.666150 -0.287148
H 2.638013 -0.278490 1.040922
H 2.533906 -1.563534 -1.124406
H 1.610817 -0.250575 -1.869223
H -0.258440 -1.498751 -1.218339
H 0.671159 -2.443069 -0.039614
H 0.426625 -0.837470 1.693373
H -1.916843 -0.845386 2.082321
H -1.675473 -2.184612 0.965619
H -3.594886 -0.913753 0.010155
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.352211 1.168517 -1.298137
1 C 6.0000 0 12.011 -1.840251 2.489785 -1.230827
2 C 6.0000 0 12.011 -0.175676 1.701465 1.033264
3 C 6.0000 0 12.011 2.602222 2.610935 0.720586
4 C 6.0000 0 12.011 4.476393 0.458165 0.180040
5 C 6.0000 0 12.011 3.381769 -1.455664 -1.705323
6 C 6.0000 0 12.011 0.904229 -2.658526 -0.740141
7 C 6.0000 0 12.011 -0.312872 -1.177171 1.467705
8 C 6.0000 0 12.011 -3.047355 -2.031967 1.954202
9 C 6.0000 0 12.011 -4.902992 -0.853225 0.150845
10 H 1.0000 0 1.008 -5.795822 1.891388 -2.619448
11 H 1.0000 0 1.008 -0.802132 2.172033 -3.036183
12 H 1.0000 0 1.008 -2.140570 4.571268 -1.150196
13 H 1.0000 0 1.008 -0.995875 2.612081 2.740091
14 H 1.0000 0 1.008 3.222992 3.681780 2.416211
15 H 1.0000 0 1.008 2.680072 3.998893 -0.855882
16 H 1.0000 0 1.008 6.276273 1.258841 -0.542632
17 H 1.0000 0 1.008 4.985123 -0.526269 1.967058
18 H 1.0000 0 1.008 4.788389 -2.954651 -2.124819
19 H 1.0000 0 1.008 3.044002 -0.473519 -3.532320
20 H 1.0000 0 1.008 -0.488381 -2.832229 -2.302328
21 H 1.0000 0 1.008 1.268307 -4.616731 -0.074860
22 H 1.0000 0 1.008 0.806204 -1.582589 3.200011
23 H 1.0000 0 1.008 -3.622307 -1.597548 3.935016
24 H 1.0000 0 1.008 -3.166186 -4.128318 1.824756
25 H 1.0000 0 1.008 -6.793349 -1.726743 0.019191
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502362019598 0.00000000 0.00000000
C 2 1 0 1.544469468625 113.41010263 0.00000000
C 3 2 1 1.555602521242 111.89270741 166.92075800
C 4 3 2 1.537268788726 113.58903378 251.16366457
C 5 4 3 1.535119112490 111.49287814 41.54878898
C 6 5 4 1.544314684910 112.16745125 300.86378571
C 3 2 1 1.542268157789 110.82815941 41.83506166
C 8 3 2 1.537781251086 111.08700293 301.47133234
C 1 2 3 1.348140584267 123.17015992 347.39483378
H 1 2 3 1.103993346395 117.77522025 168.06461859
H 2 1 3 1.114790677125 110.21193496 123.89655126
H 2 1 3 1.113696570642 109.56851418 238.49393960
H 3 2 1 1.111928527373 106.88508507 285.84936373
H 4 3 2 1.110920524987 110.56847270 127.29919339
H 4 3 2 1.112247175286 108.60719720 12.64633044
H 5 4 3 1.110377646367 109.55474717 164.28936007
H 5 4 3 1.112701588862 110.17529402 279.67931471
H 6 5 4 1.110202821970 110.38523882 177.90566933
H 6 5 4 1.112104874889 108.50149166 62.71360003
H 7 6 5 1.111267194081 110.55149069 139.13798498
H 7 6 5 1.111236873937 109.99550861 255.70651103
H 8 3 2 1.112226746950 106.75702305 184.15255656
H 9 8 3 1.115411644860 110.69380016 281.75231114
H 9 8 3 1.113231368123 109.63177597 167.17144386
H 10 1 2 1.104170937933 119.48524178 179.52210364
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839052771045 0.00000000 0.00000000
C 2 1 0 2.918624317903 113.41010263 0.00000000
C 3 2 1 2.939662738385 111.89270741 166.92075800
C 4 3 2 2.905017004918 113.58903378 251.16366457
C 5 4 3 2.900954705554 111.49287814 41.54878898
C 6 5 4 2.918331819073 112.16745125 300.86378571
C 3 2 1 2.914464443289 110.82815941 41.83506166
C 8 3 2 2.905985418432 111.08700293 301.47133234
C 1 2 3 2.547616494290 123.17015992 347.39483378
H 1 2 3 2.086245078358 117.77522025 168.06461859
H 2 1 3 2.106649076414 110.21193496 123.89655126
H 2 1 3 2.104581514801 109.56851418 238.49393960
H 3 2 1 2.101240397230 106.88508507 285.84936373
H 4 3 2 2.099335548778 110.56847270 127.29919339
H 4 3 2 2.101842554519 108.60719720 12.64633044
H 5 4 3 2.098309656861 109.55474717 164.28936007
H 5 4 3 2.102701271728 110.17529402 279.67931471
H 6 5 4 2.097979286629 110.38523882 177.90566933
H 6 5 4 2.101573645739 108.50149166 62.71360003
H 7 6 5 2.099990658424 110.55149069 139.13798498
H 7 6 5 2.099933361656 109.99550861 255.70651103
H 8 3 2 2.101803950558 106.75702305 184.15255656
H 9 8 3 2.107822535372 110.69380016 281.75231114
H 9 8 3 2.103702409442 109.63177597 167.17144386
H 10 1 2 2.086580677728 119.48524178 179.52210364
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5581
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 14060
la=0 lb=0: 1868 shell pairs
la=1 lb=0: 2106 shell pairs
la=1 lb=1: 620 shell pairs
la=2 lb=0: 592 shell pairs
la=2 lb=1: 341 shell pairs
la=2 lb=2: 54 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.77
MB left = 4085.23
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 559.227108918984 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.394e-04
Time for diagonalization ... 0.006 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.014 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 ... 110251
Total number of batches ... 1737
Average number of points per batch ... 63
Average number of grid points per atom ... 4240
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: 29.4 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: 13.8 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 -389.8658774139943262 0.00e+00 5.62e-04 4.22e-03 1.22e-02 0.700 0.3
2 -389.8664698127236079 -5.92e-04 5.12e-04 3.88e-03 9.47e-03 0.700 0.3
***Turning on AO-DIIS***
3 -389.8669276774107857 -4.58e-04 3.98e-04 2.95e-03 6.88e-03 0.700 0.3
4 -389.8672531710277553 -3.25e-04 9.81e-04 7.11e-03 4.89e-03 0.000 0.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8680162531495625 -7.63e-04 3.95e-05 1.75e-04 1.14e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8680168073497043 -5.54e-07 3.48e-05 1.62e-04 6.57e-05 0.3
7 -389.8680169340257180 -1.27e-07 1.38e-05 1.25e-04 1.87e-05 0.2
8 -389.8680169416174977 -7.59e-09 9.71e-06 5.39e-05 2.51e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86801696477949 Eh -10608.84809 eV
Components:
Nuclear Repulsion : 559.22710891898441 Eh 15217.34327 eV
Electronic Energy : -949.09512588376390 Eh -25826.19135 eV
One Electron Energy: -1634.19918268278798 Eh -44468.82051 eV
Two Electron Energy: 685.10405679902408 Eh 18642.62916 eV
Virial components:
Potential Energy : -774.84187078343780 Eh -21084.51922 eV
Kinetic Energy : 384.97385381865831 Eh 10475.67114 eV
Virial Ratio : 2.01271297543346
DFT components:
N(Alpha) : 38.000111883944 electrons
N(Beta) : 38.000111883944 electrons
N(Total) : 76.000223767888 electrons
E(X) : -57.070034938528 Eh
E(C) : -2.517753296858 Eh
E(XC) : -59.587788235386 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.5918e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.3945e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.7068e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1352e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.5146e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.8323e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 16.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028570672
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.896587637066
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000568795 0.000230755 -0.000254239
2 C : -0.000282805 0.000506717 -0.000257416
3 C : -0.000007161 0.000331482 0.000192226
4 C : 0.000385669 0.000460670 0.000144054
5 C : 0.000577004 0.000053388 0.000045172
6 C : 0.000477352 -0.000280656 -0.000314321
7 C : 0.000210937 -0.000565074 -0.000163824
8 C : -0.000043338 -0.000235309 0.000281437
9 C : -0.000356658 -0.000346549 0.000349019
10 C : -0.000598423 -0.000125867 0.000018757
11 H : -0.000116870 0.000046908 -0.000077688
12 H : -0.000085527 0.000130263 -0.000120427
13 H : -0.000074458 0.000154046 -0.000057519
14 H : -0.000013174 0.000122351 0.000100225
15 H : 0.000100716 0.000124895 0.000079231
16 H : 0.000092828 0.000134107 0.000006402
17 H : 0.000133928 0.000027808 -0.000009994
18 H : 0.000147035 0.000007792 0.000027417
19 H : 0.000099526 -0.000078401 -0.000070443
20 H : 0.000132912 -0.000066196 -0.000119390
21 H : 0.000040062 -0.000153258 -0.000087641
22 H : 0.000055919 -0.000176496 -0.000028786
23 H : 0.000011680 -0.000079792 0.000128389
24 H : -0.000095070 -0.000071818 0.000125461
25 H : -0.000084902 -0.000113262 0.000071116
26 H : -0.000138388 -0.000038503 -0.000007219
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 ... 0.0019567916
RMS gradient ... 0.0002215630
MAX gradient ... 0.0005984233
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000720404 0.000881669 0.001085892
2 C : -0.000692784 -0.000959745 -0.002880330
3 C : 0.000685248 -0.000998760 0.001539692
4 C : 0.000065281 -0.002565260 -0.000718844
5 C : -0.000704511 0.000965371 -0.000053894
6 C : -0.001979130 -0.001174772 0.001431695
7 C : 0.002552993 0.000617280 -0.002570705
8 C : -0.001889765 0.001471308 -0.001234262
9 C : -0.000433973 0.000708067 -0.000509245
10 C : 0.000708893 0.001174579 0.000175238
11 H : -0.000310101 -0.000687824 -0.000268482
12 H : 0.000539223 0.000658626 0.000817000
13 H : -0.000278354 0.000089037 0.001256787
14 H : 0.000313855 -0.000129220 0.000297294
15 H : 0.000117043 0.001237776 -0.000190484
16 H : -0.000109400 0.000341534 0.000319925
17 H : 0.000113040 0.000429702 0.000352703
18 H : 0.000928267 0.000236516 0.000263934
19 H : -0.000350080 -0.000884082 0.000129950
20 H : 0.000044829 -0.000404697 -0.000250105
21 H : -0.000677319 -0.000103341 -0.000014638
22 H : 0.000687153 -0.000119669 0.000329481
23 H : 0.000356416 0.000639031 0.000232352
24 H : -0.000467438 -0.000844118 0.000152668
25 H : 0.000107921 0.000041557 0.000283435
26 H : -0.000047710 -0.000620566 0.000022943
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002059765 0.0002609714 0.0001424658
Norm of the Cartesian gradient ... 0.0081720364
RMS gradient ... 0.0009253009
MAX gradient ... 0.0028803303
-------
TIMINGS
-------
Total SCF gradient time .... 1.489 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.109 sec ( 7.3%)
RI-J Coulomb gradient .... 0.321 sec ( 21.6%)
XC gradient .... 1.021 sec ( 68.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.896587637 Eh
Current gradient norm .... 0.008172036 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 .... 0.918802406
Lowest eigenvalues of augmented Hessian:
-0.000774774 0.001531312 0.003195538 0.008867694 0.012929514
Length of the computed step .... 0.429600309
The final length of the internal step .... 0.429600309
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0359249826
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0807134113 RMS(Int)= 0.0353563713
Iter 5: RMS(Cart)= 0.0000000880 RMS(Int)= 0.0000000583
done
Storing new coordinates .... done
The predicted energy change is .... -0.000458882
Previously predicted energy change .... -0.000313656
Actually observed energy change .... -0.000041677
Ratio of predicted to observed change .... 0.132876136
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000416774 0.0000050000 NO
RMS gradient 0.0004856627 0.0001000000 NO
MAX gradient 0.0026901107 0.0003000000 NO
RMS step 0.0359249826 0.0020000000 NO
MAX step 0.0965333791 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0029 Max(Angles) 1.14
Max(Dihed) 5.53 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) 1.5024 -0.000527 0.0001 1.5024
2. B(C 2,C 1) 1.5445 0.000284 -0.0017 1.5427
3. B(C 3,C 2) 1.5556 -0.000154 0.0003 1.5559
4. B(C 4,C 3) 1.5373 -0.000461 0.0025 1.5398
5. B(C 5,C 4) 1.5351 0.001259 -0.0029 1.5323
6. B(C 6,C 5) 1.5443 -0.002690 0.0009 1.5452
7. B(C 7,C 2) 1.5423 -0.001429 0.0025 1.5448
8. B(C 7,C 6) 1.5474 0.001112 0.0020 1.5494
9. B(C 8,C 7) 1.5378 0.000034 0.0001 1.5379
10. B(C 9,C 8) 1.5047 -0.000639 0.0013 1.5060
11. B(C 9,C 0) 1.3481 -0.000334 -0.0005 1.3476
12. B(H 10,C 0) 1.1040 0.000147 -0.0001 1.1039
13. B(H 11,C 1) 1.1148 -0.000534 -0.0000 1.1148
14. B(H 12,C 1) 1.1137 0.000177 0.0001 1.1138
15. B(H 13,C 2) 1.1119 0.000064 -0.0000 1.1119
16. B(H 14,C 3) 1.1109 0.000514 -0.0007 1.1102
17. B(H 15,C 3) 1.1122 -0.000022 0.0001 1.1124
18. B(H 16,C 4) 1.1104 0.000138 -0.0003 1.1101
19. B(H 17,C 4) 1.1127 0.000341 -0.0004 1.1123
20. B(H 18,C 5) 1.1102 0.000371 -0.0003 1.1099
21. B(H 19,C 5) 1.1121 0.000020 0.0000 1.1121
22. B(H 20,C 6) 1.1113 0.000470 -0.0013 1.1100
23. B(H 21,C 6) 1.1112 0.000334 -0.0004 1.1108
24. B(H 22,C 7) 1.1122 0.000257 -0.0002 1.1121
25. B(H 23,C 8) 1.1154 0.000094 -0.0004 1.1150
26. B(H 24,C 8) 1.1132 -0.000064 0.0002 1.1134
27. B(H 25,C 9) 1.1042 0.000302 -0.0005 1.1037
28. A(C 1,C 0,H 10) 117.78 0.000627 -0.23 117.55
29. A(C 9,C 0,H 10) 119.05 -0.000622 0.19 119.24
30. A(C 1,C 0,C 9) 123.17 -0.000010 0.05 123.22
31. A(H 11,C 1,H 12) 104.62 0.000456 -0.37 104.25
32. A(C 2,C 1,H 12) 108.59 -0.000702 0.41 109.00
33. A(C 2,C 1,H 11) 110.06 -0.000528 0.32 110.38
34. A(C 0,C 1,H 11) 110.21 0.001002 -0.22 109.99
35. A(C 0,C 1,C 2) 113.41 -0.000404 -0.28 113.13
36. A(C 0,C 1,H 12) 109.57 0.000222 0.12 109.69
37. A(C 7,C 2,H 13) 106.77 0.000167 -0.05 106.73
38. A(C 1,C 2,H 13) 106.89 0.000095 0.05 106.94
39. A(C 3,C 2,H 13) 108.73 -0.000004 -0.14 108.60
40. A(C 1,C 2,C 7) 110.83 0.000249 -0.67 110.16
41. A(C 1,C 2,C 3) 111.89 -0.000607 0.59 112.48
42. A(C 3,C 2,C 7) 111.46 0.000131 0.21 111.67
43. A(H 14,C 3,H 15) 104.95 -0.000469 0.17 105.12
44. A(C 4,C 3,H 15) 109.02 0.000499 -0.04 108.98
45. A(C 2,C 3,H 14) 110.57 0.000285 -0.35 110.22
46. A(C 2,C 3,C 4) 113.59 -0.000057 0.66 114.25
47. A(C 4,C 3,H 14) 109.73 -0.000019 -0.23 109.49
48. A(C 2,C 3,H 15) 108.61 -0.000270 -0.22 108.39
49. A(C 5,C 4,H 16) 110.58 0.000376 -0.19 110.39
50. A(C 3,C 4,H 16) 109.55 -0.000159 -0.20 109.36
51. A(C 3,C 4,C 5) 111.49 0.000061 0.33 111.82
52. A(H 16,C 4,H 17) 105.30 -0.000666 0.28 105.58
53. A(C 5,C 4,H 17) 109.56 0.000727 -0.25 109.31
54. A(C 3,C 4,H 17) 110.18 -0.000378 -0.03 110.14
55. A(C 4,C 5,C 6) 112.17 0.000567 0.44 112.61
56. A(H 18,C 5,H 19) 105.54 -0.000201 0.06 105.60
57. A(C 6,C 5,H 19) 110.10 -0.000229 0.16 110.27
58. A(C 4,C 5,H 19) 108.50 -0.000034 -0.48 108.02
59. A(C 6,C 5,H 18) 109.93 -0.000468 -0.11 109.82
60. A(C 4,C 5,H 18) 110.39 0.000321 -0.12 110.27
61. A(H 20,C 6,H 21) 105.87 0.000236 0.20 106.07
62. A(C 5,C 6,H 21) 110.00 -0.000289 -0.36 109.63
63. A(C 7,C 6,H 20) 109.12 -0.000149 -0.18 108.94
64. A(C 5,C 6,H 20) 110.55 0.000496 -0.73 109.82
65. A(C 7,C 6,H 21) 107.78 -0.000060 -0.10 107.68
66. A(C 5,C 6,C 7) 113.22 -0.000218 1.14 114.36
67. A(C 8,C 7,H 22) 107.84 0.000441 0.08 107.92
68. A(C 6,C 7,H 22) 107.64 -0.000200 0.15 107.79
69. A(C 2,C 7,H 22) 106.76 -0.000705 0.35 107.11
70. A(C 6,C 7,C 8) 111.66 -0.000260 -0.34 111.32
71. A(C 2,C 7,C 8) 111.09 0.000155 -0.44 110.65
72. A(C 2,C 7,C 6) 111.61 0.000535 0.27 111.88
73. A(H 23,C 8,H 24) 104.35 -0.000368 0.23 104.58
74. A(C 7,C 8,C 9) 112.70 -0.000485 -0.08 112.63
75. A(C 9,C 8,H 24) 109.71 0.000334 -0.02 109.69
76. A(C 7,C 8,H 24) 109.63 -0.000101 0.07 109.70
