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*****************
* O R C A *
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,#####'' ,,,,##########,,,, '''####''' '####
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,#'' '''#######################'''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 13:29:31 2026
* Host name: algochem-pc1
* Process ID: 49767
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,10}
***********************************
***************************************
The coordinates will be read from file: orca.xyz
***************************************
Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)
Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !PBE D4 DEF2-SVP OPT
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> * xyzfile 0 1 orca.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... (2022) Redundant Internals
Initial Hessian InHess .... Almloef's Model
Max. no of cycles MaxIter .... 72
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in redundant internal coordinates (2022)
Making redundant internal coordinates ... (2022 redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
The number of degrees of freedom .... 116
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.5078 0.405381
2. B(C 2,C 1) 1.5272 0.377419
3. B(C 3,C 2) 1.5164 0.392779
4. B(C 4,C 3) 1.4877 0.436376
5. B(C 5,C 4) 1.3245 0.794776
6. B(C 6,C 3) 1.5009 0.415732
7. B(C 7,C 6) 1.3259 0.790649
8. B(C 8,C 7) 1.4895 0.433522
9. B(C 8,C 1) 1.5023 0.413598
10. B(C 9,C 0) 1.3407 0.748943
11. B(H 10,C 0) 1.0834 0.368942
12. B(H 11,C 1) 1.1020 0.344613
13. B(H 12,C 2) 1.1067 0.338706
14. B(H 13,C 2) 1.1103 0.334186
15. B(H 14,C 3) 1.1071 0.338123
16. B(H 15,C 4) 1.0834 0.368902
17. B(H 16,C 5) 1.0766 0.378276
18. B(H 17,C 5) 1.0800 0.373634
19. B(H 18,C 6) 1.0784 0.375799
20. B(H 19,C 7) 1.0857 0.365858
21. B(H 20,C 8) 1.1291 0.311922
22. B(H 21,C 8) 1.1111 0.333288
23. B(H 22,C 9) 1.0886 0.361891
24. B(H 23,C 9) 1.0814 0.371637
25. A(C 9,C 0,H 10) 120.7443 0.365956
26. A(C 1,C 0,C 9) 120.9765 0.416121
27. A(C 1,C 0,H 10) 118.2793 0.330031
28. A(C 0,C 1,C 2) 107.4053 0.369121
29. A(C 2,C 1,C 8) 109.6133 0.370396
30. A(C 0,C 1,H 11) 109.8133 0.326338
31. A(C 2,C 1,H 11) 107.4313 0.322530
32. A(C 0,C 1,C 8) 110.1728 0.374985
33. A(C 8,C 1,H 11) 112.2507 0.327418
34. A(C 3,C 2,H 13) 107.6219 0.323015
35. A(H 12,C 2,H 13) 114.2848 0.284724
36. A(C 1,C 2,C 3) 105.8618 0.367126
37. A(C 1,C 2,H 13) 107.4930 0.320911
38. A(C 1,C 2,H 12) 109.6848 0.321618
39. A(C 3,C 2,H 12) 111.4798 0.323727
40. A(C 2,C 3,C 4) 109.9305 0.376415
41. A(C 4,C 3,C 6) 110.8961 0.380133
42. A(C 4,C 3,H 14) 111.6866 0.329293
43. A(C 2,C 3,H 14) 107.7990 0.323636
44. A(C 2,C 3,C 6) 104.8514 0.373279
45. A(C 6,C 3,H 14) 111.4030 0.326671
46. A(C 5,C 4,H 15) 120.2722 0.369698
47. A(C 3,C 4,H 15) 116.5789 0.334078
48. A(C 3,C 4,C 5) 123.1490 0.426124
49. A(H 16,C 5,H 17) 117.1726 0.294813
50. A(C 4,C 5,H 17) 119.7629 0.370509
51. A(C 4,C 5,H 16) 123.0645 0.371297
52. A(C 3,C 6,H 18) 118.4895 0.332423
53. A(C 3,C 6,C 7) 122.7426 0.422054
54. A(C 7,C 6,H 18) 118.7679 0.370545
55. A(C 6,C 7,C 8) 123.5599 0.425228
56. A(C 8,C 7,H 19) 116.3983 0.333256
57. A(C 6,C 7,H 19) 120.0418 0.368842
58. A(C 1,C 8,C 7) 111.5928 0.379363
59. A(H 20,C 8,H 21) 107.2929 0.280991
60. A(C 7,C 8,H 21) 112.0027 0.328155
61. A(C 1,C 8,H 21) 110.2818 0.325622
62. A(C 7,C 8,H 20) 106.8292 0.324596
63. A(C 1,C 8,H 20) 108.6319 0.322100
64. A(H 22,C 9,H 23) 119.7929 0.292514
65. A(C 0,C 9,H 23) 117.6856 0.366413
66. A(C 0,C 9,H 22) 122.5215 0.364749
67. D(C 8,C 1,C 0,H 10) -60.0000 0.012182
68. D(C 2,C 1,C 0,H 10) 59.3365 0.012182
69. D(H 11,C 1,C 0,C 9) -4.1359 0.012182
70. D(C 2,C 1,C 0,C 9) -120.6638 0.012182
71. D(C 8,C 1,C 0,C 9) 119.9997 0.012182
72. D(C 3,C 2,C 1,C 8) -70.9972 0.011361
73. D(C 3,C 2,C 1,C 0) 169.3087 0.011361
74. D(H 12,C 2,C 1,H 11) -69.1682 0.011361
75. D(H 12,C 2,C 1,C 0) 48.9146 0.011361
76. D(H 12,C 2,C 1,C 8) 168.6086 0.011361
77. D(C 3,C 2,C 1,H 11) 51.2259 0.011361
78. D(C 4,C 3,C 2,H 13) 68.8600 0.012258
79. D(C 4,C 3,C 2,C 1) -176.4237 0.012258
80. D(C 6,C 3,C 2,C 1) 64.3237 0.012258
81. D(C 4,C 3,C 2,H 12) -57.2063 0.012258
82. D(C 6,C 3,C 2,H 13) -50.3926 0.012258
83. D(C 6,C 3,C 2,H 12) -176.4589 0.012258
84. D(H 15,C 4,C 3,C 6) -60.0486 0.014055
85. D(C 5,C 4,C 3,H 14) -115.1451 0.014055
86. D(H 15,C 4,C 3,C 2) -175.5334 0.014055
87. D(C 5,C 4,C 3,C 6) 119.9512 0.014055
88. D(C 5,C 4,C 3,C 2) 4.4665 0.014055
89. D(H 17,C 5,C 4,H 15) -0.0016 0.045582
90. D(H 17,C 5,C 4,C 3) 179.9985 0.045582
91. D(H 16,C 5,C 4,H 15) 179.9979 0.045582
92. D(H 16,C 5,C 4,C 3) -0.0020 0.045582
93. D(H 18,C 6,C 3,C 2) 148.5116 0.012788
94. D(C 7,C 6,C 3,H 14) 84.8448 0.012788
95. D(C 7,C 6,C 3,C 4) -150.0915 0.012788
96. D(H 18,C 6,C 3,C 4) 29.9093 0.012788
97. D(C 7,C 6,C 3,C 2) -31.4892 0.012788
98. D(H 19,C 7,C 6,H 18) -0.0008 0.045060
99. D(H 19,C 7,C 6,C 3) -179.9999 0.045060
100. D(C 8,C 7,C 6,H 18) 179.9993 0.045060
101. D(C 8,C 7,C 6,C 3) 0.0001 0.045060
102. D(H 21,C 8,C 7,C 6) 121.4265 0.013875
103. D(H 20,C 8,C 7,H 19) 58.6316 0.013875
104. D(H 20,C 8,C 7,C 6) -121.3685 0.013875
105. D(C 1,C 8,C 7,H 19) 177.2314 0.013875
106. D(C 1,C 8,C 7,C 6) -2.7687 0.013875
107. D(H 20,C 8,C 1,H 11) 35.7987 0.013544
108. D(H 20,C 8,C 1,C 2) 155.0992 0.013544
109. D(H 20,C 8,C 1,C 0) -86.9169 0.013544
110. D(C 7,C 8,C 1,H 11) -81.7197 0.013544
111. D(C 7,C 8,C 1,C 2) 37.5808 0.013544
112. D(C 7,C 8,C 1,C 0) 155.5647 0.013544
113. D(H 23,C 9,C 0,H 10) 179.9999 0.039991
114. D(H 23,C 9,C 0,C 1) 0.0003 0.039991
115. D(H 22,C 9,C 0,H 10) -0.0004 0.039991
116. D(H 22,C 9,C 0,C 1) 180.0000 0.039991
-----------------------------------------------------------------
Number of atoms .... 24
Number of degrees of freedom .... 116
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.307922 0.502502 -0.056521
C 1.041091 -0.261592 -0.347440
C -0.129340 0.596222 0.128613
C -1.378737 -0.068369 -0.416048
C -2.576003 0.746537 -0.075842
C -2.503650 1.922126 0.530002
C -1.430594 -1.405583 0.263550
C -0.340960 -2.070302 0.622568
C 1.042608 -1.568482 0.393457
C 3.152722 0.838585 -1.041785
H 2.519196 0.773906 0.970831
H 0.928983 -0.398665 -1.435085
H -0.017396 1.627141 -0.257908
H -0.166411 0.525255 1.236052
H -1.254842 -0.176143 -1.510944
H -3.538617 0.331534 -0.349628
H -1.572125 2.376182 0.821810
H -3.408942 2.467863 0.751191
H -2.395461 -1.841966 0.467300
H -0.429549 -3.035328 1.112039
H 1.570019 -2.341029 -0.238895
H 1.613101 -1.472767 1.342054
H 4.073850 1.389738 -0.860369
H 2.893136 0.542634 -2.049003
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.361341 0.949591 -0.106809
1 C 6.0000 0 12.011 1.967377 -0.494337 -0.656566
2 C 6.0000 0 12.011 -0.244417 1.126696 0.243043
3 C 6.0000 0 12.011 -2.605435 -0.129199 -0.786217
4 C 6.0000 0 12.011 -4.867940 1.410750 -0.143321
5 C 6.0000 0 12.011 -4.731213 3.632292 1.001559
6 C 6.0000 0 12.011 -2.703431 -2.656167 0.498037
7 C 6.0000 0 12.011 -0.644321 -3.912304 1.176483
8 C 6.0000 0 12.011 1.970244 -2.964001 0.743526
9 C 6.0000 0 12.011 5.957781 1.584696 -1.968688
10 H 1.0000 0 1.008 4.760591 1.462470 1.834605
11 H 1.0000 0 1.008 1.755523 -0.753368 -2.711918
12 H 1.0000 0 1.008 -0.032874 3.074851 -0.487375
13 H 1.0000 0 1.008 -0.314471 0.992588 2.335800
14 H 1.0000 0 1.008 -2.371308 -0.332862 -2.855270
15 H 1.0000 0 1.008 -6.687017 0.626508 -0.660701
16 H 1.0000 0 1.008 -2.970886 4.490333 1.552996
17 H 1.0000 0 1.008 -6.441967 4.663585 1.419545
18 H 1.0000 0 1.008 -4.526765 -3.480811 0.883069
19 H 1.0000 0 1.008 -0.811730 -5.735939 2.101449
20 H 1.0000 0 1.008 2.966906 -4.423904 -0.451446
21 H 1.0000 0 1.008 3.048319 -2.783126 2.536115
22 H 1.0000 0 1.008 7.698461 2.626224 -1.625862
23 H 1.0000 0 1.008 5.467235 1.025430 -3.872055
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507758033624 0.00000000 0.00000000
C 2 1 0 1.527213162321 107.40529976 0.00000000
C 3 2 1 1.516354070068 105.86183671 169.30873373
C 4 3 2 1.487702183244 109.93046856 183.57632463
C 5 4 3 1.324496661327 123.14896573 4.46646725
C 4 3 2 1.500894357325 104.85140962 64.32372422
C 7 4 3 1.325913846085 122.74262298 328.51076269
C 8 7 4 1.489488359587 123.55985291 0.00000000
C 1 2 3 1.340665496157 120.97646780 239.33615332
H 1 2 3 1.083396956889 118.27926801 59.33646510
H 2 1 3 1.101965905561 109.81329700 116.52791035
H 3 2 1 1.106672457025 109.68475157 48.91456628
H 3 2 1 1.110329551463 107.49300008 284.11347942
H 4 3 2 1.107141570404 107.79898802 305.53058847
H 5 4 3 1.083426036608 116.57885211 184.46660785
H 6 5 4 1.076595367641 123.06449208 0.00000000
H 6 5 4 1.079956967733 119.76292197 179.99850439
H 7 4 3 1.078384213941 118.48951717 148.51159888
H 8 7 4 1.085681837113 120.04183832 180.00008824
H 9 8 7 1.129097109213 106.82922731 238.63154944
H 9 8 7 1.111062506200 112.00267384 121.42647438
H 10 1 2 1.088649708055 122.52153219 179.99995991
H 10 1 2 1.081415731956 117.68560601 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.849249759769 0.00000000 0.00000000
C 2 1 0 2.886014624906 107.40529976 0.00000000
C 3 2 1 2.865493914485 105.86183671 169.30873373
C 4 3 2 2.811349695167 109.93046856 183.57632463
C 5 4 3 2.502935955201 123.14896573 4.46646725
C 4 3 2 2.836279291291 104.85140962 64.32372422
C 7 4 3 2.505614046276 122.74262298 328.51076269
C 8 7 4 2.814725079283 123.55985291 0.00000000
C 1 2 3 2.533490624934 120.97646780 239.33615332
H 1 2 3 2.047323542844 118.27926801 59.33646510
H 2 1 3 2.082413770428 109.81329700 116.52791035
H 3 2 1 2.091307863731 109.68475157 48.91456628
H 3 2 1 2.098218770664 107.49300008 284.11347942
H 4 3 2 2.092194359543 107.79898802 305.53058847
H 5 4 3 2.047378495550 116.57885211 184.46660785
H 6 5 4 2.034470401889 123.06449208 0.00000000
H 6 5 4 2.040822905434 119.76292197 179.99850439
H 7 4 3 2.037850831493 118.48951717 148.51159888
H 8 7 4 2.051641340717 120.04183832 180.00008824
H 9 8 7 2.133684315015 106.82922731 238.63154944
H 9 8 7 2.099603854386 112.00267384 121.42647438
H 10 1 2 2.057249803998 122.52153219 179.99995991
H 10 1 2 2.043579570310 117.68560601 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4816
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12182
la=0 lb=0: 1591 shell pairs
la=1 lb=0: 1807 shell pairs
la=1 lb=1: 539 shell pairs
la=2 lb=0: 526 shell pairs
la=2 lb=1: 305 shell pairs
la=2 lb=2: 48 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.44
MB left = 4086.56
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 511.916660668611 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.036e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.005 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104416
Total number of batches ... 1646
Average number of points per batch ... 63
Average number of grid points per atom ... 4351
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.4 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 .... 644
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 210
Nuclear Repulsion ENuc .... 511.9166606686 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 = 73.992060528
EX = -55.275092599
EC = -2.432654424
EX+EC = -57.707747023
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 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 -388.3619742897378160 0.00e+00 9.33e-03 6.25e-02 1.46e-01 0.700 0.1
2 -388.4745530068633457 -1.13e-01 6.83e-03 3.87e-02 7.38e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.5165677778732629 -4.20e-02 2.78e-03 1.15e-02 2.45e-02 0.700 0.1
4 -388.5407509499123648 -2.42e-02 4.57e-03 2.57e-02 9.26e-03 0.000 0.1
5 -388.5942733300719851 -5.35e-02 1.09e-03 7.40e-03 5.82e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -388.5947151094218839 -4.42e-04 4.07e-04 2.93e-03 1.25e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -388.5947442697307110 -2.92e-05 2.95e-04 2.95e-03 2.30e-04 0.1
8 -388.5947418846697587 2.39e-06 1.02e-04 1.00e-03 5.93e-04 0.1
9 -388.5947470460658337 -5.16e-06 1.20e-04 9.05e-04 1.63e-04 0.1
10 -388.5947466509074388 3.95e-07 5.16e-05 3.46e-04 1.12e-04 0.1
11 -388.5947478491328297 -1.20e-06 2.51e-05 2.37e-04 3.86e-05 0.1
12 -388.5947477796407270 6.95e-08 1.26e-05 1.10e-04 8.57e-05 0.1
13 -388.5947478792152765 -9.96e-08 1.02e-05 7.10e-05 1.08e-05 0.1
14 -388.5947478779143580 1.30e-09 5.38e-06 2.90e-05 9.76e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.59474788323911 Eh -10574.20067 eV
Components:
Nuclear Repulsion : 511.91666066861052 Eh 13929.96052 eV
Electronic Energy : -900.51140855184963 Eh -24504.16119 eV
One Electron Energy: -1537.84160483402502 Eh -41846.79752 eV
Two Electron Energy: 637.33019628217539 Eh 17342.63632 eV
Virial components:
Potential Energy : -773.13220247314780 Eh -21037.99678 eV
Kinetic Energy : 384.53745458990863 Eh 10463.79611 eV
Virial Ratio : 2.01055110040622
DFT components:
N(Alpha) : 37.000063415239 electrons
N(Beta) : 37.000063415239 electrons
N(Total) : 74.000126830478 electrons
E(X) : -56.466241054262 Eh
E(C) : -2.442039509341 Eh
E(XC) : -58.908280563602 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.3009e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.8973e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.3770e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2491e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.7575e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3731e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.901271 -269.4273
1 2.0000 -9.898837 -269.3611
2 2.0000 -9.897688 -269.3298
3 2.0000 -9.894335 -269.2386
4 2.0000 -9.892835 -269.1977
5 2.0000 -9.889637 -269.1107
6 2.0000 -9.889327 -269.1023
7 2.0000 -9.888316 -269.0748
8 2.0000 -9.884483 -268.9704
9 2.0000 -9.882220 -268.9089
10 2.0000 -0.779820 -21.2200
11 2.0000 -0.720337 -19.6014
12 2.0000 -0.692853 -18.8535
13 2.0000 -0.646413 -17.5898
14 2.0000 -0.642418 -17.4811
15 2.0000 -0.565763 -15.3952
16 2.0000 -0.542251 -14.7554
17 2.0000 -0.502261 -13.6672
18 2.0000 -0.484436 -13.1822
19 2.0000 -0.465793 -12.6749
20 2.0000 -0.445672 -12.1274
21 2.0000 -0.418832 -11.3970
22 2.0000 -0.398963 -10.8563
23 2.0000 -0.394007 -10.7215
24 2.0000 -0.377449 -10.2709
25 2.0000 -0.367559 -10.0018
26 2.0000 -0.354431 -9.6446
27 2.0000 -0.346572 -9.4307
28 2.0000 -0.331175 -9.0117
29 2.0000 -0.315525 -8.5859
30 2.0000 -0.310350 -8.4451
31 2.0000 -0.291331 -7.9275
32 2.0000 -0.287014 -7.8101
33 2.0000 -0.260304 -7.0832
34 2.0000 -0.229982 -6.2581
35 2.0000 -0.223447 -6.0803
36 2.0000 -0.214678 -5.8417
37 0.0000 -0.027286 -0.7425
38 0.0000 -0.017173 -0.4673
39 0.0000 -0.004585 -0.1248
40 0.0000 0.040836 1.1112
41 0.0000 0.045915 1.2494
42 0.0000 0.064010 1.7418
43 0.0000 0.077510 2.1091
44 0.0000 0.079710 2.1690
45 0.0000 0.087454 2.3798
46 0.0000 0.098636 2.6840
47 0.0000 0.105045 2.8584
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.013860
1 C : -0.099831
2 C : -0.019139
3 C : 0.041890
4 C : -0.048371
5 C : -0.011970
6 C : -0.048355
7 C : -0.069047
8 C : 0.126581
9 C : -0.029935
10 H : -0.001587
11 H : -0.001882
12 H : 0.028734
13 H : 0.025876
14 H : 0.031256
15 H : -0.004421
16 H : 0.022630
17 H : 0.011815
18 H : -0.015597
19 H : -0.010239
20 H : 0.027547
21 H : 0.021758
22 H : 0.021965
23 H : 0.014180
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.153799 s : 3.153799
pz : 0.921893 p : 2.827158
px : 0.949956
py : 0.955309
dz2 : 0.009436 d : 0.032903
dxz : 0.007449
dyz : 0.004923
dx2y2 : 0.005721
dxy : 0.005375
1 C s : 3.084577 s : 3.084577
pz : 1.012847 p : 2.972474
px : 0.961099
py : 0.998528
dz2 : 0.010040 d : 0.042779
dxz : 0.005651
dyz : 0.006948
dx2y2 : 0.009852
dxy : 0.010288
2 C s : 3.045637 s : 3.045637
pz : 0.982588 p : 2.939254
px : 0.961630
py : 0.995035
dz2 : 0.008937 d : 0.034248
dxz : 0.005259
dyz : 0.004082
dx2y2 : 0.008392
dxy : 0.007578
3 C s : 2.957778 s : 2.957778
pz : 1.022582 p : 2.957057
px : 0.964069
py : 0.970406
dz2 : 0.010565 d : 0.043275
dxz : 0.006255
dyz : 0.006772
dx2y2 : 0.010009
dxy : 0.009675
4 C s : 3.162733 s : 3.162733
pz : 0.971270 p : 2.851530
px : 0.924492
py : 0.955768
dz2 : 0.004631 d : 0.034108
dxz : 0.004275
dyz : 0.005377
dx2y2 : 0.009353
dxy : 0.010472
5 C s : 3.100071 s : 3.100071
pz : 1.011193 p : 2.887640
px : 0.894185
py : 0.982262
dz2 : 0.003019 d : 0.024259
dxz : 0.002438
dyz : 0.003923
dx2y2 : 0.005870
dxy : 0.009008
6 C s : 3.159940 s : 3.159940
pz : 0.997743 p : 2.855168
px : 0.916438
py : 0.940987
dz2 : 0.004362 d : 0.033246
dxz : 0.004752
dyz : 0.004818
dx2y2 : 0.009080
dxy : 0.010234
7 C s : 3.169925 s : 3.169925
pz : 0.983937 p : 2.865278
px : 0.999895
py : 0.881445
dz2 : 0.002676 d : 0.033845
dxz : 0.007761
dyz : 0.003586
dx2y2 : 0.011107
dxy : 0.008715
8 C s : 2.892659 s : 2.892659
pz : 0.984943 p : 2.946370
px : 0.998385
py : 0.963042
dz2 : 0.005450 d : 0.034390
dxz : 0.007605
dyz : 0.006382
dx2y2 : 0.006860
dxy : 0.008093
9 C s : 3.110254 s : 3.110254
pz : 0.949802 p : 2.896158
px : 0.949059
py : 0.997296
dz2 : 0.008226 d : 0.023523
dxz : 0.005572
dyz : 0.003720
dx2y2 : 0.002500
dxy : 0.003505
10 H s : 0.978310 s : 0.978310
pz : 0.013177 p : 0.023277
px : 0.004638
py : 0.005462
11 H s : 0.980822 s : 0.980822
pz : 0.013126 p : 0.021060
px : 0.004058
py : 0.003876
12 H s : 0.949507 s : 0.949507
pz : 0.005348 p : 0.021759
px : 0.004329
py : 0.012082
13 H s : 0.952530 s : 0.952530
pz : 0.013236 p : 0.021594
px : 0.004268
py : 0.004090
14 H s : 0.946941 s : 0.946941
pz : 0.013066 p : 0.021803
px : 0.004331
py : 0.004406
15 H s : 0.981283 s : 0.981283
pz : 0.005438 p : 0.023137
px : 0.012092
py : 0.005608
16 H s : 0.951760 s : 0.951760
pz : 0.006070 p : 0.025610
px : 0.013060
py : 0.006480
17 H s : 0.963800 s : 0.963800
pz : 0.005636 p : 0.024385
px : 0.011515
py : 0.007234
18 H s : 0.992042 s : 0.992042
pz : 0.005459 p : 0.023554
px : 0.012463
py : 0.005633
19 H s : 0.987242 s : 0.987242
pz : 0.006932 p : 0.022997
px : 0.003888
py : 0.012177
20 H s : 0.950651 s : 0.950651
pz : 0.007168 p : 0.021802
px : 0.006583
py : 0.008050
21 H s : 0.956089 s : 0.956089
pz : 0.010869 p : 0.022152
px : 0.006827
py : 0.004456
22 H s : 0.954318 s : 0.954318
pz : 0.004701 p : 0.023717
px : 0.011472
py : 0.007544
23 H s : 0.961422 s : 0.961422
pz : 0.012980 p : 0.024398
px : 0.005427
py : 0.005991
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.014926
1 C : -0.040183
2 C : -0.022118
3 C : -0.048647
4 C : -0.018734
5 C : -0.060882
6 C : -0.033257
7 C : -0.038927
8 C : -0.037869
9 C : -0.072945
10 H : 0.023276
11 H : 0.028159
12 H : 0.026911
13 H : 0.031798
14 H : 0.042487
15 H : 0.022096
16 H : 0.022024
17 H : 0.022874
18 H : 0.021265
19 H : 0.024634
20 H : 0.044200
21 H : 0.035857
22 H : 0.022907
23 H : 0.020003
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.883807 s : 2.883807
pz : 1.066804 p : 3.044333
px : 1.017293
py : 0.960236
dz2 : 0.026358 d : 0.086786
dxz : 0.021727
dyz : 0.011890
dx2y2 : 0.013032
dxy : 0.013779
1 C s : 2.832800 s : 2.832800
pz : 1.048750 p : 3.099455
px : 1.022052
py : 1.028653
dz2 : 0.027576 d : 0.107928
dxz : 0.011771
dyz : 0.017812
dx2y2 : 0.023165
dxy : 0.027605
2 C s : 2.846002 s : 2.846002
pz : 1.050094 p : 3.087828
px : 1.003037
py : 1.034697
dz2 : 0.024041 d : 0.088288
dxz : 0.012208
dyz : 0.009899
dx2y2 : 0.021715
dxy : 0.020425
3 C s : 2.827166 s : 2.827166
pz : 1.043701 p : 3.111277
px : 1.034966
py : 1.032610
dz2 : 0.028005 d : 0.110205
dxz : 0.014157
dyz : 0.017092
dx2y2 : 0.025096
dxy : 0.025854
4 C s : 2.870945 s : 2.870945
pz : 0.977620 p : 3.056253
px : 1.025597
py : 1.053036
dz2 : 0.010395 d : 0.091536
dxz : 0.010857
dyz : 0.013601
dx2y2 : 0.026142
dxy : 0.030541
5 C s : 2.876675 s : 2.876675
pz : 1.013597 p : 3.114987
px : 1.042748
py : 1.058642
dz2 : 0.007103 d : 0.069221
dxz : 0.007027
dyz : 0.011097
dx2y2 : 0.017814
dxy : 0.026181
6 C s : 2.866223 s : 2.866223
pz : 1.000809 p : 3.076882
px : 1.067660
py : 1.008413
dz2 : 0.010058 d : 0.090152
dxz : 0.011992
dyz : 0.011840
dx2y2 : 0.028098
dxy : 0.028164
7 C s : 2.866251 s : 2.866251
pz : 0.991832 p : 3.082153
px : 1.061778
py : 1.028543
dz2 : 0.006551 d : 0.090522
dxz : 0.017267
dyz : 0.009507
dx2y2 : 0.031686
dxy : 0.025512
8 C s : 2.837233 s : 2.837233
pz : 1.049613 p : 3.109465
px : 1.034785
py : 1.025067
dz2 : 0.013332 d : 0.091172
dxz : 0.020205
dyz : 0.017929
dx2y2 : 0.019731
dxy : 0.019976
9 C s : 2.887535 s : 2.887535
pz : 1.062057 p : 3.118725
px : 1.040122
py : 1.016546
dz2 : 0.023490 d : 0.066685
dxz : 0.017556
dyz : 0.009590
dx2y2 : 0.006284
dxy : 0.009766
10 H s : 0.906758 s : 0.906758
pz : 0.039119 p : 0.069966
px : 0.014664
py : 0.016183
11 H s : 0.905663 s : 0.905663
pz : 0.040106 p : 0.066179
px : 0.012837
py : 0.013236
12 H s : 0.905842 s : 0.905842
pz : 0.015341 p : 0.067247
px : 0.013900
py : 0.038006
13 H s : 0.901425 s : 0.901425
pz : 0.041419 p : 0.066778
px : 0.013551
py : 0.011807
14 H s : 0.890355 s : 0.890355
pz : 0.039802 p : 0.067158
px : 0.013405
py : 0.013950
15 H s : 0.908189 s : 0.908189
pz : 0.015908 p : 0.069715
px : 0.037399
py : 0.016408
16 H s : 0.903665 s : 0.903665
pz : 0.017724 p : 0.074311
px : 0.038643
py : 0.017944
17 H s : 0.906848 s : 0.906848
pz : 0.016373 p : 0.070278
px : 0.033998
py : 0.019907
18 H s : 0.906850 s : 0.906850
pz : 0.016948 p : 0.071885
px : 0.035825
py : 0.019112
19 H s : 0.905676 s : 0.905676
pz : 0.020885 p : 0.069690
px : 0.012949
py : 0.035857
20 H s : 0.893436 s : 0.893436
pz : 0.019922 p : 0.062364
px : 0.017947
py : 0.024495
21 H s : 0.899298 s : 0.899298
pz : 0.032684 p : 0.064846
px : 0.019903
py : 0.012259
22 H s : 0.907978 s : 0.907978
pz : 0.012635 p : 0.069114
px : 0.033960
py : 0.022520
23 H s : 0.909429 s : 0.909429
pz : 0.037900 p : 0.070568
px : 0.014943
py : 0.017726
*****************************
* 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 6.0139 6.0000 -0.0139 4.0303 4.0303 0.0000
1 C 6.0998 6.0000 -0.0998 4.0976 4.0976 -0.0000
2 C 6.0191 6.0000 -0.0191 4.0629 4.0629 -0.0000
3 C 5.9581 6.0000 0.0419 3.9360 3.9360 0.0000
4 C 6.0484 6.0000 -0.0484 4.0436 4.0436 -0.0000
5 C 6.0120 6.0000 -0.0120 3.9661 3.9661 -0.0000
6 C 6.0484 6.0000 -0.0484 3.9607 3.9607 0.0000
7 C 6.0690 6.0000 -0.0690 4.0364 4.0364 0.0000
8 C 5.8734 6.0000 0.1266 3.8943 3.8943 -0.0000
9 C 6.0299 6.0000 -0.0299 3.9382 3.9382 0.0000
10 H 1.0016 1.0000 -0.0016 0.9890 0.9890 0.0000
11 H 1.0019 1.0000 -0.0019 0.9880 0.9880 0.0000
12 H 0.9713 1.0000 0.0287 0.9834 0.9834 -0.0000
13 H 0.9741 1.0000 0.0259 0.9900 0.9900 -0.0000
14 H 0.9687 1.0000 0.0313 0.9810 0.9810 0.0000
15 H 1.0044 1.0000 -0.0044 0.9814 0.9814 -0.0000
16 H 0.9774 1.0000 0.0226 0.9932 0.9932 -0.0000
17 H 0.9882 1.0000 0.0118 0.9722 0.9722 -0.0000
18 H 1.0156 1.0000 -0.0156 0.9891 0.9891 0.0000
19 H 1.0102 1.0000 -0.0102 0.9801 0.9801 0.0000
20 H 0.9725 1.0000 0.0275 0.9814 0.9814 -0.0000
21 H 0.9782 1.0000 0.0218 0.9943 0.9943 0.0000
22 H 0.9780 1.0000 0.0220 0.9740 0.9740 0.0000
23 H 0.9858 1.0000 0.0142 0.9853 0.9853 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0206 B( 0-C , 9-C ) : 1.9988 B( 0-C , 10-H ) : 0.9495
B( 1-C , 2-C ) : 1.0323 B( 1-C , 8-C ) : 1.0450 B( 1-C , 11-H ) : 0.9055
B( 2-C , 3-C ) : 1.1028 B( 2-C , 12-H ) : 0.9146 B( 2-C , 13-H ) : 0.9140
B( 3-C , 4-C ) : 0.9963 B( 3-C , 6-C ) : 0.9579 B( 3-C , 14-H ) : 0.8616
B( 4-C , 5-C ) : 2.0189 B( 4-C , 15-H ) : 0.9577 B( 5-C , 16-H ) : 0.9241
B( 5-C , 17-H ) : 0.9405 B( 6-C , 7-C ) : 1.9247 B( 6-C , 18-H ) : 0.9611
B( 7-C , 8-C ) : 1.0399 B( 7-C , 19-H ) : 0.9591 B( 8-C , 20-H ) : 0.9009
B( 8-C , 21-H ) : 0.9047 B( 9-C , 22-H ) : 0.9447 B( 9-C , 23-H ) : 0.9446
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.181 sec
Sum of individual times .... 2.074 sec ( 95.1%)
SCF preparation .... 0.427 sec ( 19.6%)
Fock matrix formation .... 1.465 sec ( 67.2%)
Startup .... 0.003 sec ( 0.2% of F)
Split-RI-J .... 0.513 sec ( 35.0% of F)
XC integration .... 0.982 sec ( 67.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.297 sec ( 30.3% of XC)
Density eval. .... 0.189 sec ( 19.3% of XC)
XC-Functional eval. .... 0.049 sec ( 5.0% of XC)
XC-Potential eval. .... 0.218 sec ( 22.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.019 sec ( 0.9%)
Total Energy calculation .... 0.010 sec ( 0.5%)
Population analysis .... 0.008 sec ( 0.4%)
Orbital Transformation .... 0.014 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.074 sec ( 3.4%)
SOSCF solution .... 0.055 sec ( 2.5%)
Finished LeanSCF after 2.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.025063008
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.619810891402
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000483163 0.000209117 0.000006487
2 C : 0.000259357 -0.000039399 -0.000094035
3 C : -0.000039484 0.000222554 0.000049651
4 C : -0.000295778 0.000015890 -0.000157819
5 C : -0.000458866 0.000216674 -0.000063096
6 C : -0.000324309 0.000448645 0.000110343
7 C : -0.000289306 -0.000391291 0.000039317
8 C : -0.000039707 -0.000550000 0.000176351
9 C : 0.000217666 -0.000389098 0.000143041
10 C : 0.000465580 0.000214646 -0.000222501
11 H : 0.000128300 0.000063867 0.000032440
12 H : 0.000086761 -0.000000782 -0.000069628
13 H : -0.000009092 0.000124771 -0.000020839
14 H : -0.000005419 0.000032154 0.000055571
15 H : -0.000099296 0.000000115 -0.000104612
16 H : -0.000115046 0.000038688 -0.000018369
17 H : -0.000092338 0.000125702 0.000042435
18 H : -0.000067579 0.000071731 0.000025784
19 H : -0.000099104 -0.000118747 0.000023605
20 H : -0.000017795 -0.000134066 0.000056177
21 H : 0.000059307 -0.000147232 0.000006534
22 H : 0.000069558 -0.000097559 0.000078089
23 H : 0.000073493 0.000037363 -0.000024990
24 H : 0.000109933 0.000046256 -0.000069936
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 ... 0.0015655815
RMS gradient ... 0.0001845056
MAX gradient ... 0.0005499998
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001071355 0.008411631 0.026319449
2 C : -0.016931031 -0.029527507 -0.015354117
3 C : -0.007393123 0.008831924 0.013621512
4 C : -0.001244968 -0.007880954 -0.019070076
5 C : -0.003111516 0.007826243 0.010097749
6 C : 0.013017846 -0.008554677 -0.004276254
7 C : 0.011512309 0.000232455 0.014594587
8 C : -0.015029698 0.007444300 -0.008682943
9 C : -0.003351884 0.024728050 0.012505124
10 C : 0.000365028 -0.001658924 -0.012582885
11 H : -0.000751537 -0.002514994 -0.014693686
12 H : -0.002975909 0.002910199 0.004857833
13 H : -0.001187775 -0.001158932 -0.004528839
14 H : -0.000023095 -0.011170108 0.000362934
15 H : 0.004978313 0.001433846 0.005539917
16 H : 0.014237213 0.005005317 0.003237209
17 H : -0.012108074 -0.007158263 -0.004451631
18 H : 0.011781549 -0.008902457 -0.004133060
19 H : 0.016585571 0.006759878 -0.001536467
20 H : 0.002753476 0.010273499 -0.006668532
21 H : -0.001575294 -0.005684176 -0.009281631
22 H : 0.000140245 0.003126208 -0.001845711
23 H : -0.007087242 -0.004665166 0.000496700
24 H : -0.001529050 0.001892609 0.015472816
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0003100330 0.0000713591 0.0003549240
Norm of the Cartesian gradient ... 0.0841055913
RMS gradient ... 0.0099119390
MAX gradient ... 0.0295275068
-------
TIMINGS
-------
Total SCF gradient time .... 0.719 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.6%)
RI-J Coulomb gradient .... 0.146 sec ( 20.3%)
XC gradient .... 0.513 sec ( 71.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24
Number of internal coordinates .... 116
Current Energy .... -388.619810891 Eh
Current gradient norm .... 0.084105591 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 .... 0.936751841
Lowest eigenvalues of augmented Hessian:
-0.027191095 0.012181942 0.014062915 0.015246238 0.022323242
Length of the computed step .... 0.373625386
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.011182
iter: 5 x= -0.040064 g= 3.660353 f(x)= 0.066852
iter: 10 x= -0.056271 g= 1.057620 f(x)= 0.000000
The output lambda is .... -0.056271 (11 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0278543007
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1219659005 RMS(Int)= 0.8239896595
Iter 5: RMS(Cart)= 0.0000000865 RMS(Int)= 0.0000000366
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0088880951 0.0001000000 NO
MAX gradient 0.0288408358 0.0003000000 NO
RMS step 0.0278543007 0.0020000000 NO
MAX step 0.0799999278 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0307 Max(Angles) 4.16
Max(Dihed) 4.58 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) 1.5078 -0.004823 0.0055 1.5133
2. B(C 2,C 1) 1.5272 -0.017366 0.0218 1.5490
3. B(C 3,C 2) 1.5164 -0.022950 0.0267 1.5431
4. B(C 4,C 3) 1.4877 -0.025511 0.0274 1.5151
5. B(C 5,C 4) 1.3245 -0.027026 0.0168 1.3413
6. B(C 6,C 3) 1.5009 -0.014607 0.0164 1.5173
7. B(C 7,C 6) 1.3259 -0.028841 0.0180 1.3439
8. B(C 8,C 7) 1.4895 -0.015131 0.0162 1.5057
9. B(C 8,C 1) 1.5023 -0.027369 0.0307 1.5330
10. B(C 9,C 0) 1.3407 -0.008805 0.0058 1.3465
11. B(H 10,C 0) 1.0834 -0.014709 0.0183 1.1017
12. B(H 11,C 1) 1.1020 -0.004854 0.0064 1.1084
13. B(H 12,C 2) 1.1067 0.000381 -0.0005 1.1062
14. B(H 13,C 2) 1.1103 0.001078 -0.0015 1.1089
15. B(H 14,C 3) 1.1071 -0.005061 0.0068 1.1139
16. B(H 15,C 4) 1.0834 -0.015388 0.0192 1.1026
17. B(H 16,C 5) 1.0766 -0.014698 0.0179 1.0945
18. B(H 17,C 5) 1.0800 -0.015221 0.0187 1.0987
19. B(H 18,C 6) 1.0784 -0.017865 0.0219 1.1003
20. B(H 19,C 7) 1.0857 -0.012364 0.0155 1.1012
21. B(H 20,C 8) 1.1291 0.008354 -0.0120 1.1171
22. B(H 21,C 8) 1.1111 -0.001239 0.0017 1.1127
23. B(H 22,C 9) 1.0886 -0.008275 0.0105 1.0991
24. B(H 23,C 9) 1.0814 -0.014565 0.0180 1.0994
25. A(C 9,C 0,H 10) 120.74 0.004857 -0.54 120.20
26. A(C 1,C 0,C 9) 120.98 -0.014889 1.91 122.88
27. A(C 1,C 0,H 10) 118.28 0.010031 -1.36 116.92
28. A(C 0,C 1,C 2) 107.41 -0.008944 2.05 109.45
29. A(C 2,C 1,C 8) 109.61 0.006203 -0.35 109.27
30. A(C 0,C 1,H 11) 109.81 0.005061 -1.15 108.67
31. A(C 2,C 1,H 11) 107.43 -0.001506 0.01 107.44
32. A(C 0,C 1,C 8) 110.17 -0.004413 1.01 111.19
33. A(C 8,C 1,H 11) 112.25 0.003162 -1.45 110.80
34. A(C 3,C 2,H 13) 107.62 -0.004941 0.44 108.06
35. A(H 12,C 2,H 13) 114.28 0.008923 -2.43 111.86
36. A(C 1,C 2,C 3) 105.86 -0.012536 2.45 108.31
37. A(C 1,C 2,H 13) 107.49 0.003174 -0.08 107.41
38. A(C 1,C 2,H 12) 109.68 0.003118 -0.24 109.45
39. A(C 3,C 2,H 12) 111.48 0.000607 0.23 111.71
40. A(C 2,C 3,C 4) 109.93 -0.018131 4.16 114.09
41. A(C 4,C 3,C 6) 110.90 0.005883 -0.78 110.12
42. A(C 4,C 3,H 14) 111.69 0.007016 -2.14 109.55
43. A(C 2,C 3,H 14) 107.80 0.003265 -0.77 107.03
44. A(C 2,C 3,C 6) 104.85 -0.000876 1.36 106.21
45. A(C 6,C 3,H 14) 111.40 0.001703 -1.47 109.93
46. A(C 5,C 4,H 15) 120.27 0.012239 -1.49 118.78
47. A(C 3,C 4,H 15) 116.58 0.009747 -1.26 115.32
48. A(C 3,C 4,C 5) 123.15 -0.021986 2.75 125.90
49. A(H 16,C 5,H 17) 117.17 0.002077 -0.32 116.86
50. A(C 4,C 5,H 17) 119.76 -0.001655 0.24 120.00
51. A(C 4,C 5,H 16) 123.06 -0.000422 0.08 123.14
52. A(C 3,C 6,H 18) 118.49 0.000823 -0.26 118.23
53. A(C 3,C 6,C 7) 122.74 0.001196 0.11 122.86
54. A(C 7,C 6,H 18) 118.77 -0.002019 0.14 118.91
55. A(C 6,C 7,C 8) 123.56 -0.001221 0.38 123.94
56. A(C 8,C 7,H 19) 116.40 -0.001157 0.05 116.45
57. A(C 6,C 7,H 19) 120.04 0.002378 -0.43 119.61
58. A(C 1,C 8,C 7) 111.59 -0.005375 1.21 112.80
59. A(H 20,C 8,H 21) 107.29 0.002824 -0.99 106.30
60. A(C 7,C 8,H 21) 112.00 0.004782 -1.00 111.00
61. A(C 1,C 8,H 21) 110.28 -0.001507 0.07 110.35
62. A(C 7,C 8,H 20) 106.83 -0.001315 0.48 107.31
63. A(C 1,C 8,H 20) 108.63 0.000857 0.19 108.82
64. A(H 22,C 9,H 23) 119.79 0.005183 -0.80 119.00
65. A(C 0,C 9,H 23) 117.69 -0.006572 0.94 118.62
66. A(C 0,C 9,H 22) 122.52 0.001389 -0.14 122.38
67. D(C 8,C 1,C 0,H 10) -60.00 0.000814 -1.00 -61.00
68. D(C 2,C 1,C 0,H 10) 59.34 0.000454 0.38 59.72
69. D(H 11,C 1,C 0,C 9) -4.14 -0.003232 0.99 -3.15
70. D(C 2,C 1,C 0,C 9) -120.66 0.000874 0.44 -120.22
71. D(C 8,C 1,C 0,C 9) 120.00 0.001234 -0.94 119.06
72. D(C 3,C 2,C 1,C 8) -71.00 -0.008837 3.76 -67.24
73. D(C 3,C 2,C 1,C 0) 169.31 -0.001763 1.53 170.84
74. D(H 12,C 2,C 1,H 11) -69.17 0.002659 0.23 -68.94
75. D(H 12,C 2,C 1,C 0) 48.91 0.003121 -0.04 48.88
76. D(H 12,C 2,C 1,C 8) 168.61 -0.003954 2.19 170.80
77. D(C 3,C 2,C 1,H 11) 51.23 -0.002225 1.80 53.02
78. D(C 4,C 3,C 2,H 13) 68.86 0.006248 -2.63 66.23
79. D(C 4,C 3,C 2,C 1) -176.42 0.001592 -1.34 -177.77
80. D(C 6,C 3,C 2,C 1) 64.32 0.004346 -3.30 61.02
81. D(C 4,C 3,C 2,H 12) -57.21 -0.001963 -0.01 -57.22
82. D(C 6,C 3,C 2,H 13) -50.39 0.009002 -4.58 -54.98
83. D(C 6,C 3,C 2,H 12) -176.46 0.000791 -1.97 -178.43
84. D(H 15,C 4,C 3,C 6) -60.05 -0.004959 2.06 -57.99
85. D(C 5,C 4,C 3,H 14) -115.15 0.006121 -2.09 -117.23
86. D(H 15,C 4,C 3,C 2) -175.53 0.003477 -1.62 -177.15
87. D(C 5,C 4,C 3,C 6) 119.95 -0.005740 2.01 121.96
88. D(C 5,C 4,C 3,C 2) 4.47 0.002696 -1.67 2.80
89. D(H 17,C 5,C 4,H 15) -0.00 -0.000664 0.12 0.12
90. D(H 17,C 5,C 4,C 3) 180.00 0.000144 0.17 180.17
91. D(H 16,C 5,C 4,H 15) 180.00 -0.000396 -0.03 179.97
92. D(H 16,C 5,C 4,C 3) -0.00 0.000412 0.02 0.02
93. D(H 18,C 6,C 3,C 2) 148.51 -0.009010 2.75 151.26
94. D(C 7,C 6,C 3,H 14) 84.84 -0.004787 2.25 87.09
95. D(C 7,C 6,C 3,C 4) -150.09 0.010027 -2.22 -152.31
96. D(H 18,C 6,C 3,C 4) 29.91 0.009995 -2.58 27.33
97. D(C 7,C 6,C 3,C 2) -31.49 -0.008978 3.10 -28.38
98. D(H 19,C 7,C 6,H 18) -0.00 0.002254 -0.81 -0.81
99. D(H 19,C 7,C 6,C 3) -180.00 0.002223 -1.17 -181.17
100. D(C 8,C 7,C 6,H 18) 180.00 0.001250 -0.50 179.50
101. D(C 8,C 7,C 6,C 3) 0.00 0.001218 -0.86 -0.86
102. D(H 21,C 8,C 7,C 6) 121.43 -0.001785 0.07 121.49
103. D(H 20,C 8,C 7,H 19) 58.63 0.002478 -1.08 57.55
104. D(H 20,C 8,C 7,C 6) -121.37 0.003449 -1.39 -122.76
105. D(C 1,C 8,C 7,H 19) 177.23 -0.000304 0.12 177.35
106. D(C 1,C 8,C 7,C 6) -2.77 0.000667 -0.19 -2.96
107. D(H 20,C 8,C 1,H 11) 35.80 -0.001990 1.07 36.87
108. D(H 20,C 8,C 1,C 2) 155.10 0.002289 -0.07 155.03
109. D(H 20,C 8,C 1,C 0) -86.92 -0.007528 2.83 -84.09
110. D(C 7,C 8,C 1,H 11) -81.72 0.002240 -0.34 -82.06
111. D(C 7,C 8,C 1,C 2) 37.58 0.006519 -1.49 36.10
112. D(C 7,C 8,C 1,C 0) 155.56 -0.003299 1.41 156.98
113. D(H 23,C 9,C 0,H 10) 180.00 0.000595 -0.20 179.80
114. D(H 23,C 9,C 0,C 1) 0.00 0.000165 -0.25 -0.25
115. D(H 22,C 9,C 0,H 10) -0.00 0.000745 -0.29 -0.29
116. D(H 22,C 9,C 0,C 1) 180.00 0.000314 -0.34 179.66
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.976 %)
Internal coordinates : 0.000 s ( 1.383 %)
B/P matrices and projection : 0.003 s (57.079 %)
Hessian update/contruction : 0.000 s ( 5.411 %)
Making the step : 0.001 s (27.136 %)
Converting the step to Cartesian: 0.000 s ( 1.668 %)
Storing new data : 0.000 s ( 0.488 %)
Checking convergence : 0.000 s ( 0.386 %)
Final printing : 0.000 s ( 5.431 %)
Total time : 0.005 s
Time for energy+gradient : 5.802 s
Time for complete geometry iter : 6.434 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.401126 0.478461 -0.090714
C 1.101565 -0.250010 -0.356248
C -0.086599 0.629104 0.107272
C -1.394201 -0.028052 -0.382135
C -2.645148 0.757296 -0.044645
C -2.683807 1.948903 0.569902
C -1.449122 -1.396574 0.270685
C -0.347097 -2.083011 0.617410
C 1.056928 -1.590957 0.385575
C 3.273066 0.797092 -1.065972
H 2.616851 0.748323 0.955414
H 0.996368 -0.400991 -1.449239
H 0.032991 1.652066 -0.296264
H -0.092071 0.620752 1.216095
H -1.310838 -0.138377 -1.487451
H -3.594701 0.282105 -0.341665
H -1.786045 2.483558 0.895608
H -3.649708 2.432631 0.770324
H -2.436547 -1.838348 0.471708
H -0.448564 -3.064469 1.106334
H 1.581346 -2.361022 -0.230766
H 1.618689 -1.522230 1.343648
H 4.212217 1.331348 -0.864396
H 3.033301 0.512402 -2.100480
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.537471 0.904159 -0.171425
1 C 6.0000 0 12.011 2.081657 -0.472451 -0.673211
2 C 6.0000 0 12.011 -0.163648 1.188835 0.202715
3 C 6.0000 0 12.011 -2.634657 -0.053010 -0.722131
4 C 6.0000 0 12.011 -4.998606 1.431082 -0.084367
5 C 6.0000 0 12.011 -5.071660 3.682892 1.076959
6 C 6.0000 0 12.011 -2.738444 -2.639142 0.511520
7 C 6.0000 0 12.011 -0.655918 -3.936321 1.166736
8 C 6.0000 0 12.011 1.997305 -3.006472 0.728630
9 C 6.0000 0 12.011 6.185198 1.506286 -2.014396
10 H 1.0000 0 1.008 4.945132 1.414125 1.805470
11 H 1.0000 0 1.008 1.882863 -0.757763 -2.738664
12 H 1.0000 0 1.008 0.062344 3.121952 -0.559857
13 H 1.0000 0 1.008 -0.173990 1.173052 2.298087
14 H 1.0000 0 1.008 -2.477124 -0.261495 -2.810875
15 H 1.0000 0 1.008 -6.793001 0.533101 -0.645653
16 H 1.0000 0 1.008 -3.375136 4.693245 1.692455
17 H 1.0000 0 1.008 -6.896948 4.597007 1.455702
18 H 1.0000 0 1.008 -4.604406 -3.473974 0.891399
19 H 1.0000 0 1.008 -0.847664 -5.791007 2.090668
20 H 1.0000 0 1.008 2.988310 -4.461685 -0.436085
21 H 1.0000 0 1.008 3.058879 -2.876598 2.539126
22 H 1.0000 0 1.008 7.959937 2.515882 -1.633471
23 H 1.0000 0 1.008 5.732107 0.968299 -3.969332
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.513286383801 0.00000000 0.00000000
C 2 1 0 1.549008334325 109.45145419 0.00000000
C 3 2 1 1.543112508479 108.26328865 170.83602329
C 4 3 2 1.515104297021 114.09486140 182.26427913
C 5 4 3 1.341301221076 125.89848893 2.78838553
C 4 3 2 1.517248234315 106.16067056 60.97027573
C 7 4 3 1.343828765554 122.82434246 331.61257852
C 8 7 4 1.505706292313 123.91963312 359.14202800
C 1 2 3 1.346452015349 122.88437674 239.79579376
H 1 2 3 1.101701899211 116.91627196 59.73809967
H 2 1 3 1.108372755315 108.66976650 117.04597044
H 3 2 1 1.106161441978 109.43609977 48.87552471
H 3 2 1 1.108868315397 107.38168294 287.26538145
H 4 3 2 1.113931731148 107.06556023 303.60951913
H 5 4 3 1.102577670519 115.31895788 182.85118348
H 6 5 4 1.094494094315 123.13969761 0.02576063
H 6 5 4 1.098693327615 120.00378349 180.17715155
H 7 4 3 1.100264263295 118.24581944 151.24803037
H 8 7 4 1.101181380562 119.62122990 178.82252085
H 9 8 7 1.117090196526 107.30295222 237.23454005
H 9 8 7 1.112745646184 110.99979137 121.48634606
H 10 1 2 1.099121169191 122.37922868 179.65478770
H 10 1 2 1.099427984370 118.62290702 359.74409426
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.859696827576 0.00000000 0.00000000
C 2 1 0 2.927201531035 109.45145419 0.00000000
C 3 2 1 2.916060034854 108.26328865 170.83602329
C 4 3 2 2.863132185696 114.09486140 182.26427913
C 5 4 3 2.534691970928 125.89848893 2.78838553
C 4 3 2 2.867183640031 106.16067056 60.97027573
C 7 4 3 2.539468337783 122.82434246 331.61257852
C 8 7 4 2.845372530594 123.91963312 359.14202800
C 1 2 3 2.544425561476 122.88437674 239.79579376
H 1 2 3 2.081914870729 116.91627196 59.73809967
H 2 1 3 2.094520961846 108.66976650 117.04597044
H 3 2 1 2.090342185242 109.43609977 48.87552471
H 3 2 1 2.095457434682 107.38168294 287.26538145
H 4 3 2 2.105025903755 107.06556023 303.60951913
H 5 4 3 2.083569838658 115.31895788 182.85118348
H 6 5 4 2.068294093449 123.13969761 0.02576063
H 6 5 4 2.076229494360 120.00378349 180.17715155
H 7 4 3 2.079198132568 118.24581944 151.24803037
H 8 7 4 2.080931233035 119.62122990 178.82252085
H 9 8 7 2.110994538323 107.30295222 237.23454005
H 9 8 7 2.102784528000 110.99979137 121.48634606
H 10 1 2 2.077037997767 122.37922868 179.65478770
H 10 1 2 2.077617794429 118.62290702 359.74409426
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4773
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12001
la=0 lb=0: 1581 shell pairs
la=1 lb=0: 1794 shell pairs
la=1 lb=1: 536 shell pairs
la=2 lb=0: 515 shell pairs
la=2 lb=1: 299 shell pairs
la=2 lb=2: 48 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.72
MB left = 4086.28
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.113113747200 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.879e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104596
Total number of batches ... 1649
Average number of points per batch ... 63
Average number of grid points per atom ... 4358
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6034141498806775 0.00e+00 1.38e-03 1.74e-02 3.09e-02 0.700 0.1
2 -388.6053272643837317 -1.91e-03 1.20e-03 1.46e-02 2.36e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6067451193357556 -1.42e-03 9.00e-04 1.06e-02 1.70e-02 0.700 0.1
4 -388.6077383816789279 -9.93e-04 2.19e-03 2.59e-02 1.20e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6100639936148582 -2.33e-03 9.49e-05 7.58e-04 5.47e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6100659374087627 -1.94e-06 8.01e-05 6.83e-04 9.17e-05 0.1
7 -388.6100654536962793 4.84e-07 4.58e-05 3.93e-04 1.30e-04 0.1
8 -388.6100666909044321 -1.24e-06 2.53e-05 2.40e-04 4.63e-05 0.1
9 -388.6100664708063732 2.20e-07 1.87e-05 1.82e-04 1.12e-04 0.1
10 -388.6100667312589394 -2.60e-07 4.09e-06 2.48e-05 4.06e-06 0.1
11 -388.6100667291992750 2.06e-09 2.48e-06 1.48e-05 6.45e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61006673146539 Eh -10574.61752 eV
Components:
Nuclear Repulsion : 502.11311374719969 Eh 13663.19245 eV
Electronic Energy : -890.72318047866509 Eh -24237.80997 eV
One Electron Energy: -1518.37787613945761 Eh -41317.16253 eV
Two Electron Energy: 627.65469566079253 Eh 17079.35257 eV
Virial components:
Potential Energy : -772.56280465064026 Eh -21022.50268 eV
Kinetic Energy : 383.95273791917487 Eh 10447.88516 eV
Virial Ratio : 2.01212995338315
DFT components:
N(Alpha) : 37.000049572400 electrons
N(Beta) : 37.000049572400 electrons
N(Total) : 74.000099144801 electrons
E(X) : -56.329354745631 Eh
E(C) : -2.429668780129 Eh
E(XC) : -58.759023525760 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.0597e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4842e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.4790e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.4654e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.4476e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.6356e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024384053
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.634450784543
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000457246 0.000200763 0.000001391
2 C : 0.000246004 -0.000018832 -0.000088723
3 C : -0.000009132 0.000231913 0.000035814
4 C : -0.000283657 0.000025829 -0.000153309
5 C : -0.000448596 0.000202081 -0.000060412
6 C : -0.000338386 0.000424010 0.000112649
7 C : -0.000288672 -0.000383378 0.000038690
8 C : -0.000042378 -0.000539734 0.000172564
9 C : 0.000206467 -0.000384841 0.000140010
10 C : 0.000450990 0.000198010 -0.000213862
11 H : 0.000123858 0.000061333 0.000031636
12 H : 0.000083575 0.000003213 -0.000069025
13 H : 0.000003794 0.000126967 -0.000025368
14 H : 0.000007346 0.000044820 0.000060401
15 H : -0.000093822 0.000004938 -0.000100619
16 H : -0.000110732 0.000035929 -0.000017102
17 H : -0.000084666 0.000115742 0.000042117
18 H : -0.000061495 0.000063637 0.000024460
19 H : -0.000094186 -0.000114659 0.000023247
20 H : -0.000018540 -0.000128841 0.000053943
21 H : 0.000055503 -0.000145604 0.000005093
22 H : 0.000065060 -0.000098512 0.000077690
23 H : 0.000071067 0.000034180 -0.000023666
24 H : 0.000103349 0.000041037 -0.000067620
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 ... 0.0015206257
RMS gradient ... 0.0001792075
MAX gradient ... 0.0005397344
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000401411 0.004461492 0.012210264
2 C : -0.004483107 -0.015834587 -0.011935122
3 C : 0.000339410 0.009846080 0.010881671
4 C : -0.002623856 -0.006051380 -0.016708209
5 C : -0.006084862 0.000654854 0.004266063
6 C : 0.005963075 0.000655083 0.000086176
7 C : 0.003965587 0.004718384 0.007269927
8 C : -0.004283931 0.000211942 -0.004102787
9 C : 0.003331208 0.009504735 0.009200892
10 C : 0.003354259 0.000853244 -0.005930023
11 H : 0.000448944 -0.000245601 -0.003020496
12 H : -0.001248295 0.002201488 0.001527622
13 H : 0.000533363 -0.002047025 -0.002356915
14 H : 0.000802786 -0.007717208 -0.000917010
15 H : 0.004081454 0.000779614 0.001895361
16 H : 0.001768375 0.001380951 0.000549101
17 H : -0.003716158 -0.001518219 -0.000931582
18 H : 0.001126034 -0.001635551 -0.000878776
19 H : 0.002466869 0.000539020 0.000712940
20 H : 0.001034698 0.001238511 -0.001005866
21 H : -0.002909529 -0.001743581 -0.004124034
22 H : 0.000524814 0.001281653 -0.001041745
23 H : -0.001056067 -0.000619559 0.000925813
24 H : -0.002933662 -0.000914340 0.003426735
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002025620 0.0002087617 0.0002665519
Norm of the Cartesian gradient ... 0.0421209760
RMS gradient ... 0.0049640046
MAX gradient ... 0.0167082092
-------
TIMINGS
-------
Total SCF gradient time .... 0.699 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.7%)
RI-J Coulomb gradient .... 0.147 sec ( 21.0%)
XC gradient .... 0.492 sec ( 70.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24
Number of internal coordinates .... 116
Current Energy .... -388.634450785 Eh
Current gradient norm .... 0.042120976 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 .... 0.959152139
Lowest eigenvalues of augmented Hessian:
-0.005059952 0.012181905 0.014059802 0.015354415 0.022337874
Length of the computed step .... 0.294938345
The final length of the internal step .... 0.294938345
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0273843379
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0634847621 RMS(Int)= 0.8185021382
Iter 5: RMS(Cart)= 0.0000000535 RMS(Int)= 0.0000000453
done
Storing new coordinates .... done
The predicted energy change is .... -0.002750055
Previously predicted energy change .... -0.014516693
Actually observed energy change .... -0.014639893
Ratio of predicted to observed change .... 1.008486807
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0146398931 0.0000050000 NO
RMS gradient 0.0023686790 0.0001000000 NO
MAX gradient 0.0081755529 0.0003000000 NO
RMS step 0.0273843379 0.0020000000 NO
MAX step 0.1115035130 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0138 Max(Angles) 2.44
Max(Dihed) 6.39 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5133 0.002537 -0.0043 1.5090
2. B(C 2,C 1) 1.5490 -0.002019 0.0044 1.5534
3. B(C 3,C 2) 1.5431 0.000223 0.0015 1.5447
4. B(C 4,C 3) 1.5151 0.001228 -0.0016 1.5135
5. B(C 5,C 4) 1.3413 -0.003101 0.0032 1.3445
6. B(C 6,C 3) 1.5172 -0.002868 0.0051 1.5224
7. B(C 7,C 6) 1.3438 -0.005077 0.0044 1.3483
8. B(C 8,C 7) 1.5057 -0.002451 0.0028 1.5085
9. B(C 8,C 1) 1.5331 -0.008176 0.0138 1.5470
10. B(C 9,C 0) 1.3465 0.000563 -0.0003 1.3461
11. B(H 10,C 0) 1.1017 -0.002838 0.0054 1.1071
12. B(H 11,C 1) 1.1084 -0.001688 0.0034 1.1118
13. B(H 12,C 2) 1.1062 -0.000976 0.0020 1.1081
14. B(H 13,C 2) 1.1089 -0.000862 0.0018 1.1106
15. B(H 14,C 3) 1.1139 -0.001651 0.0034 1.1173
16. B(H 15,C 4) 1.1026 -0.002268 0.0043 1.1069
17. B(H 16,C 5) 1.0945 -0.004065 0.0075 1.1020
18. B(H 17,C 5) 1.0987 -0.001871 0.0036 1.1022
19. B(H 18,C 6) 1.1003 -0.002300 0.0043 1.1046
20. B(H 19,C 7) 1.1012 -0.001647 0.0032 1.1043
21. B(H 20,C 8) 1.1171 0.002113 -0.0046 1.1125
22. B(H 21,C 8) 1.1127 -0.000556 0.0011 1.1139
23. B(H 22,C 9) 1.0991 -0.001032 0.0020 1.1011
24. B(H 23,C 9) 1.0994 -0.002352 0.0045 1.1039
25. A(C 9,C 0,H 10) 120.20 0.002628 -0.44 119.75
26. A(C 1,C 0,C 9) 122.88 -0.007640 1.47 124.36
27. A(C 1,C 0,H 10) 116.92 0.005011 -1.03 115.89
28. A(C 0,C 1,C 2) 109.45 -0.003002 1.35 110.80
29. A(C 2,C 1,C 8) 109.22 0.000785 0.57 109.80