77. A(C 9,C 8,H 23) 109.42 -0.000161 0.02 109.44
78. A(C 7,C 8,H 23) 110.69 0.000795 -0.19 110.50
79. A(C 0,C 9,C 8) 123.27 0.000425 -0.19 123.08
80. A(C 8,C 9,H 25) 117.24 -0.000649 0.24 117.48
81. A(C 0,C 9,H 25) 119.49 0.000223 -0.04 119.44
82. D(C 2,C 1,C 0,H 10) 168.06 0.000499 -1.83 166.23
83. D(H 11,C 1,C 0,H 10) -68.04 0.000279 -1.76 -69.79
84. D(H 11,C 1,C 0,C 9) 111.29 -0.000263 -1.61 109.68
85. D(C 2,C 1,C 0,C 9) -12.61 -0.000043 -1.68 -14.29
86. D(H 12,C 1,C 0,C 9) -134.11 0.000973 -2.09 -136.20
87. D(C 7,C 2,C 1,H 12) 163.89 -0.000483 2.87 166.76
88. D(C 3,C 2,C 1,C 0) 166.92 -0.000083 2.85 169.77
89. D(C 3,C 2,C 1,H 11) 42.94 -0.000698 3.06 46.00
90. D(C 7,C 2,C 1,H 11) -82.14 -0.000605 2.83 -79.31
91. D(C 3,C 2,C 1,H 12) -71.03 -0.000575 3.10 -67.92
92. D(C 7,C 2,C 1,C 0) 41.84 0.000009 2.61 44.45
93. D(H 14,C 3,C 2,C 1) 127.30 -0.000606 5.53 132.83
94. D(C 4,C 3,C 2,C 7) 15.90 -0.000483 5.11 21.01
95. D(C 4,C 3,C 2,C 1) -108.84 -0.000452 5.41 -103.43
96. D(C 4,C 3,C 2,H 13) 133.33 -0.000205 5.12 138.45
97. D(H 14,C 3,C 2,H 13) 9.47 -0.000359 5.24 14.71
98. D(H 14,C 3,C 2,C 7) -107.97 -0.000637 5.24 -102.73
99. D(H 16,C 4,C 3,H 14) -71.39 0.000340 -2.50 -73.89
100. D(C 5,C 4,C 3,H 15) -79.70 -0.000362 -2.32 -82.02
101. D(H 16,C 4,C 3,C 2) 164.29 0.000022 -2.30 161.99
102. D(C 5,C 4,C 3,H 14) 165.87 -0.000067 -2.36 163.51
103. D(C 5,C 4,C 3,C 2) 41.55 -0.000385 -2.16 39.39
104. D(H 16,C 4,C 3,H 15) 43.04 0.000046 -2.46 40.58
105. D(H 18,C 5,C 4,H 17) -59.87 0.000568 -3.51 -63.38
106. D(H 18,C 5,C 4,H 16) 55.76 0.000403 -3.42 52.33
107. D(H 18,C 5,C 4,C 3) 177.91 0.000505 -3.57 174.34
108. D(C 6,C 5,C 4,H 17) 63.09 0.000598 -3.38 59.71
109. D(C 6,C 5,C 4,H 16) 178.71 0.000433 -3.30 175.42
110. D(C 6,C 5,C 4,C 3) -59.14 0.000535 -3.44 -62.58
111. D(C 7,C 6,C 5,H 18) 139.57 0.000242 5.33 144.90
112. D(C 7,C 6,C 5,C 4) 16.35 -0.000229 5.20 21.55
113. D(H 20,C 6,C 5,H 19) 18.21 -0.000386 5.49 23.69
114. D(H 20,C 6,C 5,H 18) -97.65 0.000264 5.38 -92.27
115. D(H 20,C 6,C 5,C 4) 139.14 -0.000208 5.25 144.39
116. D(C 7,C 6,C 5,H 19) -104.58 -0.000407 5.44 -99.14
117. D(C 8,C 7,C 6,H 20) 42.76 -0.000101 -2.68 40.08
118. D(C 8,C 7,C 6,C 5) 166.34 0.000277 -2.97 163.37
119. D(C 2,C 7,C 6,H 21) 163.23 -0.000684 -2.14 161.09
120. D(C 2,C 7,C 6,H 20) -82.24 -0.000514 -2.06 -84.30
121. D(C 2,C 7,C 6,C 5) 41.33 -0.000136 -2.34 38.99
122. D(C 8,C 7,C 2,H 13) 57.53 0.000135 -2.52 55.01
123. D(C 8,C 7,C 2,C 3) 176.14 0.000305 -2.57 173.57
124. D(C 8,C 7,C 2,C 1) -58.53 -0.000203 -2.14 -60.67
125. D(C 6,C 7,C 2,H 13) -177.15 0.000313 -3.13 -180.28
126. D(C 6,C 7,C 2,C 3) -58.53 0.000483 -3.18 -61.71
127. D(C 8,C 7,C 6,H 21) -71.77 -0.000271 -2.77 -74.54
128. D(C 6,C 7,C 2,C 1) 66.79 -0.000025 -2.75 64.04
129. D(H 23,C 8,C 7,H 22) 38.41 -0.000388 1.11 39.52
130. D(H 23,C 8,C 7,C 6) 156.46 -0.000508 1.14 157.60
131. D(H 23,C 8,C 7,C 2) -78.25 0.000115 0.85 -77.39
132. D(C 9,C 8,C 7,H 22) 161.33 -0.000356 0.92 162.25
133. D(C 9,C 8,C 7,C 6) -80.62 -0.000476 0.96 -79.67
134. D(C 9,C 8,C 7,C 2) 44.67 0.000147 0.67 45.34
135. D(H 25,C 9,C 8,H 23) -72.38 0.000223 0.63 -71.75
136. D(H 25,C 9,C 8,C 7) 163.99 -0.000346 0.93 164.92
137. D(C 0,C 9,C 8,H 24) -137.79 -0.000018 0.42 -137.37
138. D(C 0,C 9,C 8,H 23) 108.29 0.000328 0.14 108.43
139. D(C 0,C 9,C 8,C 7) -15.33 -0.000241 0.43 -14.90
140. D(H 25,C 9,C 0,H 10) -1.16 -0.000019 -0.26 -1.41
141. D(H 25,C 9,C 0,C 1) 179.52 0.000522 -0.42 179.11
142. D(C 8,C 9,C 0,H 10) 178.16 -0.000132 0.24 178.40
143. D(C 8,C 9,C 0,C 1) -1.17 0.000409 0.08 -1.09
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.557 %)
Internal coordinates : 0.000 s ( 0.597 %)
B/P matrices and projection : 0.002 s (38.214 %)
Hessian update/contruction : 0.000 s ( 8.594 %)
Making the step : 0.001 s (29.123 %)
Converting the step to Cartesian: 0.000 s ( 3.302 %)
Storing new data : 0.000 s ( 0.557 %)
Checking convergence : 0.000 s ( 0.855 %)
Final printing : 0.001 s (18.162 %)
Total time : 0.005 s
Time for energy+gradient : 7.214 s
Time for complete geometry iter : 7.867 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 25 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.278599 0.595838 -0.710032
C -0.937197 1.273497 -0.691737
C -0.093346 0.898074 0.542610
C 1.382509 1.379054 0.434706
C 2.360888 0.239119 0.089439
C 1.745234 -0.721340 -0.934853
C 0.476451 -1.406113 -0.378810
C -0.164366 -0.621384 0.791821
C -1.613292 -1.062458 1.056875
C -2.588296 -0.450103 0.084119
H -3.033626 0.976487 -1.419739
H -0.381844 1.042570 -1.630339
H -1.070194 2.379013 -0.717458
H -0.568495 1.392463 1.417898
H 1.703020 1.879114 1.372631
H 1.445683 2.165064 -0.349853
H 3.312734 0.663489 -0.292899
H 2.633664 -0.326050 1.007784
H 2.486013 -1.484165 -1.252901
H 1.501573 -0.142067 -1.852419
H -0.270824 -1.540058 -1.188600
H 0.718580 -2.427327 -0.014977
H 0.430843 -0.832751 1.707107
H -1.915264 -0.804471 2.098791
H -1.684050 -2.172714 1.011700
H -3.597800 -0.892782 0.028628
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.305927 1.125971 -1.341767
1 C 6.0000 0 12.011 -1.771046 2.406561 -1.307194
2 C 6.0000 0 12.011 -0.176398 1.697114 1.025384
3 C 6.0000 0 12.011 2.612563 2.606035 0.821474
4 C 6.0000 0 12.011 4.461431 0.451870 0.169014
5 C 6.0000 0 12.011 3.298014 -1.363134 -1.766617
6 C 6.0000 0 12.011 0.900362 -2.657168 -0.715848
7 C 6.0000 0 12.011 -0.310606 -1.174246 1.496325
8 C 6.0000 0 12.011 -3.048680 -2.007755 1.997204
9 C 6.0000 0 12.011 -4.891171 -0.850571 0.158962
10 H 1.0000 0 1.008 -5.732723 1.845294 -2.682917
11 H 1.0000 0 1.008 -0.721581 1.970172 -3.080895
12 H 1.0000 0 1.008 -2.022374 4.495682 -1.355799
13 H 1.0000 0 1.008 -1.074301 2.631374 2.679439
14 H 1.0000 0 1.008 3.218242 3.551011 2.593896
15 H 1.0000 0 1.008 2.731946 4.091378 -0.661127
16 H 1.0000 0 1.008 6.260159 1.253812 -0.553500
17 H 1.0000 0 1.008 4.976904 -0.616146 1.904437
18 H 1.0000 0 1.008 4.697885 -2.804665 -2.367639
19 H 1.0000 0 1.008 2.837562 -0.268467 -3.500565
20 H 1.0000 0 1.008 -0.511783 -2.910289 -2.246129
21 H 1.0000 0 1.008 1.357919 -4.586983 -0.028302
22 H 1.0000 0 1.008 0.814175 -1.573672 3.225965
23 H 1.0000 0 1.008 -3.619324 -1.520229 3.966140
24 H 1.0000 0 1.008 -3.182394 -4.105835 1.911836
25 H 1.0000 0 1.008 -6.798856 -1.687113 0.054100
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502968630923 0.00000000 0.00000000
C 2 1 0 1.541635603109 112.85988685 0.00000000
C 3 2 1 1.555998376083 112.85375180 169.23645840
C 4 3 2 1.541391212266 112.89063372 256.57361192
C 5 4 3 1.533194446855 110.98072301 39.10833598
C 6 5 4 1.545285726706 111.52480918 297.82366205
C 3 2 1 1.541396478629 110.13837320 44.47008651
C 8 3 2 1.537591322285 110.73624227 299.30990372
C 1 2 3 1.349288931460 123.17523004 345.58068251
H 1 2 3 1.103922069250 117.56675220 166.21402703
H 2 1 3 1.114772677407 109.93616387 123.92607472
H 2 1 3 1.113783553687 109.91821190 238.09157316
H 3 2 1 1.111898594663 106.74438686 288.72409947
H 4 3 2 1.110175932417 110.76162675 132.95074838
H 4 3 2 1.112355847531 108.73580047 17.89179477
H 5 4 3 1.110082009638 109.79702783 161.83538664
H 5 4 3 1.112287213698 110.27329092 277.74708935
H 6 5 4 1.109869740717 110.73175694 174.61971990
H 6 5 4 1.112139816470 108.23281966 59.39546954
H 7 6 5 1.110009286642 110.10356843 144.05074417
H 7 6 5 1.110801030015 110.26019606 260.60132848
H 8 3 2 1.112069150042 107.20374741 181.79780420
H 9 8 3 1.115048814682 110.48146432 282.41891807
H 9 8 3 1.113425234688 109.81203247 167.59540952
H 10 1 2 1.103694372928 119.42357974 179.21682995
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.840199100320 0.00000000 0.00000000
C 2 1 0 2.913269088178 112.85988685 0.00000000
C 3 2 1 2.940410795623 112.85375180 169.23645840
C 4 3 2 2.912807256416 112.89063372 256.57361192
C 5 4 3 2.897317614606 110.98072301 39.10833598
C 6 5 4 2.920166822133 111.52480918 297.82366205
C 3 2 1 2.912817208399 110.13837320 44.47008651
C 8 3 2 2.905626505012 110.73624227 299.30990372
C 1 2 3 2.549786555990 123.17523004 345.58068251
H 1 2 3 2.086110384074 117.56675220 166.21402703
H 2 1 3 2.106615061877 109.93616387 123.92607472
H 2 1 3 2.104745888933 109.91821190 238.09157316
H 3 2 1 2.101183832604 106.74438686 288.72409947
H 4 3 2 2.097928472739 110.76162675 132.95074838
H 4 3 2 2.102047915299 108.73580047 17.89179477
H 5 4 3 2.097750984409 109.79702783 161.83538664
H 5 4 3 2.101918216151 110.27329092 277.74708935
H 6 5 4 2.097349854281 110.73175694 174.61971990
H 6 5 4 2.101639675757 108.23281966 59.39546954
H 7 6 5 2.097613557862 110.10356843 144.05074417
H 7 6 5 2.099109736006 110.26019606 260.60132848
H 8 3 2 2.101506135561 107.20374741 181.79780420
H 9 8 3 2.107136885703 110.48146432 282.41891807
H 9 8 3 2.104068764156 109.81203247 167.59540952
H 10 1 2 2.085680100383 119.42357974 179.21682995
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5589
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 14077
la=0 lb=0: 1869 shell pairs
la=1 lb=0: 2107 shell pairs
la=1 lb=1: 622 shell pairs
la=2 lb=0: 595 shell pairs
la=2 lb=1: 342 shell pairs
la=2 lb=2: 54 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.78
MB left = 4085.22
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.593313683341 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.363e-04
Time for diagonalization ... 0.006 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.003 sec
Total time needed ... 0.010 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110191
Total number of batches ... 1737
Average number of points per batch ... 63
Average number of grid points per atom ... 4238
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.4 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: 13.8 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 -389.8621975057498048 0.00e+00 9.05e-04 7.26e-03 2.13e-02 0.700 0.3
2 -389.8638661371381886 -1.67e-03 8.20e-04 6.62e-03 1.65e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.8651461469930837 -1.28e-03 6.37e-04 5.01e-03 1.20e-02 0.700 0.2
4 -389.8660531267859142 -9.07e-04 1.57e-03 1.21e-02 8.54e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.8681742438714082 -2.12e-03 5.52e-05 3.01e-04 1.48e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.8681750129084094 -7.69e-07 4.03e-05 2.03e-04 4.67e-05 0.2
7 -389.8681751574620193 -1.45e-07 1.36e-05 7.97e-05 1.47e-05 0.2
8 -389.8681751543190330 3.14e-09 8.86e-06 4.30e-05 1.37e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86817517965414 Eh -10608.85239 eV
Components:
Nuclear Repulsion : 560.59331368334108 Eh 15254.51959 eV
Electronic Energy : -950.46148886299522 Eh -25863.37198 eV
One Electron Energy: -1636.92402744197352 Eh -44542.96731 eV
Two Electron Energy: 686.46253857897830 Eh 18679.59533 eV
Virial components:
Potential Energy : -774.83643612342280 Eh -21084.37134 eV
Kinetic Energy : 384.96826094376866 Eh 10475.51895 eV
Virial Ratio : 2.01272809925648
DFT components:
N(Alpha) : 38.000078341655 electrons
N(Beta) : 38.000078341655 electrons
N(Total) : 76.000156683310 electrons
E(X) : -57.069596897353 Eh
E(C) : -2.518418233440 Eh
E(XC) : -59.588015130793 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.1430e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.3038e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.8600e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4822e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3698e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.0929e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 16.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028743366
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.896918546153
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000573182 0.000228961 -0.000260928
2 C : -0.000276679 0.000490666 -0.000275231
3 C : -0.000006933 0.000327889 0.000189328
4 C : 0.000388267 0.000458267 0.000162961
5 C : 0.000579535 0.000050088 0.000044319
6 C : 0.000473742 -0.000266154 -0.000329109
7 C : 0.000212304 -0.000561146 -0.000159671
8 C : -0.000042401 -0.000232747 0.000284697
9 C : -0.000361739 -0.000340306 0.000358519
10 C : -0.000602272 -0.000122905 0.000022441
11 H : -0.000118425 0.000047210 -0.000079854
12 H : -0.000082376 0.000120846 -0.000122206
13 H : -0.000076291 0.000157870 -0.000064039
14 H : -0.000016431 0.000122008 0.000097235
15 H : 0.000100468 0.000123829 0.000084962
16 H : 0.000092973 0.000135339 0.000013470
17 H : 0.000136630 0.000027659 -0.000010241
18 H : 0.000147024 0.000005744 0.000025612
19 H : 0.000101340 -0.000078628 -0.000076432
20 H : 0.000136235 -0.000061835 -0.000119722
21 H : 0.000038899 -0.000154064 -0.000084301
22 H : 0.000058641 -0.000178679 -0.000026977
23 H : 0.000012348 -0.000079530 0.000130155
24 H : -0.000095982 -0.000069766 0.000126949
25 H : -0.000086024 -0.000112960 0.000074362
26 H : -0.000139673 -0.000037655 -0.000006301
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 ... 0.0019597247
RMS gradient ... 0.0002218951
MAX gradient ... 0.0006022718
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000959366 0.001080623 0.000753845
2 C : -0.000573197 -0.002262076 -0.001642339
3 C : -0.000846427 -0.001079246 -0.000059962
4 C : 0.000681417 -0.000493798 0.000909652
5 C : -0.000399570 -0.000782247 0.000384974
6 C : -0.001638520 -0.000041750 0.000506957
7 C : 0.001071821 -0.000021381 -0.001545817
8 C : -0.000940331 0.001634163 -0.000947813
9 C : 0.000009789 0.000702163 0.000876701
10 C : -0.000317260 -0.000032198 -0.000235800
11 H : -0.000024021 -0.000295237 -0.000306160
12 H : 0.000207196 0.000470241 0.000285088
13 H : 0.000325403 0.000302749 0.000356449
14 H : 0.000007139 -0.000570914 0.000189614
15 H : 0.000436664 0.001141405 -0.000574659
16 H : -0.000033032 0.000267138 0.000208878
17 H : 0.000015414 0.000130212 0.000130298
18 H : 0.000409431 0.000018688 0.000050852
19 H : -0.000147357 -0.000232430 -0.000231738
20 H : 0.000069877 0.000306669 0.000020507
21 H : 0.000265385 0.000138119 0.000111132
22 H : 0.000060823 0.000110956 0.000300939
23 H : 0.000460664 0.000295670 0.000067718
24 H : -0.000184821 -0.000594292 0.000090979
25 H : 0.000122078 -0.000026111 0.000232808
26 H : 0.000002069 -0.000167117 0.000066897
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0006659071 0.0001098950 0.0002285261
Norm of the Cartesian gradient ... 0.0056648896
RMS gradient ... 0.0006414224
MAX gradient ... 0.0022620757
-------
TIMINGS
-------
Total SCF gradient time .... 1.343 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.075 sec ( 5.6%)
RI-J Coulomb gradient .... 0.269 sec ( 20.0%)
XC gradient .... 0.959 sec ( 71.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.896918546 Eh
Current gradient norm .... 0.005664890 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 .... 0.989117404