30. A(C 0,C 1,H 11) 108.67 0.001449 -0.76 107.91
31. A(C 2,C 1,H 11) 107.43 -0.000814 0.07 107.50
32. A(C 0,C 1,C 8) 111.17 -0.001367 0.32 111.49
33. A(C 8,C 1,H 11) 110.81 0.002893 -1.45 109.36
34. A(C 3,C 2,H 13) 108.04 -0.002840 0.43 108.48
35. A(H 12,C 2,H 13) 111.86 0.006009 -2.44 109.41
36. A(C 1,C 2,C 3) 108.26 -0.002683 1.68 109.95
37. A(C 1,C 2,H 13) 107.38 -0.000770 0.75 108.14
38. A(C 1,C 2,H 12) 109.44 0.000207 0.15 109.59
39. A(C 3,C 2,H 12) 111.70 -0.000227 -0.27 111.43
40. A(C 2,C 3,C 4) 114.09 -0.000916 0.51 114.60
41. A(C 4,C 3,C 6) 109.99 -0.000049 0.25 110.23
42. A(C 4,C 3,H 14) 109.52 0.003458 -1.84 107.68
43. A(C 2,C 3,H 14) 107.07 -0.000813 0.02 107.09
44. A(C 2,C 3,C 6) 106.16 -0.003289 2.43 108.59
45. A(C 6,C 3,H 14) 109.90 0.001500 -1.16 108.74
46. A(C 5,C 4,H 15) 118.78 0.001276 -0.23 118.55
47. A(C 3,C 4,H 15) 115.32 0.002080 -0.42 114.90
48. A(C 3,C 4,C 5) 125.90 -0.003355 0.65 126.55
49. A(H 16,C 5,H 17) 116.86 0.000302 -0.07 116.79
50. A(C 4,C 5,H 17) 120.00 -0.001976 0.40 120.41
51. A(C 4,C 5,H 16) 123.14 0.001673 -0.33 122.81
52. A(C 3,C 6,H 18) 118.25 0.000178 -0.20 118.04
53. A(C 3,C 6,C 7) 122.82 0.001578 -0.00 122.82
54. A(C 7,C 6,H 18) 118.93 -0.001754 0.21 119.14
55. A(C 6,C 7,C 8) 123.92 -0.000077 0.13 124.05
56. A(C 8,C 7,H 19) 116.46 -0.000880 0.13 116.59
57. A(C 6,C 7,H 19) 119.62 0.000959 -0.26 119.36
58. A(C 1,C 8,C 7) 112.80 -0.001351 0.73 113.53
59. A(H 20,C 8,H 21) 106.30 0.001098 -0.82 105.48
60. A(C 7,C 8,H 21) 111.00 0.002753 -1.04 109.96
61. A(C 1,C 8,H 21) 110.36 -0.000995 -0.14 110.22
62. A(C 7,C 8,H 20) 107.30 -0.001495 0.93 108.23
63. A(C 1,C 8,H 20) 108.80 0.000076 0.33 109.14
64. A(H 22,C 9,H 23) 119.00 0.003520 -0.82 118.18
65. A(C 0,C 9,H 23) 118.62 -0.004699 1.01 119.63
66. A(C 0,C 9,H 22) 122.38 0.001178 -0.19 122.19
67. D(C 8,C 1,C 0,H 10) -61.01 0.001291 -1.16 -62.17
68. D(C 2,C 1,C 0,H 10) 59.74 -0.000588 0.55 60.29
69. D(H 11,C 1,C 0,C 9) -3.16 -0.002069 1.04 -2.12
70. D(C 2,C 1,C 0,C 9) -120.20 -0.000237 0.62 -119.59
71. D(C 8,C 1,C 0,C 9) 119.05 0.001642 -1.10 117.95
72. D(C 3,C 2,C 1,C 8) -67.24 -0.004590 3.68 -63.56
73. D(C 3,C 2,C 1,C 0) 170.84 -0.001507 2.16 172.99
74. D(H 12,C 2,C 1,H 11) -68.95 0.000673 1.56 -67.39
75. D(H 12,C 2,C 1,C 0) 48.88 0.000313 1.41 50.28
76. D(H 12,C 2,C 1,C 8) 170.80 -0.002770 2.93 173.73
77. D(C 3,C 2,C 1,H 11) 53.01 -0.001147 2.31 55.32
78. D(C 4,C 3,C 2,H 13) 66.26 0.003055 -4.37 61.90
79. D(C 4,C 3,C 2,C 1) -177.74 -0.000750 -2.47 -180.21
80. D(C 6,C 3,C 2,C 1) 60.97 0.002173 -4.49 56.48
81. D(C 4,C 3,C 2,H 12) -57.17 -0.002396 -1.39 -58.56
82. D(C 6,C 3,C 2,H 13) -55.03 0.005977 -6.39 -61.42
83. D(C 6,C 3,C 2,H 12) -178.47 0.000526 -3.41 -181.88
84. D(H 15,C 4,C 3,C 6) -58.00 -0.002678 1.98 -56.02
85. D(C 5,C 4,C 3,H 14) -117.19 0.001409 -1.09 -118.28
86. D(H 15,C 4,C 3,C 2) -177.15 0.002184 -1.48 -178.63
87. D(C 5,C 4,C 3,C 6) 121.94 -0.002613 1.52 123.46
88. D(C 5,C 4,C 3,C 2) 2.79 0.002249 -1.94 0.85
89. D(H 17,C 5,C 4,H 15) 0.11 -0.000038 -0.17 -0.06
90. D(H 17,C 5,C 4,C 3) -179.82 -0.000106 0.30 -179.52
91. D(H 16,C 5,C 4,H 15) 179.96 -0.000013 -0.17 179.80
92. D(H 16,C 5,C 4,C 3) 0.03 -0.000080 0.31 0.33
93. D(H 18,C 6,C 3,C 2) 151.25 -0.001954 2.86 154.11
94. D(C 7,C 6,C 3,H 14) 87.07 -0.004130 4.64 91.71
95. D(C 7,C 6,C 3,C 4) -152.28 0.001082 1.65 -150.64
96. D(H 18,C 6,C 3,C 4) 27.35 0.001273 0.70 28.05
97. D(C 7,C 6,C 3,C 2) -28.39 -0.002144 3.81 -24.58
98. D(H 19,C 7,C 6,H 18) -0.81 0.000667 -0.41 -1.22
99. D(H 19,C 7,C 6,C 3) 178.82 0.000865 -1.36 177.46
100. D(C 8,C 7,C 6,H 18) 179.51 0.000193 -0.18 179.33
101. D(C 8,C 7,C 6,C 3) -0.86 0.000392 -1.13 -1.99
102. D(H 21,C 8,C 7,C 6) 121.49 -0.000139 -1.40 120.09
103. D(H 20,C 8,C 7,H 19) 57.54 0.001307 -2.17 55.37
104. D(H 20,C 8,C 7,C 6) -122.77 0.001773 -2.39 -125.16
105. D(C 1,C 8,C 7,H 19) 177.36 -0.000400 -0.77 176.58
106. D(C 1,C 8,C 7,C 6) -2.95 0.000066 -0.99 -3.95
107. D(H 20,C 8,C 1,H 11) 36.87 -0.001382 2.04 38.91
108. D(H 20,C 8,C 1,C 2) 155.03 -0.000162 1.60 156.62
109. D(H 20,C 8,C 1,C 0) -84.09 -0.004262 3.80 -80.29
110. D(C 7,C 8,C 1,H 11) -82.07 0.001276 0.25 -81.82
111. D(C 7,C 8,C 1,C 2) 36.09 0.002496 -0.19 35.89
112. D(C 7,C 8,C 1,C 0) 156.97 -0.001604 2.01 158.98
113. D(H 23,C 9,C 0,H 10) 179.80 0.000290 -0.07 179.73
114. D(H 23,C 9,C 0,C 1) -0.26 -0.000071 -0.14 -0.39
115. D(H 22,C 9,C 0,H 10) -0.29 0.000331 -0.11 -0.39
116. D(H 22,C 9,C 0,C 1) 179.65 -0.000030 -0.18 179.48
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.777 %)
Internal coordinates : 0.000 s ( 1.239 %)
B/P matrices and projection : 0.002 s (36.694 %)
Hessian update/contruction : 0.000 s ( 4.747 %)
Making the step : 0.001 s (14.178 %)
Converting the step to Cartesian: 0.000 s ( 1.596 %)
Storing new data : 0.000 s ( 0.357 %)
Checking convergence : 0.000 s ( 0.462 %)
Final printing : 0.002 s (39.929 %)
Total time : 0.005 s
Time for energy+gradient : 5.081 s
Time for complete geometry iter : 5.710 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.421273 0.475200 -0.106275
C 1.115126 -0.237005 -0.359070
C -0.088152 0.651716 0.058867
C -1.409390 -0.023045 -0.370539
C -2.658355 0.752443 -0.010816
C -2.710107 1.942476 0.612791
C -1.461644 -1.414218 0.244824
C -0.353748 -2.095668 0.600039
C 1.051822 -1.587322 0.393611
C 3.320743 0.774376 -1.062015
H 2.621831 0.758493 0.944990
H 1.032020 -0.419881 -1.452523
H 0.017658 1.658333 -0.392246
H -0.082695 0.741046 1.165895
H -1.381717 -0.123998 -1.482917
H -3.609249 0.262033 -0.294596
H -1.807917 2.490446 0.929312
H -3.681210 2.415125 0.833024
H -2.453154 -1.867140 0.423484
H -0.456560 -3.084458 1.080987
H 1.617321 -2.352325 -0.183111
H 1.575123 -1.507107 1.373649
H 4.260227 1.303395 -0.838441
H 3.120755 0.487082 -2.108923
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.575543 0.897997 -0.200831
1 C 6.0000 0 12.011 2.107282 -0.447875 -0.678544
2 C 6.0000 0 12.011 -0.166583 1.231564 0.111242
3 C 6.0000 0 12.011 -2.663360 -0.043549 -0.700218
4 C 6.0000 0 12.011 -5.023563 1.421911 -0.020439
5 C 6.0000 0 12.011 -5.121359 3.670749 1.158008
6 C 6.0000 0 12.011 -2.762106 -2.672485 0.462650
7 C 6.0000 0 12.011 -0.668487 -3.960238 1.133910
8 C 6.0000 0 12.011 1.987655 -2.999604 0.743817
9 C 6.0000 0 12.011 6.275294 1.463359 -2.006918
10 H 1.0000 0 1.008 4.954542 1.433345 1.785773
11 H 1.0000 0 1.008 1.950235 -0.793460 -2.744870
12 H 1.0000 0 1.008 0.033369 3.133795 -0.741237
13 H 1.0000 0 1.008 -0.156271 1.400375 2.203221
14 H 1.0000 0 1.008 -2.611067 -0.234322 -2.802307
15 H 1.0000 0 1.008 -6.820493 0.495171 -0.556706
16 H 1.0000 0 1.008 -3.416468 4.706261 1.756145
17 H 1.0000 0 1.008 -6.956478 4.563925 1.574186
18 H 1.0000 0 1.008 -4.635789 -3.528384 0.800268
19 H 1.0000 0 1.008 -0.862773 -5.828780 2.042769
20 H 1.0000 0 1.008 3.056293 -4.445250 -0.346030
21 H 1.0000 0 1.008 2.976551 -2.848020 2.595820
22 H 1.0000 0 1.008 8.050662 2.463060 -1.584425
23 H 1.0000 0 1.008 5.897371 0.920452 -3.985286
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.509027068192 0.00000000 0.00000000
C 2 1 0 1.553181558915 110.81979666 0.00000000
C 3 2 1 1.544461267588 109.75183466 172.97813114
C 4 3 2 1.513504874792 114.58293240 179.81625361
C 5 4 3 1.344523817563 126.54863287 0.86500991
C 4 3 2 1.522092306936 108.43792979 56.37056574
C 7 4 3 1.348326505500 122.69953226 335.46344579
C 8 7 4 1.508858653298 123.99474219 358.01900305
C 1 2 3 1.346102044002 124.35518538 240.41524348
H 1 2 3 1.107085237569 115.89028320 60.28722946
H 2 1 3 1.111750193397 107.88464505 117.44755230
H 3 2 1 1.108140820891 109.64897056 50.26631189
H 3 2 1 1.110639559058 108.08487659 291.07638607
H 4 3 2 1.117291676044 107.16320177 299.18582405
H 5 4 3 1.106902238382 114.89558738 181.39652723
H 6 5 4 1.101999481202 122.80770867 0.33805834
H 6 5 4 1.102243471957 120.40557348 180.48214710
H 7 4 3 1.104603961212 118.09720916 154.14481121
H 8 7 4 1.104348840554 119.39025114 177.46077705
H 9 8 7 1.112486767871 108.22634325 234.81489636
H 9 8 7 1.113890444749 109.96995475 120.07184203
H 10 1 2 1.101125302993 122.19020755 179.47632649
H 10 1 2 1.103878833386 119.63423281 359.60280892
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.851647887557 0.00000000 0.00000000
C 2 1 0 2.935087782606 110.81979666 0.00000000
C 3 2 1 2.918608820190 109.75183466 172.97813114
C 4 3 2 2.860109715712 114.58293240 179.81625361
C 5 4 3 2.540781795728 126.54863287 0.86500991
C 4 3 2 2.876337610657 108.43792979 56.37056574
C 7 4 3 2.547967834503 122.69953226 335.46344579
C 8 7 4 2.851329629530 123.99474219 358.01900305
C 1 2 3 2.543764211475 124.35518538 240.41524348
H 1 2 3 2.092087905912 115.89028320 60.28722946
H 2 1 3 2.100903394854 107.88464505 117.44755230
H 3 2 1 2.094082669303 109.64897056 50.26631189
H 3 2 1 2.098804600118 108.08487659 291.07638607
H 4 3 2 2.111375279433 107.16320177 299.18582405
H 5 4 3 2.091742087567 114.89558738 181.39652723
H 6 5 4 2.082477219196 122.80770867 0.33805834
H 6 5 4 2.082938294901 120.40557348 180.48214710
H 7 4 3 2.087398973134 118.09720916 154.14481121
H 8 7 4 2.086916864960 119.39025114 177.46077705
H 9 8 7 2.102295318887 108.22634325 234.81489636
H 9 8 7 2.104947883767 109.96995475 120.07184203
H 10 1 2 2.080825261789 122.19020755 179.47632649
H 10 1 2 2.086028680132 119.63423281 359.60280892
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4765
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11961
la=0 lb=0: 1582 shell pairs
la=1 lb=0: 1789 shell pairs
la=1 lb=1: 536 shell pairs
la=2 lb=0: 515 shell pairs
la=2 lb=1: 296 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.71
MB left = 4086.29
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.625269857577 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.037e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104641
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4360
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6106762579781275 0.00e+00 7.08e-04 6.53e-03 2.07e-02 0.700 0.1
2 -388.6115374993458431 -8.61e-04 6.43e-04 5.93e-03 1.60e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6121984530500981 -6.61e-04 4.97e-04 4.48e-03 1.16e-02 0.700 0.1
4 -388.6126669051512295 -4.68e-04 1.22e-03 1.07e-02 8.26e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6137645953692186 -1.10e-03 4.84e-05 2.62e-04 1.24e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6137652736866244 -6.78e-07 4.34e-05 3.17e-04 5.47e-05 0.1
7 -388.6137652804689537 -6.78e-09 2.38e-05 2.66e-04 7.55e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61376545266074 Eh -10574.71817 eV
Components:
Nuclear Repulsion : 499.62526985757682 Eh 13595.49477 eV
Electronic Energy : -888.23903531023757 Eh -24170.21294 eV
One Electron Energy: -1513.42273955356109 Eh -41182.32641 eV
Two Electron Energy: 625.18370424332352 Eh 17012.11347 eV
Virial components:
Potential Energy : -772.43923536520447 Eh -21019.14019 eV
Kinetic Energy : 383.82546991254367 Eh 10444.42202 eV
Virial Ratio : 2.01247518967725
DFT components:
N(Alpha) : 37.000025789012 electrons
N(Beta) : 37.000025789012 electrons
N(Total) : 74.000051578024 electrons
E(X) : -56.299551849836 Eh
E(C) : -2.426770165208 Eh
E(XC) : -58.726322015045 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.7823e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6592e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.3786e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2403e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.5500e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6033e-04 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024194923
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.637960376058
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000450228 0.000196165 -0.000000345
2 C : 0.000247483 -0.000013174 -0.000087179
3 C : -0.000006451 0.000247007 0.000016264
4 C : -0.000283384 0.000028698 -0.000152806
5 C : -0.000444741 0.000198754 -0.000052835
6 C : -0.000336894 0.000416202 0.000123064
7 C : -0.000292208 -0.000389306 0.000028895
8 C : -0.000040610 -0.000544926 0.000168558
9 C : 0.000206685 -0.000383610 0.000144026
10 C : 0.000449041 0.000189795 -0.000206881
11 H : 0.000122681 0.000060399 0.000031273
12 H : 0.000083267 0.000003712 -0.000067908
13 H : 0.000004248 0.000126246 -0.000034677
14 H : 0.000008218 0.000058971 0.000059686
15 H : -0.000092666 0.000005816 -0.000098670
16 H : -0.000109762 0.000034971 -0.000013995
17 H : -0.000083465 0.000113474 0.000044705
18 H : -0.000060801 0.000062250 0.000026262
19 H : -0.000091888 -0.000114060 0.000020378
20 H : -0.000018027 -0.000126535 0.000052306
21 H : 0.000054646 -0.000143627 0.000007592
22 H : 0.000062917 -0.000098215 0.000080436
23 H : 0.000070625 0.000032799 -0.000022637
24 H : 0.000100857 0.000038195 -0.000065512
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 ... 0.0015160604
RMS gradient ... 0.0001786694
MAX gradient ... 0.0005449258
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000341109 0.001772463 0.003781470
2 C : 0.000764024 -0.006333901 -0.005845597
3 C : -0.000595200 0.008754490 0.005601965
4 C : -0.003222259 -0.002866221 -0.008691963
5 C : -0.002153695 -0.001282610 0.000741686
6 C : 0.002116198 0.000497779 0.000018172
7 C : -0.000495063 0.002372805 0.003143745
8 C : -0.001031893 -0.002067230 -0.001491326
9 C : 0.003701564 0.002033632 0.004749686
10 C : 0.002916438 0.001080903 -0.002241030
11 H : 0.000183363 0.000005041 0.000002739
12 H : 0.000161535 0.001360630 0.000087565
13 H : 0.000690311 -0.000516043 -0.000842435
14 H : 0.000502340 -0.003966687 -0.000319035
15 H : 0.002231529 0.000706513 0.000665343
16 H : -0.000522509 0.000078989 -0.000032406
17 H : 0.000305225 0.000636328 0.000373365
18 H : -0.000877330 -0.000299158 -0.000014287
19 H : -0.000297145 -0.000785801 0.000977034
20 H : 0.000281125 -0.000196008 0.000644296
21 H : -0.002462412 -0.000375009 -0.001490601
22 H : 0.000195337 0.000257584 -0.000666404
23 H : 0.000025715 0.000193710 0.000561410
24 H : -0.002076089 -0.001062197 0.000286610
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001317182 0.0001641271 0.0003750353
Norm of the Cartesian gradient ... 0.0207154567
RMS gradient ... 0.0024413400
MAX gradient ... 0.0087544897
-------
TIMINGS
-------
Total SCF gradient time .... 0.699 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.7%)
RI-J Coulomb gradient .... 0.145 sec ( 20.8%)
XC gradient .... 0.487 sec ( 69.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.637960376 Eh
Current gradient norm .... 0.020715457 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 .... 0.959304522
Lowest eigenvalues of augmented Hessian:
-0.002070159 0.012181902 0.013995219 0.014061926 0.020469353
Length of the computed step .... 0.294352383
The final length of the internal step .... 0.294352383
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0273299327
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0590806224 RMS(Int)= 0.0274933203
Iter 5: RMS(Cart)= 0.0000000298 RMS(Int)= 0.0000000252
done
Storing new coordinates .... done
The predicted energy change is .... -0.001124762
Previously predicted energy change .... -0.002750055
Actually observed energy change .... -0.003509592
Ratio of predicted to observed change .... 1.276189581
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0035095915 0.0000050000 NO
RMS gradient 0.0011066920 0.0001000000 NO
MAX gradient 0.0039939625 0.0003000000 NO
RMS step 0.0273299327 0.0020000000 NO
MAX step 0.1091025264 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0063 Max(Angles) 1.99
Max(Dihed) 6.25 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) 1.5090 0.001954 -0.0048 1.5042
2. B(C 2,C 1) 1.5532 0.003078 -0.0052 1.5480
3. B(C 3,C 2) 1.5445 0.003994 -0.0063 1.5381
4. B(C 4,C 3) 1.5135 0.001005 -0.0016 1.5119
5. B(C 5,C 4) 1.3445 0.000862 0.0002 1.3448
6. B(C 6,C 3) 1.5221 0.001389 -0.0009 1.5212
7. B(C 7,C 6) 1.3483 0.000925 0.0002 1.3485
8. B(C 8,C 7) 1.5089 0.001247 -0.0024 1.5064
9. B(C 8,C 1) 1.5472 0.000042 0.0031 1.5504
10. B(C 9,C 0) 1.3461 0.001610 -0.0017 1.3444
11. B(H 10,C 0) 1.1071 0.000039 0.0014 1.1085
12. B(H 11,C 1) 1.1118 -0.000322 0.0016 1.1134
13. B(H 12,C 2) 1.1081 -0.000060 0.0005 1.1087
14. B(H 13,C 2) 1.1106 -0.000634 0.0019 1.1126
15. B(H 14,C 3) 1.1173 -0.000670 0.0025 1.1198
16. B(H 15,C 4) 1.1069 0.000420 0.0004 1.1073
17. B(H 16,C 5) 1.1020 0.000677 0.0005 1.1025
18. B(H 17,C 5) 1.1022 0.000641 -0.0003 1.1020
19. B(H 18,C 6) 1.1046 0.000748 -0.0003 1.1043
20. B(H 19,C 7) 1.1043 0.000429 0.0000 1.1044
21. B(H 20,C 8) 1.1125 -0.000220 -0.0006 1.1119
22. B(H 21,C 8) 1.1139 -0.000478 0.0015 1.1154
23. B(H 22,C 9) 1.1011 0.000230 0.0001 1.1012
24. B(H 23,C 9) 1.1039 0.000378 0.0005 1.1044
25. A(C 9,C 0,H 10) 119.75 0.001417 -0.41 119.34
26. A(C 1,C 0,C 9) 124.36 -0.003168 1.09 125.44
27. A(C 1,C 0,H 10) 115.89 0.001750 -0.68 115.22
28. A(C 0,C 1,C 2) 110.82 -0.000797 0.83 111.65
29. A(C 2,C 1,C 8) 109.68 -0.000350 0.47 110.15
30. A(C 0,C 1,H 11) 107.88 -0.000171 -0.21 107.67
31. A(C 2,C 1,H 11) 107.51 -0.000253 0.12 107.63
32. A(C 0,C 1,C 8) 111.46 0.000141 -0.08 111.38
33. A(C 8,C 1,H 11) 109.38 0.001456 -1.14 108.25
34. A(C 3,C 2,H 13) 108.45 -0.001425 0.41 108.86
35. A(H 12,C 2,H 13) 109.40 0.002751 -1.99 107.42
36. A(C 1,C 2,C 3) 109.75 -0.001211 1.39 111.14
37. A(C 1,C 2,H 13) 108.08 -0.000486 0.77 108.86
38. A(C 1,C 2,H 12) 109.65 -0.000124 0.12 109.76
39. A(C 3,C 2,H 12) 111.43 0.000471 -0.57 110.86
40. A(C 2,C 3,C 4) 114.58 0.000124 0.28 114.86
41. A(C 4,C 3,C 6) 110.11 -0.000819 0.30 110.41
42. A(C 4,C 3,H 14) 107.66 0.001566 -1.51 106.15
43. A(C 2,C 3,H 14) 107.16 -0.000951 0.23 107.39
44. A(C 2,C 3,C 6) 108.44 -0.000991 1.85 110.29
45. A(C 6,C 3,H 14) 108.71 0.001177 -1.15 107.56
46. A(C 5,C 4,H 15) 118.55 0.000371 -0.15 118.40
47. A(C 3,C 4,H 15) 114.90 0.001038 -0.37 114.52
48. A(C 3,C 4,C 5) 126.55 -0.001410 0.53 127.07
49. A(H 16,C 5,H 17) 116.79 0.000153 -0.07 116.72
50. A(C 4,C 5,H 17) 120.41 -0.001197 0.39 120.79
51. A(C 4,C 5,H 16) 122.81 0.001044 -0.32 122.49
52. A(C 3,C 6,H 18) 118.10 0.000691 -0.34 117.76
53. A(C 3,C 6,C 7) 122.70 0.000435 0.10 122.79
54. A(C 7,C 6,H 18) 119.19 -0.001126 0.24 119.43
55. A(C 6,C 7,C 8) 123.99 -0.000086 0.07 124.07
56. A(C 8,C 7,H 19) 116.61 -0.000303 0.10 116.71
57. A(C 6,C 7,H 19) 119.39 0.000388 -0.17 119.22
58. A(C 1,C 8,C 7) 113.50 0.000314 0.21 113.70
59. A(H 20,C 8,H 21) 105.48 0.000395 -0.57 104.91
60. A(C 7,C 8,H 21) 109.97 0.001036 -0.76 109.21
61. A(C 1,C 8,H 21) 110.24 -0.000517 -0.13 110.11
62. A(C 7,C 8,H 20) 108.23 -0.001433 1.05 109.27
63. A(C 1,C 8,H 20) 109.10 0.000185 0.19 109.29
64. A(H 22,C 9,H 23) 118.18 0.001992 -0.76 117.42
65. A(C 0,C 9,H 23) 119.63 -0.002843 0.98 120.61
66. A(C 0,C 9,H 22) 122.19 0.000852 -0.22 121.97
67. D(C 8,C 1,C 0,H 10) -62.17 0.000602 -0.81 -62.97
68. D(C 2,C 1,C 0,H 10) 60.29 -0.000311 0.33 60.62
69. D(H 11,C 1,C 0,C 9) -2.14 -0.000953 0.74 -1.40
70. D(C 2,C 1,C 0,C 9) -119.58 -0.000099 0.28 -119.31
71. D(C 8,C 1,C 0,C 9) 117.96 0.000815 -0.86 117.10
72. D(C 3,C 2,C 1,C 8) -63.54 -0.001395 2.42 -61.12
73. D(C 3,C 2,C 1,C 0) 172.98 -0.000789 1.65 174.63
74. D(H 12,C 2,C 1,H 11) -67.41 0.000297 1.14 -66.27
75. D(H 12,C 2,C 1,C 0) 50.27 -0.000502 1.40 51.66
76. D(H 12,C 2,C 1,C 8) 173.75 -0.001108 2.17 175.91
77. D(C 3,C 2,C 1,H 11) 55.30 0.000010 1.39 56.69
78. D(C 4,C 3,C 2,H 13) 61.94 0.001557 -4.39 57.56
79. D(C 4,C 3,C 2,C 1) 179.82 -0.000545 -2.53 177.29
80. D(C 6,C 3,C 2,C 1) 56.37 0.001198 -4.39 51.98
81. D(C 4,C 3,C 2,H 12) -58.53 -0.001215 -1.81 -60.34
82. D(C 6,C 3,C 2,H 13) -61.50 0.003301 -6.25 -67.75
83. D(C 6,C 3,C 2,H 12) 178.02 0.000528 -3.67 174.35
84. D(H 15,C 4,C 3,C 6) -56.06 -0.001004 1.48 -54.58
85. D(C 5,C 4,C 3,H 14) -118.23 0.000715 -0.67 -118.90
86. D(H 15,C 4,C 3,C 2) -178.60 0.000848 -1.30 -179.90
87. D(C 5,C 4,C 3,C 6) 123.41 -0.001164 1.51 124.92
88. D(C 5,C 4,C 3,C 2) 0.87 0.000688 -1.26 -0.40
89. D(H 17,C 5,C 4,H 15) -0.07 0.000051 -0.24 -0.30
90. D(H 17,C 5,C 4,C 3) -179.52 0.000214 -0.27 -179.79
91. D(H 16,C 5,C 4,H 15) 179.79 -0.000105 0.07 179.86
92. D(H 16,C 5,C 4,C 3) 0.34 0.000057 0.04 0.38
93. D(H 18,C 6,C 3,C 2) 154.14 -0.001036 3.52 157.66
94. D(C 7,C 6,C 3,H 14) 91.65 -0.002017 4.61 96.26
95. D(C 7,C 6,C 3,C 4) -150.63 0.000103 2.19 -148.44
96. D(H 18,C 6,C 3,C 4) 28.05 0.000054 1.79 29.84
97. D(C 7,C 6,C 3,C 2) -24.54 -0.000987 3.92 -20.62
98. D(H 19,C 7,C 6,H 18) -1.21 0.000022 0.02 -1.18
99. D(H 19,C 7,C 6,C 3) 177.46 -0.000004 -0.38 177.08
100. D(C 8,C 7,C 6,H 18) 179.35 0.000038 -0.38 178.97
101. D(C 8,C 7,C 6,C 3) -1.98 0.000012 -0.79 -2.77
102. D(H 21,C 8,C 7,C 6) 120.07 0.000507 -2.50 117.57
103. D(H 20,C 8,C 7,H 19) 55.36 0.000747 -3.36 52.00
104. D(H 20,C 8,C 7,C 6) -125.19 0.000735 -2.97 -128.16
105. D(C 1,C 8,C 7,H 19) 176.61 0.000171 -2.28 174.32
106. D(C 1,C 8,C 7,C 6) -3.94 0.000159 -1.89 -5.83
107. D(H 20,C 8,C 1,H 11) 38.92 -0.000997 2.81 41.73
108. D(H 20,C 8,C 1,C 2) 156.60 -0.000651 2.56 159.16
109. D(H 20,C 8,C 1,C 0) -80.29 -0.001815 3.89 -76.40
110. D(C 7,C 8,C 1,H 11) -81.84 0.000491 1.22 -80.62
111. D(C 7,C 8,C 1,C 2) 35.84 0.000837 0.97 36.81
112. D(C 7,C 8,C 1,C 0) 158.95 -0.000327 2.30 161.24
113. D(H 23,C 9,C 0,H 10) 179.74 0.000082 0.03 179.77
114. D(H 23,C 9,C 0,C 1) -0.40 -0.000138 0.09 -0.31
115. D(H 22,C 9,C 0,H 10) -0.39 0.000051 0.10 -0.29
116. D(H 22,C 9,C 0,C 1) 179.48 -0.000169 0.15 179.63
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.317 %)
Internal coordinates : 0.000 s ( 0.317 %)
B/P matrices and projection : 0.001 s (14.436 %)
Hessian update/contruction : 0.000 s ( 3.904 %)
Making the step : 0.001 s (12.027 %)
Converting the step to Cartesian: 0.000 s ( 1.284 %)
Storing new data : 0.000 s ( 0.334 %)
Checking convergence : 0.000 s ( 0.422 %)
Final printing : 0.004 s (66.960 %)
Total time : 0.006 s
Time for energy+gradient : 4.691 s
Time for complete geometry iter : 5.497 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.423732 0.473318 -0.118479
C 1.116643 -0.230572 -0.360743
C -0.091188 0.661419 0.014975
C -1.417067 -0.020133 -0.362309
C -2.659736 0.748909 0.025299
C -2.715157 1.935003 0.656568
C -1.463999 -1.427621 0.212175
C -0.354933 -2.101697 0.578814
C 1.046379 -1.574235 0.409957
C 3.345075 0.751492 -1.057137
H 2.610193 0.774778 0.931854
H 1.048266 -0.449644 -1.450212
H 0.001249 1.648468 -0.481379
H -0.078388 0.838892 1.113226
H -1.442513 -0.109906 -1.478224
H -3.611176 0.252066 -0.246682
H -1.810449 2.487047 0.960131
H -3.684152 2.403541 0.892887
H -2.455181 -1.893082 0.355186
H -0.457648 -3.102203 1.034961
H 1.663243 -2.333383 -0.118684
H 1.521420 -1.466286 1.413325
H 4.282737 1.276423 -0.816355
H 3.182651 0.457405 -2.109153
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.580190 0.894442 -0.223894
1 C 6.0000 0 12.011 2.110150 -0.435718 -0.681705
2 C 6.0000 0 12.011 -0.172320 1.249901 0.028298
3 C 6.0000 0 12.011 -2.677869 -0.038046 -0.684665
4 C 6.0000 0 12.011 -5.026173 1.415234 0.047808
5 C 6.0000 0 12.011 -5.130902 3.656627 1.240734
6 C 6.0000 0 12.011 -2.766557 -2.697812 0.400952
7 C 6.0000 0 12.011 -0.670726 -3.971631 1.093799
8 C 6.0000 0 12.011 1.977369 -2.974873 0.774707
9 C 6.0000 0 12.011 6.321275 1.420113 -1.997700
10 H 1.0000 0 1.008 4.932550 1.464118 1.760948
11 H 1.0000 0 1.008 1.980935 -0.849704 -2.740504
12 H 1.0000 0 1.008 0.002361 3.115153 -0.909675
13 H 1.0000 0 1.008 -0.148132 1.585277 2.103692
14 H 1.0000 0 1.008 -2.725954 -0.207693 -2.793438
15 H 1.0000 0 1.008 -6.824134 0.476336 -0.466161
16 H 1.0000 0 1.008 -3.421252 4.699838 1.814385
17 H 1.0000 0 1.008 -6.962037 4.542034 1.687313
18 H 1.0000 0 1.008 -4.639620 -3.577407 0.671205
19 H 1.0000 0 1.008 -0.864829 -5.862315 1.955792
20 H 1.0000 0 1.008 3.143073 -4.409456 -0.224281
21 H 1.0000 0 1.008 2.875067 -2.770879 2.670798
22 H 1.0000 0 1.008 8.093200 2.412089 -1.542688
23 H 1.0000 0 1.008 6.014339 0.864370 -3.985722
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504205394430 0.00000000 0.00000000
C 2 1 0 1.547794375656 111.67380361 0.00000000
C 3 2 1 1.537794959684 110.96813584 174.63241503
C 4 3 2 1.511916843005 114.85471252 177.29441708
C 5 4 3 1.344764197219 127.07475003 359.64260110
C 4 3 2 1.520939353249 110.12543444 51.92702305
C 7 4 3 1.348640207020 122.67313296 339.42666322
C 8 7 4 1.506785426291 124.01179145 357.22884156
C 1 2 3 1.344370573037 125.44345839 240.66793293
H 1 2 3 1.108532832202 115.21528158 60.59442750
H 2 1 3 1.113378470564 107.64030303 117.93802808
H 3 2 1 1.108682880228 109.83630031 51.65903983
H 3 2 1 1.112571843490 108.81846933 294.35577321
H 4 3 2 1.119808979987 107.43420614 295.07668152
H 5 4 3 1.107277962100 114.52129705 180.14315588
H 6 5 4 1.102451519790 122.48625036 0.37931601
H 6 5 4 1.101964412050 120.79213669 180.21252640
H 7 4 3 1.104331746257 117.81752002 157.69878747
H 8 7 4 1.104370432515 119.24952827 177.07062192
H 9 8 7 1.111885460337 109.28284244 231.83131926
H 9 8 7 1.115376414525 109.21771379 117.57300067
H 10 1 2 1.101244283500 121.97186014 179.63179569
H 10 1 2 1.104357679136 120.61217055 359.69077158
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842536244641 0.00000000 0.00000000
C 2 1 0 2.924907481614 111.67380361 0.00000000
C 3 2 1 2.906011323928 110.96813584 174.63241503
C 4 3 2 2.857108770543 114.85471252 177.29441708
C 5 4 3 2.541236047447 127.07475003 359.64260110
C 4 3 2 2.874158843944 110.12543444 51.92702305
C 7 4 3 2.548560644463 122.67313296 339.42666322
C 8 7 4 2.847411798273 124.01179145 357.22884156
C 1 2 3 2.540492205543 125.44345839 240.66793293
H 1 2 3 2.094823463323 115.21528158 60.59442750
H 2 1 3 2.103980392769 107.64030303 117.93802808
H 3 2 1 2.095107012998 109.83630031 51.65903983
H 3 2 1 2.102456088508 108.81846933 294.35577321
H 4 3 2 2.116132294482 107.43420614 295.07668152
H 5 4 3 2.092452102495 114.52129705 180.14315588
H 6 5 4 2.083331448329 122.48625036 0.37931601
H 6 5 4 2.082410948103 120.79213669 180.21252640
H 7 4 3 2.086884561420 117.81752002 157.69878747
H 8 7 4 2.086957667853 119.24952827 177.07062192
H 9 8 7 2.101159012326 109.28284244 231.83131926
H 9 8 7 2.107755959687 109.21771379 117.57300067
H 10 1 2 2.081050102361 121.97186014 179.63179569
H 10 1 2 2.086933567461 120.61217055 359.69077158
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4760
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11958
la=0 lb=0: 1579 shell pairs
la=1 lb=0: 1789 shell pairs
la=1 lb=1: 534 shell pairs
la=2 lb=0: 515 shell pairs
la=2 lb=1: 296 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.70
MB left = 4086.30
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.203465775494 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.956e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104649
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4360
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6121222544651914 0.00e+00 6.71e-04 5.97e-03 1.88e-02 0.700 0.1
2 -388.6129718610885107 -8.50e-04 6.16e-04 5.43e-03 1.45e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6136281943525432 -6.56e-04 4.78e-04 4.10e-03 1.06e-02 0.700 0.1
4 -388.6140945000625493 -4.66e-04 1.18e-03 9.85e-03 7.50e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6151878929491090 -1.09e-03 4.64e-05 1.98e-04 1.24e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6151886321229654 -7.39e-07 4.25e-05 1.94e-04 6.60e-05 0.1
7 -388.6151887183952454 -8.63e-08 2.45e-05 2.27e-04 7.00e-05 0.1
8 -388.6151887782528433 -5.99e-08 2.19e-05 1.39e-04 6.01e-05 0.1
9 -388.6151888262010630 -4.79e-08 1.24e-05 9.63e-05 2.29e-05 0.1
10 -388.6151888550520539 -2.89e-08 8.09e-06 4.04e-05 1.30e-05 0.1
11 -388.6151888660421605 -1.10e-08 3.30e-06 4.17e-05 1.02e-05 0.1
12 -388.6151888674961015 -1.45e-09 2.76e-06 2.32e-05 1.64e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61518887030019 Eh -10574.75690 eV
Components:
Nuclear Repulsion : 499.20346577549429 Eh 13584.01690 eV
Electronic Energy : -887.81865464579448 Eh -24158.77380 eV
One Electron Energy: -1512.56249121841893 Eh -41158.91787 eV
Two Electron Energy: 624.74383657262445 Eh 17000.14406 eV
Virial components:
Potential Energy : -772.44642733523415 Eh -21019.33589 eV
Kinetic Energy : 383.83123846493396 Eh 10444.57899 eV
Virial Ratio : 2.01246368175894
DFT components:
N(Alpha) : 37.000005449571 electrons
N(Beta) : 37.000005449571 electrons
N(Total) : 74.000010899141 electrons
E(X) : -56.301602357590 Eh
E(C) : -2.426679964173 Eh
E(XC) : -58.728282321763 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.4539e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3164e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.7605e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2393e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6396e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.2432e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024138848
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639327718567
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000447151 0.000193719 -0.000001622
2 C : 0.000248524 -0.000011525 -0.000085899
3 C : -0.000005779 0.000255043 -0.000000929
4 C : -0.000284974 0.000029847 -0.000153364
5 C : -0.000443961 0.000198676 -0.000044189
6 C : -0.000335641 0.000412184 0.000134444
7 C : -0.000293836 -0.000394461 0.000017200
8 C : -0.000038809 -0.000549477 0.000163730
9 C : 0.000207653 -0.000380307 0.000151408
10 C : 0.000451064 0.000184701 -0.000203055
11 H : 0.000122158 0.000060211 0.000030611
12 H : 0.000082379 0.000002867 -0.000066244
13 H : 0.000004105 0.000125356 -0.000043818
14 H : 0.000007667 0.000068922 0.000057567
15 H : -0.000092440 0.000006151 -0.000096829
16 H : -0.000109657 0.000034710 -0.000010650
17 H : -0.000083340 0.000112272 0.000047501
18 H : -0.000060315 0.000061421 0.000028098
19 H : -0.000090827 -0.000114036 0.000016545
20 H : -0.000017660 -0.000126088 0.000050391
21 H : 0.000054493 -0.000141490 0.000011710
22 H : 0.000061318 -0.000096910 0.000083832
23 H : 0.000070897 0.000032013 -0.000022111
24 H : 0.000099829 0.000036201 -0.000064325
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 ... 0.0015171836
RMS gradient ... 0.0001788018
MAX gradient ... 0.0005494769
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000310723 -0.000189542 -0.001022775
2 C : 0.001765179 0.000134649 -0.000795641
3 C : -0.001013326 0.003664531 0.000758658
4 C : -0.000841645 -0.000657976 -0.001692461
5 C : 0.000058299 -0.001236309 -0.000983906
6 C : 0.000164206 0.000456302 0.000395336
7 C : -0.002079021 0.000346076 0.000408192
8 C : 0.000388682 -0.001087442 0.000310650
9 C : 0.001777121 -0.000906397 0.001085121
10 C : 0.001266529 0.000673107 0.000065868
11 H : -0.000163285 -0.000051568 0.000633928
12 H : 0.000817978 0.000511854 -0.000265767
13 H : 0.000411847 -0.000069501 0.000297996
14 H : 0.000090314 -0.000890540 0.000038160
15 H : 0.000718262 0.000365427 0.000054021
16 H : -0.000605328 -0.000096184 -0.000065877
17 H : 0.000537293 0.000499525 0.000230398
18 H : -0.000621941 0.000048229 0.000146843
19 H : -0.000388469 -0.000645598 0.000571892
20 H : 0.000027210 -0.000086360 0.000808495
21 H : -0.001153101 -0.000129140 -0.000594042
22 H : -0.000103742 -0.000278465 -0.000151250
23 H : 0.000076586 0.000185801 0.000108304
24 H : -0.000818924 -0.000560478 -0.000342145
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001561404 0.0000350182 0.0003445548
Norm of the Cartesian gradient ... 0.0070132418
RMS gradient ... 0.0008265185
MAX gradient ... 0.0036645313
-------
TIMINGS
-------
Total SCF gradient time .... 0.839 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.046 sec ( 5.5%)
RI-J Coulomb gradient .... 0.221 sec ( 26.3%)
XC gradient .... 0.529 sec ( 63.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.639327719 Eh
Current gradient norm .... 0.007013242 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 .... 0.975459640
Lowest eigenvalues of augmented Hessian:
-0.000604446 0.009765854 0.012185650 0.014080402 0.020459286
Length of the computed step .... 0.225717502
The final length of the internal step .... 0.225717502
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0209573440
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0455904539 RMS(Int)= 0.8244427613
done
Storing new coordinates .... done
The predicted energy change is .... -0.000317621
Previously predicted energy change .... -0.001124762
Actually observed energy change .... -0.001367343
Ratio of predicted to observed change .... 1.215672536
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0013673425 0.0000050000 NO
RMS gradient 0.0005972326 0.0001000000 NO
MAX gradient 0.0025315056 0.0003000000 NO
RMS step 0.0209573440 0.0020000000 NO
MAX step 0.0683223974 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0058 Max(Angles) 0.86
Max(Dihed) 3.91 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) 1.5042 -0.000020 -0.0012 1.5030
2. B(C 2,C 1) 1.5478 0.002532 -0.0058 1.5420
3. B(C 3,C 2) 1.5378 0.002317 -0.0049 1.5329
4. B(C 4,C 3) 1.5119 0.000148 -0.0004 1.5115
5. B(C 5,C 4) 1.3448 0.001254 -0.0008 1.3440
6. B(C 6,C 3) 1.5209 0.001527 -0.0019 1.5191
7. B(C 7,C 6) 1.3486 0.001580 -0.0010 1.3477
8. B(C 8,C 7) 1.5068 0.001080 -0.0026 1.5042
9. B(C 8,C 1) 1.5506 0.002034 -0.0024 1.5482
10. B(C 9,C 0) 1.3444 0.000535 -0.0009 1.3435
11. B(H 10,C 0) 1.1085 0.000560 -0.0003 1.1082
12. B(H 11,C 1) 1.1134 0.000109 0.0004 1.1138
13. B(H 12,C 2) 1.1087 -0.000161 0.0006 1.1093
14. B(H 13,C 2) 1.1126 -0.000102 0.0008 1.1133
15. B(H 14,C 3) 1.1198 -0.000099 0.0011 1.1209
16. B(H 15,C 4) 1.1073 0.000577 -0.0006 1.1067
17. B(H 16,C 5) 1.1025 0.000758 -0.0007 1.1017
18. B(H 17,C 5) 1.1020 0.000598 -0.0008 1.1011
19. B(H 18,C 6) 1.1043 0.000695 -0.0009 1.1034
20. B(H 19,C 7) 1.1044 0.000409 -0.0005 1.1039
21. B(H 20,C 8) 1.1119 -0.000268 0.0001 1.1120
22. B(H 21,C 8) 1.1154 -0.000210 0.0009 1.1163
23. B(H 22,C 9) 1.1012 0.000178 -0.0001 1.1011
24. B(H 23,C 9) 1.1044 0.000594 -0.0006 1.1037
25. A(C 9,C 0,H 10) 119.34 0.000499 -0.24 119.10
26. A(C 1,C 0,C 9) 125.44 -0.000296 0.41 125.86
27. A(C 1,C 0,H 10) 115.22 -0.000203 -0.18 115.04
28. A(C 0,C 1,C 2) 111.67 0.000401 0.16 111.83
29. A(C 2,C 1,C 8) 110.08 -0.000611 0.17 110.25
30. A(C 0,C 1,H 11) 107.64 -0.000718 0.20 107.84
31. A(C 2,C 1,H 11) 107.64 0.000068 0.09 107.72
32. A(C 0,C 1,C 8) 111.40 0.000402 -0.17 111.22
33. A(C 8,C 1,H 11) 108.24 0.000452 -0.48 107.76
34. A(C 3,C 2,H 13) 108.83 -0.000374 0.20 109.03
35. A(H 12,C 2,H 13) 107.40 0.000411 -0.86 106.53
36. A(C 1,C 2,C 3) 110.97 -0.000384 0.74 111.71
37. A(C 1,C 2,H 13) 108.82 0.000055 0.31 109.13
38. A(C 1,C 2,H 12) 109.84 -0.000227 0.07 109.90
39. A(C 3,C 2,H 12) 110.89 0.000537 -0.47 110.42
40. A(C 2,C 3,C 4) 114.85 0.000443 -0.08 114.78
41. A(C 4,C 3,C 6) 110.40 -0.000952 0.25 110.65
42. A(C 4,C 3,H 14) 106.12 0.000289 -0.72 105.40
43. A(C 2,C 3,H 14) 107.43 -0.000608 0.22 107.66
44. A(C 2,C 3,C 6) 110.13 0.000294 0.85 110.98
45. A(C 6,C 3,H 14) 107.55 0.000566 -0.64 106.91
46. A(C 5,C 4,H 15) 118.40 -0.000262 -0.00 118.40
47. A(C 3,C 4,H 15) 114.52 0.000185 -0.17 114.35
48. A(C 3,C 4,C 5) 127.07 0.000077 0.17 127.25
49. A(H 16,C 5,H 17) 116.72 0.000034 -0.03 116.69
50. A(C 4,C 5,H 17) 120.79 -0.000367 0.20 120.99
51. A(C 4,C 5,H 16) 122.49 0.000334 -0.17 122.32
52. A(C 3,C 6,H 18) 117.82 0.000774 -0.34 117.48
53. A(C 3,C 6,C 7) 122.67 -0.000392 0.22 122.90
54. A(C 7,C 6,H 18) 119.49 -0.000385 0.11 119.60
55. A(C 6,C 7,C 8) 124.01 0.000100 -0.01 124.00
56. A(C 8,C 7,H 19) 116.74 -0.000149 0.07 116.81
57. A(C 6,C 7,H 19) 119.25 0.000049 -0.06 119.19
58. A(C 1,C 8,C 7) 113.65 0.000615 -0.18 113.47
59. A(H 20,C 8,H 21) 104.92 0.000164 -0.21 104.71
60. A(C 7,C 8,H 21) 109.22 -0.000200 -0.21 109.01
61. A(C 1,C 8,H 21) 110.12 -0.000046 -0.07 110.04
62. A(C 7,C 8,H 20) 109.28 -0.000731 0.61 109.90
63. A(C 1,C 8,H 20) 109.28 0.000154 0.06 109.34
64. A(H 22,C 9,H 23) 117.42 0.000665 -0.40 117.01
65. A(C 0,C 9,H 23) 120.61 -0.001133 0.56 121.17
66. A(C 0,C 9,H 22) 121.97 0.000468 -0.16 121.82
67. D(C 8,C 1,C 0,H 10) -62.95 0.000138 -0.35 -63.30
68. D(C 2,C 1,C 0,H 10) 60.59 -0.000066 -0.09 60.50
69. D(H 11,C 1,C 0,C 9) -1.39 -0.000140 0.14 -1.25
70. D(C 2,C 1,C 0,C 9) -119.33 -0.000007 -0.16 -119.49
71. D(C 8,C 1,C 0,C 9) 117.12 0.000197 -0.41 116.71
72. D(C 3,C 2,C 1,C 8) -61.08 0.000091 0.71 -60.37
73. D(C 3,C 2,C 1,C 0) 174.63 -0.000269 0.66 175.29
74. D(H 12,C 2,C 1,H 11) -66.28 0.000072 0.33 -65.95
75. D(H 12,C 2,C 1,C 0) 51.66 -0.000532 0.71 52.37
76. D(H 12,C 2,C 1,C 8) 175.94 -0.000172 0.76 176.70
77. D(C 3,C 2,C 1,H 11) 56.69 0.000335 0.28 56.97
78. D(C 4,C 3,C 2,H 13) 57.58 0.000346 -2.93 54.64
79. D(C 4,C 3,C 2,C 1) 177.29 -0.000059 -2.00 175.30
80. D(C 6,C 3,C 2,C 1) 51.93 0.000636 -2.98 48.95
81. D(C 4,C 3,C 2,H 12) -60.34 -0.000242 -1.71 -62.06
82. D(C 6,C 3,C 2,H 13) -67.79 0.001041 -3.91 -71.70
83. D(C 6,C 3,C 2,H 12) 174.29 0.000453 -2.69 171.60
84. D(H 15,C 4,C 3,C 6) -54.63 -0.000056 0.91 -53.73
85. D(C 5,C 4,C 3,H 14) -118.88 0.000119 0.18 -118.70
86. D(H 15,C 4,C 3,C 2) -179.86 -0.000010 -0.38 -180.24
87. D(C 5,C 4,C 3,C 6) 124.87 -0.000229 1.20 126.07
88. D(C 5,C 4,C 3,C 2) -0.36 -0.000183 -0.09 -0.44
89. D(H 17,C 5,C 4,H 15) -0.31 0.000015 -0.07 -0.38
90. D(H 17,C 5,C 4,C 3) -179.79 0.000192 -0.38 -180.17
91. D(H 16,C 5,C 4,H 15) 179.86 -0.000059 0.11 179.98
92. D(H 16,C 5,C 4,C 3) 0.38 0.000119 -0.19 0.19
93. D(H 18,C 6,C 3,C 2) 157.70 -0.000449 2.89 160.58
94. D(C 7,C 6,C 3,H 14) 96.21 -0.000607 3.06 99.27
95. D(C 7,C 6,C 3,C 4) -148.44 -0.000446 1.98 -146.46
96. D(H 18,C 6,C 3,C 4) 29.83 -0.000534 2.18 32.01
97. D(C 7,C 6,C 3,C 2) -20.57 -0.000361 2.69 -17.89
98. D(H 19,C 7,C 6,H 18) -1.17 -0.000219 0.18 -1.00
99. D(H 19,C 7,C 6,C 3) 177.07 -0.000290 0.37 177.44
100. D(C 8,C 7,C 6,H 18) 178.98 -0.000214 -0.11 178.88
101. D(C 8,C 7,C 6,C 3) -2.77 -0.000285 0.08 -2.69
102. D(H 21,C 8,C 7,C 6) 117.57 0.000646 -2.87 114.70
103. D(H 20,C 8,C 7,H 19) 51.99 0.000342 -3.17 48.81
104. D(H 20,C 8,C 7,C 6) -128.17 0.000338 -2.90 -131.06
105. D(C 1,C 8,C 7,H 19) 174.34 0.000426 -2.75 171.59
106. D(C 1,C 8,C 7,C 6) -5.82 0.000422 -2.47 -8.29
107. D(H 20,C 8,C 1,H 11) 41.74 -0.000603 2.71 44.45
108. D(H 20,C 8,C 1,C 2) 159.14 -0.000601 2.63 161.77
109. D(H 20,C 8,C 1,C 0) -76.41 -0.000241 2.86 -73.55
110. D(C 7,C 8,C 1,H 11) -80.61 -0.000199 1.98 -78.63
111. D(C 7,C 8,C 1,C 2) 36.79 -0.000196 1.89 38.69
112. D(C 7,C 8,C 1,C 0) 161.23 0.000164 2.13 163.36
113. D(H 23,C 9,C 0,H 10) 179.77 -0.000030 0.09 179.85
114. D(H 23,C 9,C 0,C 1) -0.31 -0.000092 0.15 -0.15
115. D(H 22,C 9,C 0,H 10) -0.29 -0.000062 0.16 -0.13
116. D(H 22,C 9,C 0,C 1) 179.63 -0.000124 0.23 179.86
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.070 %)
Internal coordinates : 0.000 s ( 1.480 %)
B/P matrices and projection : 0.002 s (50.216 %)
Hessian update/contruction : 0.000 s ( 4.760 %)
Making the step : 0.001 s (15.441 %)
Converting the step to Cartesian: 0.000 s ( 1.571 %)
Storing new data : 0.000 s ( 0.387 %)
Checking convergence : 0.000 s ( 0.501 %)
Final printing : 0.001 s (24.527 %)
Total time : 0.004 s
Time for energy+gradient : 5.344 s
Time for complete geometry iter : 5.916 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.418266 0.475724 -0.125136
C 1.112801 -0.230827 -0.360765
C -0.094440 0.662687 -0.011925
C -1.421539 -0.019332 -0.362104
C -2.656895 0.746540 0.052502
C -2.705281 1.930179 0.687230
C -1.461347 -1.437022 0.181705
C -0.353632 -2.106286 0.557898
C 1.042062 -1.559262 0.431289
C 3.351619 0.735648 -1.055842
H 2.595276 0.797744 0.920411
H 1.049686 -0.478107 -1.444918
H -0.008514 1.636350 -0.536474
H -0.078762 0.888042 1.078239
H -1.480211 -0.096486 -1.478785
H -3.610767 0.249112 -0.207088
H -1.796079 2.481171 0.976281
H -3.669039 2.399562 0.938847
H -2.450329 -1.914227 0.289620
H -0.455111 -3.119116 0.985072
H 1.701675 -2.312492 -0.052447
H 1.471972 -1.419717 1.451965
H 4.286858 1.261853 -0.808943
H 3.211730 0.428261 -2.106633
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.569860 0.898988 -0.236474
1 C 6.0000 0 12.011 2.102890 -0.436199 -0.681748
2 C 6.0000 0 12.011 -0.178465 1.252297 -0.022536
3 C 6.0000 0 12.011 -2.686320 -0.036532 -0.684277
4 C 6.0000 0 12.011 -5.020805 1.410756 0.099215
5 C 6.0000 0 12.011 -5.112240 3.647509 1.298676
6 C 6.0000 0 12.011 -2.761545 -2.715578 0.343374
7 C 6.0000 0 12.011 -0.668267 -3.980303 1.054274
8 C 6.0000 0 12.011 1.969212 -2.946579 0.815018
9 C 6.0000 0 12.011 6.333642 1.390173 -1.995251
10 H 1.0000 0 1.008 4.904362 1.507518 1.739325
11 H 1.0000 0 1.008 1.983620 -0.903492 -2.730500
12 H 1.0000 0 1.008 -0.016089 3.092254 -1.013789
13 H 1.0000 0 1.008 -0.148839 1.678157 2.037576
14 H 1.0000 0 1.008 -2.797193 -0.182332 -2.794498
15 H 1.0000 0 1.008 -6.823362 0.470753 -0.391339
16 H 1.0000 0 1.008 -3.394097 4.688735 1.844904
17 H 1.0000 0 1.008 -6.933479 4.534514 1.774164
18 H 1.0000 0 1.008 -4.630451 -3.617364 0.547303
19 H 1.0000 0 1.008 -0.860035 -5.894275 1.861516
20 H 1.0000 0 1.008 3.215699 -4.369977 -0.099110
21 H 1.0000 0 1.008 2.781625 -2.682877 2.743815
22 H 1.0000 0 1.008 8.100988 2.384556 -1.528681
23 H 1.0000 0 1.008 6.069290 0.809295 -3.980959
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502987683405 0.00000000 0.00000000
C 2 1 0 1.541910099864 111.84969259 0.00000000
C 3 2 1 1.532634403417 111.61652272 175.31641582
C 4 3 2 1.511477027244 114.80646924 175.29414476
C 5 4 3 1.343956964280 127.24576292 359.59497191
C 4 3 2 1.518933666865 110.86875877 48.94165707
C 7 4 3 1.347763565988 122.81082173 342.14407147
C 8 7 4 1.504401932241 123.94858825 357.30713246
C 1 2 3 1.343473196851 125.85763271 240.48945286
H 1 2 3 1.108241411516 115.03879906 60.48554866
H 2 1 3 1.113785848186 107.82994303 118.26822647
H 3 2 1 1.109303763821 109.93791098 52.37482970
H 3 2 1 1.113323192330 109.13560333 295.89108330
H 4 3 2 1.120879696174 107.67279568 292.30090026
H 5 4 3 1.106658794301 114.35421760 179.79512120
H 6 5 4 1.101722558498 122.32083831 0.18420159
H 6 5 4 1.101118370928 120.98817457 179.83125218
H 7 4 3 1.103383707131 117.52723627 160.60413057
H 8 7 4 1.103902485923 119.21334199 177.43741096
H 9 8 7 1.111955409104 109.91572331 228.94290008
H 9 8 7 1.116276963784 109.01426333 114.70062488
H 10 1 2 1.101146280394 121.81523524 179.86006580
H 10 1 2 1.103728986528 121.17145231 359.84725258
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.840235104292 0.00000000 0.00000000
C 2 1 0 2.913787811871 111.84969259 0.00000000
C 3 2 1 2.896259285884 111.61652272 175.31641582
C 4 3 2 2.856277639205 114.80646924 175.29414476
C 5 4 3 2.539710598266 127.24576292 359.59497191
C 4 3 2 2.870368645967 110.86875877 48.94165707
C 7 4 3 2.546904032995 122.81082173 342.14407147
C 8 7 4 2.842907647278 123.94858825 357.30713246
C 1 2 3 2.538796410312 125.85763271 240.48945286
H 1 2 3 2.094272758036 115.03879906 60.48554866
H 2 1 3 2.104750224909 107.82994303 118.26822647
H 3 2 1 2.096280312951 109.93791098 52.37482970
H 3 2 1 2.103875932046 109.13560333 295.89108330
H 4 3 2 2.118155654841 107.67279568 292.30090026
H 5 4 3 2.091282044924 114.35421760 179.79512120
H 6 5 4 2.081953911124 122.32083831 0.18420159
H 6 5 4 2.080812162083 120.98817457 179.83125218
H 7 4 3 2.085093027107 117.52723627 160.60413057
H 8 7 4 2.086073376950 119.21334199 177.43741096
H 9 8 7 2.101291196340 109.91572331 228.94290008
H 9 8 7 2.109457751158 109.01426333 114.70062488
H 10 1 2 2.080864903331 121.81523524 179.86006580
H 10 1 2 2.085745510609 121.17145231 359.84725258
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4762
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11958
la=0 lb=0: 1579 shell pairs
la=1 lb=0: 1791 shell pairs
la=1 lb=1: 534 shell pairs
la=2 lb=0: 515 shell pairs
la=2 lb=1: 296 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.71
MB left = 4086.29
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.562981479863 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.875e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104651
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4360
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6136577760270825 0.00e+00 5.18e-04 3.45e-03 1.37e-02 0.700 0.1
2 -388.6141896477626574 -5.32e-04 4.77e-04 3.13e-03 1.06e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6146031192516261 -4.13e-04 3.72e-04 2.35e-03 7.72e-03 0.700 0.1
4 -388.6148976389424092 -2.95e-04 9.20e-04 5.61e-03 5.48e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6155883347127542 -6.91e-04 3.87e-05 1.90e-04 1.10e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6155889023727354 -5.68e-07 3.55e-05 2.01e-04 6.39e-05 0.1
7 -388.6155890397639610 -1.37e-07 1.63e-05 1.48e-04 2.71e-05 0.1
8 -388.6155890154226995 2.43e-08 1.31e-05 9.01e-05 4.57e-05 0.1
9 -388.6155890684170231 -5.30e-08 9.23e-06 5.17e-05 1.26e-05 0.1
10 -388.6155890602954628 8.12e-09 5.98e-06 3.43e-05 9.79e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61558907457430 Eh -10574.76779 eV
Components:
Nuclear Repulsion : 499.56298147986348 Eh 13593.79982 eV
Electronic Energy : -888.17857055443778 Eh -24168.56761 eV
One Electron Energy: -1513.26553056288481 Eh -41178.04854 eV
Two Electron Energy: 625.08696000844702 Eh 17009.48093 eV
Virial components:
Potential Energy : -772.47968630286937 Eh -21020.24091 eV
Kinetic Energy : 383.86409722829507 Eh 10445.47312 eV
Virial Ratio : 2.01237805744426
DFT components:
N(Alpha) : 37.000010671344 electrons
N(Beta) : 37.000010671344 electrons
N(Total) : 74.000021342687 electrons
E(X) : -56.309852377009 Eh
E(C) : -2.427318693135 Eh
E(XC) : -58.737171070144 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.1216e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4281e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.9792e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0986e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.7874e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.6376e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024148687
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639737761416
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000446272 0.000193579 -0.000002369
2 C : 0.000249103 -0.000012428 -0.000084591
3 C : -0.000006381 0.000257471 -0.000011059
4 C : -0.000286960 0.000030187 -0.000155087
5 C : -0.000444957 0.000200242 -0.000037173
6 C : -0.000333934 0.000411011 0.000142910
7 C : -0.000293844 -0.000397880 0.000006714
8 C : -0.000037100 -0.000552417 0.000158648
9 C : 0.000208503 -0.000376400 0.000160164
10 C : 0.000453688 0.000181938 -0.000202380
11 H : 0.000122000 0.000060621 0.000029998
12 H : 0.000081266 0.000001460 -0.000064718
13 H : 0.000003773 0.000124548 -0.000049553
14 H : 0.000006524 0.000073147 0.000055318
15 H : -0.000092585 0.000006356 -0.000096176
16 H : -0.000109983 0.000034774 -0.000007953
17 H : -0.000083529 0.000112131 0.000049469
18 H : -0.000060022 0.000061110 0.000029563
19 H : -0.000090659 -0.000114452 0.000012881
20 H : -0.000017480 -0.000126685 0.000048425
21 H : 0.000054774 -0.000139630 0.000016084
22 H : 0.000060547 -0.000095329 0.000087010
23 H : 0.000071250 0.000031641 -0.000022069