Lowest eigenvalues of augmented Hessian:
-0.000164280 0.002053144 0.002973260 0.008661623 0.014175265
Length of the computed step .... 0.148747138
The final length of the internal step .... 0.148747138
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0124388606
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0304963955 RMS(Int)= 0.0123770421
done
Storing new coordinates .... done
The predicted energy change is .... -0.000083958
Previously predicted energy change .... -0.000458882
Actually observed energy change .... -0.000330909
Ratio of predicted to observed change .... 0.721120131
New trust radius .... 0.466666667
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003309091 0.0000050000 NO
RMS gradient 0.0003611095 0.0001000000 NO
MAX gradient 0.0016429620 0.0003000000 NO
RMS step 0.0124388606 0.0020000000 NO
MAX step 0.0328855088 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0032 Max(Angles) 0.39
Max(Dihed) 1.88 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5030 -0.000815 0.0010 1.5040
2. B(C 2,C 1) 1.5416 -0.000118 -0.0001 1.5415
3. B(C 3,C 2) 1.5560 0.000894 0.0000 1.5560
4. B(C 4,C 3) 1.5414 -0.000097 -0.0002 1.5412
5. B(C 5,C 4) 1.5332 0.000131 -0.0004 1.5328
6. B(C 6,C 5) 1.5453 -0.001550 0.0032 1.5485
7. B(C 7,C 2) 1.5414 -0.001643 0.0017 1.5431
8. B(C 7,C 6) 1.5482 0.000448 -0.0021 1.5461
9. B(C 8,C 7) 1.5376 0.000117 0.0008 1.5384
10. B(C 9,C 8) 1.5073 0.000047 -0.0002 1.5071
11. B(C 9,C 0) 1.3493 0.000182 0.0001 1.3494
12. B(H 10,C 0) 1.1039 0.000111 -0.0002 1.1037
13. B(H 11,C 1) 1.1148 -0.000239 0.0008 1.1155
14. B(H 12,C 1) 1.1138 0.000257 -0.0007 1.1131
15. B(H 13,C 2) 1.1119 -0.000106 0.0001 1.1120
16. B(H 14,C 3) 1.1102 0.000159 -0.0003 1.1098
17. B(H 15,C 3) 1.1124 0.000032 -0.0002 1.1121
18. B(H 16,C 4) 1.1101 0.000017 -0.0000 1.1101
19. B(H 17,C 4) 1.1123 0.000136 -0.0001 1.1121
20. B(H 18,C 5) 1.1099 0.000126 -0.0003 1.1096
21. B(H 19,C 5) 1.1121 0.000131 -0.0001 1.1120
22. B(H 20,C 6) 1.1100 -0.000271 0.0005 1.1105
23. B(H 21,C 6) 1.1108 0.000006 -0.0001 1.1107
24. B(H 22,C 7) 1.1121 0.000244 -0.0005 1.1116
25. B(H 23,C 8) 1.1150 -0.000008 0.0000 1.1151
26. B(H 24,C 8) 1.1134 0.000013 0.0000 1.1135
27. B(H 25,C 9) 1.1037 0.000061 0.0000 1.1037
28. A(C 1,C 0,H 10) 117.57 0.000038 0.14 117.70
29. A(C 9,C 0,H 10) 119.26 -0.000202 0.05 119.31
30. A(C 1,C 0,C 9) 123.18 0.000160 -0.19 122.98
31. A(H 11,C 1,H 12) 104.22 0.000039 0.10 104.33
32. A(C 2,C 1,H 12) 109.00 -0.000597 0.29 109.29
33. A(C 2,C 1,H 11) 110.55 -0.000205 -0.17 110.38
34. A(C 0,C 1,H 11) 109.94 0.000606 -0.28 109.65
35. A(C 0,C 1,C 2) 112.86 0.000002 -0.07 112.79
36. A(C 0,C 1,H 12) 109.92 0.000148 0.14 110.05
37. A(C 7,C 2,H 13) 106.94 -0.000451 0.18 107.12
38. A(C 1,C 2,H 13) 106.74 0.000507 -0.21 106.53
39. A(C 3,C 2,H 13) 108.81 -0.000012 -0.01 108.80
40. A(C 1,C 2,C 7) 110.14 -0.000282 0.09 110.23
41. A(C 1,C 2,C 3) 112.85 -0.000173 -0.13 112.73
42. A(C 3,C 2,C 7) 111.08 0.000400 0.06 111.14
43. A(H 14,C 3,H 15) 105.14 -0.000636 0.39 105.53
44. A(C 4,C 3,H 15) 109.18 0.000264 0.03 109.21
45. A(C 2,C 3,H 14) 110.76 0.000661 -0.20 110.56
46. A(C 2,C 3,C 4) 112.89 -0.000556 -0.15 112.74
47. A(C 4,C 3,H 14) 109.82 0.000271 -0.23 109.59
48. A(C 2,C 3,H 15) 108.74 -0.000016 0.20 108.94
49. A(C 5,C 4,H 16) 110.71 0.000129 -0.00 110.71
50. A(C 3,C 4,H 16) 109.80 -0.000170 0.21 110.01
51. A(C 3,C 4,C 5) 110.98 -0.000428 0.03 111.02
52. A(H 16,C 4,H 17) 105.57 -0.000269 0.03 105.59
53. A(C 5,C 4,H 17) 109.38 0.000410 -0.09 109.29
54. A(C 3,C 4,H 17) 110.27 0.000347 -0.17 110.10
55. A(C 4,C 5,C 6) 111.52 0.000451 -0.20 111.32
56. A(H 18,C 5,H 19) 105.53 -0.000032 -0.01 105.53
57. A(C 6,C 5,H 19) 110.35 0.000185 -0.09 110.26
58. A(C 4,C 5,H 19) 108.23 -0.000227 0.09 108.32
59. A(C 6,C 5,H 18) 110.28 -0.000353 0.26 110.54
60. A(C 4,C 5,H 18) 110.73 -0.000048 -0.05 110.68
61. A(H 20,C 6,H 21) 105.95 0.000410 -0.19 105.76
62. A(C 5,C 6,H 21) 110.26 0.000031 0.23 110.49
63. A(C 7,C 6,H 20) 109.52 -0.000148 0.05 109.57
64. A(C 5,C 6,H 20) 110.10 0.000142 0.07 110.17
65. A(C 7,C 6,H 21) 107.97 -0.000353 0.06 108.03
66. A(C 5,C 6,C 7) 112.79 -0.000062 -0.21 112.57
67. A(C 8,C 7,H 22) 107.94 0.000599 -0.14 107.80
68. A(C 6,C 7,H 22) 107.73 -0.000078 0.01 107.74
69. A(C 2,C 7,H 22) 107.20 -0.000629 0.23 107.44
70. A(C 6,C 7,C 8) 112.02 0.000015 -0.05 111.98
71. A(C 2,C 7,C 8) 110.74 0.000452 0.06 110.80
72. A(C 2,C 7,C 6) 111.00 -0.000377 -0.10 110.89
73. A(H 23,C 8,H 24) 104.56 -0.000452 0.06 104.62
74. A(C 7,C 8,C 9) 112.44 -0.000488 0.33 112.78
75. A(C 9,C 8,H 24) 109.74 0.000294 -0.05 109.70
76. A(C 7,C 8,H 24) 109.81 -0.000015 0.04 109.85
77. A(C 9,C 8,H 23) 109.50 0.000388 -0.23 109.27
78. A(C 7,C 8,H 23) 110.48 0.000284 -0.17 110.32
79. A(C 0,C 9,C 8) 123.11 -0.000251 0.15 123.26
80. A(C 8,C 9,H 25) 117.46 -0.000033 -0.09 117.37
81. A(C 0,C 9,H 25) 119.42 0.000284 -0.06 119.36
82. D(C 2,C 1,C 0,H 10) 166.21 0.000133 -1.23 164.98
83. D(H 11,C 1,C 0,H 10) -69.86 0.000324 -1.73 -71.59
84. D(H 11,C 1,C 0,C 9) 109.51 -0.000042 -1.30 108.21
85. D(C 2,C 1,C 0,C 9) -14.42 -0.000233 -0.80 -15.22
86. D(H 12,C 1,C 0,C 9) -136.33 0.000427 -1.23 -137.56
87. D(C 7,C 2,C 1,H 12) 166.89 0.000089 0.66 167.56
88. D(C 3,C 2,C 1,C 0) 169.24 0.000509 0.38 169.61
89. D(C 3,C 2,C 1,H 11) 45.65 -0.000131 0.94 46.59
90. D(C 7,C 2,C 1,H 11) -79.12 -0.000312 0.87 -78.24
91. D(C 3,C 2,C 1,H 12) -68.34 0.000270 0.73 -67.61
92. D(C 7,C 2,C 1,C 0) 44.47 0.000328 0.31 44.78
93. D(H 14,C 3,C 2,C 1) 132.95 -0.000017 -1.13 131.82
94. D(C 4,C 3,C 2,C 7) 20.83 0.000238 -1.61 19.22
95. D(C 4,C 3,C 2,C 1) -103.43 0.000432 -1.68 -105.10
96. D(C 4,C 3,C 2,H 13) 138.29 -0.000086 -1.34 136.95
97. D(H 14,C 3,C 2,H 13) 14.67 -0.000535 -0.79 13.88
98. D(H 14,C 3,C 2,C 7) -102.80 -0.000210 -1.06 -103.86
99. D(H 16,C 4,C 3,H 14) -74.02 0.000389 0.44 -73.58
100. D(C 5,C 4,C 3,H 15) -81.96 0.000167 0.63 -81.33
101. D(H 16,C 4,C 3,C 2) 161.84 -0.000276 0.97 162.81
102. D(C 5,C 4,C 3,H 14) 163.25 0.000631 0.28 163.53
103. D(C 5,C 4,C 3,C 2) 39.11 -0.000034 0.81 39.92
104. D(H 16,C 4,C 3,H 15) 40.77 -0.000075 0.79 41.56
105. D(H 18,C 5,C 4,H 17) -63.49 0.000183 0.51 -62.99
106. D(H 18,C 5,C 4,H 16) 52.42 0.000173 0.49 52.91
107. D(H 18,C 5,C 4,C 3) 174.62 -0.000249 0.77 175.39
108. D(C 6,C 5,C 4,H 17) 59.71 0.000013 0.68 60.39
109. D(C 6,C 5,C 4,H 16) 175.63 0.000004 0.66 176.29
110. D(C 6,C 5,C 4,C 3) -62.18 -0.000418 0.95 -61.23
111. D(C 7,C 6,C 5,H 18) 144.85 0.000375 -1.84 143.01
112. D(C 7,C 6,C 5,C 4) 21.39 0.000372 -1.83 19.55
113. D(H 20,C 6,C 5,H 19) 23.72 0.000105 -1.80 21.92
114. D(H 20,C 6,C 5,H 18) -92.49 0.000244 -1.88 -94.37
115. D(H 20,C 6,C 5,C 4) 144.05 0.000241 -1.87 142.18
116. D(C 7,C 6,C 5,H 19) -98.95 0.000236 -1.76 -100.70
117. D(C 8,C 7,C 6,H 20) 40.08 0.000367 0.89 40.97
118. D(C 8,C 7,C 6,C 5) 163.07 0.000399 0.87 163.94
119. D(C 2,C 7,C 6,H 21) 160.79 -0.000168 1.11 161.90
120. D(C 2,C 7,C 6,H 20) -84.28 0.000047 0.94 -83.34
121. D(C 2,C 7,C 6,C 5) 38.71 0.000079 0.92 39.63
122. D(C 8,C 7,C 2,H 13) 54.93 -0.000336 0.76 55.69
123. D(C 8,C 7,C 2,C 3) 173.53 -0.000401 0.90 174.43
124. D(C 8,C 7,C 2,C 1) -60.69 -0.000542 0.85 -59.84
125. D(C 6,C 7,C 2,H 13) -179.98 -0.000260 0.64 -179.34
126. D(C 6,C 7,C 2,C 3) -61.38 -0.000325 0.79 -60.60
127. D(C 8,C 7,C 6,H 21) -74.85 0.000151 1.06 -73.79
128. D(C 6,C 7,C 2,C 1) 64.40 -0.000465 0.74 65.13
129. D(H 23,C 8,C 7,H 22) 39.48 -0.000139 -0.99 38.49
130. D(H 23,C 8,C 7,C 6) 157.91 0.000156 -1.09 156.82
131. D(H 23,C 8,C 7,C 2) -77.58 0.000015 -1.23 -78.81
132. D(C 9,C 8,C 7,H 22) 162.16 0.000226 -1.20 160.96
133. D(C 9,C 8,C 7,C 6) -79.41 0.000520 -1.29 -80.70
134. D(C 9,C 8,C 7,C 2) 45.09 0.000379 -1.43 43.66
135. D(H 25,C 9,C 8,H 23) -71.75 0.000238 1.16 -70.59
136. D(H 25,C 9,C 8,C 7) 165.02 -0.000071 1.33 166.35
137. D(C 0,C 9,C 8,H 24) -137.27 0.000220 0.68 -136.60
138. D(C 0,C 9,C 8,H 23) 108.49 0.000385 0.76 109.25
139. D(C 0,C 9,C 8,C 7) -14.74 0.000076 0.92 -13.81
140. D(H 25,C 9,C 0,H 10) -1.43 -0.000049 0.21 -1.22
141. D(H 25,C 9,C 0,C 1) 179.22 0.000321 -0.23 178.99
142. D(C 8,C 9,C 0,H 10) 178.33 -0.000200 0.62 178.95
143. D(C 8,C 9,C 0,C 1) -1.03 0.000171 0.18 -0.85
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.639 %)
Internal coordinates : 0.000 s ( 1.278 %)
B/P matrices and projection : 0.002 s (41.696 %)
Hessian update/contruction : 0.000 s ( 8.382 %)
Making the step : 0.002 s (32.153 %)
Converting the step to Cartesian: 0.000 s ( 3.233 %)
Storing new data : 0.000 s ( 0.542 %)
Checking convergence : 0.000 s ( 0.774 %)
Final printing : 0.001 s (11.305 %)
Total time : 0.005 s
Time for energy+gradient : 6.889 s
Time for complete geometry iter : 7.416 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 26 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.294750 0.610946 -0.694093
C -0.948111 1.280218 -0.687019
C -0.094177 0.898007 0.538700
C 1.378653 1.384021 0.416353
C 2.364248 0.244479 0.094866
C 1.767897 -0.734355 -0.922893
C 0.482242 -1.407061 -0.382134
C -0.162070 -0.624870 0.785837
C -1.611389 -1.072931 1.042533
C -2.595672 -0.443437 0.091403
H -3.061872 1.009490 -1.380255
H -0.403328 1.037294 -1.629692
H -1.072836 2.385907 -0.717607
H -0.562382 1.392307 1.417881
H 1.695746 1.897598 1.347708
H 1.438141 2.154763 -0.383199
H 3.319745 0.665836 -0.281607
H 2.626094 -0.306925 1.024516
H 2.516110 -1.502171 -1.208974
H 1.544876 -0.173564 -1.856887
H -0.259516 -1.526316 -1.199917
H 0.705703 -2.434466 -0.024277
H 0.427350 -0.839416 1.703563
H -1.909938 -0.835947 2.090424
H -1.681095 -2.182117 0.974391
H -3.609670 -0.877290 0.049870
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.336448 1.154520 -1.311646
1 C 6.0000 0 12.011 -1.791670 2.419262 -1.298278
2 C 6.0000 0 12.011 -0.177968 1.696988 1.017995
3 C 6.0000 0 12.011 2.605277 2.615420 0.786793
4 C 6.0000 0 12.011 4.467781 0.461999 0.179271
5 C 6.0000 0 12.011 3.340841 -1.387730 -1.744015
6 C 6.0000 0 12.011 0.911305 -2.658960 -0.722128
7 C 6.0000 0 12.011 -0.306267 -1.180833 1.485016
8 C 6.0000 0 12.011 -3.045083 -2.027546 1.970102
9 C 6.0000 0 12.011 -4.905109 -0.837975 0.172726
10 H 1.0000 0 1.008 -5.786099 1.907661 -2.608303
11 H 1.0000 0 1.008 -0.762180 1.960202 -3.079672
12 H 1.0000 0 1.008 -2.027366 4.508711 -1.356080
13 H 1.0000 0 1.008 -1.062748 2.631078 2.679406
14 H 1.0000 0 1.008 3.204495 3.585941 2.546799
15 H 1.0000 0 1.008 2.717693 4.071911 -0.724140
16 H 1.0000 0 1.008 6.273410 1.258248 -0.532160
17 H 1.0000 0 1.008 4.962598 -0.580004 1.936054
18 H 1.0000 0 1.008 4.754758 -2.838692 -2.284630
19 H 1.0000 0 1.008 2.919392 -0.327989 -3.509009
20 H 1.0000 0 1.008 -0.490414 -2.884319 -2.267515
21 H 1.0000 0 1.008 1.333585 -4.600473 -0.045877
22 H 1.0000 0 1.008 0.807574 -1.586266 3.219268
23 H 1.0000 0 1.008 -3.609260 -1.579711 3.950329
24 H 1.0000 0 1.008 -3.176810 -4.123604 1.841331
25 H 1.0000 0 1.008 -6.821288 -1.657838 0.094240
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503799040390 0.00000000 0.00000000
C 2 1 0 1.541971175608 112.91346339 0.00000000
C 3 2 1 1.555765582484 112.60190666 169.75099057
C 4 3 2 1.540553647177 113.01641989 254.88990829
C 5 4 3 1.532835578785 111.22375845 40.01156636
C 6 5 4 1.548503425070 111.62662569 298.69896295
C 3 2 1 1.544293058714 110.32211608 44.81724051
C 8 3 2 1.538563375611 110.81155609 300.14887084
C 1 2 3 1.348807431457 123.02143119 344.80516637
H 1 2 3 1.103690230255 117.68611378 164.96520578
H 2 1 3 1.115541391972 109.65937512 123.46275315
H 2 1 3 1.113121844396 109.97523606 237.65789596
H 3 2 1 1.111983299901 106.56620982 288.93644910
H 4 3 2 1.109833674733 110.42908655 131.78272598
H 4 3 2 1.112144144450 108.88514401 16.38342544
H 5 4 3 1.110067303712 109.91856720 162.86285137
H 5 4 3 1.112141092666 110.05568268 278.76971952
H 6 5 4 1.109597349568 110.53188539 175.35290256
H 6 5 4 1.112012243747 108.28047349 60.22010451
H 7 6 5 1.110493719377 110.12433733 142.29749087
H 7 6 5 1.110655799198 110.32424573 258.72153128
H 8 3 2 1.111605583316 107.40583569 182.65172432
H 9 8 3 1.115064565881 110.31061670 281.23152828
H 9 8 3 1.113461277745 109.80768478 166.43240233
H 10 1 2 1.103696372343 119.36299321 178.94284716
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.841768346790 0.00000000 0.00000000
C 2 1 0 2.913903228299 112.91346339 0.00000000
C 3 2 1 2.939970879474 112.60190666 169.75099057
C 4 3 2 2.911224487779 113.01641989 254.88990829
C 5 4 3 2.896639452235 111.22375845 40.01156636
C 6 5 4 2.926247390821 111.62662569 298.69896295
C 3 2 1 2.918290951485 110.32211608 44.81724051
C 8 3 2 2.907463419586 110.81155609 300.14887084
C 1 2 3 2.548876652852 123.02143119 344.80516637
H 1 2 3 2.085672271867 117.68611378 164.96520578
H 2 1 3 2.108067721880 109.65937512 123.46275315
H 2 1 3 2.103495439594 109.97523606 237.65789596
H 3 2 1 2.101343902307 106.56620982 288.93644910
H 4 3 2 2.097281699449 110.42908655 131.78272598
H 4 3 2 2.101647854455 108.88514401 16.38342544
H 5 4 3 2.097723194236 109.91856720 162.86285137
H 5 4 3 2.101642087419 110.05568268 278.76971952
H 6 5 4 2.096835109609 110.53188539 175.35290256
H 6 5 4 2.101398598250 108.28047349 60.22010451
H 7 6 5 2.098529003062 110.12433733 142.29749087
H 7 6 5 2.098835289535 110.32424573 258.72153128
H 8 3 2 2.100630121405 107.40583569 182.65172432
H 9 8 3 2.107166651155 110.31061670 281.23152828
H 9 8 3 2.104136875664 109.80768478 166.43240233
H 10 1 2 2.085683878731 119.36299321 178.94284716
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5581
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 14065
la=0 lb=0: 1869 shell pairs
la=1 lb=0: 2105 shell pairs
la=1 lb=1: 620 shell pairs
la=2 lb=0: 592 shell pairs
la=2 lb=1: 341 shell pairs
la=2 lb=2: 54 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.77
MB left = 4085.23
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 559.958149578381 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.395e-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 ... 110201
Total number of batches ... 1736
Average number of points per batch ... 63
Average number of grid points per atom ... 4238
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: 29.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.8 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 -389.8674434346274893 0.00e+00 3.36e-04 2.44e-03 7.45e-03 0.700 0.2
2 -389.8676855367425560 -2.42e-04 3.07e-04 2.23e-03 5.77e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.8678727703564846 -1.87e-04 2.39e-04 1.68e-03 4.18e-03 0.700 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -389.8680058896571836 -1.33e-04 5.92e-04 4.05e-03 2.97e-03 0.2
*** Restarting incremental Fock matrix formation ***
5 -389.8683177703459251 -3.12e-04 4.46e-05 2.26e-04 1.03e-04 0.2