24 H : 0.000099733 0.000035005 -0.000064058
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 ... 0.0015200095
RMS gradient ... 0.0001791348
MAX gradient ... 0.0005524173
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000092407 -0.000665862 -0.001733139
2 C : 0.000415056 0.001998054 0.001107225
3 C : -0.000795741 -0.000354493 -0.000965470
4 C : 0.000890025 0.000203475 0.001170348
5 C : 0.000719757 -0.000348430 -0.001122973
6 C : -0.000498548 0.000031785 0.000359268
7 C : -0.001698328 -0.000547565 -0.000486960
8 C : 0.000667102 0.000293286 0.000661500
9 C : 0.000352002 -0.001218626 -0.000520138
10 C : 0.000134311 0.000284582 0.000622988
11 H : -0.000205074 -0.000074592 0.000362671
12 H : 0.000658195 0.000048989 -0.000185716
13 H : 0.000139804 0.000195360 0.000472613
14 H : -0.000135339 0.000387224 -0.000009968
15 H : -0.000019917 0.000182989 -0.000099461
16 H : -0.000167439 0.000021280 -0.000036411
17 H : 0.000206116 0.000103241 0.000001867
18 H : -0.000086192 0.000054150 0.000059973
19 H : 0.000055294 -0.000189967 0.000273368
20 H : 0.000067141 0.000102435 0.000521134
21 H : -0.000347658 -0.000013462 -0.000346687
22 H : -0.000191270 -0.000417400 0.000140417
23 H : 0.000009353 0.000030584 -0.000099862
24 H : -0.000076243 -0.000107038 -0.000146589
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000359695 0.0000080037 0.0002451793
Norm of the Cartesian gradient ... 0.0048925903
RMS gradient ... 0.0005765973
MAX gradient ... 0.0019980540
-------
TIMINGS
-------
Total SCF gradient time .... 0.719 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.6%)
RI-J Coulomb gradient .... 0.149 sec ( 20.7%)
XC gradient .... 0.509 sec ( 70.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.639737761 Eh
Current gradient norm .... 0.004892590 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 .... 0.982198496
Lowest eigenvalues of augmented Hessian:
-0.000252401 0.005691762 0.012191236 0.014120521 0.021353497
Length of the computed step .... 0.191250533
The final length of the internal step .... 0.191250533
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0177571662
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0386925492 RMS(Int)= 1.0100447168
done
Storing new coordinates .... done
The predicted energy change is .... -0.000130817
Previously predicted energy change .... -0.000317621
Actually observed energy change .... -0.000410043
Ratio of predicted to observed change .... 1.290982774
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004100428 0.0000050000 NO
RMS gradient 0.0003033788 0.0001000000 NO
MAX gradient 0.0011761558 0.0003000000 NO
RMS step 0.0177571662 0.0020000000 NO
MAX step 0.0502171222 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0032 Max(Angles) 0.33
Max(Dihed) 2.88 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 -0.000609 0.0005 1.5035
2. B(C 2,C 1) 1.5419 0.000424 -0.0030 1.5389
3. B(C 3,C 2) 1.5326 -0.000052 -0.0015 1.5312
4. B(C 4,C 3) 1.5115 -0.000414 0.0004 1.5119
5. B(C 5,C 4) 1.3440 0.000384 -0.0006 1.3434
6. B(C 6,C 3) 1.5189 0.000709 -0.0013 1.5177
7. B(C 7,C 6) 1.3478 0.000670 -0.0007 1.3470
8. B(C 8,C 7) 1.5044 -0.000059 -0.0010 1.5034
9. B(C 8,C 1) 1.5483 0.001176 -0.0032 1.5451
10. B(C 9,C 0) 1.3435 -0.000174 -0.0002 1.3433
11. B(H 10,C 0) 1.1082 0.000287 -0.0005 1.1077
12. B(H 11,C 1) 1.1138 0.000133 -0.0000 1.1137
13. B(H 12,C 2) 1.1093 -0.000041 0.0003 1.1096
14. B(H 13,C 2) 1.1133 0.000067 0.0002 1.1135
15. B(H 14,C 3) 1.1209 0.000087 0.0003 1.1212
16. B(H 15,C 4) 1.1067 0.000142 -0.0004 1.1063
17. B(H 16,C 5) 1.1017 0.000224 -0.0005 1.1012
18. B(H 17,C 5) 1.1011 0.000112 -0.0005 1.1007
19. B(H 18,C 6) 1.1034 0.000060 -0.0004 1.1030
20. B(H 19,C 7) 1.1039 0.000101 -0.0003 1.1036
21. B(H 20,C 8) 1.1120 -0.000047 0.0000 1.1120
22. B(H 21,C 8) 1.1163 0.000002 0.0004 1.1166
23. B(H 22,C 9) 1.1011 -0.000001 0.0000 1.1011
24. B(H 23,C 9) 1.1037 0.000180 -0.0005 1.1033
25. A(C 9,C 0,H 10) 119.10 0.000006 -0.11 118.99
26. A(C 1,C 0,C 9) 125.86 0.000632 0.07 125.92
27. A(C 1,C 0,H 10) 115.04 -0.000638 0.05 115.09
28. A(C 0,C 1,C 2) 111.85 0.000523 -0.11 111.74
29. A(C 2,C 1,C 8) 110.22 -0.000278 -0.07 110.16
30. A(C 0,C 1,H 11) 107.83 -0.000484 0.30 108.13
31. A(C 2,C 1,H 11) 107.73 0.000062 0.09 107.82
32. A(C 0,C 1,C 8) 111.27 0.000159 -0.10 111.17
33. A(C 8,C 1,H 11) 107.75 -0.000008 -0.12 107.63
34. A(C 3,C 2,H 13) 109.03 0.000021 0.08 109.11
35. A(H 12,C 2,H 13) 106.52 -0.000437 -0.23 106.29
36. A(C 1,C 2,C 3) 111.62 0.000001 0.33 111.95
37. A(C 1,C 2,H 13) 109.14 0.000307 0.01 109.15
38. A(C 1,C 2,H 12) 109.94 -0.000206 0.05 109.99
39. A(C 3,C 2,H 12) 110.46 0.000298 -0.29 110.17
40. A(C 2,C 3,C 4) 114.81 0.000143 -0.15 114.65
41. A(C 4,C 3,C 6) 110.69 -0.000443 0.14 110.83
42. A(C 4,C 3,H 14) 105.39 -0.000258 -0.24 105.15
43. A(C 2,C 3,H 14) 107.67 -0.000216 0.17 107.84
44. A(C 2,C 3,C 6) 110.87 0.000525 0.33 111.20
45. A(C 6,C 3,H 14) 106.92 0.000220 -0.32 106.60
46. A(C 5,C 4,H 15) 118.40 -0.000319 0.06 118.46
47. A(C 3,C 4,H 15) 114.35 -0.000135 -0.05 114.31
48. A(C 3,C 4,C 5) 127.25 0.000454 -0.01 127.24
49. A(H 16,C 5,H 17) 116.69 0.000009 -0.02 116.67
50. A(C 4,C 5,H 17) 120.99 0.000067 0.07 121.06
51. A(C 4,C 5,H 16) 122.32 -0.000076 -0.05 122.27
52. A(C 3,C 6,H 18) 117.53 0.000603 -0.30 117.23
53. A(C 3,C 6,C 7) 122.81 -0.000642 0.28 123.09
54. A(C 7,C 6,H 18) 119.64 0.000038 0.02 119.67
55. A(C 6,C 7,C 8) 123.95 0.000200 -0.08 123.87
56. A(C 8,C 7,H 19) 116.84 -0.000216 0.10 116.94
57. A(C 6,C 7,H 19) 119.21 0.000017 -0.02 119.19
58. A(C 1,C 8,C 7) 113.42 0.000315 -0.32 113.10
59. A(H 20,C 8,H 21) 104.71 0.000092 -0.04 104.67
60. A(C 7,C 8,H 21) 109.01 -0.000585 0.08 109.10
61. A(C 1,C 8,H 21) 110.05 0.000240 -0.07 109.98
62. A(C 7,C 8,H 20) 109.92 -0.000138 0.31 110.23
63. A(C 1,C 8,H 20) 109.36 0.000056 0.05 109.42
64. A(H 22,C 9,H 23) 117.01 -0.000014 -0.17 116.84
65. A(C 0,C 9,H 23) 121.17 -0.000173 0.28 121.45
66. A(C 0,C 9,H 22) 121.82 0.000187 -0.11 121.71
67. D(C 8,C 1,C 0,H 10) -63.28 -0.000061 -0.16 -63.44
68. D(C 2,C 1,C 0,H 10) 60.49 0.000078 -0.37 60.11
69. D(H 11,C 1,C 0,C 9) -1.24 0.000147 -0.22 -1.46
70. D(C 2,C 1,C 0,C 9) -119.51 0.000071 -0.44 -119.95
71. D(C 8,C 1,C 0,C 9) 116.72 -0.000068 -0.22 116.50
72. D(C 3,C 2,C 1,C 8) -60.33 0.000357 -0.17 -60.49
73. D(C 3,C 2,C 1,C 0) 175.32 -0.000020 0.05 175.37
74. D(H 12,C 2,C 1,H 11) -65.95 -0.000005 -0.19 -66.14
75. D(H 12,C 2,C 1,C 0) 52.37 -0.000255 0.16 52.53
76. D(H 12,C 2,C 1,C 8) 176.73 0.000122 -0.06 176.67
77. D(C 3,C 2,C 1,H 11) 56.99 0.000230 -0.30 56.69
78. D(C 4,C 3,C 2,H 13) 54.66 -0.000119 -1.94 52.71
79. D(C 4,C 3,C 2,C 1) 175.29 0.000280 -1.65 173.64
80. D(C 6,C 3,C 2,C 1) 48.94 0.000321 -2.03 46.91
81. D(C 4,C 3,C 2,H 12) -62.06 0.000227 -1.55 -63.62
82. D(C 6,C 3,C 2,H 13) -71.70 -0.000077 -2.33 -74.02
83. D(C 6,C 3,C 2,H 12) 171.58 0.000269 -1.94 169.65
84. D(H 15,C 4,C 3,C 6) -53.76 0.000159 0.82 -52.94
85. D(C 5,C 4,C 3,H 14) -118.71 -0.000049 0.70 -118.01
86. D(H 15,C 4,C 3,C 2) 179.80 -0.000297 0.34 180.13
87. D(C 5,C 4,C 3,C 6) 126.04 0.000048 1.13 127.17
88. D(C 5,C 4,C 3,C 2) -0.41 -0.000408 0.65 0.25
89. D(H 17,C 5,C 4,H 15) -0.38 -0.000035 0.05 -0.33
90. D(H 17,C 5,C 4,C 3) 179.83 0.000080 -0.28 179.55
91. D(H 16,C 5,C 4,H 15) 179.98 -0.000016 0.08 180.06
92. D(H 16,C 5,C 4,C 3) 0.18 0.000099 -0.25 -0.06
93. D(H 18,C 6,C 3,C 2) 160.60 -0.000205 2.37 162.98
94. D(C 7,C 6,C 3,H 14) 99.25 -0.000013 2.09 101.34
95. D(C 7,C 6,C 3,C 4) -146.46 -0.000419 1.70 -144.76
96. D(H 18,C 6,C 3,C 4) 32.00 -0.000460 2.18 34.18
97. D(C 7,C 6,C 3,C 2) -17.86 -0.000165 1.90 -15.96
98. D(H 19,C 7,C 6,H 18) -0.99 -0.000148 0.13 -0.87
99. D(H 19,C 7,C 6,C 3) 177.44 -0.000182 0.60 178.04
100. D(C 8,C 7,C 6,H 18) 178.88 -0.000171 0.00 178.88
101. D(C 8,C 7,C 6,C 3) -2.69 -0.000204 0.48 -2.21
102. D(H 21,C 8,C 7,C 6) 114.70 0.000523 -2.88 111.82
103. D(H 20,C 8,C 7,H 19) 48.82 0.000213 -2.84 45.98
104. D(H 20,C 8,C 7,C 6) -131.06 0.000235 -2.72 -133.77
105. D(C 1,C 8,C 7,H 19) 171.58 0.000406 -2.74 168.84
106. D(C 1,C 8,C 7,C 6) -8.29 0.000429 -2.62 -10.91
107. D(H 20,C 8,C 1,H 11) 44.46 -0.000302 2.53 46.99
108. D(H 20,C 8,C 1,C 2) 161.76 -0.000386 2.52 164.28
109. D(H 20,C 8,C 1,C 0) -73.55 0.000200 2.28 -71.28
110. D(C 7,C 8,C 1,H 11) -78.61 -0.000386 2.29 -76.32
111. D(C 7,C 8,C 1,C 2) 38.69 -0.000470 2.29 40.97
112. D(C 7,C 8,C 1,C 0) 163.38 0.000116 2.04 165.42
113. D(H 23,C 9,C 0,H 10) 179.85 -0.000034 0.06 179.91
114. D(H 23,C 9,C 0,C 1) -0.15 -0.000026 0.12 -0.03
115. D(H 22,C 9,C 0,H 10) -0.14 -0.000038 0.09 -0.05
116. D(H 22,C 9,C 0,C 1) 179.86 -0.000031 0.15 180.01
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.991 %)
Internal coordinates : 0.000 s ( 1.352 %)
B/P matrices and projection : 0.002 s (52.862 %)
Hessian update/contruction : 0.000 s ( 5.070 %)
Making the step : 0.001 s (15.322 %)
Converting the step to Cartesian: 0.000 s ( 1.645 %)
Storing new data : 0.000 s ( 0.406 %)
Checking convergence : 0.000 s ( 0.541 %)
Final printing : 0.001 s (21.789 %)
Total time : 0.004 s
Time for energy+gradient : 5.081 s
Time for complete geometry iter : 5.652 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.413568 0.479631 -0.130169
C 1.109707 -0.232893 -0.359611
C -0.096191 0.663558 -0.027002
C -1.424912 -0.017502 -0.365895
C -2.654999 0.743714 0.073808
C -2.694930 1.926576 0.709301
C -1.457440 -1.443219 0.153231
C -0.352048 -2.110124 0.537901
C 1.038335 -1.544268 0.454319
C 3.353635 0.721322 -1.058739
H 2.584662 0.822834 0.909030
H 1.047027 -0.501907 -1.438563
H -0.011773 1.629134 -0.567232
H -0.079557 0.910783 1.058609
H -1.503310 -0.081195 -1.482517
H -3.611283 0.244711 -0.171782
H -1.781893 2.478010 0.982968
H -3.654161 2.395339 0.976871
H -2.443739 -1.931453 0.227381
H -0.452273 -3.134309 0.936527
H 1.732294 -2.292403 0.012492
H 1.426351 -1.374061 1.487442
H 4.287035 1.251374 -0.813096
H 3.225897 0.396348 -2.105276
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.560983 0.906370 -0.245984
1 C 6.0000 0 12.011 2.097042 -0.440104 -0.679566
2 C 6.0000 0 12.011 -0.181775 1.253943 -0.051026
3 C 6.0000 0 12.011 -2.692694 -0.033074 -0.691440
4 C 6.0000 0 12.011 -5.017222 1.405416 0.139476
5 C 6.0000 0 12.011 -5.092680 3.640701 1.340385
6 C 6.0000 0 12.011 -2.754163 -2.727289 0.289566
7 C 6.0000 0 12.011 -0.665275 -3.987557 1.016485
8 C 6.0000 0 12.011 1.962168 -2.918243 0.858538
9 C 6.0000 0 12.011 6.337452 1.363102 -2.000727
10 H 1.0000 0 1.008 4.884303 1.554932 1.717818
11 H 1.0000 0 1.008 1.978595 -0.948467 -2.718490
12 H 1.0000 0 1.008 -0.022248 3.078618 -1.071914
13 H 1.0000 0 1.008 -0.150342 1.721130 2.000482
14 H 1.0000 0 1.008 -2.840843 -0.153437 -2.801552
15 H 1.0000 0 1.008 -6.824335 0.462438 -0.324621
16 H 1.0000 0 1.008 -3.367290 4.682760 1.857541
17 H 1.0000 0 1.008 -6.905364 4.526535 1.846018
18 H 1.0000 0 1.008 -4.617998 -3.649918 0.429687
19 H 1.0000 0 1.008 -0.854672 -5.922986 1.769779
20 H 1.0000 0 1.008 3.273562 -4.332014 0.023607
21 H 1.0000 0 1.008 2.695413 -2.596600 2.810859
22 H 1.0000 0 1.008 8.101322 2.364754 -1.536528
23 H 1.0000 0 1.008 6.096062 0.748989 -3.978394
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503458779728 0.00000000 0.00000000
C 2 1 0 1.538974967618 111.74672004 0.00000000
C 3 2 1 1.531074725164 111.90471445 175.39501684
C 4 3 2 1.511920099796 114.69160199 173.64483965
C 5 4 3 1.343357123445 127.23504997 0.27182998
C 4 3 2 1.517636286527 111.14753104 46.91497894
C 7 4 3 1.347079576817 123.03697151 344.06052655
C 8 7 4 1.503444382861 123.82557756 357.78013856
C 1 2 3 1.343273088609 125.92326792 240.04374237
H 1 2 3 1.107699321018 115.08501789 60.10405552
H 2 1 3 1.113747943459 108.12668528 118.50274254
H 3 2 1 1.109645339994 110.00115348 52.54421542
H 3 2 1 1.113529399915 109.16718964 296.29122101
H 4 3 2 1.121182172963 107.84214754 290.39989769
H 5 4 3 1.106253086475 114.30721440 180.15485144
H 6 5 4 1.101186064098 122.26635998 359.93567786
H 6 5 4 1.100661837774 121.05868409 179.55290204
H 7 4 3 1.103021762976 117.25711268 162.98167452
H 8 7 4 1.103586358372 119.21434494 178.03480237
H 9 8 7 1.111979111906 110.24353416 226.23611663
H 9 8 7 1.116633864434 109.10437199 111.81356210
H 10 1 2 1.101149287861 121.71010010 180.01406395
H 10 1 2 1.103251678274 121.44693652 359.97179610
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.841125347325 0.00000000 0.00000000
C 2 1 0 2.908241215759 111.74672004 0.00000000
C 3 2 1 2.893311921129 111.90471445 175.39501684
C 4 3 2 2.857114924986 114.69160199 173.64483965
C 5 4 3 2.538577063363 127.23504997 0.27182998
C 4 3 2 2.867916952436 111.14753104 46.91497894
C 7 4 3 2.545611480782 123.03697151 344.06052655
C 8 7 4 2.841098141189 123.82557756 357.78013856
C 1 2 3 2.538418260538 125.92326792 240.04374237
H 1 2 3 2.093248355455 115.08501789 60.10405552
H 2 1 3 2.104678595355 108.12668528 118.50274254
H 3 2 1 2.096925798370 110.00115348 52.54421542
H 3 2 1 2.104265607910 109.16718964 296.29122101
H 4 3 2 2.118727253135 107.84214754 290.39989769
H 5 4 3 2.090515368243 114.30721440 180.15485144
H 6 5 4 2.080940083636 122.26635998 359.93567786
H 6 5 4 2.079949439450 121.05868409 179.55290204
H 7 4 3 2.084409051779 117.25711268 162.98167452
H 8 7 4 2.085475982455 119.21434494 178.03480237
H 9 8 7 2.101335988143 110.24353416 226.23611663
H 9 8 7 2.110132195643 109.10437199 111.81356210
H 10 1 2 2.080870586619 121.71010010 180.01406395
H 10 1 2 2.084843528728 121.44693652 359.97179610
************************************************************
* 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 ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4765
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11957
la=0 lb=0: 1579 shell pairs
la=1 lb=0: 1792 shell pairs
la=1 lb=1: 534 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 297 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.71
MB left = 4086.29
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.890904836885 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.868e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104634
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4360
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6142963200385907 0.00e+00 4.30e-04 3.23e-03 1.28e-02 0.700 0.1
2 -388.6146929560666763 -3.97e-04 3.99e-04 2.93e-03 9.95e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6150028217071508 -3.10e-04 3.13e-04 2.20e-03 7.22e-03 0.700 0.1
4 -388.6152239881000128 -2.21e-04 7.77e-04 5.24e-03 5.13e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6157427850410500 -5.19e-04 3.46e-05 1.89e-04 1.08e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6157432750996463 -4.90e-07 3.21e-05 2.02e-04 6.11e-05 0.1
7 -388.6157434096317616 -1.35e-07 1.04e-05 1.15e-04 1.54e-05 0.1
8 -388.6157433903371725 1.93e-08 7.67e-06 7.40e-05 3.64e-05 0.1
9 -388.6157434200137573 -2.97e-08 5.52e-06 3.86e-05 6.89e-06 0.1
10 -388.6157434147743857 5.24e-09 3.40e-06 2.24e-05 7.57e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61574342178500 Eh -10574.77199 eV
Components:
Nuclear Repulsion : 499.89090483688489 Eh 13602.72307 eV
Electronic Energy : -888.50664825866988 Eh -24177.49506 eV
One Electron Energy: -1513.91476704611568 Eh -41195.71516 eV
Two Electron Energy: 625.40811878744580 Eh 17018.22010 eV
Virial components:
Potential Energy : -772.49890971737068 Eh -21020.76401 eV
Kinetic Energy : 383.88316629558574 Eh 10445.99202 eV
Virial Ratio : 2.01232817050007
DFT components:
N(Alpha) : 37.000013690778 electrons
N(Beta) : 37.000013690778 electrons
N(Total) : 74.000027381557 electrons
E(X) : -56.314607746496 Eh
E(C) : -2.427728055764 Eh
E(XC) : -58.742335802260 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.2394e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2428e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.4050e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0821e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.5714e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2158e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024166496
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639909917756
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000445905 0.000194182 -0.000003190
2 C : 0.000249283 -0.000013584 -0.000082890
3 C : -0.000006519 0.000258218 -0.000016334
4 C : -0.000288463 0.000030691 -0.000157244
5 C : -0.000446615 0.000201614 -0.000031474
6 C : -0.000332738 0.000410384 0.000149085
7 C : -0.000293190 -0.000399979 -0.000002987
8 C : -0.000035576 -0.000554400 0.000153511
9 C : 0.000208767 -0.000372335 0.000169178
10 C : 0.000455631 0.000179313 -0.000203387
11 H : 0.000121895 0.000061154 0.000029311
12 H : 0.000080234 0.000000120 -0.000063294
13 H : 0.000003795 0.000124231 -0.000052883
14 H : 0.000005727 0.000074760 0.000053594
15 H : -0.000092706 0.000006743 -0.000096269
16 H : -0.000110327 0.000034761 -0.000005708
17 H : -0.000083728 0.000112189 0.000050691
18 H : -0.000059804 0.000060867 0.000030731
19 H : -0.000090677 -0.000114903 0.000009326
20 H : -0.000017420 -0.000127578 0.000046461
21 H : 0.000055051 -0.000137969 0.000020367
22 H : 0.000060111 -0.000093776 0.000089917
23 H : 0.000071486 0.000031301 -0.000022286
24 H : 0.000099875 0.000033995 -0.000064226
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 ... 0.0015223626
RMS gradient ... 0.0001794121
MAX gradient ... 0.0005544004
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000121859 -0.000441927 -0.000955997
2 C : -0.000824068 0.001565535 0.001238910
3 C : -0.000204663 -0.002075351 -0.001071225
4 C : 0.001324536 0.000331829 0.001621294
5 C : 0.000628393 0.000342449 -0.000718751
6 C : -0.000536055 -0.000243462 0.000185334
7 C : -0.000833741 -0.000722693 -0.000498608
8 C : 0.000489748 0.000985418 0.000383228
9 C : -0.000241741 -0.000611905 -0.000885763
10 C : -0.000388438 0.000010034 0.000490133
11 H : -0.000104299 -0.000058369 0.000028064
12 H : 0.000278917 -0.000145965 -0.000058852
13 H : -0.000024970 0.000253361 0.000313766
14 H : -0.000190344 0.000747927 -0.000026243
15 H : -0.000308849 0.000076628 -0.000112219
16 H : 0.000106434 0.000078024 -0.000039455
17 H : -0.000033804 -0.000135215 -0.000099473
18 H : 0.000199973 0.000018587 -0.000015933
19 H : 0.000251858 0.000110519 0.000110806
20 H : 0.000152717 0.000147985 0.000208341
21 H : 0.000069396 0.000063772 -0.000227411
22 H : -0.000181453 -0.000383820 0.000230875
23 H : -0.000018988 -0.000057815 -0.000137631
24 H : 0.000267584 0.000144452 0.000036812
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001711176 -0.0000635779 0.0001892997
Norm of the Cartesian gradient ... 0.0048257479
RMS gradient ... 0.0005687198
MAX gradient ... 0.0020753508
-------
TIMINGS
-------
Total SCF gradient time .... 0.704 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.028 sec ( 4.0%)
RI-J Coulomb gradient .... 0.146 sec ( 20.7%)
XC gradient .... 0.491 sec ( 69.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.639909918 Eh
Current gradient norm .... 0.004825748 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 .... 0.990218958
Lowest eigenvalues of augmented Hessian:
-0.000119268 0.003832473 0.012193318 0.014145883 0.021269335
Length of the computed step .... 0.140900250
The final length of the internal step .... 0.140900250
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0130822598
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0282591817 RMS(Int)= 0.0130487388
done
Storing new coordinates .... done
The predicted energy change is .... -0.000060818
Previously predicted energy change .... -0.000130817
Actually observed energy change .... -0.000172156
Ratio of predicted to observed change .... 1.316013079
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001721563 0.0000050000 NO
RMS gradient 0.0002663270 0.0001000000 NO
MAX gradient 0.0010899590 0.0003000000 NO
RMS step 0.0130822598 0.0020000000 NO
MAX step 0.0387872921 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0019 Max(Angles) 0.30
Max(Dihed) 2.22 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5035 -0.000386 0.0007 1.5042
2. B(C 2,C 1) 1.5390 -0.000909 0.0002 1.5392
3. B(C 3,C 2) 1.5311 -0.001090 0.0011 1.5322
4. B(C 4,C 3) 1.5119 -0.000467 0.0007 1.5127
5. B(C 5,C 4) 1.3434 -0.000269 -0.0001 1.3432
6. B(C 6,C 3) 1.5176 0.000083 -0.0004 1.5172
7. B(C 7,C 6) 1.3471 -0.000057 -0.0003 1.3468
8. B(C 8,C 7) 1.5034 -0.000689 0.0004 1.5039
9. B(C 8,C 1) 1.5451 -0.000023 -0.0019 1.5432
10. B(C 9,C 0) 1.3433 -0.000347 0.0002 1.3434
11. B(H 10,C 0) 1.1077 -0.000010 -0.0003 1.1074
12. B(H 11,C 1) 1.1137 0.000077 -0.0002 1.1135
13. B(H 12,C 2) 1.1096 0.000066 -0.0000 1.1096
14. B(H 13,C 2) 1.1135 0.000137 -0.0002 1.1133
15. B(H 14,C 3) 1.1212 0.000129 -0.0002 1.1210
16. B(H 15,C 4) 1.1063 -0.000119 -0.0001 1.1062
17. B(H 16,C 5) 1.1012 -0.000119 -0.0002 1.1010
18. B(H 17,C 5) 1.1007 -0.000171 -0.0000 1.1007
19. B(H 18,C 6) 1.1030 -0.000266 0.0002 1.1032
20. B(H 19,C 7) 1.1036 -0.000076 -0.0001 1.1035
21. B(H 20,C 8) 1.1120 0.000090 -0.0001 1.1119
22. B(H 21,C 8) 1.1166 0.000093 -0.0000 1.1166
23. B(H 22,C 9) 1.1011 -0.000076 0.0001 1.1012
24. B(H 23,C 9) 1.1033 -0.000106 -0.0001 1.1031
25. A(C 9,C 0,H 10) 118.99 -0.000211 -0.01 118.98
26. A(C 1,C 0,C 9) 125.92 0.000675 -0.11 125.81
27. A(C 1,C 0,H 10) 115.09 -0.000464 0.12 115.21
28. A(C 0,C 1,C 2) 111.75 0.000264 -0.17 111.58
29. A(C 2,C 1,C 8) 110.14 0.000079 -0.21 109.93
30. A(C 0,C 1,H 11) 108.13 -0.000103 0.22 108.35
31. A(C 2,C 1,H 11) 107.82 -0.000002 0.08 107.89
32. A(C 0,C 1,C 8) 111.22 -0.000092 0.01 111.23
33. A(C 8,C 1,H 11) 107.62 -0.000163 0.08 107.70
34. A(C 3,C 2,H 13) 109.12 0.000156 0.01 109.12
35. A(H 12,C 2,H 13) 106.28 -0.000585 0.15 106.43
36. A(C 1,C 2,C 3) 111.90 0.000152 0.05 111.95
37. A(C 1,C 2,H 13) 109.17 0.000327 -0.17 109.00
38. A(C 1,C 2,H 12) 110.00 -0.000140 0.04 110.05
39. A(C 3,C 2,H 12) 110.20 0.000059 -0.10 110.10
40. A(C 2,C 3,C 4) 114.69 -0.000123 -0.11 114.58
41. A(C 4,C 3,C 6) 110.86 0.000074 -0.01 110.85
42. A(C 4,C 3,H 14) 105.15 -0.000415 0.07 105.22
43. A(C 2,C 3,H 14) 107.84 0.000067 0.08 107.92
44. A(C 2,C 3,C 6) 111.15 0.000313 0.05 111.20
45. A(C 6,C 3,H 14) 106.61 0.000050 -0.10 106.50
46. A(C 5,C 4,H 15) 118.46 -0.000156 0.06 118.52
47. A(C 3,C 4,H 15) 114.31 -0.000176 0.02 114.33
48. A(C 3,C 4,C 5) 127.24 0.000332 -0.08 127.15
49. A(H 16,C 5,H 17) 116.67 0.000008 -0.01 116.67
50. A(C 4,C 5,H 17) 121.06 0.000233 -0.02 121.04
51. A(C 4,C 5,H 16) 122.27 -0.000241 0.02 122.29
52. A(C 3,C 6,H 18) 117.26 0.000344 -0.21 117.04
53. A(C 3,C 6,C 7) 123.04 -0.000571 0.26 123.29
54. A(C 7,C 6,H 18) 119.70 0.000227 -0.04 119.66
55. A(C 6,C 7,C 8) 123.83 0.000253 -0.12 123.70
56. A(C 8,C 7,H 19) 116.96 -0.000302 0.13 117.09
57. A(C 6,C 7,H 19) 119.21 0.000049 -0.01 119.21
58. A(C 1,C 8,C 7) 113.04 -0.000011 -0.30 112.74
59. A(H 20,C 8,H 21) 104.67 0.000047 0.04 104.72
60. A(C 7,C 8,H 21) 109.10 -0.000560 0.21 109.32
61. A(C 1,C 8,H 21) 110.00 0.000375 -0.10 109.90
62. A(C 7,C 8,H 20) 110.24 0.000192 0.08 110.33
63. A(C 1,C 8,H 20) 109.44 -0.000036 0.09 109.53
64. A(H 22,C 9,H 23) 116.84 -0.000290 -0.00 116.84
65. A(C 0,C 9,H 23) 121.45 0.000303 0.05 121.50
66. A(C 0,C 9,H 22) 121.71 -0.000013 -0.05 121.66
67. D(C 8,C 1,C 0,H 10) -63.44 -0.000112 -0.05 -63.49
68. D(C 2,C 1,C 0,H 10) 60.10 0.000116 -0.44 59.67
69. D(H 11,C 1,C 0,C 9) -1.45 0.000176 -0.34 -1.80
70. D(C 2,C 1,C 0,C 9) -119.96 0.000089 -0.48 -120.43
71. D(C 8,C 1,C 0,C 9) 116.50 -0.000139 -0.10 116.41
72. D(C 3,C 2,C 1,C 8) -60.46 0.000215 -0.54 -61.00