6 -389.8683180410730529 -2.71e-07 8.40e-06 7.18e-05 7.48e-06 0.2
7 -389.8683180312756349 9.80e-09 4.78e-06 3.88e-05 1.90e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86831804618919 Eh -10608.85628 eV
Components:
Nuclear Repulsion : 559.95814957838115 Eh 15237.23590 eV
Electronic Energy : -949.82646762457034 Eh -25846.09217 eV
One Electron Energy: -1635.65638540422606 Eh -44508.47301 eV
Two Electron Energy: 685.82991777965572 Eh 18662.38084 eV
Virial components:
Potential Energy : -774.83319696580224 Eh -21084.28319 eV
Kinetic Energy : 384.96487891961311 Eh 10475.42692 eV
Virial Ratio : 2.01273736747190
DFT components:
N(Alpha) : 38.000052437249 electrons
N(Beta) : 38.000052437249 electrons
N(Total) : 76.000104874498 electrons
E(X) : -57.068583433329 Eh
E(C) : -2.518021764573 Eh
E(XC) : -59.586605197901 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -9.7974e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.8768e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.7755e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9711e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9012e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.5576e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 16.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028673279
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.896991325190
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000570726 0.000231584 -0.000255910
2 C : -0.000278931 0.000491982 -0.000273362
3 C : -0.000007140 0.000328347 0.000188198
4 C : 0.000386061 0.000460096 0.000157410
5 C : 0.000577936 0.000052586 0.000046466
6 C : 0.000474544 -0.000269188 -0.000323257
7 C : 0.000212358 -0.000561677 -0.000161341
8 C : -0.000041744 -0.000234642 0.000283109
9 C : -0.000359304 -0.000344640 0.000353174
10 C : -0.000600907 -0.000121118 0.000024206
11 H : -0.000117617 0.000047667 -0.000077406
12 H : -0.000083935 0.000121129 -0.000121856
13 H : -0.000075341 0.000156513 -0.000063707
14 H : -0.000015836 0.000122190 0.000096818
15 H : 0.000099988 0.000124444 0.000083323
16 H : 0.000092406 0.000135249 0.000011311
17 H : 0.000135563 0.000027830 -0.000009811
18 H : 0.000146540 0.000006868 0.000026235
19 H : 0.000101253 -0.000077998 -0.000074098
20 H : 0.000135371 -0.000062883 -0.000119254
21 H : 0.000039901 -0.000154279 -0.000085641
22 H : 0.000057369 -0.000177900 -0.000027349
23 H : 0.000011837 -0.000080396 0.000129897
24 H : -0.000095440 -0.000071206 0.000126077
25 H : -0.000085442 -0.000113539 0.000072163
26 H : -0.000138764 -0.000037020 -0.000005396
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 ... 0.0019561319
RMS gradient ... 0.0002214883
MAX gradient ... 0.0006009067
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000382735 0.000397871 0.000132162
2 C : -0.000557809 -0.000414269 -0.000614111
3 C : -0.000189061 -0.000766712 0.000245144
4 C : 0.000279818 0.000054498 0.000099227
5 C : -0.000240307 -0.000181311 0.000041572
6 C : -0.000243439 -0.000113039 0.000304081
7 C : 0.000071536 -0.000098824 -0.000412397
8 C : -0.000006381 0.000523826 -0.000100825
9 C : -0.000067126 0.000234397 0.000049531
10 C : -0.000119242 0.000073750 -0.000101275
11 H : -0.000104946 -0.000170200 -0.000016730
12 H : 0.000126098 0.000049478 0.000144312
13 H : 0.000132449 0.000100628 0.000091159
14 H : -0.000032693 -0.000178798 0.000007435
15 H : 0.000111069 0.000428157 -0.000305925
16 H : 0.000060328 0.000104795 0.000018176
17 H : 0.000050620 -0.000016801 0.000052914
18 H : 0.000164327 0.000042644 0.000011766
19 H : 0.000002714 0.000056475 -0.000161751
20 H : 0.000183879 0.000135484 0.000097455
21 H : 0.000002296 0.000010342 0.000055055
22 H : -0.000078951 0.000131804 0.000243966
23 H : 0.000148218 -0.000043632 -0.000031209
24 H : -0.000053171 -0.000354513 0.000015856
25 H : 0.000002716 -0.000032933 0.000032047
26 H : -0.000025678 0.000026884 0.000102366
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0005892785 0.0000531843 0.0003552236
Norm of the Cartesian gradient ... 0.0018993071
RMS gradient ... 0.0002150542
MAX gradient ... 0.0007667118
-------
TIMINGS
-------
Total SCF gradient time .... 1.398 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.073 sec ( 5.2%)
RI-J Coulomb gradient .... 0.270 sec ( 19.3%)
XC gradient .... 1.011 sec ( 72.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.896991325 Eh
Current gradient norm .... 0.001899307 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 .... 0.997526286
Lowest eigenvalues of augmented Hessian:
-0.000034407 0.002424437 0.003607884 0.008895163 0.014807159
Length of the computed step .... 0.070468766
The final length of the internal step .... 0.070468766
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0058928943
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0132930580 RMS(Int)= 0.0058819242
done
Storing new coordinates .... done
The predicted energy change is .... -0.000017289
Previously predicted energy change .... -0.000083958
Actually observed energy change .... -0.000072779
Ratio of predicted to observed change .... 0.866854346
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000727790 0.0000050000 NO
RMS gradient 0.0001265009 0.0001000000 NO
MAX gradient 0.0005520951 0.0003000000 NO
RMS step 0.0058928943 0.0020000000 NO
MAX step 0.0141299467 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0010 Max(Angles) 0.19
Max(Dihed) 0.81 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) 1.5038 -0.000282 0.0003 1.5041
2. B(C 2,C 1) 1.5420 0.000240 -0.0001 1.5419
3. B(C 3,C 2) 1.5558 0.000552 -0.0010 1.5548
4. B(C 4,C 3) 1.5406 0.000027 0.0003 1.5409
5. B(C 5,C 4) 1.5328 -0.000086 -0.0002 1.5327
6. B(C 6,C 5) 1.5485 -0.000090 -0.0003 1.5482
7. B(C 7,C 2) 1.5443 -0.000420 0.0010 1.5453
8. B(C 7,C 6) 1.5463 -0.000083 0.0003 1.5466
9. B(C 8,C 7) 1.5386 0.000177 -0.0005 1.5381
10. B(C 9,C 8) 1.5066 0.000063 -0.0000 1.5065
11. B(C 9,C 0) 1.3488 -0.000002 -0.0002 1.3486
12. B(H 10,C 0) 1.1037 0.000022 -0.0000 1.1037
13. B(H 11,C 1) 1.1155 -0.000076 0.0001 1.1157
14. B(H 12,C 1) 1.1131 0.000087 -0.0001 1.1131
15. B(H 13,C 2) 1.1120 -0.000058 0.0001 1.1121
16. B(H 14,C 3) 1.1098 -0.000023 0.0000 1.1099
17. B(H 15,C 3) 1.1121 0.000056 -0.0000 1.1121
18. B(H 16,C 4) 1.1101 0.000018 -0.0001 1.1100
19. B(H 17,C 4) 1.1121 0.000030 -0.0000 1.1121
20. B(H 18,C 5) 1.1096 0.000004 -0.0000 1.1096
21. B(H 19,C 5) 1.1120 -0.000047 0.0000 1.1120
22. B(H 20,C 6) 1.1105 -0.000037 0.0001 1.1106
23. B(H 21,C 6) 1.1107 -0.000062 0.0001 1.1107
24. B(H 22,C 7) 1.1116 0.000059 -0.0001 1.1115
25. B(H 23,C 8) 1.1151 -0.000051 0.0001 1.1151
26. B(H 24,C 8) 1.1135 0.000033 -0.0001 1.1134
27. B(H 25,C 9) 1.1037 0.000008 -0.0001 1.1036
28. A(C 1,C 0,H 10) 117.69 0.000170 -0.10 117.58
29. A(C 9,C 0,H 10) 119.29 -0.000192 0.04 119.33
30. A(C 1,C 0,C 9) 123.02 0.000021 0.06 123.08
31. A(H 11,C 1,H 12) 104.35 0.000038 -0.05 104.30
32. A(C 2,C 1,H 12) 109.28 -0.000194 0.07 109.34
33. A(C 2,C 1,H 11) 110.32 -0.000137 0.08 110.40
34. A(C 0,C 1,H 11) 109.66 0.000241 -0.09 109.57
35. A(C 0,C 1,C 2) 112.91 0.000006 0.05 112.97
36. A(C 0,C 1,H 12) 109.98 0.000047 -0.07 109.90
37. A(C 7,C 2,H 13) 107.06 -0.000109 -0.01 107.05
38. A(C 1,C 2,H 13) 106.57 0.000034 0.01 106.57
39. A(C 3,C 2,H 13) 108.78 0.000043 -0.09 108.69
40. A(C 1,C 2,C 7) 110.32 -0.000040 0.02 110.34
41. A(C 1,C 2,C 3) 112.60 -0.000136 0.09 112.70
42. A(C 3,C 2,C 7) 111.24 0.000203 -0.04 111.20
43. A(H 14,C 3,H 15) 105.51 -0.000173 0.06 105.56
44. A(C 4,C 3,H 15) 109.17 0.000024 0.03 109.21
45. A(C 2,C 3,H 14) 110.43 0.000247 -0.17 110.26
46. A(C 2,C 3,C 4) 113.02 -0.000226 0.19 113.21
47. A(C 4,C 3,H 14) 109.55 0.000038 -0.10 109.45
48. A(C 2,C 3,H 15) 108.89 0.000092 -0.03 108.86
49. A(C 5,C 4,H 16) 110.61 -0.000006 0.01 110.63
50. A(C 3,C 4,H 16) 109.92 0.000000 -0.04 109.88
51. A(C 3,C 4,C 5) 111.22 -0.000108 0.10 111.32
52. A(H 16,C 4,H 17) 105.61 -0.000126 0.06 105.67
53. A(C 5,C 4,H 17) 109.27 0.000165 -0.08 109.19
54. A(C 3,C 4,H 17) 110.06 0.000077 -0.04 110.02
55. A(C 4,C 5,C 6) 111.63 0.000255 -0.03 111.60
56. A(H 18,C 5,H 19) 105.52 -0.000108 0.05 105.57
57. A(C 6,C 5,H 19) 110.24 0.000222 0.00 110.24
58. A(C 4,C 5,H 19) 108.28 -0.000307 0.07 108.35
59. A(C 6,C 5,H 18) 110.44 -0.000042 -0.07 110.37
60. A(C 4,C 5,H 18) 110.53 -0.000044 -0.02 110.51
61. A(H 20,C 6,H 21) 105.80 0.000197 0.01 105.81
62. A(C 5,C 6,H 21) 110.32 0.000171 -0.10 110.22
63. A(C 7,C 6,H 20) 109.40 -0.000022 -0.04 109.37
64. A(C 5,C 6,H 20) 110.12 0.000128 -0.06 110.07
65. A(C 7,C 6,H 21) 107.96 -0.000384 0.05 108.01
66. A(C 5,C 6,C 7) 112.95 -0.000081 0.14 113.09
67. A(C 8,C 7,H 22) 107.79 0.000167 0.03 107.82
68. A(C 6,C 7,H 22) 107.76 -0.000138 0.06 107.82
69. A(C 2,C 7,H 22) 107.41 -0.000016 -0.02 107.38
70. A(C 6,C 7,C 8) 111.79 -0.000035 -0.08 111.71
71. A(C 2,C 7,C 8) 110.81 0.000064 -0.04 110.77
72. A(C 2,C 7,C 6) 111.08 -0.000040 0.07 111.15
73. A(H 23,C 8,H 24) 104.62 -0.000122 0.08 104.71
74. A(C 7,C 8,C 9) 112.86 -0.000090 -0.07 112.79
75. A(C 9,C 8,H 24) 109.68 0.000005 0.03 109.71
76. A(C 7,C 8,H 24) 109.81 0.000038 0.04 109.85
77. A(C 9,C 8,H 23) 109.24 0.000089 -0.01 109.24
78. A(C 7,C 8,H 23) 110.31 0.000078 -0.06 110.25
79. A(C 0,C 9,C 8) 123.27 0.000004 -0.06 123.20
80. A(C 8,C 9,H 25) 117.37 -0.000043 0.07 117.44
81. A(C 0,C 9,H 25) 119.36 0.000039 -0.00 119.36
82. D(C 2,C 1,C 0,H 10) 164.97 0.000021 0.46 165.43
83. D(H 11,C 1,C 0,H 10) -71.57 0.000027 0.53 -71.05
84. D(H 11,C 1,C 0,C 9) 108.27 -0.000075 0.61 108.88
85. D(C 2,C 1,C 0,C 9) -15.19 -0.000081 0.55 -14.65
86. D(H 12,C 1,C 0,C 9) -137.54 0.000131 0.48 -137.06
87. D(C 7,C 2,C 1,H 12) 167.55 0.000032 -0.55 167.00
88. D(C 3,C 2,C 1,C 0) 169.75 0.000243 -0.51 169.24
89. D(C 3,C 2,C 1,H 11) 46.66 0.000027 -0.48 46.18
90. D(C 7,C 2,C 1,H 11) -78.28 -0.000107 -0.51 -78.79
91. D(C 3,C 2,C 1,H 12) -67.52 0.000166 -0.51 -68.03
92. D(C 7,C 2,C 1,C 0) 44.82 0.000109 -0.55 44.27
93. D(H 14,C 3,C 2,C 1) 131.78 -0.000169 0.74 132.53
94. D(C 4,C 3,C 2,C 7) 19.32 -0.000098 0.70 20.02
95. D(C 4,C 3,C 2,C 1) -105.11 -0.000098 0.64 -104.47
96. D(C 4,C 3,C 2,H 13) 137.00 -0.000086 0.62 137.62
97. D(H 14,C 3,C 2,H 13) 13.89 -0.000157 0.73 14.62
98. D(H 14,C 3,C 2,C 7) -103.79 -0.000169 0.81 -102.98
99. D(H 16,C 4,C 3,H 14) -73.54 0.000132 -0.70 -74.24
100. D(C 5,C 4,C 3,H 15) -81.32 0.000041 -0.70 -82.02
101. D(H 16,C 4,C 3,C 2) 162.86 -0.000057 -0.55 162.31
102. D(C 5,C 4,C 3,H 14) 163.60 0.000213 -0.73 162.87
103. D(C 5,C 4,C 3,C 2) 40.01 0.000024 -0.58 39.43
104. D(H 16,C 4,C 3,H 15) 41.53 -0.000040 -0.67 40.86
105. D(H 18,C 5,C 4,H 17) -62.95 0.000009 -0.02 -62.97
106. D(H 18,C 5,C 4,H 16) 52.90 -0.000050 0.01 52.92
107. D(H 18,C 5,C 4,C 3) 175.35 -0.000129 0.02 175.38
108. D(C 6,C 5,C 4,H 17) 60.40 0.000103 -0.14 60.26
109. D(C 6,C 5,C 4,H 16) 176.25 0.000045 -0.10 176.15
110. D(C 6,C 5,C 4,C 3) -61.30 -0.000034 -0.09 -61.39
111. D(C 7,C 6,C 5,H 18) 143.05 0.000072 0.52 143.57
112. D(C 7,C 6,C 5,C 4) 19.65 -0.000022 0.61 20.26
113. D(H 20,C 6,C 5,H 19) 21.92 0.000056 0.55 22.47
114. D(H 20,C 6,C 5,H 18) -94.31 0.000081 0.53 -93.77
115. D(H 20,C 6,C 5,C 4) 142.30 -0.000012 0.62 142.92
116. D(C 7,C 6,C 5,H 19) -100.73 0.000047 0.53 -100.20
117. D(C 8,C 7,C 6,H 20) 41.00 0.000010 -0.53 40.47
118. D(C 8,C 7,C 6,C 5) 164.05 0.000103 -0.53 163.52
119. D(C 2,C 7,C 6,H 21) 161.97 -0.000032 -0.49 161.48
120. D(C 2,C 7,C 6,H 20) -83.34 -0.000017 -0.47 -83.81
121. D(C 2,C 7,C 6,C 5) 39.71 0.000076 -0.46 39.24
122. D(C 8,C 7,C 2,H 13) 55.72 -0.000072 0.04 55.77
123. D(C 8,C 7,C 2,C 3) 174.44 0.000027 -0.09 174.35
124. D(C 8,C 7,C 2,C 1) -59.85 -0.000031 0.02 -59.84
125. D(C 6,C 7,C 2,H 13) -179.38 -0.000100 -0.05 -179.43
126. D(C 6,C 7,C 2,C 3) -60.66 -0.000001 -0.19 -60.85
127. D(C 8,C 7,C 6,H 21) -73.69 -0.000005 -0.56 -74.24
128. D(C 6,C 7,C 2,C 1) 65.05 -0.000059 -0.08 64.96
129. D(H 23,C 8,C 7,H 22) 38.49 -0.000013 0.59 39.08
130. D(H 23,C 8,C 7,C 6) 156.74 -0.000098 0.64 157.38
131. D(H 23,C 8,C 7,C 2) -78.77 -0.000129 0.63 -78.14
132. D(C 9,C 8,C 7,H 22) 161.00 0.000096 0.48 161.48
133. D(C 9,C 8,C 7,C 6) -80.76 0.000012 0.53 -80.23
134. D(C 9,C 8,C 7,C 2) 43.74 -0.000019 0.52 44.26
135. D(H 25,C 9,C 8,H 23) -70.59 0.000164 -0.67 -71.27
136. D(H 25,C 9,C 8,C 7) 166.31 0.000060 -0.54 165.77
137. D(C 0,C 9,C 8,H 24) -136.63 0.000098 -0.58 -137.21
138. D(C 0,C 9,C 8,H 23) 109.24 0.000192 -0.69 108.54
139. D(C 0,C 9,C 8,C 7) -13.86 0.000088 -0.56 -14.42
140. D(H 25,C 9,C 0,H 10) -1.22 -0.000032 0.08 -1.14
141. D(H 25,C 9,C 0,C 1) 178.94 0.000072 -0.01 178.93
142. D(C 8,C 9,C 0,H 10) 178.95 -0.000060 0.09 179.05
143. D(C 8,C 9,C 0,C 1) -0.88 0.000044 0.01 -0.88
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.309 %)
Internal coordinates : 0.000 s ( 0.390 %)
B/P matrices and projection : 0.002 s (26.090 %)
Hessian update/contruction : 0.000 s ( 5.772 %)
Making the step : 0.004 s (53.512 %)
Converting the step to Cartesian: 0.000 s ( 5.786 %)
Storing new data : 0.000 s ( 0.471 %)
Checking convergence : 0.000 s ( 0.592 %)
Final printing : 0.001 s ( 7.051 %)
Total time : 0.007 s
Time for energy+gradient : 6.214 s
Time for complete geometry iter : 6.773 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 27 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.288595 0.605071 -0.701496
C -0.945522 1.282054 -0.685658
C -0.093206 0.899564 0.540985
C 1.380035 1.381853 0.422326
C 2.363772 0.243739 0.088347
C 1.760279 -0.732168 -0.927951
C 0.480862 -1.408159 -0.377167
C -0.162491 -0.623724 0.790090
C -1.612138 -1.069427 1.045843
C -2.591650 -0.448350 0.084309
H -3.051356 0.999298 -1.394973
H -0.397654 1.046772 -1.628610
H -1.077534 2.386932 -0.712643
H -0.561262 1.395597 1.419411
H 1.697981 1.882664 1.360354
H 1.440900 2.162054 -0.367828
H 3.316027 0.667254 -0.293724
H 2.631867 -0.311633 1.013807
H 2.506663 -1.498690 -1.222102
H 1.527877 -0.169378 -1.858471
H -0.263897 -1.535173 -1.191201
H 0.712317 -2.432830 -0.016299
H 0.426054 -0.837160 1.708562
H -1.913986 -0.820124 2.090000
H -1.682144 -2.179128 0.988682
H -3.603200 -0.886905 0.034898
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.324817 1.143418 -1.325636
1 C 6.0000 0 12.011 -1.786778 2.422730 -1.295705
2 C 6.0000 0 12.011 -0.176135 1.699929 1.022313
3 C 6.0000 0 12.011 2.607889 2.611323 0.798081
4 C 6.0000 0 12.011 4.466881 0.460600 0.166951
5 C 6.0000 0 12.011 3.326445 -1.383597 -1.753573
6 C 6.0000 0 12.011 0.908697 -2.661034 -0.712743
7 C 6.0000 0 12.011 -0.307063 -1.178668 1.493053
8 C 6.0000 0 12.011 -3.046500 -2.020925 1.976358
9 C 6.0000 0 12.011 -4.897509 -0.847260 0.159321
10 H 1.0000 0 1.008 -5.766226 1.888400 -2.636117
11 H 1.0000 0 1.008 -0.751457 1.978112 -3.077627
12 H 1.0000 0 1.008 -2.036243 4.510648 -1.346699
13 H 1.0000 0 1.008 -1.060632 2.637297 2.682298
14 H 1.0000 0 1.008 3.208719 3.557720 2.570696
15 H 1.0000 0 1.008 2.722906 4.085691 -0.695095
16 H 1.0000 0 1.008 6.266382 1.260928 -0.555058
17 H 1.0000 0 1.008 4.973508 -0.588900 1.915818
18 H 1.0000 0 1.008 4.736907 -2.832114 -2.309438
19 H 1.0000 0 1.008 2.887269 -0.320079 -3.512002
20 H 1.0000 0 1.008 -0.498693 -2.901057 -2.251044
21 H 1.0000 0 1.008 1.346085 -4.597383 -0.030800
22 H 1.0000 0 1.008 0.805125 -1.582003 3.228714
23 H 1.0000 0 1.008 -3.616910 -1.549810 3.949528
24 H 1.0000 0 1.008 -3.178791 -4.117955 1.868338
25 H 1.0000 0 1.008 -6.809060 -1.676008 0.065947
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504127634049 0.00000000 0.00000000
C 2 1 0 1.541879710256 112.97406994 0.00000000
C 3 2 1 1.554710299132 112.71451416 169.20175198
C 4 3 2 1.540968218033 113.10171385 255.51870294
C 5 4 3 1.532794268846 111.25947651 39.41456158
C 6 5 4 1.548300857739 111.55897592 298.63721678
C 3 2 1 1.545076053101 110.36771530 44.28117162
C 8 3 2 1.538030652579 110.77974388 300.15599180
C 1 2 3 1.348713760455 123.09611852 345.33782582
H 1 2 3 1.103688982335 117.57775344 165.42099644
H 2 1 3 1.115650431056 109.55269968 123.53206688
H 2 1 3 1.113064313659 109.91439732 237.58342694
H 3 2 1 1.112096341075 106.56445307 288.36344258
H 4 3 2 1.109863658571 110.29995222 132.53112590
H 4 3 2 1.112098660364 108.88806278 17.13588323
H 5 4 3 1.110014631759 109.90513487 162.31042597
H 5 4 3 1.112110386355 110.02123176 278.27109374
H 6 5 4 1.109581299936 110.53391978 175.39509027
H 6 5 4 1.112029959712 108.35325854 60.16864559
H 7 6 5 1.110607803685 110.07939940 142.89615327
H 7 6 5 1.110743009020 110.25216057 259.25369795
H 8 3 2 1.111544157962 107.38473489 182.65452241
H 9 8 3 1.115135816196 110.24555148 281.84649319
H 9 8 3 1.113374603000 109.84997470 166.95883895
H 10 1 2 1.103631954692 119.35621581 178.93888273
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842389298816 0.00000000 0.00000000
C 2 1 0 2.913730383835 112.97406994 0.00000000
C 3 2 1 2.937976682946 112.71451416 169.20175198
C 4 3 2 2.912007913160 113.10171385 255.51870294
C 5 4 3 2.896561387764 111.25947651 39.41456158
C 6 5 4 2.925864594043 111.55897592 298.63721678
C 3 2 1 2.919770596441 110.36771530 44.28117162
C 8 3 2 2.906456718951 110.77974388 300.15599180
C 1 2 3 2.548699640311 123.09611852 345.33782582
H 1 2 3 2.085669913639 117.57775344 165.42099644
H 2 1 3 2.108273775888 109.55269968 123.53206688
H 2 1 3 2.103386722257 109.91439732 237.58342694
H 3 2 1 2.101557519168 106.56445307 288.36344258
H 4 3 2 2.097338360692 110.29995222 132.53112590
H 4 3 2 2.101561901988 108.88806278 17.13588323
H 5 4 3 2.097623658670 109.90513487 162.31042597
H 5 4 3 2.101584060901 110.02123176 278.27109374
H 6 5 4 2.096804780200 110.53391978 175.39509027
H 6 5 4 2.101432076572 108.35325854 60.16864559
H 7 6 5 2.098744591161 110.07939940 142.89615327
H 7 6 5 2.099000092216 110.25216057 259.25369795
H 8 3 2 2.100514044308 107.38473489 182.65452241
H 9 8 3 2.107301294737 110.24555148 281.84649319
H 9 8 3 2.103973084133 109.84997470 166.95883895
H 10 1 2 2.085562147012 119.35621581 178.93888273
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5581
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 14073
la=0 lb=0: 1869 shell pairs
la=1 lb=0: 2105 shell pairs
la=1 lb=1: 620 shell pairs
la=2 lb=0: 592 shell pairs
la=2 lb=1: 341 shell pairs
la=2 lb=2: 54 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.77
MB left = 4085.23
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.062769377037 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.396e-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 ... 0.007 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 ... 110198
Total number of batches ... 1738
Average number of points per batch ... 63
Average number of grid points per atom ... 4238
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: 29.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.8 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 -389.8681575840765845 0.00e+00 1.46e-04 9.69e-04 3.87e-03 0.700 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -389.8682055965396103 -4.80e-05 4.42e-04 2.96e-03 3.00e-03 0.2
*** Restarting incremental Fock matrix formation ***
3 -389.8683291880616935 -1.24e-04 9.71e-05 5.10e-04 1.61e-04 0.2
4 -389.8683307978951689 -1.61e-06 1.74e-05 1.67e-04 4.65e-05 0.2
5 -389.8683307144198125 8.35e-08 1.18e-05 1.32e-04 1.28e-04 0.2
6 -389.8683308209865572 -1.07e-07 6.46e-06 4.96e-05 1.50e-05 0.2
7 -389.8683308135921379 7.39e-09 3.77e-06 3.54e-05 1.23e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86833082669853 Eh -10608.85663 eV
Components:
Nuclear Repulsion : 560.06276937703660 Eh 15240.08275 eV
Electronic Energy : -949.93110020373513 Eh -25848.93937 eV
One Electron Energy: -1635.86656023653313 Eh -44514.19216 eV
Two Electron Energy: 685.93546003279801 Eh 18665.25279 eV
Virial components:
Potential Energy : -774.83337611080492 Eh -21084.28807 eV
Kinetic Energy : 384.96504528410634 Eh 10475.43144 eV
Virial Ratio : 2.01273696301173
DFT components:
N(Alpha) : 38.000068629042 electrons
N(Beta) : 38.000068629042 electrons
N(Total) : 76.000137258084 electrons
E(X) : -57.068706256716 Eh
E(C) : -2.518047213657 Eh
E(XC) : -59.586753470373 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.3944e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5405e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.7697e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9953e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2295e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6673e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 2.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 16.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028686002
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.897016829022
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000571594 0.000230485 -0.000258440
2 C : -0.000278752 0.000493286 -0.000272997
3 C : -0.000006897 0.000328912 0.000189392
4 C : 0.000387057 0.000459464 0.000159820
5 C : 0.000578769 0.000052076 0.000044243
6 C : 0.000474589 -0.000269348 -0.000325717
7 C : 0.000212489 -0.000562357 -0.000159190
8 C : -0.000042063 -0.000234047 0.000284694
9 C : -0.000360187 -0.000343303 0.000354450
10 C : -0.000601366 -0.000122728 0.000022085
11 H : -0.000117662 0.000047453 -0.000078302
12 H : -0.000083627 0.000121821 -0.000121819
13 H : -0.000075575 0.000156798 -0.000063523
14 H : -0.000015534 0.000122568 0.000097174
15 H : 0.000100257 0.000123924 0.000083862
16 H : 0.000092486 0.000135306 0.000012048
17 H : 0.000135772 0.000027818 -0.000010435
18 H : 0.000146565 0.000006615 0.000025436
19 H : 0.000101069 -0.000078034 -0.000074794
20 H : 0.000135582 -0.000062903 -0.000119945
21 H : 0.000039462 -0.000154364 -0.000084543
22 H : 0.000057817 -0.000177996 -0.000026816
23 H : 0.000011680 -0.000080237 0.000130545
24 H : -0.000095777 -0.000070618 0.000126082
25 H : -0.000085540 -0.000113177 0.000072785
26 H : -0.000139020 -0.000037415 -0.000006096
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 ... 0.0019587411
RMS gradient ... 0.0002217838
MAX gradient ... 0.0006013655
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000315865 0.000079865 0.000101682
2 C : -0.000435226 -0.000093209 -0.000304357
3 C : -0.000004416 -0.000240800 0.000020549
4 C : 0.000047759 -0.000194178 0.000087565
5 C : -0.000024618 -0.000181737 0.000106384
6 C : -0.000198999 -0.000110166 0.000188050
7 C : 0.000034820 -0.000039969 -0.000197428
8 C : -0.000000902 0.000196001 0.000099631
9 C : 0.000037637 0.000238558 -0.000035272
10 C : -0.000102578 0.000000481 -0.000127100
11 H : -0.000049598 -0.000091892 -0.000002406
12 H : 0.000071101 0.000070803 0.000012653
13 H : 0.000067590 0.000033671 0.000020211
14 H : 0.000005090 -0.000068791 0.000062854
15 H : 0.000012507 0.000323060 -0.000194523
16 H : 0.000014441 0.000044324 -0.000011027
17 H : 0.000009399 0.000013813 -0.000009369
18 H : 0.000071641 0.000027832 0.000008900
19 H : -0.000019643 0.000019714 -0.000100775
20 H : 0.000100121 0.000143621 0.000070392
21 H : -0.000026131 -0.000016367 -0.000021202
22 H : 0.000006800 0.000080637 0.000162040
23 H : 0.000092858 -0.000041589 -0.000051615
24 H : -0.000016513 -0.000209540 0.000035246
25 H : 0.000000562 -0.000028047 0.000002394
26 H : -0.000009567 0.000043903 0.000076523
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0006723667 0.0000973351 0.0003498321
Norm of the Cartesian gradient ... 0.0010754335
RMS gradient ... 0.0001217689
MAX gradient ... 0.0004352255
-------
TIMINGS
-------
Total SCF gradient time .... 1.592 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.079 sec ( 4.9%)
RI-J Coulomb gradient .... 0.276 sec ( 17.3%)
XC gradient .... 1.194 sec ( 75.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.897016829 Eh
Current gradient norm .... 0.001075433 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 .... 0.996077690
Lowest eigenvalues of augmented Hessian:
-0.000026797 0.001879907 0.003891849 0.007140177 0.013974349
Length of the computed step .... 0.088831391
The final length of the internal step .... 0.088831391
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0074284541
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0160897318 RMS(Int)= 0.0074295707
done
Storing new coordinates .... done
The predicted energy change is .... -0.000013504
Previously predicted energy change .... -0.000017289
Actually observed energy change .... -0.000025504
Ratio of predicted to observed change .... 1.475147374
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000255038 0.0000050000 NO
RMS gradient 0.0000708449 0.0001000000 YES
MAX gradient 0.0002152760 0.0003000000 YES
RMS step 0.0074284541 0.0020000000 NO
MAX step 0.0244041788 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0010 Max(Angles) 0.18
Max(Dihed) 1.40 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) 1.5041 -0.000187 0.0005 1.5046
2. B(C 2,C 1) 1.5419 0.000215 -0.0008 1.5411
3. B(C 3,C 2) 1.5547 0.000127 -0.0010 1.5537
4. B(C 4,C 3) 1.5410 0.000051 0.0005 1.5415
5. B(C 5,C 4) 1.5328 -0.000053 -0.0002 1.5326
6. B(C 6,C 5) 1.5483 -0.000125 0.0000 1.5483
7. B(C 7,C 2) 1.5451 -0.000125 0.0010 1.5460
8. B(C 7,C 6) 1.5465 -0.000076 0.0003 1.5468
9. B(C 8,C 7) 1.5380 -0.000004 -0.0005 1.5375
10. B(C 9,C 8) 1.5066 0.000030 0.0000 1.5066
11. B(C 9,C 0) 1.3487 -0.000042 -0.0001 1.3486
12. B(H 10,C 0) 1.1037 0.000003 -0.0000 1.1037
13. B(H 11,C 1) 1.1157 0.000004 -0.0000 1.1156
14. B(H 12,C 1) 1.1131 0.000029 -0.0001 1.1130
15. B(H 13,C 2) 1.1121 0.000019 0.0000 1.1121
16. B(H 14,C 3) 1.1099 -0.000010 0.0000 1.1099
17. B(H 15,C 3) 1.1121 0.000032 -0.0001 1.1120
18. B(H 16,C 4) 1.1100 0.000015 -0.0001 1.1100
19. B(H 17,C 4) 1.1121 0.000014 -0.0001 1.1121
20. B(H 18,C 5) 1.1096 -0.000001 -0.0000 1.1096
21. B(H 19,C 5) 1.1120 -0.000003 -0.0001 1.1120
22. B(H 20,C 6) 1.1106 0.000041 -0.0000 1.1106
23. B(H 21,C 6) 1.1107 -0.000024 0.0001 1.1108
24. B(H 22,C 7) 1.1115 0.000012 -0.0000 1.1115
25. B(H 23,C 8) 1.1151 -0.000015 0.0001 1.1152
26. B(H 24,C 8) 1.1134 0.000031 -0.0001 1.1133
27. B(H 25,C 9) 1.1036 -0.000013 -0.0000 1.1036
28. A(C 1,C 0,H 10) 117.58 0.000048 -0.08 117.50
29. A(C 9,C 0,H 10) 119.33 -0.000135 0.06 119.39
30. A(C 1,C 0,C 9) 123.10 0.000087 0.02 123.11
31. A(H 11,C 1,H 12) 104.31 -0.000021 -0.01 104.30
32. A(C 2,C 1,H 12) 109.33 -0.000064 0.09 109.42
33. A(C 2,C 1,H 11) 110.40 -0.000025 0.06 110.47
34. A(C 0,C 1,H 11) 109.55 0.000111 -0.13 109.42
35. A(C 0,C 1,C 2) 112.97 -0.000069 0.01 112.98
36. A(C 0,C 1,H 12) 109.91 0.000072 -0.01 109.90
37. A(C 7,C 2,H 13) 107.07 -0.000016 0.05 107.12
38. A(C 1,C 2,H 13) 106.56 0.000007 -0.01 106.56
39. A(C 3,C 2,H 13) 108.71 -0.000010 -0.07 108.64
40. A(C 1,C 2,C 7) 110.37 0.000002 -0.02 110.35
41. A(C 1,C 2,C 3) 112.71 -0.000029 0.14 112.86
42. A(C 3,C 2,C 7) 111.14 0.000046 -0.09 111.05
43. A(H 14,C 3,H 15) 105.56 -0.000089 0.09 105.65
44. A(C 4,C 3,H 15) 109.22 -0.000009 0.09 109.31
45. A(C 2,C 3,H 14) 110.30 0.000100 -0.15 110.15
46. A(C 2,C 3,C 4) 113.10 -0.000062 0.12 113.22
47. A(C 4,C 3,H 14) 109.49 0.000041 -0.17 109.31
48. A(C 2,C 3,H 15) 108.89 0.000015 0.03 108.92
49. A(C 5,C 4,H 16) 110.64 0.000005 0.02 110.66
50. A(C 3,C 4,H 16) 109.91 -0.000003 -0.04 109.87
51. A(C 3,C 4,C 5) 111.26 -0.000123 0.16 111.42
52. A(H 16,C 4,H 17) 105.67 -0.000048 0.06 105.74
53. A(C 5,C 4,H 17) 109.19 0.000105 -0.15 109.05
54. A(C 3,C 4,H 17) 110.02 0.000071 -0.06 109.96
55. A(C 4,C 5,C 6) 111.56 0.000152 -0.09 111.47
56. A(H 18,C 5,H 19) 105.57 -0.000042 0.06 105.62
57. A(C 6,C 5,H 19) 110.24 0.000147 -0.00 110.24
58. A(C 4,C 5,H 19) 108.35 -0.000209 0.18 108.53
59. A(C 6,C 5,H 18) 110.40 -0.000048 -0.08 110.32
60. A(C 4,C 5,H 18) 110.53 -0.000013 -0.05 110.48
61. A(H 20,C 6,H 21) 105.81 0.000146 -0.01 105.79
62. A(C 5,C 6,H 21) 110.25 0.000069 -0.09 110.16
63. A(C 7,C 6,H 20) 109.41 -0.000011 -0.02 109.38
64. A(C 5,C 6,H 20) 110.08 0.000096 -0.06 110.02
65. A(C 7,C 6,H 21) 108.02 -0.000215 0.09 108.11
66. A(C 5,C 6,C 7) 113.00 -0.000076 0.10 113.10
67. A(C 8,C 7,H 22) 107.82 0.000127 0.03 107.85
68. A(C 6,C 7,H 22) 107.82 -0.000096 0.09 107.91
69. A(C 2,C 7,H 22) 107.38 0.000013 -0.03 107.35
70. A(C 6,C 7,C 8) 111.75 -0.000054 -0.01 111.74
71. A(C 2,C 7,C 8) 110.78 0.000032 -0.06 110.72
72. A(C 2,C 7,C 6) 111.08 -0.000018 -0.02 111.06
73. A(H 23,C 8,H 24) 104.71 -0.000050 0.09 104.79
74. A(C 7,C 8,C 9) 112.78 -0.000033 -0.05 112.73
75. A(C 9,C 8,H 24) 109.71 -0.000027 0.04 109.75
76. A(C 7,C 8,H 24) 109.85 0.000012 0.08 109.93
77. A(C 9,C 8,H 23) 109.24 0.000064 -0.06 109.17
78. A(C 7,C 8,H 23) 110.25 0.000033 -0.08 110.17
79. A(C 0,C 9,C 8) 123.21 -0.000006 -0.03 123.18
80. A(C 8,C 9,H 25) 117.43 -0.000012 0.03 117.47
81. A(C 0,C 9,H 25) 119.36 0.000018 -0.00 119.35
82. D(C 2,C 1,C 0,H 10) 165.42 0.000014 0.13 165.55
83. D(H 11,C 1,C 0,H 10) -71.05 0.000016 0.12 -70.92
84. D(H 11,C 1,C 0,C 9) 108.87 -0.000019 0.11 108.98
85. D(C 2,C 1,C 0,C 9) -14.66 -0.000021 0.12 -14.55
86. D(H 12,C 1,C 0,C 9) -137.08 0.000057 0.01 -137.07
87. D(C 7,C 2,C 1,H 12) 167.02 0.000005 -0.06 166.96
88. D(C 3,C 2,C 1,C 0) 169.20 0.000045 -0.14 169.06
89. D(C 3,C 2,C 1,H 11) 46.14 -0.000031 -0.02 46.12
90. D(C 7,C 2,C 1,H 11) -78.78 -0.000070 0.01 -78.77
91. D(C 3,C 2,C 1,H 12) -68.06 0.000044 -0.09 -68.15
92. D(C 7,C 2,C 1,C 0) 44.28 0.000006 -0.11 44.17
93. D(H 14,C 3,C 2,C 1) 132.53 -0.000159 1.39 133.92
94. D(C 4,C 3,C 2,C 7) 20.02 -0.000058 1.15 21.17
95. D(C 4,C 3,C 2,C 1) -104.48 -0.000074 1.14 -103.35
96. D(C 4,C 3,C 2,H 13) 137.61 -0.000058 1.10 138.71