73. D(C 3,C 2,C 1,C 0) 175.40 0.000087 -0.30 175.10
74. D(H 12,C 2,C 1,H 11) -66.14 -0.000020 -0.46 -66.60
75. D(H 12,C 2,C 1,C 0) 52.54 0.000006 -0.23 52.31
76. D(H 12,C 2,C 1,C 8) 176.69 0.000134 -0.48 176.21
77. D(C 3,C 2,C 1,H 11) 56.71 0.000061 -0.52 56.19
78. D(C 4,C 3,C 2,H 13) 52.72 -0.000238 -0.99 51.73
79. D(C 4,C 3,C 2,C 1) 173.64 0.000376 -1.14 172.50
80. D(C 6,C 3,C 2,C 1) 46.91 0.000105 -1.11 45.81
81. D(C 4,C 3,C 2,H 12) -63.62 0.000344 -1.12 -64.74
82. D(C 6,C 3,C 2,H 13) -74.01 -0.000510 -0.96 -74.97
83. D(C 6,C 3,C 2,H 12) 169.65 0.000073 -1.09 168.56
84. D(H 15,C 4,C 3,C 6) -52.97 0.000108 0.76 -52.20
85. D(C 5,C 4,C 3,H 14) -118.01 -0.000071 0.90 -117.12
86. D(H 15,C 4,C 3,C 2) -179.85 -0.000286 0.76 -179.09
87. D(C 5,C 4,C 3,C 6) 127.15 0.000061 0.99 128.14
88. D(C 5,C 4,C 3,C 2) 0.27 -0.000333 0.98 1.25
89. D(H 17,C 5,C 4,H 15) -0.33 -0.000045 0.10 -0.23
90. D(H 17,C 5,C 4,C 3) 179.55 0.000004 -0.13 179.42
91. D(H 16,C 5,C 4,H 15) -179.94 -0.000000 0.04 -179.90
92. D(H 16,C 5,C 4,C 3) -0.06 0.000048 -0.19 -0.25
93. D(H 18,C 6,C 3,C 2) 162.98 -0.000072 1.61 164.59
94. D(C 7,C 6,C 3,H 14) 101.33 0.000178 1.21 102.54
95. D(C 7,C 6,C 3,C 4) -144.75 -0.000247 1.23 -143.52
96. D(H 18,C 6,C 3,C 4) 34.17 -0.000218 1.68 35.86
97. D(C 7,C 6,C 3,C 2) -15.94 -0.000100 1.15 -14.79
98. D(H 19,C 7,C 6,H 18) -0.86 -0.000028 0.03 -0.83
99. D(H 19,C 7,C 6,C 3) 178.03 0.000002 0.49 178.53
100. D(C 8,C 7,C 6,H 18) 178.88 -0.000035 -0.01 178.87
101. D(C 8,C 7,C 6,C 3) -2.22 -0.000005 0.45 -1.77
102. D(H 21,C 8,C 7,C 6) 111.81 0.000322 -2.22 109.59
103. D(H 20,C 8,C 7,H 19) 45.99 0.000163 -2.05 43.93
104. D(H 20,C 8,C 7,C 6) -133.76 0.000169 -2.01 -135.78
105. D(C 1,C 8,C 7,H 19) 168.84 0.000250 -2.09 166.75
106. D(C 1,C 8,C 7,C 6) -10.91 0.000256 -2.05 -12.96
107. D(H 20,C 8,C 1,H 11) 46.99 -0.000089 1.91 48.90
108. D(H 20,C 8,C 1,C 2) 164.27 -0.000143 1.92 166.20
109. D(H 20,C 8,C 1,C 0) -71.27 0.000188 1.57 -69.70
110. D(C 7,C 8,C 1,H 11) -76.31 -0.000303 1.95 -74.36
111. D(C 7,C 8,C 1,C 2) 40.98 -0.000357 1.96 42.94
112. D(C 7,C 8,C 1,C 0) 165.43 -0.000025 1.61 167.04
113. D(H 23,C 9,C 0,H 10) 179.91 -0.000016 0.02 179.93
114. D(H 23,C 9,C 0,C 1) -0.03 0.000012 0.07 0.04
115. D(H 22,C 9,C 0,H 10) -0.05 -0.000001 0.01 -0.04
116. D(H 22,C 9,C 0,C 1) -179.99 0.000026 0.05 -179.94
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.028 %)
Internal coordinates : 0.000 s ( 1.363 %)
B/P matrices and projection : 0.002 s (51.854 %)
Hessian update/contruction : 0.000 s ( 4.982 %)
Making the step : 0.001 s (15.080 %)
Converting the step to Cartesian: 0.000 s ( 1.810 %)
Storing new data : 0.000 s ( 0.469 %)
Checking convergence : 0.000 s ( 0.581 %)
Final printing : 0.001 s (22.811 %)
Total time : 0.004 s
Time for energy+gradient : 4.925 s
Time for complete geometry iter : 5.476 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.412068 0.482941 -0.134085
C 1.109032 -0.234493 -0.357751
C -0.096177 0.665768 -0.032033
C -1.426704 -0.014385 -0.370613
C -2.654678 0.740535 0.088018
C -2.689545 1.924132 0.722163
C -1.453862 -1.446000 0.131032
C -0.351121 -2.112606 0.522890
C 1.035522 -1.532592 0.473466
C 3.354548 0.709417 -1.064298
H 2.580892 0.842855 0.899469
H 1.044373 -0.516944 -1.432928
H -0.010144 1.628472 -0.577113
H -0.079704 0.915587 1.052793
H -1.513142 -0.066472 -1.487073
H -3.612058 0.237610 -0.144574
H -1.774946 2.479163 0.982412
H -3.646581 2.389567 1.003032
H -2.437853 -1.942575 0.178309
H -0.451102 -3.144922 0.899720
H 1.751693 -2.277800 0.063559
H 1.392216 -1.338786 1.513650
H 4.287315 1.243223 -0.824115
H 3.229961 0.368302 -2.105930
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.558148 0.912626 -0.253384
1 C 6.0000 0 12.011 2.095767 -0.443127 -0.676051
2 C 6.0000 0 12.011 -0.181749 1.258120 -0.060533
3 C 6.0000 0 12.011 -2.696080 -0.027184 -0.700356
4 C 6.0000 0 12.011 -5.016615 1.399409 0.166330
5 C 6.0000 0 12.011 -5.082503 3.636083 1.364691
6 C 6.0000 0 12.011 -2.747402 -2.732543 0.247614
7 C 6.0000 0 12.011 -0.663523 -3.992248 0.988118
8 C 6.0000 0 12.011 1.956853 -2.896180 0.894721
9 C 6.0000 0 12.011 6.339177 1.340603 -2.011232
10 H 1.0000 0 1.008 4.877179 1.592766 1.699750
11 H 1.0000 0 1.008 1.973579 -0.976882 -2.707842
12 H 1.0000 0 1.008 -0.019170 3.077366 -1.090586
13 H 1.0000 0 1.008 -0.150619 1.730208 1.989490
14 H 1.0000 0 1.008 -2.859425 -0.125613 -2.810160
15 H 1.0000 0 1.008 -6.825800 0.449018 -0.273206
16 H 1.0000 0 1.008 -3.354162 4.684940 1.856490
17 H 1.0000 0 1.008 -6.891040 4.515627 1.895456
18 H 1.0000 0 1.008 -4.606875 -3.670934 0.336954
19 H 1.0000 0 1.008 -0.852459 -5.943042 1.700225
20 H 1.0000 0 1.008 3.310219 -4.304418 0.120109
21 H 1.0000 0 1.008 2.630907 -2.529938 2.860383
22 H 1.0000 0 1.008 8.101852 2.349352 -1.557352
23 H 1.0000 0 1.008 6.103742 0.695990 -3.979631
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504207113140 0.00000000 0.00000000
C 2 1 0 1.539185840300 111.58402027 0.00000000
C 3 2 1 1.532170609665 111.93536734 175.10820399
C 4 3 2 1.512669179611 114.60833463 172.50660254
C 5 4 3 1.343226385219 127.15456806 1.26271860
C 4 3 2 1.517202729758 111.18330778 45.80878005
C 7 4 3 1.346831489682 123.26868361 345.22075817
C 8 7 4 1.503874546116 123.67558594 358.22872038
C 1 2 3 1.343449816275 125.81438015 239.56444202
H 1 2 3 1.107372562384 115.20536325 59.66714939
H 2 1 3 1.113537332091 108.35185806 118.64110415
H 3 2 1 1.109645189147 110.04643438 52.31521265
H 3 2 1 1.113340146578 109.01730438 295.94277815
H 4 3 2 1.121011927010 107.91879012 289.35331584
H 5 4 3 1.106168372135 114.32709410 180.92179655
H 6 5 4 1.101035672725 122.29104455 359.74545981
H 6 5 4 1.100652640580 121.04169347 179.41776254
H 7 4 3 1.103204339150 117.05615474 164.59023857
H 8 7 4 1.103482349564 119.22211226 178.52571178
H 9 8 7 1.111871299410 110.33599189 224.22917592
H 9 8 7 1.116590283597 109.32183562 109.58321799
H 10 1 2 1.101223070858 121.66290413 180.06401882
H 10 1 2 1.103121863738 121.49673538 0.03750801
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842539492531 0.00000000 0.00000000
C 2 1 0 2.908639707376 111.58402027 0.00000000
C 3 2 1 2.895382842711 111.93536734 175.10820399
C 4 3 2 2.858530480689 114.60833463 172.50660254
C 5 4 3 2.538330003921 127.15456806 1.26271860
C 4 3 2 2.867097648880 111.18330778 45.80878005
C 7 4 3 2.545142664041 123.26868361 345.22075817
C 8 7 4 2.841911031934 123.67558594 358.22872038
C 1 2 3 2.538752227426 125.81438015 239.56444202
H 1 2 3 2.092630871125 115.20536325 59.66714939
H 2 1 3 2.104280597549 108.35185806 118.64110415
H 3 2 1 2.096925513312 110.04643438 52.31521265
H 3 2 1 2.103907970933 109.01730438 295.94277815
H 4 3 2 2.118405534908 107.91879012 289.35331584
H 5 4 3 2.090355281340 114.32709410 180.92179655
H 6 5 4 2.080655885128 122.29104455 359.74545981
H 6 5 4 2.079932059273 121.04169347 179.41776254
H 7 4 3 2.084754070748 117.05615474 164.59023857
H 8 7 4 2.085279434292 119.22211226 178.52571178
H 9 8 7 2.101132252052 110.33599189 224.22917592
H 9 8 7 2.110049839795 109.32183562 109.58321799
H 10 1 2 2.081010016278 121.66290413 180.06401882
H 10 1 2 2.084598214806 121.49673538 0.03750801
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4765
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11960
la=0 lb=0: 1579 shell pairs
la=1 lb=0: 1792 shell pairs
la=1 lb=1: 534 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 297 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.71
MB left = 4086.29
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 500.010349744258 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.916e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104629
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4360
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6150056500111418 0.00e+00 3.13e-04 2.43e-03 9.74e-03 0.700 0.1
2 -388.6152260124120517 -2.20e-04 2.92e-04 2.20e-03 7.54e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6153986930309543 -1.73e-04 2.30e-04 1.65e-03 5.48e-03 0.700 0.1
4 -388.6155220779567685 -1.23e-04 5.74e-04 4.01e-03 3.89e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6158116202248607 -2.90e-04 2.63e-05 1.49e-04 8.77e-05 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6158119157749411 -2.96e-07 2.46e-05 1.64e-04 4.83e-05 0.1
7 -388.6158119992524576 -8.35e-08 7.73e-06 6.72e-05 9.58e-06 0.1
8 -388.6158119885946576 1.07e-08 5.38e-06 4.53e-05 2.45e-05 0.1
9 -388.6158120035060506 -1.49e-08 3.62e-06 2.51e-05 4.09e-06 0.1
10 -388.6158119997905374 3.72e-09 2.19e-06 1.47e-05 5.44e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61581200482834 Eh -10574.77386 eV
Components:
Nuclear Repulsion : 500.01034974425846 Eh 13605.97333 eV
Electronic Energy : -888.62616174908680 Eh -24180.74719 eV
One Electron Energy: -1514.15450187581268 Eh -41202.23868 eV
Two Electron Energy: 625.52834012672588 Eh 17021.49149 eV
Virial components:
Potential Energy : -772.50030724133217 Eh -21020.80204 eV
Kinetic Energy : 383.88449523650377 Eh 10446.02818 eV
Virial Ratio : 2.01232484465258
DFT components:
N(Alpha) : 37.000007767238 electrons
N(Beta) : 37.000007767238 electrons
N(Total) : 74.000015534475 electrons
E(X) : -56.314984963072 Eh
E(C) : -2.427778100505 Eh
E(XC) : -58.742763063576 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.7155e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4730e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1913e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.7727e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.4429e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.5318e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024176591
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639988596159
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000445752 0.000194809 -0.000004071
2 C : 0.000249216 -0.000014163 -0.000081110
3 C : -0.000005981 0.000258506 -0.000017722
4 C : -0.000289149 0.000031437 -0.000159093
5 C : -0.000448186 0.000202181 -0.000027634
6 C : -0.000332440 0.000409755 0.000152604
7 C : -0.000292426 -0.000400772 -0.000010537
8 C : -0.000034541 -0.000555535 0.000149483
9 C : 0.000208477 -0.000369016 0.000176464
10 C : 0.000456488 0.000176818 -0.000205140
11 H : 0.000121790 0.000061554 0.000028660
12 H : 0.000079577 -0.000000749 -0.000062186
13 H : 0.000004136 0.000124425 -0.000054105
14 H : 0.000005504 0.000074893 0.000052694
15 H : -0.000092691 0.000007262 -0.000096741
16 H : -0.000110560 0.000034602 -0.000004128
17 H : -0.000083811 0.000112138 0.000051152
18 H : -0.000059680 0.000060621 0.000031472
19 H : -0.000090680 -0.000115185 0.000006441
20 H : -0.000017454 -0.000128360 0.000044903
21 H : 0.000055188 -0.000136799 0.000023698
22 H : 0.000059884 -0.000092575 0.000092077
23 H : 0.000071562 0.000030965 -0.000022607
24 H : 0.000100025 0.000033187 -0.000064577
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 ... 0.0015235718
RMS gradient ... 0.0001795547
MAX gradient ... 0.0005555348
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000202470 -0.000030137 -0.000024246
2 C : -0.001100071 0.000358134 0.000535186
3 C : 0.000294220 -0.001730018 -0.000451633
4 C : 0.000800991 0.000153015 0.000853547
5 C : 0.000234268 0.000505109 -0.000233907
6 C : -0.000290177 -0.000257596 0.000035857
7 C : -0.000112313 -0.000480802 -0.000159461
8 C : 0.000141711 0.000880287 -0.000014690
9 C : -0.000231210 0.000095318 -0.000536599
10 C : -0.000450243 -0.000137589 0.000172680
11 H : 0.000004155 -0.000025334 -0.000137197
12 H : -0.000022226 -0.000138522 0.000028803
13 H : -0.000072522 0.000166948 0.000098875
14 H : -0.000121384 0.000538325 -0.000023468
15 H : -0.000282672 0.000003760 -0.000043684
16 H : 0.000159494 0.000053922 -0.000054441
17 H : -0.000102659 -0.000168404 -0.000091775
18 H : 0.000210395 0.000006090 -0.000033921
19 H : 0.000194474 0.000182347 0.000030959
20 H : 0.000174741 0.000082476 0.000001889
21 H : 0.000177403 0.000081788 -0.000122556
22 H : -0.000101909 -0.000272808 0.000173023
23 H : -0.000012148 -0.000058762 -0.000079166
24 H : 0.000305211 0.000192452 0.000075923
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0002193318 -0.0001023081 0.0001480486
Norm of the Cartesian gradient ... 0.0030893888
RMS gradient ... 0.0003640880
MAX gradient ... 0.0017300182
-------
TIMINGS
-------
Total SCF gradient time .... 0.749 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.036 sec ( 4.8%)
RI-J Coulomb gradient .... 0.155 sec ( 20.7%)
XC gradient .... 0.516 sec ( 68.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.639988596 Eh
Current gradient norm .... 0.003089389 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 .... 0.998013510
Lowest eigenvalues of augmented Hessian:
-0.000039823 0.003471194 0.012190405 0.013992731 0.020242766
Length of the computed step .... 0.063125671
The final length of the internal step .... 0.063125671
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0058610714
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0128603686 RMS(Int)= 0.0058536304
done
Storing new coordinates .... done
The predicted energy change is .... -0.000019991
Previously predicted energy change .... -0.000060818
Actually observed energy change .... -0.000078678
Ratio of predicted to observed change .... 1.293666384
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000786784 0.0000050000 NO
RMS gradient 0.0002180341 0.0001000000 NO
MAX gradient 0.0010322151 0.0003000000 NO
RMS step 0.0058610714 0.0020000000 NO
MAX step 0.0163721888 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0017 Max(Angles) 0.24
Max(Dihed) 0.94 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) 1.5042 0.000008 0.0002 1.5044
2. B(C 2,C 1) 1.5392 -0.001032 0.0017 1.5409
3. B(C 3,C 2) 1.5322 -0.000837 0.0016 1.5337
4. B(C 4,C 3) 1.5127 -0.000217 0.0004 1.5131
5. B(C 5,C 4) 1.3432 -0.000405 0.0002 1.3434
6. B(C 6,C 3) 1.5172 -0.000158 0.0001 1.5173
7. B(C 7,C 6) 1.3468 -0.000308 0.0001 1.3469
8. B(C 8,C 7) 1.5039 -0.000609 0.0009 1.5048
9. B(C 8,C 1) 1.5432 -0.000630 -0.0000 1.5432
10. B(C 9,C 0) 1.3434 -0.000224 0.0002 1.3437
11. B(H 10,C 0) 1.1074 -0.000138 0.0000 1.1074
12. B(H 11,C 1) 1.1135 0.000009 -0.0001 1.1134
13. B(H 12,C 2) 1.1096 0.000091 -0.0002 1.1095
14. B(H 13,C 2) 1.1133 0.000095 -0.0003 1.1131
15. B(H 14,C 3) 1.1210 0.000064 -0.0002 1.1208
16. B(H 15,C 4) 1.1062 -0.000152 0.0001 1.1063
17. B(H 16,C 5) 1.1010 -0.000190 0.0001 1.1012
18. B(H 17,C 5) 1.1007 -0.000189 0.0002 1.1009
19. B(H 18,C 6) 1.1032 -0.000254 0.0004 1.1036
20. B(H 19,C 7) 1.1035 -0.000092 0.0000 1.1035
21. B(H 20,C 8) 1.1119 0.000103 -0.0002 1.1117
22. B(H 21,C 8) 1.1166 0.000083 -0.0002 1.1164
23. B(H 22,C 9) 1.1012 -0.000058 0.0001 1.1013
24. B(H 23,C 9) 1.1031 -0.000162 0.0001 1.1032
25. A(C 9,C 0,H 10) 118.98 -0.000206 0.04 119.02
26. A(C 1,C 0,C 9) 125.81 0.000342 -0.12 125.70
27. A(C 1,C 0,H 10) 115.21 -0.000136 0.08 115.28
28. A(C 0,C 1,C 2) 111.58 -0.000024 -0.07 111.51
29. A(C 2,C 1,C 8) 109.92 0.000229 -0.19 109.73
30. A(C 0,C 1,H 11) 108.35 0.000139 0.06 108.41
31. A(C 2,C 1,H 11) 107.89 -0.000036 0.04 107.93
32. A(C 0,C 1,C 8) 111.25 -0.000185 0.07 111.31
33. A(C 8,C 1,H 11) 107.70 -0.000125 0.11 107.81
34. A(C 3,C 2,H 13) 109.13 0.000148 -0.04 109.10
35. A(H 12,C 2,H 13) 106.43 -0.000367 0.24 106.67
36. A(C 1,C 2,C 3) 111.94 0.000126 -0.08 111.86
37. A(C 1,C 2,H 13) 109.02 0.000197 -0.18 108.84
38. A(C 1,C 2,H 12) 110.05 -0.000057 0.03 110.07
39. A(C 3,C 2,H 12) 110.12 -0.000066 0.03 110.15
40. A(C 2,C 3,C 4) 114.61 -0.000156 -0.04 114.57
41. A(C 4,C 3,C 6) 110.86 0.000287 -0.10 110.77
42. A(C 4,C 3,H 14) 105.22 -0.000311 0.17 105.39
43. A(C 2,C 3,H 14) 107.92 0.000173 -0.01 107.91
44. A(C 2,C 3,C 6) 111.18 0.000020 -0.04 111.15
45. A(C 6,C 3,H 14) 106.50 -0.000026 0.03 106.53
46. A(C 5,C 4,H 15) 118.52 0.000017 0.02 118.54
47. A(C 3,C 4,H 15) 114.33 -0.000111 0.04 114.37
48. A(C 3,C 4,C 5) 127.15 0.000093 -0.06 127.09
49. A(H 16,C 5,H 17) 116.67 0.000004 -0.00 116.67
50. A(C 4,C 5,H 17) 121.04 0.000206 -0.05 120.99
51. A(C 4,C 5,H 16) 122.29 -0.000210 0.05 122.34
52. A(C 3,C 6,H 18) 117.06 0.000098 -0.08 116.97
53. A(C 3,C 6,C 7) 123.27 -0.000310 0.14 123.41
54. A(C 7,C 6,H 18) 119.67 0.000212 -0.06 119.62
55. A(C 6,C 7,C 8) 123.68 0.000225 -0.10 123.58
56. A(C 8,C 7,H 19) 117.10 -0.000289 0.11 117.21
57. A(C 6,C 7,H 19) 119.22 0.000064 -0.01 119.22
58. A(C 1,C 8,C 7) 112.71 -0.000180 -0.14 112.57
59. A(H 20,C 8,H 21) 104.71 -0.000008 0.06 104.77
60. A(C 7,C 8,H 21) 109.32 -0.000322 0.16 109.49
61. A(C 1,C 8,H 21) 109.91 0.000354 -0.11 109.80
62. A(C 7,C 8,H 20) 110.34 0.000247 -0.05 110.29
63. A(C 1,C 8,H 20) 109.54 -0.000075 0.08 109.63
64. A(H 22,C 9,H 23) 116.84 -0.000284 0.08 116.92
65. A(C 0,C 9,H 23) 121.50 0.000398 -0.08 121.41
66. A(C 0,C 9,H 22) 121.66 -0.000114 0.01 121.67
67. D(C 8,C 1,C 0,H 10) -63.49 -0.000071 0.00 -63.49
68. D(C 2,C 1,C 0,H 10) 59.67 0.000074 -0.25 59.42
69. D(H 11,C 1,C 0,C 9) -1.79 0.000085 -0.22 -2.01
70. D(C 2,C 1,C 0,C 9) -120.44 0.000056 -0.26 -120.70
71. D(C 8,C 1,C 0,C 9) 116.41 -0.000089 -0.01 116.40
72. D(C 3,C 2,C 1,C 8) -60.98 -0.000002 -0.42 -61.40
73. D(C 3,C 2,C 1,C 0) 175.11 0.000088 -0.32 174.79
74. D(H 12,C 2,C 1,H 11) -66.60 -0.000008 -0.38 -66.98
75. D(H 12,C 2,C 1,C 0) 52.32 0.000126 -0.33 51.99
76. D(H 12,C 2,C 1,C 8) 176.22 0.000036 -0.42 175.80
77. D(C 3,C 2,C 1,H 11) 56.19 -0.000046 -0.37 55.82
78. D(C 4,C 3,C 2,H 13) 51.74 -0.000161 -0.17 51.57
79. D(C 4,C 3,C 2,C 1) 172.51 0.000267 -0.46 172.05
80. D(C 6,C 3,C 2,C 1) 45.81 -0.000015 -0.27 45.54
81. D(C 4,C 3,C 2,H 12) -64.74 0.000235 -0.46 -65.20
82. D(C 6,C 3,C 2,H 13) -74.96 -0.000443 0.02 -74.94
83. D(C 6,C 3,C 2,H 12) 168.56 -0.000047 -0.27 168.30
84. D(H 15,C 4,C 3,C 6) -52.22 0.000002 0.50 -51.72
85. D(C 5,C 4,C 3,H 14) -117.12 -0.000056 0.63 -116.49
86. D(H 15,C 4,C 3,C 2) -179.08 -0.000143 0.65 -178.42
87. D(C 5,C 4,C 3,C 6) 128.13 0.000008 0.56 128.68
88. D(C 5,C 4,C 3,C 2) 1.26 -0.000138 0.71 1.97
89. D(H 17,C 5,C 4,H 15) -0.23 -0.000023 0.06 -0.17
90. D(H 17,C 5,C 4,C 3) 179.42 -0.000029 0.00 179.42
91. D(H 16,C 5,C 4,H 15) -179.90 0.000011 -0.01 -179.91
92. D(H 16,C 5,C 4,C 3) -0.25 0.000005 -0.07 -0.32
93. D(H 18,C 6,C 3,C 2) 164.59 -0.000001 0.59 165.18
94. D(C 7,C 6,C 3,H 14) 102.54 0.000133 0.39 102.93
95. D(C 7,C 6,C 3,C 4) -143.51 -0.000107 0.55 -142.95
96. D(H 18,C 6,C 3,C 4) 35.86 -0.000038 0.74 36.61
97. D(C 7,C 6,C 3,C 2) -14.78 -0.000070 0.40 -14.38
98. D(H 19,C 7,C 6,H 18) -0.83 0.000038 -0.04 -0.87
99. D(H 19,C 7,C 6,C 3) 178.53 0.000107 0.16 178.68
100. D(C 8,C 7,C 6,H 18) 178.87 0.000053 -0.06 178.81
101. D(C 8,C 7,C 6,C 3) -1.77 0.000123 0.14 -1.64
102. D(H 21,C 8,C 7,C 6) 109.58 0.000149 -0.94 108.65
103. D(H 20,C 8,C 7,H 19) 43.94 0.000111 -0.82 43.12
104. D(H 20,C 8,C 7,C 6) -135.77 0.000094 -0.80 -136.57
105. D(C 1,C 8,C 7,H 19) 166.75 0.000067 -0.85 165.90
106. D(C 1,C 8,C 7,C 6) -12.96 0.000051 -0.83 -13.79
107. D(H 20,C 8,C 1,H 11) 48.90 0.000018 0.81 49.71
108. D(H 20,C 8,C 1,C 2) 166.19 0.000029 0.81 167.01
109. D(H 20,C 8,C 1,C 0) -69.70 0.000032 0.64 -69.06
110. D(C 7,C 8,C 1,H 11) -74.36 -0.000119 0.91 -73.44
111. D(C 7,C 8,C 1,C 2) 42.94 -0.000108 0.91 43.85
112. D(C 7,C 8,C 1,C 0) 167.05 -0.000106 0.73 167.78
113. D(H 23,C 9,C 0,H 10) 179.93 0.000002 -0.01 179.92
114. D(H 23,C 9,C 0,C 1) 0.04 0.000021 0.00 0.04
115. D(H 22,C 9,C 0,H 10) -0.04 0.000016 -0.04 -0.08
116. D(H 22,C 9,C 0,C 1) -179.94 0.000035 -0.02 -179.96
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.007 %)
Internal coordinates : 0.000 s ( 1.248 %)
B/P matrices and projection : 0.002 s (44.921 %)
Hessian update/contruction : 0.000 s ( 9.982 %)
Making the step : 0.001 s (23.489 %)
Converting the step to Cartesian: 0.000 s ( 1.686 %)
Storing new data : 0.000 s ( 0.460 %)
Checking convergence : 0.000 s ( 0.525 %)
Final printing : 0.001 s (16.681 %)
Total time : 0.005 s
Time for energy+gradient : 5.122 s
Time for complete geometry iter : 5.756 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.413126 0.484479 -0.136055
C 1.110173 -0.234635 -0.356223
C -0.095444 0.668089 -0.030813
C -1.426795 -0.011782 -0.373734
C -2.655092 0.738338 0.093283
C -2.689234 1.923101 0.725693
C -1.452123 -1.446165 0.120422
C -0.351326 -2.113468 0.516882
C 1.034313 -1.527644 0.482690
C 3.355101 0.703498 -1.068897
H 2.582344 0.851718 0.894865
H 1.043806 -0.521175 -1.430064
H -0.007292 1.631518 -0.573876
H -0.079738 0.911247 1.055269
H -1.512843 -0.057607 -1.490258
H -3.612363 0.231465 -0.131569
H -1.775039 2.482362 0.978753
H -3.646343 2.384706 1.013363
H -2.435178 -1.946405 0.155010
H -0.452441 -3.148877 0.884900
H 1.758171 -2.272711 0.086675
H 1.377970 -1.323023 1.524978
H 4.288205 1.239080 -0.833764
H 3.228044 0.353888 -2.107532
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.560148 0.915533 -0.257106
1 C 6.0000 0 12.011 2.097922 -0.443395 -0.673165
2 C 6.0000 0 12.011 -0.180363 1.262506 -0.058228
3 C 6.0000 0 12.011 -2.696251 -0.022265 -0.706255
4 C 6.0000 0 12.011 -5.017397 1.395257 0.176280
5 C 6.0000 0 12.011 -5.081916 3.634135 1.371362
6 C 6.0000 0 12.011 -2.744114 -2.732856 0.227565
7 C 6.0000 0 12.011 -0.663911 -3.993876 0.976766
8 C 6.0000 0 12.011 1.954569 -2.886828 0.912152
9 C 6.0000 0 12.011 6.340221 1.329419 -2.019922
10 H 1.0000 0 1.008 4.879923 1.609513 1.691049
11 H 1.0000 0 1.008 1.972507 -0.984878 -2.702429
12 H 1.0000 0 1.008 -0.013780 3.083123 -1.084468
13 H 1.0000 0 1.008 -0.150683 1.722007 1.994169
14 H 1.0000 0 1.008 -2.858858 -0.108862 -2.816179
15 H 1.0000 0 1.008 -6.826377 0.437406 -0.248629
16 H 1.0000 0 1.008 -3.354338 4.690984 1.849575
17 H 1.0000 0 1.008 -6.890589 4.506442 1.914978
18 H 1.0000 0 1.008 -4.601819 -3.678173 0.292927
19 H 1.0000 0 1.008 -0.854990 -5.950515 1.672219
20 H 1.0000 0 1.008 3.322462 -4.294801 0.163791
21 H 1.0000 0 1.008 2.603986 -2.500151 2.881791
22 H 1.0000 0 1.008 8.103533 2.341522 -1.575586
23 H 1.0000 0 1.008 6.100119 0.668752 -3.982659
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504422378146 0.00000000 0.00000000
C 2 1 0 1.540881028996 111.51213721 0.00000000
C 3 2 1 1.533725495650 111.85544300 174.78836729
C 4 3 2 1.513109840413 114.57551693 172.04971300
C 5 4 3 1.343417948695 127.09410612 1.97768849
C 4 3 2 1.517328199460 111.14455405 45.54305402
C 7 4 3 1.346932274299 123.40543747 345.62702811
C 8 7 4 1.504778010789 123.57269922 358.36378293
C 1 2 3 1.343681308412 125.69504612 239.30664086
H 1 2 3 1.107381463071 115.28404187 59.42121712
H 2 1 3 1.113392394453 108.40857537 118.67839496
H 3 2 1 1.109451928204 110.07205026 51.98893380
H 3 2 1 1.113079847158 108.84466533 295.41585692
H 4 3 2 1.120771891705 107.90916409 289.08338695
H 5 4 3 1.106275790593 114.36561790 181.57957837
H 6 5 4 1.101164532892 122.34290755 359.68011871
H 6 5 4 1.100858574573 120.99085756 179.42020587
H 7 4 3 1.103555378957 116.97464244 165.18530789
H 8 7 4 1.103509033107 119.21759779 178.68037199
H 9 8 7 1.111720739936 110.28838548 223.42677972
H 9 8 7 1.116393454611 109.48725634 108.64380265
H 10 1 2 1.101280661406 121.67015005 180.03971285
H 10 1 2 1.103238050259 121.41279318 0.04002137
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842946284439 0.00000000 0.00000000
C 2 1 0 2.911843149756 111.51213721 0.00000000
C 3 2 1 2.898321151391 111.85544300 174.78836729
C 4 3 2 2.859363208922 114.57551693 172.04971300
C 5 4 3 2.538692006428 127.09410612 1.97768849
C 4 3 2 2.867334752255 111.14455405 45.54305402
C 7 4 3 2.545333119365 123.40543747 345.62702811
C 8 7 4 2.843618332738 123.57269922 358.36378293