97. D(H 14,C 3,C 2,H 13) 14.62 -0.000143 1.35 15.97
98. D(H 14,C 3,C 2,C 7) -102.97 -0.000143 1.40 -101.57
99. D(H 16,C 4,C 3,H 14) -74.25 0.000059 -1.22 -75.47
100. D(C 5,C 4,C 3,H 15) -82.01 0.000050 -1.26 -83.27
101. D(H 16,C 4,C 3,C 2) 162.31 -0.000058 -0.98 161.33
102. D(C 5,C 4,C 3,H 14) 162.85 0.000138 -1.31 161.54
103. D(C 5,C 4,C 3,C 2) 39.41 0.000021 -1.08 38.34
104. D(H 16,C 4,C 3,H 15) 40.88 -0.000029 -1.16 39.72
105. D(H 18,C 5,C 4,H 17) -62.98 -0.000009 0.22 -62.76
106. D(H 18,C 5,C 4,H 16) 52.92 -0.000003 0.22 53.15
107. D(H 18,C 5,C 4,C 3) 175.40 -0.000088 0.29 175.68
108. D(C 6,C 5,C 4,H 17) 60.27 0.000028 0.03 60.29
109. D(C 6,C 5,C 4,H 16) 176.16 0.000034 0.03 176.19
110. D(C 6,C 5,C 4,C 3) -61.36 -0.000051 0.09 -61.27
111. D(C 7,C 6,C 5,H 18) 143.56 0.000064 0.50 144.07
112. D(C 7,C 6,C 5,C 4) 20.25 0.000008 0.68 20.93
113. D(H 20,C 6,C 5,H 19) 22.46 0.000075 0.52 22.98
114. D(H 20,C 6,C 5,H 18) -93.78 0.000067 0.49 -93.29
115. D(H 20,C 6,C 5,C 4) 142.90 0.000011 0.68 143.57
116. D(C 7,C 6,C 5,H 19) -100.19 0.000072 0.52 -99.66
117. D(C 8,C 7,C 6,H 20) 40.47 0.000008 -0.70 39.76
118. D(C 8,C 7,C 6,C 5) 163.49 0.000071 -0.73 162.77
119. D(C 2,C 7,C 6,H 21) 161.46 -0.000031 -0.63 160.83
120. D(C 2,C 7,C 6,H 20) -83.81 0.000020 -0.61 -84.42
121. D(C 2,C 7,C 6,C 5) 39.21 0.000083 -0.64 38.58
122. D(C 8,C 7,C 2,H 13) 55.76 0.000007 -0.15 55.61
123. D(C 8,C 7,C 2,C 3) 174.34 0.000011 -0.26 174.08
124. D(C 8,C 7,C 2,C 1) -59.84 0.000008 -0.15 -60.00
125. D(C 6,C 7,C 2,H 13) -179.41 -0.000053 -0.21 -179.62
126. D(C 6,C 7,C 2,C 3) -60.83 -0.000049 -0.32 -61.15
127. D(C 8,C 7,C 6,H 21) -74.26 -0.000043 -0.72 -74.98
128. D(C 6,C 7,C 2,C 1) 64.99 -0.000052 -0.21 64.77
129. D(H 23,C 8,C 7,H 22) 39.08 -0.000001 0.48 39.56
130. D(H 23,C 8,C 7,C 6) 157.40 -0.000070 0.61 158.00
131. D(H 23,C 8,C 7,C 2) -78.15 -0.000110 0.54 -77.62
132. D(C 9,C 8,C 7,H 22) 161.48 0.000083 0.30 161.78
133. D(C 9,C 8,C 7,C 6) -80.21 0.000014 0.43 -79.78
134. D(C 9,C 8,C 7,C 2) 44.24 -0.000026 0.36 44.60
135. D(H 25,C 9,C 8,H 23) -71.27 0.000109 -0.56 -71.83
136. D(H 25,C 9,C 8,C 7) 165.77 0.000043 -0.37 165.40
137. D(C 0,C 9,C 8,H 24) -137.21 0.000060 -0.48 -137.68
138. D(C 0,C 9,C 8,H 23) 108.55 0.000100 -0.57 107.98
139. D(C 0,C 9,C 8,C 7) -14.41 0.000033 -0.38 -14.79
140. D(H 25,C 9,C 0,H 10) -1.15 -0.000021 0.11 -1.04
141. D(H 25,C 9,C 0,C 1) 178.94 0.000015 0.12 179.06
142. D(C 8,C 9,C 0,H 10) 179.04 -0.000011 0.11 179.15
143. D(C 8,C 9,C 0,C 1) -0.88 0.000025 0.13 -0.75
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.504 %)
Internal coordinates : 0.000 s ( 0.567 %)
B/P matrices and projection : 0.002 s (40.668 %)
Hessian update/contruction : 0.000 s ( 8.911 %)
Making the step : 0.002 s (32.535 %)
Converting the step to Cartesian: 0.000 s ( 3.783 %)
Storing new data : 0.000 s ( 0.757 %)
Checking convergence : 0.000 s ( 0.988 %)
Final printing : 0.001 s (11.265 %)
Total time : 0.005 s
Time for energy+gradient : 6.347 s
Time for complete geometry iter : 6.887 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 28 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.282497 0.600655 -0.708366
C -0.940188 1.280164 -0.687282
C -0.093076 0.900591 0.542866
C 1.380612 1.379927 0.432455
C 2.362856 0.245729 0.079015
C 1.751626 -0.728259 -0.934418
C 0.480270 -1.409457 -0.371310
C -0.163360 -0.623099 0.794758
C -1.613598 -1.065956 1.048995
C -2.588370 -0.451062 0.078571
H -3.041144 0.992556 -1.407630
H -0.389710 1.043288 -1.628294
H -1.074097 2.384621 -0.717860
H -0.564455 1.399015 1.418163
H 1.698945 1.859130 1.381611
H 1.444174 2.176011 -0.341361
H 3.309276 0.674187 -0.311779
H 2.642102 -0.314678 0.998049
H 2.497060 -1.492796 -1.235997
H 1.507632 -0.165781 -1.862083
H -0.267826 -1.546587 -1.180565
H 0.722368 -2.430594 -0.007158
H 0.423671 -0.834425 1.714653
H -1.918570 -0.804871 2.089425
H -1.685327 -2.175922 1.001783
H -3.598376 -0.892388 0.023247
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.313294 1.135073 -1.338617
1 C 6.0000 0 12.011 -1.776698 2.419160 -1.298775
2 C 6.0000 0 12.011 -0.175888 1.701871 1.025868
3 C 6.0000 0 12.011 2.608979 2.607685 0.817222
4 C 6.0000 0 12.011 4.465151 0.464360 0.149316
5 C 6.0000 0 12.011 3.310094 -1.376210 -1.765794
6 C 6.0000 0 12.011 0.907578 -2.663488 -0.701675
7 C 6.0000 0 12.011 -0.308705 -1.177486 1.501876
8 C 6.0000 0 12.011 -3.049259 -2.014365 1.982314
9 C 6.0000 0 12.011 -4.891310 -0.852384 0.148477
10 H 1.0000 0 1.008 -5.746929 1.875659 -2.660035
11 H 1.0000 0 1.008 -0.736446 1.971529 -3.077029
12 H 1.0000 0 1.008 -2.029750 4.506280 -1.356559
13 H 1.0000 0 1.008 -1.066666 2.643755 2.679941
14 H 1.0000 0 1.008 3.210540 3.513247 2.610866
15 H 1.0000 0 1.008 2.729094 4.112065 -0.645079
16 H 1.0000 0 1.008 6.253626 1.274029 -0.589176
17 H 1.0000 0 1.008 4.992849 -0.594654 1.886038
18 H 1.0000 0 1.008 4.718760 -2.820975 -2.335696
19 H 1.0000 0 1.008 2.849011 -0.313280 -3.518826
20 H 1.0000 0 1.008 -0.506117 -2.922626 -2.230944
21 H 1.0000 0 1.008 1.365078 -4.593157 -0.013527
22 H 1.0000 0 1.008 0.800623 -1.576836 3.240225
23 H 1.0000 0 1.008 -3.625573 -1.520986 3.948442
24 H 1.0000 0 1.008 -3.184806 -4.111896 1.893095
25 H 1.0000 0 1.008 -6.799944 -1.686370 0.043931
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504649561500 0.00000000 0.00000000
C 2 1 0 1.541083687667 112.97519284 0.00000000
C 3 2 1 1.553611716643 112.87290303 169.04933093
C 4 3 2 1.541470232837 113.18573330 256.65862820
C 5 4 3 1.532742875899 111.41096186 38.35877049
C 6 5 4 1.548376045742 111.50245129 298.75520872
C 3 2 1 1.545969078081 110.35424027 44.17033705
C 8 3 2 1.537514250991 110.71428048 300.00747266
C 1 2 3 1.348679313733 123.11471418 345.45116329
H 1 2 3 1.103676736824 117.49920707 165.54905881
H 2 1 3 1.115634080644 109.41931337 123.52392269
H 2 1 3 1.112964832369 109.90324844 237.48119183
H 3 2 1 1.112101946387 106.55189679 288.21763411
H 4 3 2 1.109894992572 110.15086447 133.92515498
H 4 3 2 1.112016846357 108.93810595 18.48752105
H 5 4 3 1.109958139118 109.87872287 161.34476904
H 5 4 3 1.112050616413 109.95686763 277.34098924
H 6 5 4 1.109566699063 110.46609739 175.69635122
H 6 5 4 1.111969834991 108.52172818 60.35079846
H 7 6 5 1.110560536603 110.02428957 143.57574693
H 7 6 5 1.110828025890 110.16285524 259.83488285
H 8 3 2 1.111517345483 107.35070315 182.52335048
H 9 8 3 1.115198909936 110.16847424 282.38072105
H 9 8 3 1.113282481310 109.93395041 167.38249380
H 10 1 2 1.103603647320 119.35063885 179.05905925
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.843375598759 0.00000000 0.00000000
C 2 1 0 2.912226119143 112.97519284 0.00000000
C 3 2 1 2.935900662906 112.87290303 169.04933093
C 4 3 2 2.912956583654 113.18573330 256.65862820
C 5 4 3 2.896464269167 111.41096186 38.35877049
C 6 5 4 2.926006678777 111.50245129 298.75520872
C 3 2 1 2.921458169083 110.35424027 44.17033705
C 8 3 2 2.905480861374 110.71428048 300.00747266
C 1 2 3 2.548634545440 123.11471418 345.45116329
H 1 2 3 2.085646772977 117.49920707 165.54905881
H 2 1 3 2.108242878086 109.41931337 123.52392269
H 2 1 3 2.103198729862 109.90324844 237.48119183
H 3 2 1 2.101568111672 106.55189679 288.21763411
H 4 3 2 2.097397573372 110.15086447 133.92515498
H 4 3 2 2.101407295921 108.93810595 18.48752105
H 5 4 3 2.097516903050 109.87872287 161.34476904
H 5 4 3 2.101471112080 109.95686763 277.34098924
H 6 5 4 2.096777188549 110.46609739 175.69635122
H 6 5 4 2.101318457314 108.52172818 60.35079846
H 7 6 5 2.098655269319 110.02428957 143.57574693
H 7 6 5 2.099160750816 110.16285524 259.83488285
H 8 3 2 2.100463376066 107.35070315 182.52335048
H 9 8 3 2.107420524626 110.16847424 282.38072105
H 9 8 3 2.103798999367 109.93395041 167.38249380
H 10 1 2 2.085508653832 119.35063885 179.05905925
************************************************************
* 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5587
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 14079
la=0 lb=0: 1869 shell pairs
la=1 lb=0: 2107 shell pairs
la=1 lb=1: 621 shell pairs
la=2 lb=0: 595 shell pairs
la=2 lb=1: 341 shell pairs
la=2 lb=2: 54 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.78
MB left = 4085.22
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.196136227959 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.402e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110208
Total number of batches ... 1739
Average number of points per batch ... 63
Average number of grid points per atom ... 4239
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: 29.4 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: 13.8 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 -389.8680856211458376 0.00e+00 1.84e-04 1.64e-03 6.54e-03 0.700 0.2
2 -389.8681535195258903 -6.79e-05 1.66e-04 1.50e-03 5.06e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.8682055962266304 -5.21e-05 1.29e-04 1.14e-03 3.68e-03 0.700 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -389.8682425144371564 -3.69e-05 3.18e-04 2.75e-03 2.62e-03 0.2
*** Restarting incremental Fock matrix formation ***
5 -389.8683288836770089 -8.64e-05 2.01e-05 1.11e-04 2.25e-05 0.2
6 -389.8683289240293561 -4.04e-08 2.33e-06 1.46e-05 1.98e-06 0.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86832892350139 Eh -10608.85657 eV
Components:
Nuclear Repulsion : 560.19613622795930 Eh 15243.71184 eV
Electronic Energy : -950.06446515146069 Eh -25852.56842 eV
One Electron Energy: -1636.13348173614213 Eh -44521.45547 eV
Two Electron Energy: 686.06901658468144 Eh 18668.88705 eV
Virial components:
Potential Energy : -774.83384862949276 Eh -21084.30093 eV
Kinetic Energy : 384.96551970599137 Eh 10475.44435 eV
Virial Ratio : 2.01273570999619
DFT components:
N(Alpha) : 38.000081928761 electrons
N(Beta) : 38.000081928761 electrons
N(Total) : 76.000163857522 electrons
E(X) : -57.068968732117 Eh
E(C) : -2.518092684638 Eh
E(XC) : -59.587061416755 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.0352e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4621e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.3294e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6166e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9842e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.1708e-06 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: 16.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.028702542
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.897031465357
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000572244 0.000229929 -0.000260807
2 C : -0.000277994 0.000492892 -0.000273915
3 C : -0.000007046 0.000329072 0.000190447
4 C : 0.000387841 0.000459020 0.000164205
5 C : 0.000579997 0.000052247 0.000041408
6 C : 0.000474360 -0.000269309 -0.000328784
7 C : 0.000212781 -0.000562885 -0.000156969
8 C : -0.000042704 -0.000233438 0.000286288
9 C : -0.000361249 -0.000341818 0.000355721
10 C : -0.000601873 -0.000123486 0.000020480
11 H : -0.000117731 0.000047397 -0.000079102
12 H : -0.000083079 0.000121428 -0.000121704
13 H : -0.000075747 0.000157310 -0.000063948
14 H : -0.000015497 0.000122722 0.000097113
15 H : 0.000100474 0.000123184 0.000084838
16 H : 0.000092380 0.000135655 0.000013399
17 H : 0.000136063 0.000028016 -0.000011295
18 H : 0.000146630 0.000006473 0.000024431
19 H : 0.000101011 -0.000077995 -0.000075501
20 H : 0.000135801 -0.000062981 -0.000121056
21 H : 0.000039126 -0.000154584 -0.000083264
22 H : 0.000058411 -0.000178161 -0.000026120
23 H : 0.000011441 -0.000080122 0.000131380
24 H : -0.000096134 -0.000070055 0.000126010
25 H : -0.000085723 -0.000112871 0.000073390
26 H : -0.000139292 -0.000037640 -0.000006646
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 ... 0.0019612001
RMS gradient ... 0.0002220622
MAX gradient ... 0.0006018733
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000108987 -0.000137546 0.000073787
2 C : -0.000111456 0.000056682 0.000146061
3 C : -0.000067046 0.000379210 -0.000282105
4 C : -0.000097682 -0.000266515 0.000090606
5 C : 0.000156698 -0.000141469 0.000198587
6 C : -0.000065889 0.000004901 -0.000013602
7 C : -0.000096214 0.000041972 0.000003988
8 C : -0.000093237 -0.000260280 0.000170216
9 C : 0.000192234 0.000173305 -0.000093654
10 C : -0.000032607 -0.000039953 -0.000070689
11 H : 0.000002547 0.000010343 0.000005594
12 H : 0.000019683 0.000001105 -0.000048636
13 H : 0.000046620 -0.000030421 -0.000064534
14 H : 0.000029751 -0.000006949 0.000036924
15 H : -0.000010066 0.000123367 -0.000064903
16 H : 0.000035653 -0.000036502 -0.000039734
17 H : -0.000059180 0.000080475 -0.000094709
18 H : -0.000033006 0.000014585 -0.000006590
19 H : -0.000018933 -0.000019142 0.000016354
20 H : -0.000024729 0.000075335 0.000013610
21 H : -0.000001458 -0.000017194 0.000000476
22 H : 0.000112159 0.000017962 0.000042651
23 H : 0.000026482 0.000003236 -0.000059177
24 H : -0.000004539 -0.000027876 0.000029226
25 H : -0.000028945 -0.000018452 -0.000013332
26 H : 0.000014173 0.000019822 0.000023583
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0007992232 0.0001245672 0.0003134841
Norm of the Cartesian gradient ... 0.0008749930
RMS gradient ... 0.0000990734
MAX gradient ... 0.0003792097
-------
TIMINGS
-------
Total SCF gradient time .... 1.472 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.061 sec ( 4.2%)
RI-J Coulomb gradient .... 0.267 sec ( 18.1%)
XC gradient .... 1.093 sec ( 74.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 143
Current Energy .... -389.897031465 Eh
Current gradient norm .... 0.000874993 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 .... 0.999916679
Lowest eigenvalues of augmented Hessian:
-0.000002768 0.002061345 0.003820769 0.006416818 0.013758203
Length of the computed step .... 0.012909795
The final length of the internal step .... 0.012909795
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0010795713
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0017517103 RMS(Int)= 0.0010767369
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001384
Previously predicted energy change .... -0.000013504
Actually observed energy change .... -0.000014636
Ratio of predicted to observed change .... 1.083851526
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000146363 0.0000050000 NO
RMS gradient 0.0000466322 0.0001000000 YES
MAX gradient 0.0001872510 0.0003000000 YES
RMS step 0.0010795713 0.0020000000 YES
MAX step 0.0032156753 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.06
Max(Dihed) 0.18 Max(Improp) 0.00
---------------------------------------------------------------------
Everything but the energy has converged. However, the energy
appears to be close enough to convergence to make sure that the
final evaluation at the new geometry represents the equilibrium energy.
Convergence will therefore be signaled now
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5046 -0.000049 0.0002 1.5048
2. B(C 2,C 1) 1.5411 -0.000098 0.0000 1.5411
3. B(C 3,C 2) 1.5536 -0.000105 0.0000 1.5537
4. B(C 4,C 3) 1.5415 -0.000035 0.0001 1.5416
5. B(C 5,C 4) 1.5327 -0.000015 0.0000 1.5327
6. B(C 6,C 5) 1.5484 -0.000074 0.0002 1.5486
7. B(C 7,C 2) 1.5460 0.000187 -0.0001 1.5458
8. B(C 7,C 6) 1.5467 -0.000080 -0.0000 1.5467
9. B(C 8,C 7) 1.5375 -0.000179 0.0001 1.5376
10. B(C 9,C 8) 1.5067 -0.000027 -0.0000 1.5066
11. B(C 9,C 0) 1.3487 -0.000061 0.0000 1.3487
12. B(H 10,C 0) 1.1037 -0.000002 -0.0000 1.1037
13. B(H 11,C 1) 1.1156 0.000044 -0.0000 1.1156
14. B(H 12,C 1) 1.1130 -0.000029 0.0000 1.1130
15. B(H 13,C 2) 1.1121 0.000016 -0.0000 1.1121
16. B(H 14,C 3) 1.1099 0.000001 -0.0000 1.1099
17. B(H 15,C 3) 1.1120 -0.000005 -0.0000 1.1120
18. B(H 16,C 4) 1.1100 0.000012 -0.0000 1.1099
19. B(H 17,C 4) 1.1121 -0.000017 0.0000 1.1121
20. B(H 18,C 5) 1.1096 -0.000006 -0.0000 1.1096
21. B(H 19,C 5) 1.1120 0.000037 -0.0001 1.1119
22. B(H 20,C 6) 1.1106 0.000010 -0.0000 1.1105
23. B(H 21,C 6) 1.1108 0.000018 -0.0000 1.1108
24. B(H 22,C 7) 1.1115 -0.000038 0.0001 1.1116
25. B(H 23,C 8) 1.1152 0.000015 -0.0000 1.1152
26. B(H 24,C 8) 1.1133 0.000025 -0.0001 1.1132
27. B(H 25,C 9) 1.1036 -0.000023 0.0000 1.1036
28. A(C 1,C 0,H 10) 117.50 -0.000053 -0.00 117.50
29. A(C 9,C 0,H 10) 119.39 -0.000021 0.01 119.40
30. A(C 1,C 0,C 9) 123.11 0.000074 -0.01 123.10
31. A(H 11,C 1,H 12) 104.29 -0.000045 0.02 104.31
32. A(C 2,C 1,H 12) 109.42 0.000015 0.01 109.43
33. A(C 2,C 1,H 11) 110.47 0.000031 0.01 110.48
34. A(C 0,C 1,H 11) 109.42 -0.000020 -0.02 109.40
35. A(C 0,C 1,C 2) 112.98 -0.000050 0.02 112.99
36. A(C 0,C 1,H 12) 109.90 0.000070 -0.02 109.88
37. A(C 7,C 2,H 13) 107.11 0.000029 0.01 107.12
38. A(C 1,C 2,H 13) 106.55 0.000001 -0.01 106.54
39. A(C 3,C 2,H 13) 108.65 -0.000024 -0.00 108.64
40. A(C 1,C 2,C 7) 110.35 0.000001 0.00 110.36
41. A(C 1,C 2,C 3) 112.87 0.000070 -0.01 112.86
42. A(C 3,C 2,C 7) 111.03 -0.000076 0.01 111.04
43. A(H 14,C 3,H 15) 105.64 0.000017 0.04 105.68
44. A(C 4,C 3,H 15) 109.32 -0.000116 0.04 109.36
45. A(C 2,C 3,H 14) 110.15 0.000012 -0.04 110.11
46. A(C 2,C 3,C 4) 113.19 0.000075 -0.00 113.18
47. A(C 4,C 3,H 14) 109.33 0.000005 -0.05 109.28
48. A(C 2,C 3,H 15) 108.94 0.000002 0.02 108.96
49. A(C 5,C 4,H 16) 110.64 0.000018 0.01 110.65
50. A(C 3,C 4,H 16) 109.88 -0.000042 0.03 109.91
51. A(C 3,C 4,C 5) 111.41 -0.000105 0.06 111.47
52. A(H 16,C 4,H 17) 105.75 0.000048 -0.03 105.72
53. A(C 5,C 4,H 17) 109.05 0.000033 -0.04 109.01
54. A(C 3,C 4,H 17) 109.96 0.000058 -0.04 109.91
55. A(C 4,C 5,C 6) 111.50 0.000037 -0.01 111.49
56. A(H 18,C 5,H 19) 105.62 0.000040 -0.01 105.61
57. A(C 6,C 5,H 19) 110.23 0.000001 -0.01 110.22
58. A(C 4,C 5,H 19) 108.52 -0.000032 0.04 108.56
59. A(C 6,C 5,H 18) 110.32 -0.000036 0.01 110.34
60. A(C 4,C 5,H 18) 110.47 -0.000010 -0.02 110.44
61. A(H 20,C 6,H 21) 105.79 0.000061 -0.02 105.77
62. A(C 5,C 6,H 21) 110.16 -0.000066 0.03 110.19
63. A(C 7,C 6,H 20) 109.38 -0.000018 -0.02 109.36
64. A(C 5,C 6,H 20) 110.02 0.000036 -0.01 110.01
65. A(C 7,C 6,H 21) 108.11 0.000011 0.03 108.14
66. A(C 5,C 6,C 7) 113.09 -0.000020 -0.00 113.09
67. A(C 8,C 7,H 22) 107.85 0.000079 -0.03 107.82
68. A(C 6,C 7,H 22) 107.91 -0.000040 0.02 107.93
69. A(C 2,C 7,H 22) 107.35 0.000006 -0.01 107.34
70. A(C 6,C 7,C 8) 111.76 -0.000005 0.02 111.78
71. A(C 2,C 7,C 8) 110.71 0.000011 -0.01 110.71
72. A(C 2,C 7,C 6) 111.06 -0.000048 -0.00 111.06
73. A(H 23,C 8,H 24) 104.80 0.000011 0.02 104.82
74. A(C 7,C 8,C 9) 112.72 0.000004 -0.01 112.71
75. A(C 9,C 8,H 24) 109.75 -0.000062 0.03 109.77
76. A(C 7,C 8,H 24) 109.93 0.000029 0.01 109.94
77. A(C 9,C 8,H 23) 109.17 0.000012 -0.02 109.15
78. A(C 7,C 8,H 23) 110.17 0.000007 -0.02 110.14
79. A(C 0,C 9,C 8) 123.19 -0.000017 -0.00 123.18
80. A(C 8,C 9,H 25) 117.46 0.000010 0.01 117.47
81. A(C 0,C 9,H 25) 119.35 0.000008 -0.00 119.35
82. D(C 2,C 1,C 0,H 10) 165.55 -0.000017 0.05 165.60
83. D(H 11,C 1,C 0,H 10) -70.93 -0.000027 0.06 -70.87
84. D(H 11,C 1,C 0,C 9) 108.98 -0.000021 0.05 109.02
85. D(C 2,C 1,C 0,C 9) -14.55 -0.000011 0.04 -14.51
86. D(H 12,C 1,C 0,C 9) -137.07 -0.000047 0.04 -137.03
87. D(C 7,C 2,C 1,H 12) 166.96 0.000031 -0.04 166.92
88. D(C 3,C 2,C 1,C 0) 169.05 -0.000083 -0.02 169.03
89. D(C 3,C 2,C 1,H 11) 46.11 -0.000044 -0.01 46.10
90. D(C 7,C 2,C 1,H 11) -78.77 0.000003 -0.02 -78.79
91. D(C 3,C 2,C 1,H 12) -68.16 -0.000016 -0.03 -68.20
92. D(C 7,C 2,C 1,C 0) 44.17 -0.000036 -0.03 44.14
93. D(H 14,C 3,C 2,C 1) 133.93 -0.000057 0.14 134.06
94. D(C 4,C 3,C 2,C 7) 21.17 0.000007 0.05 21.22
95. D(C 4,C 3,C 2,C 1) -103.34 0.000012 0.04 -103.30
96. D(C 4,C 3,C 2,H 13) 138.71 -0.000017 0.06 138.77
97. D(H 14,C 3,C 2,H 13) 15.98 -0.000086 0.15 16.13
98. D(H 14,C 3,C 2,C 7) -101.56 -0.000062 0.14 -101.42
99. D(H 16,C 4,C 3,H 14) -75.47 -0.000001 -0.11 -75.58
100. D(C 5,C 4,C 3,H 15) -83.26 0.000036 -0.14 -83.40
101. D(H 16,C 4,C 3,C 2) 161.34 -0.000073 -0.03 161.32
102. D(C 5,C 4,C 3,H 14) 161.55 0.000078 -0.18 161.36
103. D(C 5,C 4,C 3,C 2) 38.36 0.000005 -0.09 38.26
104. D(H 16,C 4,C 3,H 15) 39.73 -0.000042 -0.07 39.65
105. D(H 18,C 5,C 4,H 17) -62.76 -0.000018 0.10 -62.66
106. D(H 18,C 5,C 4,H 16) 53.15 0.000069 0.05 53.20
107. D(H 18,C 5,C 4,C 3) 175.70 -0.000045 0.14 175.83
108. D(C 6,C 5,C 4,H 17) 60.30 -0.000045 0.09 60.39
109. D(C 6,C 5,C 4,H 16) 176.21 0.000042 0.04 176.25
110. D(C 6,C 5,C 4,C 3) -61.24 -0.000072 0.13 -61.12
111. D(C 7,C 6,C 5,H 18) 144.08 0.000028 -0.13 143.95
112. D(C 7,C 6,C 5,C 4) 20.94 0.000040 -0.10 20.84
113. D(H 20,C 6,C 5,H 19) 22.98 0.000045 -0.17 22.81
114. D(H 20,C 6,C 5,H 18) -93.28 0.000018 -0.16 -93.45
115. D(H 20,C 6,C 5,C 4) 143.58 0.000030 -0.13 143.45
116. D(C 7,C 6,C 5,H 19) -99.66 0.000055 -0.14 -99.80
117. D(C 8,C 7,C 6,H 20) 39.76 -0.000004 0.09 39.86
118. D(C 8,C 7,C 6,C 5) 162.76 0.000017 0.06 162.82
119. D(C 2,C 7,C 6,H 21) 160.83 -0.000047 0.10 160.94
120. D(C 2,C 7,C 6,H 20) -84.42 0.000022 0.08 -84.34
121. D(C 2,C 7,C 6,C 5) 38.58 0.000042 0.05 38.63
122. D(C 8,C 7,C 2,H 13) 55.61 0.000028 -0.04 55.57
123. D(C 8,C 7,C 2,C 3) 174.08 -0.000026 -0.03 174.05
124. D(C 8,C 7,C 2,C 1) -59.99 0.000010 -0.03 -60.02
125. D(C 6,C 7,C 2,H 13) -179.62 -0.000005 -0.01 -179.63
126. D(C 6,C 7,C 2,C 3) -61.15 -0.000060 -0.00 -61.15
127. D(C 8,C 7,C 6,H 21) -74.99 -0.000072 0.11 -74.87
128. D(C 6,C 7,C 2,C 1) 64.78 -0.000024 -0.00 64.78
129. D(H 23,C 8,C 7,H 22) 39.56 0.000004 0.10 39.66
130. D(H 23,C 8,C 7,C 6) 158.01 0.000002 0.12 158.13
131. D(H 23,C 8,C 7,C 2) -77.62 -0.000057 0.14 -77.48
132. D(C 9,C 8,C 7,H 22) 161.77 0.000027 0.05 161.82
133. D(C 9,C 8,C 7,C 6) -79.78 0.000025 0.07 -79.71
134. D(C 9,C 8,C 7,C 2) 44.60 -0.000033 0.08 44.68
135. D(H 25,C 9,C 8,H 23) -71.83 0.000024 -0.15 -71.98
136. D(H 25,C 9,C 8,C 7) 165.40 0.000004 -0.10 165.30
137. D(C 0,C 9,C 8,H 24) -137.68 0.000007 -0.10 -137.78
138. D(C 0,C 9,C 8,H 23) 107.98 0.000021 -0.13 107.85
139. D(C 0,C 9,C 8,C 7) -14.79 0.000001 -0.08 -14.87
140. D(H 25,C 9,C 0,H 10) -1.04 -0.000005 0.03 -1.01
141. D(H 25,C 9,C 0,C 1) 179.06 -0.000011 0.04 179.10
142. D(C 8,C 9,C 0,H 10) 179.15 -0.000002 0.00 179.15
143. D(C 8,C 9,C 0,C 1) -0.75 -0.000008 0.01 -0.74
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.612 %)
Internal coordinates : 0.000 s ( 1.347 %)
B/P matrices and projection : 0.002 s (39.755 %)
Hessian update/contruction : 0.001 s (13.694 %)
Making the step : 0.001 s (29.918 %)
Converting the step to Cartesian: 0.000 s ( 3.286 %)
Storing new data : 0.000 s ( 0.837 %)
Checking convergence : 0.000 s ( 1.122 %)
Final printing : 0.000 s ( 9.429 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 28 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.282562 0.600196 -0.708633
C -0.940355 1.280292 -0.686940
C -0.093078 0.900571 0.543037
C 1.380574 1.380150 0.432748
C 2.362883 0.246297 0.077942
C 1.752132 -0.728866 -0.934656
C 0.480008 -1.409251 -0.371740
C -0.163326 -0.622975 0.794548
C -1.613627 -1.065583 1.049531
C -2.588257 -0.451575 0.078385
H -3.040882 0.991649 -1.408477
H -0.390005 1.043928 -1.628109
H -1.075092 2.384674 -0.717035
H -0.564458 1.398982 1.418332
H 1.698816 1.856751 1.383236
H 1.444062 2.177869 -0.339351
H 3.309247 0.674649 -0.313026
H 2.642644 -0.313899 0.996948
H 2.497938 -1.493807 -1.234282
H 1.508934 -0.168109 -1.863499
H -0.268063 -1.544842 -1.181245
H 0.720529 -2.431136 -0.008703
H 0.423599 -0.834332 1.714574
H -1.918329 -0.802286 2.089477
H -1.685486 -2.175562 1.004213
H -3.597849 -0.893783 0.022215
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.313417 1.134206 -1.339122
1 C 6.0000 0 12.011 -1.777013 2.419402 -1.298128
2 C 6.0000 0 12.011 -0.175892 1.701832 1.026192
3 C 6.0000 0 12.011 2.608907 2.608105 0.817776
4 C 6.0000 0 12.011 4.465203 0.465433 0.147288
5 C 6.0000 0 12.011 3.311050 -1.377358 -1.766243
6 C 6.0000 0 12.011 0.907084 -2.663099 -0.702486
7 C 6.0000 0 12.011 -0.308642 -1.177252 1.501478
8 C 6.0000 0 12.011 -3.049312 -2.013659 1.983326
9 C 6.0000 0 12.011 -4.891096 -0.853354 0.148126
10 H 1.0000 0 1.008 -5.746434 1.873945 -2.661636
11 H 1.0000 0 1.008 -0.737003 1.972738 -3.076679
12 H 1.0000 0 1.008 -2.031629 4.506381 -1.355000
13 H 1.0000 0 1.008 -1.066672 2.643694 2.680259
14 H 1.0000 0 1.008 3.210298 3.508750 2.613937
15 H 1.0000 0 1.008 2.728883 4.115576 -0.641281
16 H 1.0000 0 1.008 6.253571 1.274903 -0.591534
17 H 1.0000 0 1.008 4.993873 -0.593182 1.883959
18 H 1.0000 0 1.008 4.720418 -2.822886 -2.332454
19 H 1.0000 0 1.008 2.851472 -0.317680 -3.521502
20 H 1.0000 0 1.008 -0.506566 -2.919328 -2.232230
21 H 1.0000 0 1.008 1.361603 -4.594181 -0.016447
22 H 1.0000 0 1.008 0.800487 -1.576659 3.240076
23 H 1.0000 0 1.008 -3.625116 -1.516101 3.948539
24 H 1.0000 0 1.008 -3.185108 -4.111217 1.897687
25 H 1.0000 0 1.008 -6.798950 -1.689006 0.041980
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504832747879 0.00000000 0.00000000
C 2 1 0 1.541074392359 112.98731299 0.00000000
C 3 2 1 1.553644119989 112.87818084 169.02679745
C 4 3 2 1.541571546493 113.18514104 256.70164904
C 5 4 3 1.532746862716 111.47493062 38.27175542
C 6 5 4 1.548579184178 111.51324622 298.88602962
C 3 2 1 1.545763177165 110.34892876 44.13890235
C 8 3 2 1.537624665220 110.70528299 299.97896836
C 1 2 3 1.348728850792 123.10552754 345.49368995
H 1 2 3 1.103660407440 117.49591311 165.60290411
H 2 1 3 1.115594494561 109.39597424 123.52594463
H 2 1 3 1.112977334621 109.88200260 237.47654385
H 3 2 1 1.112094493188 106.54162414 288.18093720
H 4 3 2 1.109888527671 110.10427218 134.06375720
H 4 3 2 1.111991270686 108.95857823 18.59805978
H 5 4 3 1.109930678110 109.90884078 161.32637956
H 5 4 3 1.112051212018 109.91442369 277.28840023
H 6 5 4 1.109565609512 110.43702440 175.83317898
H 6 5 4 1.111909951707 108.55221271 60.49282251
H 7 6 5 1.110537873779 110.00065392 143.44225846
H 7 6 5 1.110807901903 110.18892402 259.67258044
H 8 3 2 1.111576454227 107.34256934 182.54110135
H 9 8 3 1.115193022757 110.14453707 282.51641713
H 9 8 3 1.113225938309 109.94673924 167.49782654
H 10 1 2 1.103621268301 119.34782091 179.09804195
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.843721770847 0.00000000 0.00000000
C 2 1 0 2.912208553558 112.98731299 0.00000000
C 3 2 1 2.935961896356 112.87818084 169.02679745
C 4 3 2 2.913148038716 113.18514104 256.70164904
C 5 4 3 2.896471803160 111.47493062 38.27175542
C 6 5 4 2.926390554787 111.51324622 298.88602962
C 3 2 1 2.921069072743 110.34892876 44.13890235
C 8 3 2 2.905689514029 110.70528299 299.97896836
C 1 2 3 2.548728156916 123.10552754 345.49368995
H 1 2 3 2.085615914913 117.49591311 165.60290411
H 2 1 3 2.108168071230 109.39597424 123.52594463
H 2 1 3 2.103222355695 109.88200260 237.47654385
H 3 2 1 2.101554027168 106.54162414 288.18093720
H 4 3 2 2.097385356480 110.10427218 134.06375720
H 4 3 2 2.101358964907 108.95857823 18.59805978
H 5 4 3 2.097465009266 109.90884078 161.32637956
H 5 4 3 2.101472237610 109.91442369 277.28840023
H 6 5 4 2.096775129595 110.43702440 175.83317898
H 6 5 4 2.101205294307 108.55221271 60.49282251
H 7 6 5 2.098612442790 110.00065392 143.44225846
H 7 6 5 2.099122721992 110.18892402 259.67258044
H 8 3 2 2.100575075404 107.34256934 182.54110135
H 9 8 3 2.107409399471 110.14453707 282.51641713
H 9 8 3 2.103692148582 109.94673924 167.49782654
H 10 1 2 2.085541952659 119.34782091 179.09804195
---------------------
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
Atom 24H basis set group => 2
Atom 25H 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
Atom 24H basis set group => 2
Atom 25H 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 ... 26
Number of basis functions ... 220
Number of shells ... 108
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 ... 666
# of shells in Aux-J ... 230
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 = 108
=> 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 ... 5886
Shell pairs after pre-screening ... 5587
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 14081
la=0 lb=0: 1869 shell pairs
la=1 lb=0: 2107 shell pairs
la=1 lb=1: 621 shell pairs
la=2 lb=0: 595 shell pairs
la=2 lb=1: 341 shell pairs
la=2 lb=2: 54 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.78
MB left = 4085.22
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.173220104424 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.405e-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 ... 110208
Total number of batches ... 1738
Average number of points per batch ... 63
Average number of grid points per atom ... 4239
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: 29.4 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 .... 666
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 76
Basis Dimension Dim .... 220
Nuclear Repulsion ENuc .... 560.1732201044 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -389.8683295934674788 0.00e+00 7.48e-05 6.05e-04 3.13e-05 0.3
*** Restarting incremental Fock matrix formation ***
2 -389.8683326932515456 -3.10e-06 3.22e-05 1.77e-04 3.10e-05 0.2
3 -389.8683329337947043 -2.41e-07 6.22e-06 6.93e-05 1.23e-05 0.2
4 -389.8683329193568170 1.44e-08 4.19e-06 4.22e-05 3.34e-05 0.3
5 -389.8683329376337952 -1.83e-08 2.75e-06 2.79e-05 8.74e-06 0.2
6 -389.8683329414575383 -3.82e-09 1.88e-06 2.09e-05 1.28e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.86833293801897 Eh -10608.85668 eV
Components:
Nuclear Repulsion : 560.17322010442376 Eh 15243.08826 eV
Electronic Energy : -950.04155304244273 Eh -25851.94495 eV
One Electron Energy: -1636.08826145681792 Eh -44520.22496 eV