C 1 2 3 2.539189684168 125.69504612 239.30664086
H 1 2 3 2.092647690985 115.28404187 59.42121712
H 2 1 3 2.104006705107 108.40857537 118.67839496
H 3 2 1 2.096560303056 110.07205026 51.98893380
H 3 2 1 2.103416076316 108.84466533 295.41585692
H 4 3 2 2.117951933920 107.90916409 289.08338695
H 5 4 3 2.090558272808 114.36561790 181.57957837
H 6 5 4 2.080899395553 122.34290755 359.68011871
H 6 5 4 2.080321218122 120.99085756 179.42020587
H 7 4 3 2.085417439844 116.97464244 165.18530789
H 8 7 4 2.085329858881 119.21759779 178.68037199
H 9 8 7 2.100847735880 110.28838548 223.42677972
H 9 8 7 2.109677886918 109.48725634 108.64380265
H 10 1 2 2.081118846642 121.67015005 180.03971285
H 10 1 2 2.084817775511 121.41279318 0.04002137
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4764
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11954
la=0 lb=0: 1579 shell pairs
la=1 lb=0: 1792 shell pairs
la=1 lb=1: 534 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 296 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.71
MB left = 4086.29
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.959798944542 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.965e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104635
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4360
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6156632352681299 0.00e+00 1.45e-04 1.01e-03 4.21e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -388.6157106066839333 -4.74e-05 4.53e-04 3.24e-03 3.26e-03 0.1
*** Restarting incremental Fock matrix formation ***
3 -388.6158342806278370 -1.24e-04 1.09e-04 8.24e-04 2.13e-04 0.1
4 -388.6158363510105573 -2.07e-06 4.72e-05 2.92e-04 7.18e-05 0.1
5 -388.6158360700846970 2.81e-07 3.14e-05 2.66e-04 1.60e-04 0.1
6 -388.6158365210269494 -4.51e-07 2.03e-05 1.78e-04 4.37e-05 0.1
7 -388.6158364418279234 7.92e-08 1.38e-05 1.10e-04 5.30e-05 0.1
8 -388.6158365543362834 -1.13e-07 3.64e-06 3.37e-05 4.73e-06 0.1
9 -388.6158365529233834 1.41e-09 2.22e-06 2.28e-05 1.31e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61583655357822 Eh -10574.77452 eV
Components:
Nuclear Repulsion : 499.95979894454217 Eh 13604.59777 eV
Electronic Energy : -888.57563549812039 Eh -24179.37230 eV
One Electron Energy: -1514.05690101050368 Eh -41199.58282 eV
Two Electron Energy: 625.48126551238329 Eh 17020.21053 eV
Virial components:
Potential Energy : -772.49237964114513 Eh -21020.58632 eV
Kinetic Energy : 383.87654308756692 Eh 10445.81179 eV
Virial Ratio : 2.01234587929727
DFT components:
N(Alpha) : 37.000004243047 electrons
N(Beta) : 37.000004243047 electrons
N(Total) : 74.000008486094 electrons
E(X) : -56.313061445270 Eh
E(C) : -2.427624990139 Eh
E(XC) : -58.740686435409 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4129e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2811e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.2171e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2585e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3141e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.9974e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024176674
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.640013227960
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000445734 0.000195067 -0.000004634
2 C : 0.000249181 -0.000014060 -0.000079989
3 C : -0.000005402 0.000258692 -0.000016944
4 C : -0.000289119 0.000032043 -0.000160043
5 C : -0.000448934 0.000202053 -0.000026206
6 C : -0.000332697 0.000409283 0.000153515
7 C : -0.000292059 -0.000400651 -0.000014110
8 C : -0.000034195 -0.000555918 0.000147811
9 C : 0.000208082 -0.000367504 0.000179918
10 C : 0.000456371 0.000175320 -0.000206445
11 H : 0.000121711 0.000061696 0.000028304
12 H : 0.000079463 -0.000000960 -0.000061686
13 H : 0.000004455 0.000124782 -0.000053898
14 H : 0.000005611 0.000074437 0.000052522
15 H : -0.000092574 0.000007651 -0.000097186
16 H : -0.000110635 0.000034423 -0.000003474
17 H : -0.000083768 0.000112000 0.000051079
18 H : -0.000059669 0.000060463 0.000031727
19 H : -0.000090644 -0.000115238 0.000005011
20 H : -0.000017531 -0.000128706 0.000044216
21 H : 0.000055188 -0.000136387 0.000025188
22 H : 0.000059824 -0.000092032 0.000093001
23 H : 0.000071516 0.000030753 -0.000022832
24 H : 0.000100090 0.000032792 -0.000064844
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 ... 0.0015236949
RMS gradient ... 0.0001795692
MAX gradient ... 0.0005559176
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000139798 0.000168509 0.000317801
2 C : -0.000584740 -0.000298021 -0.000085448
3 C : 0.000347267 -0.000579610 0.000054711
4 C : 0.000150925 0.000008329 0.000094684
5 C : -0.000036184 0.000279400 0.000001371
6 C : -0.000065062 -0.000118938 -0.000017497
7 C : 0.000141615 -0.000174659 0.000074559
8 C : -0.000100764 0.000364942 -0.000159422
9 C : 0.000013875 0.000311280 -0.000058144
10 C : -0.000272153 -0.000140263 -0.000019802
11 H : 0.000040101 0.000000449 -0.000104291
12 H : -0.000098935 -0.000043731 0.000046794
13 H : -0.000049119 0.000049525 -0.000015535
14 H : -0.000033422 0.000173858 -0.000020801
15 H : -0.000121594 -0.000024670 0.000015784
16 H : 0.000083390 -0.000002967 -0.000049571
17 H : -0.000046331 -0.000079174 -0.000035384
18 H : 0.000085984 0.000011678 -0.000008346
19 H : 0.000051509 0.000096925 0.000003419
20 H : 0.000112443 0.000003384 -0.000051149
21 H : 0.000092207 0.000046593 -0.000048812
22 H : -0.000036678 -0.000147625 0.000056143
23 H : 0.000005598 -0.000017203 -0.000013203
24 H : 0.000180272 0.000111990 0.000022137
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0002182104 -0.0001054830 0.0001215192
Norm of the Cartesian gradient ... 0.0013469046
RMS gradient ... 0.0001587342
MAX gradient ... 0.0005847400
-------
TIMINGS
-------
Total SCF gradient time .... 0.740 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.044 sec ( 5.9%)
RI-J Coulomb gradient .... 0.143 sec ( 19.4%)
XC gradient .... 0.519 sec ( 70.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.640013228 Eh
Current gradient norm .... 0.001346905 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 .... 0.999906050
Lowest eigenvalues of augmented Hessian:
-0.000006895 0.003696428 0.012190844 0.013426836 0.019566324
Length of the computed step .... 0.013708620
The final length of the internal step .... 0.013708620
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0012728135
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0030997754 RMS(Int)= 0.0012726878
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003448
Previously predicted energy change .... -0.000019991
Actually observed energy change .... -0.000024632
Ratio of predicted to observed change .... 1.232143616
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000246318 0.0000050000 NO
RMS gradient 0.0001033234 0.0001000000 NO
MAX gradient 0.0004495565 0.0003000000 NO
RMS step 0.0012728135 0.0020000000 YES
MAX step 0.0045343786 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0010 Max(Angles) 0.10
Max(Dihed) 0.26 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 0.000163 -0.0002 1.5042
2. B(C 2,C 1) 1.5409 -0.000450 0.0010 1.5419
3. B(C 3,C 2) 1.5337 -0.000191 0.0005 1.5342
4. B(C 4,C 3) 1.5131 -0.000007 0.0000 1.5132
5. B(C 5,C 4) 1.3434 -0.000190 0.0002 1.3436
6. B(C 6,C 3) 1.5173 -0.000085 0.0001 1.5175
7. B(C 7,C 6) 1.3469 -0.000189 0.0001 1.3471
8. B(C 8,C 7) 1.5048 -0.000185 0.0004 1.5052
9. B(C 8,C 1) 1.5432 -0.000437 0.0006 1.5437
10. B(C 9,C 0) 1.3437 -0.000056 0.0001 1.3438
11. B(H 10,C 0) 1.1074 -0.000093 0.0001 1.1075
12. B(H 11,C 1) 1.1134 -0.000028 0.0000 1.1134
13. B(H 12,C 2) 1.1095 0.000047 -0.0001 1.1093
14. B(H 13,C 2) 1.1131 0.000016 -0.0001 1.1130
15. B(H 14,C 3) 1.1208 -0.000006 -0.0001 1.1207
16. B(H 15,C 4) 1.1063 -0.000061 0.0001 1.1064
17. B(H 16,C 5) 1.1012 -0.000086 0.0001 1.1013
18. B(H 17,C 5) 1.1009 -0.000072 0.0001 1.1010
19. B(H 18,C 6) 1.1036 -0.000090 0.0002 1.1037
20. B(H 19,C 7) 1.1035 -0.000030 0.0000 1.1035
21. B(H 20,C 8) 1.1117 0.000045 -0.0001 1.1116
22. B(H 21,C 8) 1.1164 0.000016 -0.0001 1.1163
23. B(H 22,C 9) 1.1013 -0.000009 -0.0000 1.1013
24. B(H 23,C 9) 1.1032 -0.000074 0.0001 1.1033
25. A(C 9,C 0,H 10) 119.02 -0.000094 0.03 119.05
26. A(C 1,C 0,C 9) 125.70 0.000049 -0.04 125.66
27. A(C 1,C 0,H 10) 115.28 0.000045 0.01 115.29
28. A(C 0,C 1,C 2) 111.51 -0.000123 0.02 111.53
29. A(C 2,C 1,C 8) 109.73 0.000156 -0.07 109.66
30. A(C 0,C 1,H 11) 108.41 0.000145 -0.04 108.37
31. A(C 2,C 1,H 11) 107.93 -0.000028 0.01 107.93
32. A(C 0,C 1,C 8) 111.32 -0.000110 0.04 111.36
33. A(C 8,C 1,H 11) 107.80 -0.000035 0.04 107.84
34. A(C 3,C 2,H 13) 109.10 0.000069 -0.03 109.07
35. A(H 12,C 2,H 13) 106.67 -0.000102 0.10 106.77
36. A(C 1,C 2,C 3) 111.86 0.000037 -0.04 111.81
37. A(C 1,C 2,H 13) 108.84 0.000059 -0.08 108.77
38. A(C 1,C 2,H 12) 110.07 -0.000002 0.01 110.08
39. A(C 3,C 2,H 12) 110.15 -0.000065 0.05 110.19
40. A(C 2,C 3,C 4) 114.58 -0.000064 -0.01 114.57
41. A(C 4,C 3,C 6) 110.77 0.000194 -0.07 110.70
42. A(C 4,C 3,H 14) 105.39 -0.000123 0.09 105.48
43. A(C 2,C 3,H 14) 107.91 0.000116 -0.03 107.88
44. A(C 2,C 3,C 6) 111.14 -0.000088 -0.01 111.13
45. A(C 6,C 3,H 14) 106.53 -0.000037 0.04 106.57
46. A(C 5,C 4,H 15) 118.54 0.000087 -0.01 118.53
47. A(C 3,C 4,H 15) 114.37 -0.000047 0.02 114.39
48. A(C 3,C 4,C 5) 127.09 -0.000041 -0.01 127.08
49. A(H 16,C 5,H 17) 116.67 -0.000002 0.00 116.67
50. A(C 4,C 5,H 17) 120.99 0.000101 -0.03 120.96
51. A(C 4,C 5,H 16) 122.34 -0.000099 0.03 122.37
52. A(C 3,C 6,H 18) 116.97 -0.000022 -0.00 116.97
53. A(C 3,C 6,C 7) 123.41 -0.000073 0.03 123.44
54. A(C 7,C 6,H 18) 119.62 0.000095 -0.03 119.59
55. A(C 6,C 7,C 8) 123.57 0.000119 -0.03 123.54
56. A(C 8,C 7,H 19) 117.21 -0.000168 0.05 117.25
57. A(C 6,C 7,H 19) 119.22 0.000048 -0.01 119.21
58. A(C 1,C 8,C 7) 112.57 -0.000149 0.00 112.57
59. A(H 20,C 8,H 21) 104.77 -0.000027 0.03 104.80
60. A(C 7,C 8,H 21) 109.49 -0.000108 0.05 109.54
61. A(C 1,C 8,H 21) 109.81 0.000216 -0.07 109.73
62. A(C 7,C 8,H 20) 110.29 0.000130 -0.04 110.25
63. A(C 1,C 8,H 20) 109.63 -0.000052 0.04 109.67
64. A(H 22,C 9,H 23) 116.92 -0.000151 0.05 116.97
65. A(C 0,C 9,H 23) 121.41 0.000259 -0.08 121.34
66. A(C 0,C 9,H 22) 121.67 -0.000109 0.02 121.69
67. D(C 8,C 1,C 0,H 10) -63.49 -0.000015 0.01 -63.48
68. D(C 2,C 1,C 0,H 10) 59.42 0.000018 -0.04 59.38
69. D(H 11,C 1,C 0,C 9) -2.01 -0.000001 -0.03 -2.05
70. D(C 2,C 1,C 0,C 9) -120.69 0.000014 -0.03 -120.72
71. D(C 8,C 1,C 0,C 9) 116.39 -0.000019 0.02 116.41
72. D(C 3,C 2,C 1,C 8) -61.40 -0.000079 -0.11 -61.51
73. D(C 3,C 2,C 1,C 0) 174.79 0.000037 -0.13 174.65
74. D(H 12,C 2,C 1,H 11) -66.98 0.000009 -0.14 -67.11
75. D(H 12,C 2,C 1,C 0) 51.99 0.000097 -0.17 51.82
76. D(H 12,C 2,C 1,C 8) 175.80 -0.000019 -0.15 175.66
77. D(C 3,C 2,C 1,H 11) 55.82 -0.000051 -0.11 55.72
78. D(C 4,C 3,C 2,H 13) 51.57 -0.000039 0.08 51.65
79. D(C 4,C 3,C 2,C 1) 172.05 0.000105 -0.06 171.99
80. D(C 6,C 3,C 2,C 1) 45.54 -0.000033 0.05 45.59
81. D(C 4,C 3,C 2,H 12) -65.19 0.000081 -0.05 -65.25
82. D(C 6,C 3,C 2,H 13) -74.93 -0.000177 0.19 -74.74
83. D(C 6,C 3,C 2,H 12) 168.30 -0.000056 0.06 168.36
84. D(H 15,C 4,C 3,C 6) -51.72 -0.000035 0.18 -51.54
85. D(C 5,C 4,C 3,H 14) -116.49 -0.000035 0.22 -116.27
86. D(H 15,C 4,C 3,C 2) -178.42 -0.000028 0.26 -178.16
87. D(C 5,C 4,C 3,C 6) 128.68 -0.000017 0.16 128.84
88. D(C 5,C 4,C 3,C 2) 1.98 -0.000009 0.23 2.21
89. D(H 17,C 5,C 4,H 15) -0.17 -0.000001 0.01 -0.16
90. D(H 17,C 5,C 4,C 3) 179.42 -0.000021 0.03 179.46
91. D(H 16,C 5,C 4,H 15) -179.91 0.000010 -0.02 -179.92
92. D(H 16,C 5,C 4,C 3) -0.32 -0.000010 0.01 -0.31
93. D(H 18,C 6,C 3,C 2) 165.19 0.000014 0.03 165.21
94. D(C 7,C 6,C 3,H 14) 102.93 0.000030 0.03 102.96
95. D(C 7,C 6,C 3,C 4) -142.95 -0.000040 0.12 -142.83
96. D(H 18,C 6,C 3,C 4) 36.61 0.000015 0.10 36.71
97. D(C 7,C 6,C 3,C 2) -14.37 -0.000040 0.05 -14.32
98. D(H 19,C 7,C 6,H 18) -0.87 0.000035 -0.04 -0.91
99. D(H 19,C 7,C 6,C 3) 178.68 0.000090 -0.06 178.62
100. D(C 8,C 7,C 6,H 18) 178.82 0.000053 -0.06 178.76
101. D(C 8,C 7,C 6,C 3) -1.64 0.000109 -0.08 -1.72
102. D(H 21,C 8,C 7,C 6) 108.64 0.000053 -0.08 108.57
103. D(H 20,C 8,C 7,H 19) 43.12 0.000051 -0.06 43.06
104. D(H 20,C 8,C 7,C 6) -136.57 0.000032 -0.04 -136.61
105. D(C 1,C 8,C 7,H 19) 165.90 -0.000026 -0.04 165.86
106. D(C 1,C 8,C 7,C 6) -13.79 -0.000045 -0.02 -13.81
107. D(H 20,C 8,C 1,H 11) 49.71 0.000029 0.09 49.80
108. D(H 20,C 8,C 1,C 2) 167.01 0.000061 0.08 167.09
109. D(H 20,C 8,C 1,C 0) -69.06 -0.000062 0.09 -68.98
110. D(C 7,C 8,C 1,H 11) -73.44 0.000003 0.12 -73.33
111. D(C 7,C 8,C 1,C 2) 43.85 0.000035 0.11 43.96
112. D(C 7,C 8,C 1,C 0) 167.78 -0.000088 0.11 167.90
113. D(H 23,C 9,C 0,H 10) 179.92 0.000007 -0.01 179.91
114. D(H 23,C 9,C 0,C 1) 0.04 0.000011 -0.02 0.02
115. D(H 22,C 9,C 0,H 10) -0.08 0.000012 -0.02 -0.10
116. D(H 22,C 9,C 0,C 1) -179.96 0.000015 -0.03 -179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.986 %)
Internal coordinates : 0.000 s ( 1.306 %)
B/P matrices and projection : 0.001 s (31.309 %)
Hessian update/contruction : 0.000 s ( 5.478 %)
Making the step : 0.001 s (16.090 %)
Converting the step to Cartesian: 0.000 s ( 1.490 %)
Storing new data : 0.000 s ( 0.481 %)
Checking convergence : 0.000 s ( 0.573 %)
Final printing : 0.002 s (42.219 %)
Total time : 0.004 s
Time for energy+gradient : 4.988 s
Time for complete geometry iter : 5.595 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.414292 0.484606 -0.136479
C 1.111164 -0.234114 -0.355542
C -0.095080 0.669142 -0.029218
C -1.426302 -0.010793 -0.374760
C -2.655240 0.737528 0.093616
C -2.690254 1.922841 0.725275
C -1.451855 -1.445732 0.118141
C -0.351837 -2.113405 0.516590
C 1.034092 -1.527159 0.484268
C 3.355385 0.702393 -1.070624
H 2.584320 0.852560 0.894173
H 1.044492 -0.520401 -1.429434
H -0.005997 1.633633 -0.569977
H -0.079988 0.907899 1.057766
H -1.510488 -0.054901 -1.491437
H -3.612212 0.228865 -0.128838
H -1.776773 2.484278 0.976566
H -3.648001 2.382445 1.014465
H -2.434905 -1.946482 0.150502
H -0.454095 -3.148825 0.884332
H 1.758090 -2.272956 0.090099
H 1.376459 -1.320612 1.526523
H 4.288934 1.238084 -0.837519
H 3.225800 0.351106 -2.108489
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.562350 0.915773 -0.257909
1 C 6.0000 0 12.011 2.099796 -0.442412 -0.671877
2 C 6.0000 0 12.011 -0.179674 1.264496 -0.055213
3 C 6.0000 0 12.011 -2.695321 -0.020396 -0.708194
4 C 6.0000 0 12.011 -5.017676 1.393727 0.176909
5 C 6.0000 0 12.011 -5.083843 3.633642 1.370571
6 C 6.0000 0 12.011 -2.743609 -2.732038 0.223254
7 C 6.0000 0 12.011 -0.664875 -3.993757 0.976214
8 C 6.0000 0 12.011 1.954151 -2.885912 0.915135
9 C 6.0000 0 12.011 6.340758 1.327331 -2.023187
10 H 1.0000 0 1.008 4.883656 1.611105 1.689741
11 H 1.0000 0 1.008 1.973804 -0.983416 -2.701238
12 H 1.0000 0 1.008 -0.011333 3.087120 -1.077100
13 H 1.0000 0 1.008 -0.151155 1.715680 1.998888
14 H 1.0000 0 1.008 -2.854409 -0.103749 -2.818407
15 H 1.0000 0 1.008 -6.826091 0.432492 -0.243469
16 H 1.0000 0 1.008 -3.357615 4.694605 1.845442
17 H 1.0000 0 1.008 -6.893723 4.502168 1.917061
18 H 1.0000 0 1.008 -4.601303 -3.678318 0.284407
19 H 1.0000 0 1.008 -0.858115 -5.950417 1.671145
20 H 1.0000 0 1.008 3.322309 -4.295265 0.170263
21 H 1.0000 0 1.008 2.601131 -2.495594 2.884710
22 H 1.0000 0 1.008 8.104911 2.339639 -1.582681
23 H 1.0000 0 1.008 6.095879 0.663494 -3.984466
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504223581126 0.00000000 0.00000000
C 2 1 0 1.541876672258 111.53129441 0.00000000
C 3 2 1 1.534231376521 111.80932740 174.65453635
C 4 3 2 1.513158459332 114.57082060 171.98831909
C 5 4 3 1.343571078442 127.08356364 2.21431128
C 4 3 2 1.517450078475 111.13296275 45.59165752
C 7 4 3 1.347067366324 123.43744369 345.67727708
C 8 7 4 1.505166905885 123.53940153 358.28515597
C 1 2 3 1.343768907379 125.65559417 239.27778930
H 1 2 3 1.107494050642 115.29461001 59.38606144
H 2 1 3 1.113394863942 108.37277315 118.67449868
H 3 2 1 1.109323746733 110.08057774 51.82324941
H 3 2 1 1.112998264214 108.76901614 295.16776727
H 4 3 2 1.120714204221 107.88040858 289.10772433
H 5 4 3 1.106354107668 114.38679845 181.84143953
H 6 5 4 1.101274543207 122.37217865 359.68865823
H 6 5 4 1.100975750415 120.95998041 179.45507312
H 7 4 3 1.103713577607 116.97155941 165.21393104
H 8 7 4 1.103532795642 119.20627443 178.61878356
H 9 8 7 1.111645977673 110.24276847 223.38714415
H 9 8 7 1.116320532282 109.53682555 108.56836636
H 10 1 2 1.101279833104 121.69281037 180.01069258
H 10 1 2 1.103339085400 121.33630156 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842570612515 0.00000000 0.00000000
C 2 1 0 2.913724642849 111.53129441 0.00000000
C 3 2 1 2.899277127693 111.80932740 174.65453635
C 4 3 2 2.859455085364 114.57082060 171.98831909
C 5 4 3 2.538981379713 127.08356364 2.21431128
C 4 3 2 2.867565070215 111.13296275 45.59165752
C 7 4 3 2.545588406295 123.43744369 345.67727708
C 8 7 4 2.844353237964 123.53940153 358.28515597
C 1 2 3 2.539355222224 125.65559417 239.27778930
H 1 2 3 2.092860450661 115.29461001 59.38606144
H 2 1 3 2.104011371764 108.37277315 118.67449868
H 3 2 1 2.096318075181 110.08057774 51.82324941
H 3 2 1 2.103261906895 108.76901614 295.16776727
H 4 3 2 2.117842920373 107.88040858 289.10772433
H 5 4 3 2.090706270631 114.38679845 181.84143953
H 6 5 4 2.081107284920 122.37217865 359.68865823
H 6 5 4 2.080542648372 120.95998041 179.45507312
H 7 4 3 2.085716391968 116.97155941 165.21393104
H 8 7 4 2.085374763564 119.20627443 178.61878356
H 9 8 7 2.100706455677 110.24276847 223.38714415
H 9 8 7 2.109540083686 109.53682555 108.56836636
H 10 1 2 2.081117281377 121.69281037 180.01069258
H 10 1 2 2.085008704256 121.33630156 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4764
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11954
la=0 lb=0: 1579 shell pairs
la=1 lb=0: 1792 shell pairs
la=1 lb=1: 534 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 296 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.71
MB left = 4086.29
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.905049045039 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.980e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104638
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4360
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6158328681513012 0.00e+00 1.24e-04 9.81e-04 9.28e-05 0.2
*** Restarting incremental Fock matrix formation ***
2 -388.6158421782904497 -9.31e-06 5.70e-05 3.07e-04 9.06e-05 0.1
3 -388.6158429427732699 -7.64e-07 2.56e-05 1.97e-04 2.66e-05 0.1
4 -388.6158428676080803 7.52e-08 1.68e-05 1.15e-04 6.32e-05 0.1
5 -388.6158430011099654 -1.34e-07 9.79e-06 1.16e-04 2.36e-05 0.1
6 -388.6158429737324695 2.74e-08 6.97e-06 7.58e-05 3.89e-05 0.1
7 -388.6158430109887831 -3.73e-08 1.45e-06 1.48e-05 2.40e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61584301111895 Eh -10574.77470 eV
Components:
Nuclear Repulsion : 499.90504904503905 Eh 13603.10795 eV
Electronic Energy : -888.52089205615800 Eh -24177.88265 eV
One Electron Energy: -1513.94904016327996 Eh -41196.64778 eV
Two Electron Energy: 625.42814810712196 Eh 17018.76513 eV
Virial components:
Potential Energy : -772.48755013664208 Eh -21020.45490 eV
Kinetic Energy : 383.87170712552313 Eh 10445.68020 eV
Virial Ratio : 2.01235864951111
DFT components:
N(Alpha) : 37.000003360378 electrons
N(Beta) : 37.000003360378 electrons
N(Total) : 74.000006720756 electrons
E(X) : -56.311876503927 Eh
E(C) : -2.427527844176 Eh
E(XC) : -58.739404348102 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.7256e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4805e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4537e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.5393e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.4000e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1930e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024174399
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.640017410549
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000445787 0.000195021 -0.000004793
2 C : 0.000249241 -0.000013817 -0.000079645
3 C : -0.000005219 0.000258810 -0.000016245
4 C : -0.000288930 0.000032276 -0.000160273
5 C : -0.000449030 0.000201842 -0.000026115
6 C : -0.000332931 0.000409104 0.000153383
7 C : -0.000292035 -0.000400405 -0.000014832
8 C : -0.000034208 -0.000555951 0.000147720
9 C : 0.000207916 -0.000367303 0.000180519
10 C : 0.000456072 0.000174890 -0.000206869
11 H : 0.000121687 0.000061678 0.000028229
12 H : 0.000079579 -0.000000871 -0.000061588
13 H : 0.000004563 0.000124971 -0.000053531
14 H : 0.000005681 0.000074167 0.000052577
15 H : -0.000092485 0.000007795 -0.000097370
16 H : -0.000110631 0.000034342 -0.000003380
17 H : -0.000083714 0.000111914 0.000050945
18 H : -0.000059699 0.000060414 0.000031741
19 H : -0.000090616 -0.000115205 0.000004699
20 H : -0.000017578 -0.000128738 0.000044151
21 H : 0.000055153 -0.000136395 0.000025403
22 H : 0.000059830 -0.000091945 0.000093107
23 H : 0.000071466 0.000030688 -0.000022902
24 H : 0.000100100 0.000032719 -0.000064932
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 ... 0.0015235295
RMS gradient ... 0.0001795497
MAX gradient ... 0.0005559513
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000054462 0.000124024 0.000201261
2 C : -0.000126729 -0.000250705 -0.000191037
3 C : 0.000161059 0.000006447 0.000134344
4 C : -0.000061866 -0.000007681 -0.000079120
5 C : -0.000070564 0.000086052 0.000015872
6 C : 0.000003224 -0.000025439 -0.000008059
7 C : 0.000098941 -0.000037791 0.000077008
8 C : -0.000126488 0.000050470 -0.000094843
9 C : 0.000112303 0.000172765 0.000084133
10 C : -0.000123394 -0.000083226 -0.000043237
11 H : 0.000023571 0.000006552 -0.000029818
12 H : -0.000050043 0.000005839 0.000026737
13 H : -0.000024193 -0.000002925 -0.000025600
14 H : -0.000003160 0.000005946 -0.000012619
15 H : -0.000021792 -0.000022503 0.000017449
16 H : 0.000024067 -0.000027476 -0.000030901
17 H : -0.000000052 -0.000017665 -0.000003809
18 H : 0.000012593 0.000012658 0.000008315
19 H : -0.000014161 0.000023644 -0.000000586
20 H : 0.000047716 -0.000015737 -0.000028031
21 H : 0.000014908 0.000012096 -0.000016671
22 H : -0.000019918 -0.000064933 0.000001355
23 H : 0.000008278 0.000005093 0.000008312
24 H : 0.000081240 0.000044496 -0.000010454
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0002092709 -0.0001066998 0.0001170312
Norm of the Cartesian gradient ... 0.0006234701
RMS gradient ... 0.0000734767
MAX gradient ... 0.0002507054
-------
TIMINGS
-------
Total SCF gradient time .... 0.706 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.7%)
RI-J Coulomb gradient .... 0.146 sec ( 20.7%)
XC gradient .... 0.501 sec ( 71.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.640017411 Eh
Current gradient norm .... 0.000623470 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 .... 0.999988794
Lowest eigenvalues of augmented Hessian:
-0.000000958 0.003756944 0.012182003 0.012856603 0.019996912
Length of the computed step .... 0.004734276
The final length of the internal step .... 0.004734276
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0004395665
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0009096581 RMS(Int)= 0.0004394818
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000479
Previously predicted energy change .... -0.000003448
Actually observed energy change .... -0.000004183
Ratio of predicted to observed change .... 1.213082167
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000041826 0.0000050000 YES