Two Electron Energy: 686.04670841437519 Eh 18668.28001 eV
Virial components:
Potential Energy : -774.83328879940723 Eh -21084.28569 eV
Kinetic Energy : 384.96495586138826 Eh 10475.42901 eV
Virial Ratio : 2.01273720374276
DFT components:
N(Alpha) : 38.000082305864 electrons
N(Beta) : 38.000082305864 electrons
N(Total) : 76.000164611728 electrons
E(X) : -57.068844672437 Eh
E(C) : -2.518066006249 Eh
E(XC) : -59.586910678687 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.8237e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0874e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.8807e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.3986e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2787e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7352e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.895308 -269.2650
1 2.0000 -9.894936 -269.2549
2 2.0000 -9.894507 -269.2432
3 2.0000 -9.893653 -269.2200
4 2.0000 -9.890268 -269.1279
5 2.0000 -9.889652 -269.1111
6 2.0000 -9.889606 -269.1099
7 2.0000 -9.888655 -269.0840
8 2.0000 -9.888081 -269.0684
9 2.0000 -9.887302 -269.0472
10 2.0000 -0.763857 -20.7856
11 2.0000 -0.710536 -19.3347
12 2.0000 -0.676254 -18.4018
13 2.0000 -0.649997 -17.6873
14 2.0000 -0.631935 -17.1958
15 2.0000 -0.558374 -15.1941
16 2.0000 -0.533672 -14.5220
17 2.0000 -0.528533 -14.3821
18 2.0000 -0.470804 -12.8112
19 2.0000 -0.443974 -12.0811
20 2.0000 -0.438207 -11.9242
21 2.0000 -0.406842 -11.0707
22 2.0000 -0.396705 -10.7949
23 2.0000 -0.379371 -10.3232
24 2.0000 -0.372471 -10.1354
25 2.0000 -0.361105 -9.8262
26 2.0000 -0.345108 -9.3909
27 2.0000 -0.338123 -9.2008
28 2.0000 -0.328704 -8.9445
29 2.0000 -0.316151 -8.6029
30 2.0000 -0.306455 -8.3391
31 2.0000 -0.298621 -8.1259
32 2.0000 -0.293261 -7.9800
33 2.0000 -0.284719 -7.7476
34 2.0000 -0.253093 -6.8870
35 2.0000 -0.247575 -6.7369
36 2.0000 -0.244731 -6.6595
37 2.0000 -0.205745 -5.5986
38 0.0000 -0.011624 -0.3163
39 0.0000 0.025022 0.6809
40 0.0000 0.042552 1.1579
41 0.0000 0.054668 1.4876
42 0.0000 0.063129 1.7178
43 0.0000 0.078160 2.1268
44 0.0000 0.084051 2.2871
45 0.0000 0.090015 2.4494
46 0.0000 0.095708 2.6044
47 0.0000 0.106617 2.9012
48 0.0000 0.114010 3.1024
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.058460
1 C : 0.079887
2 C : -0.146300
3 C : 0.068173
4 C : -0.015496
5 C : -0.007046
6 C : 0.021373
7 C : -0.101372
8 C : 0.132606
9 C : -0.108426
10 H : -0.004319
11 H : 0.021720
12 H : 0.017853
13 H : 0.006166
14 H : 0.006526
15 H : 0.001000
16 H : 0.013348
17 H : 0.007761
18 H : 0.011013
19 H : 0.008582
20 H : 0.013881
21 H : 0.006903
22 H : -0.005680
23 H : 0.020825
24 H : 0.011270
25 H : -0.001787
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.165051 s : 3.165051
pz : 0.953140 p : 2.861783
px : 0.923363
py : 0.985279
dz2 : 0.004867 d : 0.031626
dxz : 0.007197
dyz : 0.004292
dx2y2 : 0.007631
dxy : 0.007639
1 C s : 2.933682 s : 2.933682
pz : 1.000030 p : 2.953559
px : 0.957921
py : 0.995608
dz2 : 0.007919 d : 0.032872
dxz : 0.008259
dyz : 0.003119
dx2y2 : 0.008510
dxy : 0.005066
2 C s : 3.137989 s : 3.137989
pz : 1.003611 p : 2.969367
px : 0.990841
py : 0.974914
dz2 : 0.007040 d : 0.038944
dxz : 0.008474
dyz : 0.007436
dx2y2 : 0.008511
dxy : 0.007483
3 C s : 2.968141 s : 2.968141
pz : 0.974806 p : 2.932614
px : 0.954056
py : 1.003751
dz2 : 0.004277 d : 0.031071
dxz : 0.005006
dyz : 0.007895
dx2y2 : 0.007218
dxy : 0.006675
4 C s : 3.004375 s : 3.004375
pz : 0.997984 p : 2.978196
px : 1.002795
py : 0.977417
dz2 : 0.005769 d : 0.032925
dxz : 0.005226
dyz : 0.008701
dx2y2 : 0.005719
dxy : 0.007510
5 C s : 2.994545 s : 2.994545
pz : 1.025788 p : 2.980279
px : 0.981674
py : 0.972817
dz2 : 0.006052 d : 0.032222
dxz : 0.005710
dyz : 0.007567
dx2y2 : 0.004504
dxy : 0.008390
6 C s : 3.005157 s : 3.005157
pz : 0.968608 p : 2.942389
px : 0.967065
py : 1.006716
dz2 : 0.005270 d : 0.031081
dxz : 0.008572
dyz : 0.005355
dx2y2 : 0.007112
dxy : 0.004772
7 C s : 3.061079 s : 3.061079
pz : 1.021175 p : 3.000417
px : 0.992791
py : 0.986452
dz2 : 0.007572 d : 0.039876
dxz : 0.008852
dyz : 0.006719
dx2y2 : 0.009339
dxy : 0.007395
8 C s : 2.917399 s : 2.917399
pz : 0.986055 p : 2.917377
px : 0.957410
py : 0.973912
dz2 : 0.008383 d : 0.032618
dxz : 0.007511
dyz : 0.002722
dx2y2 : 0.008881
dxy : 0.005120
9 C s : 3.185827 s : 3.185827
pz : 0.995932 p : 2.890871
px : 0.906417
py : 0.988521
dz2 : 0.007547 d : 0.031728
dxz : 0.004902
dyz : 0.005314
dx2y2 : 0.007159
dxy : 0.006806
10 H s : 0.982193 s : 0.982193
pz : 0.008354 p : 0.022126
px : 0.008336
py : 0.005436
11 H s : 0.955849 s : 0.955849
pz : 0.010219 p : 0.022432
px : 0.006468
py : 0.005745
12 H s : 0.960237 s : 0.960237
pz : 0.004686 p : 0.021909
px : 0.004449
py : 0.012775
13 H s : 0.973249 s : 0.973249
pz : 0.009358 p : 0.020585
px : 0.005355
py : 0.005871
14 H s : 0.971637 s : 0.971637
pz : 0.010862 p : 0.021836
px : 0.004773
py : 0.006201
15 H s : 0.977051 s : 0.977051
pz : 0.008970 p : 0.021950
px : 0.004189
py : 0.008791
16 H s : 0.965140 s : 0.965140
pz : 0.005686 p : 0.021513
px : 0.010355
py : 0.005472
17 H s : 0.970345 s : 0.970345
pz : 0.010057 p : 0.021895
px : 0.005505
py : 0.006333
18 H s : 0.967347 s : 0.967347
pz : 0.005205 p : 0.021640
px : 0.008076
py : 0.008359
19 H s : 0.969454 s : 0.969454
pz : 0.010215 p : 0.021964
px : 0.004983
py : 0.006766
20 H s : 0.963943 s : 0.963943
pz : 0.008843 p : 0.022176
px : 0.008393
py : 0.004940
21 H s : 0.971291 s : 0.971291
pz : 0.005507 p : 0.021806
px : 0.004904
py : 0.011395
22 H s : 0.985149 s : 0.985149
pz : 0.009994 p : 0.020530
px : 0.006184
py : 0.004352
23 H s : 0.956961 s : 0.956961
pz : 0.011766 p : 0.022214
px : 0.004718
py : 0.005731
24 H s : 0.966684 s : 0.966684
pz : 0.004997 p : 0.022046
px : 0.004104
py : 0.012945
25 H s : 0.979664 s : 0.979664
pz : 0.004351 p : 0.022123
px : 0.011987
py : 0.005785
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.050601
1 C : -0.046237
2 C : -0.036828
3 C : -0.040034
4 C : -0.046772
5 C : -0.049427
6 C : -0.043170
7 C : -0.038175
8 C : -0.041078
9 C : -0.049998
10 H : 0.025767
11 H : 0.032091
12 H : 0.034100
13 H : 0.027939
14 H : 0.027016
15 H : 0.024217
16 H : 0.027326
17 H : 0.023029
18 H : 0.027174
19 H : 0.021465
20 H : 0.027665
21 H : 0.025877
22 H : 0.024372
23 H : 0.035907
24 H : 0.032683
25 H : 0.025692
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.880290 s : 2.880290
pz : 1.025157 p : 3.085879
px : 1.020353
py : 1.040369
dz2 : 0.012042 d : 0.084432
dxz : 0.018294
dyz : 0.013182
dx2y2 : 0.019472
dxy : 0.021443
1 C s : 2.844437 s : 2.844437
pz : 1.038246 p : 3.115108
px : 1.032567
py : 1.044295
dz2 : 0.020483 d : 0.086692
dxz : 0.023060
dyz : 0.006981
dx2y2 : 0.022648
dxy : 0.013520
2 C s : 2.850678 s : 2.850678
pz : 1.041432 p : 3.088616
px : 1.016890
py : 1.030295
dz2 : 0.018176 d : 0.097534
dxz : 0.021372
dyz : 0.016857
dx2y2 : 0.024484
dxy : 0.016645
3 C s : 2.851918 s : 2.851918
pz : 1.059121 p : 3.106570
px : 1.015345
py : 1.032105
dz2 : 0.012423 d : 0.081546
dxz : 0.010358
dyz : 0.021608
dx2y2 : 0.018094
dxy : 0.019064
4 C s : 2.847945 s : 2.847945
pz : 1.049620 p : 3.114421
px : 1.033112
py : 1.031689
dz2 : 0.013768 d : 0.084406
dxz : 0.013420
dyz : 0.022998
dx2y2 : 0.012365
dxy : 0.021856
5 C s : 2.848625 s : 2.848625
pz : 1.040798 p : 3.117980
px : 1.035371
py : 1.041811
dz2 : 0.014093 d : 0.082822
dxz : 0.014653
dyz : 0.021659
dx2y2 : 0.009667
dxy : 0.022749
6 C s : 2.850657 s : 2.850657
pz : 1.043481 p : 3.110945
px : 1.028138
py : 1.039326
dz2 : 0.012013 d : 0.081568
dxz : 0.024131
dyz : 0.014849
dx2y2 : 0.017651
dxy : 0.012923
7 C s : 2.848103 s : 2.848103
pz : 1.041231 p : 3.090818
px : 1.020797
py : 1.028789
dz2 : 0.019115 d : 0.099254
dxz : 0.022003
dyz : 0.016307
dx2y2 : 0.025631
dxy : 0.016199
8 C s : 2.842804 s : 2.842804
pz : 1.043667 p : 3.111767
px : 1.024435
py : 1.043665
dz2 : 0.022558 d : 0.086507
dxz : 0.019287
dyz : 0.006703
dx2y2 : 0.024778
dxy : 0.013182
9 C s : 2.880712 s : 2.880712
pz : 1.023622 p : 3.084990
px : 1.021076
py : 1.040292
dz2 : 0.016550 d : 0.084296
dxz : 0.014145
dyz : 0.015220
dx2y2 : 0.018817
dxy : 0.019564
10 H s : 0.907557 s : 0.907557
pz : 0.024380 p : 0.066676
px : 0.026531
py : 0.015765
11 H s : 0.902290 s : 0.902290
pz : 0.032204 p : 0.065619
px : 0.019321
py : 0.014095
12 H s : 0.901359 s : 0.901359
pz : 0.012966 p : 0.064541
px : 0.012878
py : 0.038698
13 H s : 0.906238 s : 0.906238
pz : 0.029286 p : 0.065823
px : 0.017586
py : 0.018951
14 H s : 0.908221 s : 0.908221
pz : 0.031883 p : 0.064764
px : 0.015121
py : 0.017760
15 H s : 0.910872 s : 0.910872
pz : 0.025564 p : 0.064910
px : 0.012716
py : 0.026631
16 H s : 0.908197 s : 0.908197
pz : 0.015980 p : 0.064477
px : 0.031772
py : 0.016725
17 H s : 0.912425 s : 0.912425
pz : 0.030819 p : 0.064546
px : 0.014287
py : 0.019440
18 H s : 0.908173 s : 0.908173
pz : 0.014757 p : 0.064653
px : 0.024659
py : 0.025238
19 H s : 0.913499 s : 0.913499
pz : 0.031250 p : 0.065035
px : 0.014209
py : 0.019576
20 H s : 0.906292 s : 0.906292
pz : 0.027179 p : 0.066043
px : 0.025475
py : 0.013389
21 H s : 0.909271 s : 0.909271
pz : 0.015783 p : 0.064852
px : 0.013827
py : 0.035242
22 H s : 0.909539 s : 0.909539
pz : 0.030992 p : 0.066089
px : 0.020628
py : 0.014470
23 H s : 0.899684 s : 0.899684
pz : 0.035657 p : 0.064408
px : 0.014719
py : 0.014033
24 H s : 0.902770 s : 0.902770
pz : 0.012606 p : 0.064547
px : 0.012773
py : 0.039168
25 H s : 0.907666 s : 0.907666
pz : 0.013286 p : 0.066642
px : 0.036598
py : 0.016757
*****************************
* 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 6.0585 6.0000 -0.0585 4.0027 4.0027 -0.0000
1 C 5.9201 6.0000 0.0799 3.9109 3.9109 -0.0000
2 C 6.1463 6.0000 -0.1463 4.1714 4.1714 0.0000
3 C 5.9318 6.0000 0.0682 4.0190 4.0190 -0.0000
4 C 6.0155 6.0000 -0.0155 4.2049 4.2049 0.0000
5 C 6.0070 6.0000 -0.0070 4.1166 4.1166 0.0000
6 C 5.9786 6.0000 0.0214 4.0432 4.0432 0.0000
7 C 6.1014 6.0000 -0.1014 4.2096 4.2096 0.0000
8 C 5.8674 6.0000 0.1326 3.9263 3.9263 0.0000
9 C 6.1084 6.0000 -0.1084 4.0365 4.0365 -0.0000
10 H 1.0043 1.0000 -0.0043 0.9798 0.9798 -0.0000
11 H 0.9783 1.0000 0.0217 0.9969 0.9969 -0.0000
12 H 0.9821 1.0000 0.0179 0.9782 0.9782 -0.0000
13 H 0.9938 1.0000 0.0062 0.9674 0.9674 0.0000
14 H 0.9935 1.0000 0.0065 0.9725 0.9725 -0.0000
15 H 0.9990 1.0000 0.0010 0.9891 0.9891 -0.0000
16 H 0.9867 1.0000 0.0133 0.9739 0.9739 0.0000
17 H 0.9922 1.0000 0.0078 0.9719 0.9719 0.0000
18 H 0.9890 1.0000 0.0110 0.9731 0.9731 -0.0000
19 H 0.9914 1.0000 0.0086 0.9834 0.9834 -0.0000
20 H 0.9861 1.0000 0.0139 0.9899 0.9899 -0.0000
21 H 0.9931 1.0000 0.0069 0.9740 0.9740 0.0000
22 H 1.0057 1.0000 -0.0057 0.9667 0.9667 0.0000
23 H 0.9792 1.0000 0.0208 0.9800 0.9800 0.0000
24 H 0.9887 1.0000 0.0113 0.9843 0.9843 0.0000
25 H 1.0018 1.0000 -0.0018 0.9798 0.9798 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0380 B( 0-C , 9-C ) : 1.9100 B( 0-C , 10-H ) : 0.9543
B( 1-C , 2-C ) : 1.0379 B( 1-C , 11-H ) : 0.9000 B( 1-C , 12-H ) : 0.9106
B( 2-C , 3-C ) : 1.0422 B( 2-C , 7-C ) : 1.0731 B( 2-C , 13-H ) : 0.9114
B( 3-C , 4-C ) : 1.1159 B( 3-C , 14-H ) : 0.9220 B( 3-C , 15-H ) : 0.9225
B( 4-C , 5-C ) : 1.1424 B( 4-C , 16-H ) : 0.9310 B( 4-C , 17-H ) : 0.9149
B( 5-C , 6-C ) : 1.0911 B( 5-C , 18-H ) : 0.9282 B( 5-C , 19-H ) : 0.9181
B( 6-C , 7-C ) : 1.0596 B( 6-C , 20-H ) : 0.9258 B( 6-C , 21-H ) : 0.9227
B( 7-C , 8-C ) : 1.0637 B( 7-C , 22-H ) : 0.8790 B( 8-C , 9-C ) : 1.0364
B( 8-C , 23-H ) : 0.9029 B( 8-C , 24-H ) : 0.9144 B( 9-C , 25-H ) : 0.9525
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.366 sec
Sum of individual times .... 2.127 sec ( 89.9%)
SCF preparation .... 0.589 sec ( 24.9%)
Fock matrix formation .... 1.303 sec ( 55.1%)
Startup .... 0.003 sec ( 0.2% of F)
Split-RI-J .... 0.463 sec ( 35.5% of F)
XC integration .... 0.895 sec ( 68.6% of F)
Basis function eval. .... 0.248 sec ( 27.7% of XC)
Density eval. .... 0.162 sec ( 18.1% of XC)
XC-Functional eval. .... 0.033 sec ( 3.7% of XC)
XC-Potential eval. .... 0.168 sec ( 18.8% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.010 sec ( 0.4%)
Total Energy calculation .... 0.005 sec ( 0.2%)
Population analysis .... 0.115 sec ( 4.9%)
Orbital Transformation .... 0.014 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.014 sec ( 0.6%)
SOSCF solution .... 0.076 sec ( 3.2%)
Finished LeanSCF after 2.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 16.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.028700479
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.897033417504
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 26
Number of basis functions ... 220
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 ... -0.260310 0.019727 0.044781
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 : -389.8683329380189662 Eh
Basis : AO
X Y Z
Electronic contribution: -3.554121628 0.274893690 0.485714588
Nuclear contribution : 3.667899745 -0.277961630 -0.416443062
-----------------------------------------
Total Dipole Moment : 0.113778118 -0.003067940 0.069271525
-----------------------------------------
Magnitude (a.u.) : 0.133241948
Magnitude (Debye) : 0.338674116
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.077044 0.037410 0.032305
Rotational constants in MHz : 2309.729540 1121.538545 968.478209
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.110336 0.020481 -0.071832
x,y,z [Debye]: -0.280453 0.052058 -0.182583
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 12.9 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
Extension of the D3 dispersion coefficient model
J. Chem. Phys. 2017 147 , 034112
doi.org/10.1063/1.4993215
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
A generally applicable atomic-charge dependent London dispersion correction
J. Chem. Phys. 2019 150 , 154122
doi.org/10.1063/1.5090222
4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
Extension and evaluation of the D4 London-dispersion model for periodic systems
Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
doi.org/10.1039/D0CP00502A
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
doi.org/10.1039/D4CP01514B
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 197.503 sec (= 3.292 min)
Startup calculation ... 34.834 sec (= 0.581 min) 17.6 %
SCF iterations ... 102.813 sec (= 1.714 min) 52.1 %
Property calculations ... 0.608 sec (= 0.010 min) 0.3 %
SCF Gradient evaluation ... 59.079 sec (= 0.985 min) 29.9 %
Geometry relaxation ... 0.169 sec (= 0.003 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 3 minutes 36 seconds 483 msec
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