RMS gradient 0.0000350319 0.0001000000 YES
MAX gradient 0.0001266025 0.0003000000 YES
RMS step 0.0004395665 0.0020000000 YES
MAX step 0.0013722606 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.04
Max(Dihed) 0.08 Max(Improp) 0.00
---------------------------------------------------------------------
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5042 0.000096 -0.0002 1.5041
2. B(C 2,C 1) 1.5419 -0.000047 0.0002 1.5421
3. B(C 3,C 2) 1.5342 0.000061 -0.0000 1.5342
4. B(C 4,C 3) 1.5132 0.000033 -0.0000 1.5131
5. B(C 5,C 4) 1.3436 -0.000027 0.0000 1.3436
6. B(C 6,C 3) 1.5175 0.000004 0.0000 1.5175
7. B(C 7,C 6) 1.3471 -0.000049 0.0001 1.3471
8. B(C 8,C 7) 1.5052 0.000037 -0.0000 1.5052
9. B(C 8,C 1) 1.5438 -0.000111 0.0002 1.5440
10. B(C 9,C 0) 1.3438 0.000006 0.0000 1.3438
11. B(H 10,C 0) 1.1075 -0.000024 0.0001 1.1075
12. B(H 11,C 1) 1.1134 -0.000024 0.0000 1.1134
13. B(H 12,C 2) 1.1093 0.000008 -0.0000 1.1093
14. B(H 13,C 2) 1.1130 -0.000012 0.0000 1.1130
15. B(H 14,C 3) 1.1207 -0.000016 0.0000 1.1207
16. B(H 15,C 4) 1.1064 -0.000003 0.0000 1.1064
17. B(H 16,C 5) 1.1013 -0.000009 0.0000 1.1013
18. B(H 17,C 5) 1.1010 -0.000004 0.0000 1.1010
19. B(H 18,C 6) 1.1037 0.000002 0.0000 1.1037
20. B(H 19,C 7) 1.1035 0.000001 0.0000 1.1035
21. B(H 20,C 8) 1.1116 0.000006 -0.0000 1.1116
22. B(H 21,C 8) 1.1163 -0.000015 0.0000 1.1163
23. B(H 22,C 9) 1.1013 0.000009 -0.0000 1.1013
24. B(H 23,C 9) 1.1033 -0.000010 0.0000 1.1034
25. A(C 9,C 0,H 10) 119.05 -0.000022 0.01 119.06
26. A(C 1,C 0,C 9) 125.66 -0.000025 -0.00 125.65
27. A(C 1,C 0,H 10) 115.29 0.000047 -0.01 115.29
28. A(C 0,C 1,C 2) 111.53 -0.000077 0.03 111.56
29. A(C 2,C 1,C 8) 109.66 0.000050 -0.01 109.65
30. A(C 0,C 1,H 11) 108.37 0.000061 -0.03 108.34
31. A(C 2,C 1,H 11) 107.93 -0.000009 0.00 107.93
32. A(C 0,C 1,C 8) 111.36 -0.000024 0.01 111.37
33. A(C 8,C 1,H 11) 107.84 0.000001 -0.00 107.84
34. A(C 3,C 2,H 13) 109.07 0.000011 -0.01 109.06
35. A(H 12,C 2,H 13) 106.77 0.000005 0.01 106.78
36. A(C 1,C 2,C 3) 111.81 -0.000005 -0.01 111.80
37. A(C 1,C 2,H 13) 108.77 0.000008 -0.02 108.75
38. A(C 1,C 2,H 12) 110.08 0.000011 0.00 110.08
39. A(C 3,C 2,H 12) 110.19 -0.000030 0.02 110.21
40. A(C 2,C 3,C 4) 114.57 -0.000006 -0.00 114.57
41. A(C 4,C 3,C 6) 110.70 0.000063 -0.03 110.67
42. A(C 4,C 3,H 14) 105.48 -0.000020 0.02 105.50
43. A(C 2,C 3,H 14) 107.88 0.000039 -0.01 107.87
44. A(C 2,C 3,C 6) 111.13 -0.000050 0.01 111.14
45. A(C 6,C 3,H 14) 106.57 -0.000027 0.02 106.59
46. A(C 5,C 4,H 15) 118.53 0.000071 -0.01 118.51
47. A(C 3,C 4,H 15) 114.39 -0.000023 0.01 114.39
48. A(C 3,C 4,C 5) 127.08 -0.000048 0.01 127.09
49. A(H 16,C 5,H 17) 116.67 -0.000004 0.00 116.67
50. A(C 4,C 5,H 17) 120.96 0.000039 -0.01 120.95
51. A(C 4,C 5,H 16) 122.37 -0.000035 0.01 122.38
52. A(C 3,C 6,H 18) 116.97 -0.000031 0.01 116.98
53. A(C 3,C 6,C 7) 123.44 0.000009 0.00 123.44
54. A(C 7,C 6,H 18) 119.59 0.000022 -0.01 119.58
55. A(C 6,C 7,C 8) 123.54 0.000037 -0.01 123.53
56. A(C 8,C 7,H 19) 117.25 -0.000064 0.02 117.27
57. A(C 6,C 7,H 19) 119.21 0.000027 -0.01 119.20
58. A(C 1,C 8,C 7) 112.57 -0.000061 0.02 112.59
59. A(H 20,C 8,H 21) 104.80 -0.000011 0.01 104.81
60. A(C 7,C 8,H 21) 109.54 -0.000036 0.01 109.55
61. A(C 1,C 8,H 21) 109.73 0.000095 -0.04 109.70
62. A(C 7,C 8,H 20) 110.24 0.000034 -0.01 110.23
63. A(C 1,C 8,H 20) 109.67 -0.000016 0.01 109.68
64. A(H 22,C 9,H 23) 116.97 -0.000061 0.02 116.99
65. A(C 0,C 9,H 23) 121.34 0.000127 -0.04 121.30
66. A(C 0,C 9,H 22) 121.69 -0.000065 0.01 121.71
67. D(C 8,C 1,C 0,H 10) -63.48 0.000004 0.01 -63.47
68. D(C 2,C 1,C 0,H 10) 59.39 -0.000004 0.02 59.41
69. D(H 11,C 1,C 0,C 9) -2.05 -0.000020 0.03 -2.02
70. D(C 2,C 1,C 0,C 9) -120.72 -0.000002 0.03 -120.69
71. D(C 8,C 1,C 0,C 9) 116.41 0.000005 0.01 116.42
72. D(C 3,C 2,C 1,C 8) -61.51 -0.000045 -0.00 -61.51
73. D(C 3,C 2,C 1,C 0) 174.65 0.000003 -0.03 174.63
74. D(H 12,C 2,C 1,H 11) -67.11 0.000012 -0.03 -67.15
75. D(H 12,C 2,C 1,C 0) 51.82 0.000036 -0.05 51.77
76. D(H 12,C 2,C 1,C 8) 175.66 -0.000011 -0.02 175.63
77. D(C 3,C 2,C 1,H 11) 55.72 -0.000021 -0.01 55.71
78. D(C 4,C 3,C 2,H 13) 51.65 0.000010 0.02 51.67
79. D(C 4,C 3,C 2,C 1) 171.99 0.000025 -0.01 171.98
80. D(C 6,C 3,C 2,C 1) 45.59 -0.000014 0.02 45.61
81. D(C 4,C 3,C 2,H 12) -65.25 0.000015 -0.00 -65.25
82. D(C 6,C 3,C 2,H 13) -74.74 -0.000029 0.05 -74.69
83. D(C 6,C 3,C 2,H 12) 168.36 -0.000024 0.03 168.39
84. D(H 15,C 4,C 3,C 6) -51.54 -0.000018 0.06 -51.48
85. D(C 5,C 4,C 3,H 14) -116.27 -0.000020 0.06 -116.21
86. D(H 15,C 4,C 3,C 2) -178.16 0.000002 0.07 -178.09
87. D(C 5,C 4,C 3,C 6) 128.84 -0.000009 0.04 128.88
88. D(C 5,C 4,C 3,C 2) 2.21 0.000011 0.05 2.27
89. D(H 17,C 5,C 4,H 15) -0.16 0.000004 -0.00 -0.16
90. D(H 17,C 5,C 4,C 3) 179.46 -0.000005 0.01 179.47
91. D(H 16,C 5,C 4,H 15) -179.92 0.000003 -0.01 -179.93
92. D(H 16,C 5,C 4,C 3) -0.31 -0.000006 0.01 -0.30
93. D(H 18,C 6,C 3,C 2) 165.21 0.000006 -0.02 165.19
94. D(C 7,C 6,C 3,H 14) 102.96 -0.000012 0.02 102.99
95. D(C 7,C 6,C 3,C 4) -142.83 -0.000019 0.04 -142.79
96. D(H 18,C 6,C 3,C 4) 36.71 0.000004 -0.00 36.70
97. D(C 7,C 6,C 3,C 2) -14.32 -0.000017 0.02 -14.30
98. D(H 19,C 7,C 6,H 18) -0.91 0.000012 -0.02 -0.92
99. D(H 19,C 7,C 6,C 3) 178.62 0.000035 -0.06 178.56
100. D(C 8,C 7,C 6,H 18) 178.76 0.000022 -0.03 178.73
101. D(C 8,C 7,C 6,C 3) -1.71 0.000045 -0.08 -1.79
102. D(H 21,C 8,C 7,C 6) 108.57 0.000017 0.05 108.62
103. D(H 20,C 8,C 7,H 19) 43.06 0.000014 0.04 43.10
104. D(H 20,C 8,C 7,C 6) -136.61 0.000003 0.05 -136.56
105. D(C 1,C 8,C 7,H 19) 165.86 -0.000026 0.06 165.92
106. D(C 1,C 8,C 7,C 6) -13.81 -0.000036 0.08 -13.73
107. D(H 20,C 8,C 1,H 11) 49.80 0.000010 -0.02 49.78
108. D(H 20,C 8,C 1,C 2) 167.09 0.000027 -0.03 167.06
109. D(H 20,C 8,C 1,C 0) -68.98 -0.000051 0.01 -68.97
110. D(C 7,C 8,C 1,H 11) -73.33 0.000021 -0.03 -73.36
111. D(C 7,C 8,C 1,C 2) 43.96 0.000038 -0.04 43.93
112. D(C 7,C 8,C 1,C 0) 167.90 -0.000040 0.00 167.90
113. D(H 23,C 9,C 0,H 10) 179.91 0.000004 -0.00 179.91
114. D(H 23,C 9,C 0,C 1) 0.02 0.000002 -0.01 0.01
115. D(H 22,C 9,C 0,H 10) -0.10 0.000003 -0.00 -0.10
116. D(H 22,C 9,C 0,C 1) -179.99 0.000001 -0.01 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 2.267 %)
Internal coordinates : 0.000 s ( 2.380 %)
B/P matrices and projection : 0.001 s (46.165 %)
Hessian update/contruction : 0.000 s ( 9.142 %)
Making the step : 0.001 s (26.483 %)
Converting the step to Cartesian: 0.000 s ( 2.380 %)
Storing new data : 0.000 s ( 0.718 %)
Checking convergence : 0.000 s ( 0.907 %)
Final printing : 0.000 s ( 9.558 %)
Total time : 0.003 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 9 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.414763 0.484424 -0.136508
C 1.111498 -0.233779 -0.355275
C -0.095024 0.669414 -0.028862
C -1.426009 -0.010568 -0.375049
C -2.655128 0.737251 0.093515
C -2.690669 1.922687 0.724998
C -1.451842 -1.445583 0.117621
C -0.352061 -2.113222 0.516967
C 1.033977 -1.527254 0.484296
C 3.355494 0.702337 -1.070999
H 2.585174 0.851952 0.894290
H 1.045012 -0.519813 -1.429290
H -0.005675 1.634260 -0.568878
H -0.080217 0.907155 1.058360
H -1.509636 -0.054171 -1.491807
H -3.612003 0.228089 -0.128280
H -1.777546 2.484913 0.975938
H -3.648731 2.381545 1.014412
H -2.434919 -1.946317 0.149829
H -0.454827 -3.148334 0.885435
H 1.757587 -2.273365 0.090059
H 1.376698 -1.320482 1.526410
H 4.289302 1.237766 -0.838413
H 3.224783 0.351095 -2.108769
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.563241 0.915429 -0.257963
1 C 6.0000 0 12.011 2.100427 -0.441778 -0.671372
2 C 6.0000 0 12.011 -0.179569 1.265010 -0.054542
3 C 6.0000 0 12.011 -2.694767 -0.019971 -0.708741
4 C 6.0000 0 12.011 -5.017465 1.393202 0.176718
5 C 6.0000 0 12.011 -5.084628 3.633352 1.370048
6 C 6.0000 0 12.011 -2.743583 -2.731755 0.222272
7 C 6.0000 0 12.011 -0.665298 -3.993412 0.976926
8 C 6.0000 0 12.011 1.953933 -2.886092 0.915187
9 C 6.0000 0 12.011 6.340965 1.327224 -2.023895
10 H 1.0000 0 1.008 4.885271 1.609955 1.689963
11 H 1.0000 0 1.008 1.974787 -0.982304 -2.700966
12 H 1.0000 0 1.008 -0.010724 3.088303 -1.075024
13 H 1.0000 0 1.008 -0.151588 1.714274 2.000011
14 H 1.0000 0 1.008 -2.852799 -0.102369 -2.819107
15 H 1.0000 0 1.008 -6.825697 0.431026 -0.242415
16 H 1.0000 0 1.008 -3.359075 4.695805 1.844255
17 H 1.0000 0 1.008 -6.895102 4.500468 1.916961
18 H 1.0000 0 1.008 -4.601331 -3.678006 0.283136
19 H 1.0000 0 1.008 -0.859499 -5.949489 1.673230
20 H 1.0000 0 1.008 3.321357 -4.296038 0.170186
21 H 1.0000 0 1.008 2.601582 -2.495350 2.884496
22 H 1.0000 0 1.008 8.105607 2.339039 -1.584371
23 H 1.0000 0 1.008 6.093957 0.663474 -3.984996
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504052391608 0.00000000 0.00000000
C 2 1 0 1.542075946390 111.56065254 0.00000000
C 3 2 1 1.534191979822 111.80288535 174.62605968
C 4 3 2 1.513115614767 114.56924103 171.97571800
C 5 4 3 1.343612393024 127.09010054 2.26716463
C 4 3 2 1.517451080993 111.14001230 45.60999948
C 7 4 3 1.347122351109 123.43762234 345.70224586
C 8 7 4 1.505166768595 123.53197192 358.20681976
C 1 2 3 1.343776052790 125.65433165 239.30585023
H 1 2 3 1.107547496137 115.28695385 59.40866931
H 2 1 3 1.113437961909 108.34338644 118.67362403
H 3 2 1 1.109290941326 110.08233385 51.77221583
H 3 2 1 1.113010331218 108.75147998 295.11162362
H 4 3 2 1.120732910835 107.86805759 289.10883472
H 5 4 3 1.106366939568 114.39494121 181.91007922
H 6 5 4 1.101300362925 122.38255938 359.69879222
H 6 5 4 1.100996080421 120.94828574 179.46712520
H 7 4 3 1.103727198374 116.97916296 165.19284933
H 8 7 4 1.103533328302 119.19813858 178.55535875
H 9 8 7 1.111627528518 110.23229875 223.44090578
H 9 8 7 1.116339124817 109.54525359 108.61600784
H 10 1 2 1.101262210231 121.70775579 180.00183901
H 10 1 2 1.103368465329 121.30008343 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842247111208 0.00000000 0.00000000
C 2 1 0 2.914101216385 111.56065254 0.00000000
C 3 2 1 2.899202678722 111.80288535 174.62605968
C 4 3 2 2.859374120870 114.56924103 171.97571800
C 5 4 3 2.539059452958 127.09010054 2.26716463
C 4 3 2 2.867566964699 111.14001230 45.60999948
C 7 4 3 2.545692312480 123.43762234 345.70224586
C 8 7 4 2.844352978524 123.53197192 358.20681976
C 1 2 3 2.539368725095 125.65433165 239.30585023
H 1 2 3 2.092961448010 115.28695385 59.40866931
H 2 1 3 2.104092815120 108.34338644 118.67362403
H 3 2 1 2.096256081946 110.08233385 51.77221583
H 3 2 1 2.103284710227 108.75147998 295.11162362
H 4 3 2 2.117878270750 107.86805759 289.10883472
H 5 4 3 2.090730519408 114.39494121 181.91007922
H 6 5 4 2.081156077117 122.38255938 359.69879222
H 6 5 4 2.080581066516 120.94828574 179.46712520
H 7 4 3 2.085742131487 116.97916296 165.19284933
H 8 7 4 2.085375770144 119.19813858 178.55535875
H 9 8 7 2.100671591826 110.23229875 223.44090578
H 9 8 7 2.109575218485 109.54525359 108.61600784
H 10 1 2 2.081083978973 121.70775579 180.00183901
H 10 1 2 2.085064224277 121.30008343 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
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\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4764
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11952
la=0 lb=0: 1579 shell pairs
la=1 lb=0: 1792 shell pairs
la=1 lb=1: 534 shell pairs
la=2 lb=0: 516 shell pairs
la=2 lb=1: 296 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.71
MB left = 4086.29
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.895089894225 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.979e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104640
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4360
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 644
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 210
Nuclear Repulsion ENuc .... 499.8950898942 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6158431027834013 0.00e+00 4.43e-05 2.56e-04 2.34e-05 0.2
*** Restarting incremental Fock matrix formation ***
2 -388.6158440534479723 -9.51e-07 2.00e-05 9.75e-05 2.20e-05 0.2
3 -388.6158441279185354 -7.45e-08 1.14e-05 1.25e-04 2.56e-05 0.1
4 -388.6158441008690261 2.70e-08 8.52e-06 8.65e-05 4.62e-05 0.1
5 -388.6158441423243630 -4.15e-08 3.41e-06 2.75e-05 3.71e-06 0.1
6 -388.6158441429704453 -6.46e-10 2.24e-06 1.71e-05 6.49e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61584414438880 Eh -10574.77473 eV
Components:
Nuclear Repulsion : 499.89508989422541 Eh 13602.83695 eV
Electronic Energy : -888.51093403861421 Eh -24177.61168 eV
One Electron Energy: -1513.92913203963190 Eh -41196.10605 eV
Two Electron Energy: 625.41819800101769 Eh 17018.49437 eV
Virial components:
Potential Energy : -772.48681250633911 Eh -21020.43483 eV
Kinetic Energy : 383.87096836195030 Eh 10445.66010 eV
Virial Ratio : 2.01236060075782
DFT components:
N(Alpha) : 37.000003117618 electrons
N(Beta) : 37.000003117618 electrons
N(Total) : 74.000006235236 electrons
E(X) : -56.311682851112 Eh
E(C) : -2.427513456111 Eh
E(XC) : -58.739196307223 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.4608e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7070e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.2402e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5809e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.4908e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1577e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.910960 -269.6909
1 2.0000 -9.906570 -269.5715
2 2.0000 -9.902033 -269.4480
3 2.0000 -9.901694 -269.4388
4 2.0000 -9.900681 -269.4112
5 2.0000 -9.897373 -269.3212
6 2.0000 -9.895522 -269.2708
7 2.0000 -9.895093 -269.2592
8 2.0000 -9.892965 -269.2013
9 2.0000 -9.891037 -269.1488
10 2.0000 -0.765176 -20.8215
11 2.0000 -0.714232 -19.4352
12 2.0000 -0.687025 -18.6949
13 2.0000 -0.646554 -17.5936
14 2.0000 -0.640041 -17.4164
15 2.0000 -0.563989 -15.3469
16 2.0000 -0.547021 -14.8852
17 2.0000 -0.496109 -13.4998
18 2.0000 -0.481008 -13.0889
19 2.0000 -0.458752 -12.4833
20 2.0000 -0.436363 -11.8740
21 2.0000 -0.417496 -11.3606
22 2.0000 -0.393355 -10.7037
23 2.0000 -0.392359 -10.6766
24 2.0000 -0.377534 -10.2732
25 2.0000 -0.359173 -9.7736
26 2.0000 -0.357889 -9.7387
27 2.0000 -0.348546 -9.4844
28 2.0000 -0.332838 -9.0570
29 2.0000 -0.312961 -8.5161
30 2.0000 -0.308272 -8.3885
31 2.0000 -0.290006 -7.8915
32 2.0000 -0.283933 -7.7262
33 2.0000 -0.269688 -7.3386
34 2.0000 -0.228611 -6.2208
35 2.0000 -0.225342 -6.1319
36 2.0000 -0.212891 -5.7930
37 0.0000 -0.029444 -0.8012
38 0.0000 -0.022637 -0.6160
39 0.0000 -0.006981 -0.1900
40 0.0000 0.038894 1.0584
41 0.0000 0.047190 1.2841
42 0.0000 0.060259 1.6397
43 0.0000 0.068584 1.8663
44 0.0000 0.074338 2.0228
45 0.0000 0.086298 2.3483
46 0.0000 0.089452 2.4341
47 0.0000 0.105515 2.8712
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.014885
1 C : -0.095272
2 C : 0.016463
3 C : 0.039671
4 C : -0.059812
5 C : -0.051302
6 C : -0.061551
7 C : -0.068882
8 C : 0.091562
9 C : -0.050217
10 H : 0.005380
11 H : 0.004346
12 H : 0.022336
13 H : 0.020482
14 H : 0.036380
15 H : 0.008737
16 H : 0.027995
17 H : 0.028114
18 H : -0.002023
19 H : 0.001287
20 H : 0.024015
21 H : 0.022766
22 H : 0.030008
23 H : 0.024403
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.154312 s : 3.154312
pz : 0.929894 p : 2.828489
px : 0.941071
py : 0.957524
dz2 : 0.008610 d : 0.032085
dxz : 0.007280
dyz : 0.004838
dx2y2 : 0.005518
dxy : 0.005838
1 C s : 3.103209 s : 3.103209
pz : 1.013581 p : 2.951551
px : 0.955081
py : 0.982888
dz2 : 0.009249 d : 0.040512
dxz : 0.005005
dyz : 0.007228
dx2y2 : 0.008894
dxy : 0.010136
2 C s : 3.024147 s : 3.024147
pz : 0.990302 p : 2.927765
px : 0.941962
py : 0.995501
dz2 : 0.007545 d : 0.031624
dxz : 0.004362
dyz : 0.005236
dx2y2 : 0.007565
dxy : 0.006917
3 C s : 2.961196 s : 2.961196
pz : 1.024658 p : 2.957980
px : 0.965562
py : 0.967761
dz2 : 0.010479 d : 0.041153
dxz : 0.005601
dyz : 0.005675
dx2y2 : 0.009947
dxy : 0.009451
4 C s : 3.173890 s : 3.173890
pz : 0.975433 p : 2.853912
px : 0.932993
py : 0.945486
dz2 : 0.005023 d : 0.032010
dxz : 0.004160
dyz : 0.005083
dx2y2 : 0.007632
dxy : 0.010113
5 C s : 3.126266 s : 3.126266
pz : 1.016224 p : 2.902285
px : 0.898128
py : 0.987933
dz2 : 0.002989 d : 0.022752
dxz : 0.002322
dyz : 0.003811
dx2y2 : 0.005372
dxy : 0.008258
6 C s : 3.173285 s : 3.173285
pz : 1.010288 p : 2.857227
px : 0.906846
py : 0.940093
dz2 : 0.003901 d : 0.031039
dxz : 0.003772
dyz : 0.004769
dx2y2 : 0.009036
dxy : 0.009561
7 C s : 3.169784 s : 3.169784
pz : 0.995530 p : 2.867406
px : 0.989729
py : 0.882147
dz2 : 0.002838 d : 0.031692
dxz : 0.006876
dyz : 0.002778
dx2y2 : 0.010828
dxy : 0.008373
8 C s : 2.942473 s : 2.942473
pz : 0.994861 p : 2.933362
px : 0.989166
py : 0.949335
dz2 : 0.007618 d : 0.032603
dxz : 0.005552
dyz : 0.004983
dx2y2 : 0.005706
dxy : 0.008744
9 C s : 3.127820 s : 3.127820
pz : 0.944094 p : 2.899544
px : 0.961951
py : 0.993499
dz2 : 0.007812 d : 0.022853
dxz : 0.005191
dyz : 0.003459
dx2y2 : 0.002696
dxy : 0.003694
10 H s : 0.972356 s : 0.972356
pz : 0.012362 p : 0.022264
px : 0.004240
py : 0.005662
11 H s : 0.975002 s : 0.975002
pz : 0.012349 p : 0.020652
px : 0.003832
py : 0.004471
12 H s : 0.956056 s : 0.956056
pz : 0.006872 p : 0.021608
px : 0.003911
py : 0.010825
13 H s : 0.957792 s : 0.957792
pz : 0.012711 p : 0.021726
px : 0.004003
py : 0.005012
14 H s : 0.941896 s : 0.941896
pz : 0.012815 p : 0.021724
px : 0.004293
py : 0.004615
15 H s : 0.969234 s : 0.969234
pz : 0.004862 p : 0.022030
px : 0.011170
py : 0.005999
16 H s : 0.948622 s : 0.948622
pz : 0.005433 p : 0.023383
px : 0.011082
py : 0.006868
17 H s : 0.948758 s : 0.948758
pz : 0.005559 p : 0.023128
px : 0.011499
py : 0.006070
18 H s : 0.979824 s : 0.979824
pz : 0.004866 p : 0.022200
px : 0.011755
py : 0.005578
19 H s : 0.976504 s : 0.976504
pz : 0.005902 p : 0.022209
px : 0.003653
py : 0.012653
20 H s : 0.954032 s : 0.954032
pz : 0.006058 p : 0.021953
px : 0.008044
py : 0.007850
21 H s : 0.955026 s : 0.955026
pz : 0.011944 p : 0.022208
px : 0.005515
py : 0.004749
22 H s : 0.946975 s : 0.946975
pz : 0.004727 p : 0.023017
px : 0.011182
py : 0.007108
23 H s : 0.952564 s : 0.952564
pz : 0.012672 p : 0.023032
px : 0.004555
py : 0.005805
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.022829
1 C : -0.039475
2 C : -0.026068
3 C : -0.047055
4 C : -0.022165
5 C : -0.076382
6 C : -0.039132
7 C : -0.046004
8 C : -0.037779
9 C : -0.072803
10 H : 0.027109
11 H : 0.031463
12 H : 0.030208
13 H : 0.027922
14 H : 0.049002
15 H : 0.028073
16 H : 0.025049
17 H : 0.029361
18 H : 0.026655
19 H : 0.029014
20 H : 0.036838
21 H : 0.035830
22 H : 0.028065
23 H : 0.025102
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.888912 s : 2.888912
pz : 1.058564 p : 3.048485
px : 1.029088
py : 0.960833
dz2 : 0.024259 d : 0.085432
dxz : 0.021442
dyz : 0.011433
dx2y2 : 0.013591
dxy : 0.014707
1 C s : 2.844871 s : 2.844871
pz : 1.049574 p : 3.092826
px : 1.019340
py : 1.023912
dz2 : 0.024917 d : 0.101778
dxz : 0.009811
dyz : 0.018683
dx2y2 : 0.021250
dxy : 0.027117
2 C s : 2.849211 s : 2.849211
pz : 1.060903 p : 3.093853
px : 0.998114
py : 1.034836
dz2 : 0.021123 d : 0.083004
dxz : 0.008925
dyz : 0.013554
dx2y2 : 0.019249
dxy : 0.020153
3 C s : 2.840576 s : 2.840576
pz : 1.044353 p : 3.102712
px : 1.027536
py : 1.030823
dz2 : 0.027744 d : 0.103767
dxz : 0.012269
dyz : 0.013043
dx2y2 : 0.026322
dxy : 0.024389
4 C s : 2.887635 s : 2.887635
pz : 0.979511 p : 3.049486
px : 1.019190
py : 1.050785
dz2 : 0.010705 d : 0.085045
dxz : 0.010462
dyz : 0.012983
dx2y2 : 0.021935
dxy : 0.028960
5 C s : 2.894330 s : 2.894330
pz : 1.019617 p : 3.117669
px : 1.040077
py : 1.057975
dz2 : 0.006647 d : 0.064383
dxz : 0.006722
dyz : 0.010718
dx2y2 : 0.016489
dxy : 0.023807
6 C s : 2.882358 s : 2.882358
pz : 0.999310 p : 3.073167
px : 1.059668
py : 1.014189
dz2 : 0.008646 d : 0.083607
dxz : 0.009089
dyz : 0.010663
dx2y2 : 0.027908
dxy : 0.027301
7 C s : 2.879702 s : 2.879702
pz : 0.994322 p : 3.081804
px : 1.054073
py : 1.033409
dz2 : 0.006668 d : 0.084498
dxz : 0.015020
dyz : 0.006994
dx2y2 : 0.031037
dxy : 0.024781
8 C s : 2.846395 s : 2.846395
pz : 1.048565 p : 3.105748
px : 1.032934
py : 1.024250
dz2 : 0.019164 d : 0.085635
dxz : 0.013336
dyz : 0.014483
dx2y2 : 0.015742
dxy : 0.022911
9 C s : 2.898252 s : 2.898252
pz : 1.054445 p : 3.110014
px : 1.045104
py : 1.010466
dz2 : 0.022109 d : 0.064536
dxz : 0.016674
dyz : 0.008585
dx2y2 : 0.007380
dxy : 0.009788
10 H s : 0.907338 s : 0.907338
pz : 0.036744 p : 0.065553
px : 0.012436
py : 0.016373
11 H s : 0.904048 s : 0.904048
pz : 0.038131 p : 0.064488
px : 0.012005
py : 0.014352
12 H s : 0.904132 s : 0.904132
pz : 0.018813 p : 0.065660
px : 0.012811
py : 0.034036
13 H s : 0.906433 s : 0.906433
pz : 0.039354 p : 0.065645
px : 0.012636
py : 0.013654
14 H s : 0.885662 s : 0.885662
pz : 0.039294 p : 0.065336
px : 0.012604
py : 0.013438
15 H s : 0.906148 s : 0.906148
pz : 0.013996 p : 0.065779
px : 0.034773
py : 0.017009
16 H s : 0.906594 s : 0.906594
pz : 0.015627 p : 0.068357
px : 0.033632
py : 0.019098
17 H s : 0.903695 s : 0.903695
pz : 0.015937 p : 0.066944
px : 0.034666
py : 0.016342
18 H s : 0.905982 s : 0.905982
pz : 0.014525 p : 0.067363
px : 0.034305
py : 0.018533
19 H s : 0.904183 s : 0.904183
pz : 0.017382 p : 0.066803
px : 0.011766
py : 0.037655
20 H s : 0.898361 s : 0.898361
pz : 0.015989 p : 0.064802
px : 0.023964
py : 0.024848
21 H s : 0.899610 s : 0.899610
pz : 0.036397 p : 0.064560
px : 0.015111
py : 0.013052
22 H s : 0.905094 s : 0.905094
pz : 0.012621 p : 0.066841
px : 0.033058
py : 0.021162
23 H s : 0.908293 s : 0.908293
pz : 0.037684 p : 0.066605
px : 0.011881
py : 0.017040
*****************************
* 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 6.0149 6.0000 -0.0149 4.0394 4.0394 -0.0000
1 C 6.0953 6.0000 -0.0953 4.0720 4.0720 -0.0000
2 C 5.9835 6.0000 0.0165 4.0154 4.0154 -0.0000
3 C 5.9603 6.0000 0.0397 3.9424 3.9424 -0.0000
4 C 6.0598 6.0000 -0.0598 4.0562 4.0562 0.0000
5 C 6.0513 6.0000 -0.0513 3.9614 3.9614 0.0000
6 C 6.0616 6.0000 -0.0616 3.9657 3.9657 0.0000
7 C 6.0689 6.0000 -0.0689 4.0199 4.0199 0.0000
8 C 5.9084 6.0000 0.0916 3.8969 3.8969 0.0000
9 C 6.0502 6.0000 -0.0502 3.9386 3.9386 0.0000
10 H 0.9946 1.0000 0.0054 0.9873 0.9873 0.0000
11 H 0.9957 1.0000 0.0043 0.9843 0.9843 -0.0000
12 H 0.9777 1.0000 0.0223 0.9812 0.9812 -0.0000
13 H 0.9795 1.0000 0.0205 0.9915 0.9915 0.0000
14 H 0.9636 1.0000 0.0364 0.9734 0.9734 -0.0000
15 H 0.9913 1.0000 0.0087 0.9814 0.9814 -0.0000
16 H 0.9720 1.0000 0.0280 0.9888 0.9888 0.0000
17 H 0.9719 1.0000 0.0281 0.9729 0.9729 0.0000
18 H 1.0020 1.0000 -0.0020 0.9868 0.9868 0.0000
19 H 0.9987 1.0000 0.0013 0.9804 0.9804 0.0000
20 H 0.9760 1.0000 0.0240 0.9810 0.9810 -0.0000
21 H 0.9772 1.0000 0.0228 0.9909 0.9909 -0.0000
22 H 0.9700 1.0000 0.0300 0.9741 0.9741 0.0000
23 H 0.9756 1.0000 0.0244 0.9842 0.9842 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0273 B( 0-C , 9-C ) : 2.0078 B( 0-C , 10-H ) : 0.9412
B( 1-C , 2-C ) : 1.0306 B( 1-C , 8-C ) : 1.0320 B( 1-C , 11-H ) : 0.9113
B( 2-C , 3-C ) : 1.0858 B( 2-C , 12-H ) : 0.9196 B( 2-C , 13-H ) : 0.9164
B( 3-C , 4-C ) : 0.9991 B( 3-C , 6-C ) : 0.9710 B( 3-C , 14-H ) : 0.8553
B( 4-C , 5-C ) : 2.0220 B( 4-C , 15-H ) : 0.9475 B( 5-C , 16-H ) : 0.9305
B( 5-C , 17-H ) : 0.9389 B( 6-C , 7-C ) : 1.9283 B( 6-C , 18-H ) : 0.9530
B( 7-C , 8-C ) : 1.0313 B( 7-C , 19-H ) : 0.9538 B( 8-C , 20-H ) : 0.9185
B( 8-C , 21-H ) : 0.9037 B( 9-C , 22-H ) : 0.9391 B( 9-C , 23-H ) : 0.9456
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.499 sec
Sum of individual times .... 1.355 sec ( 90.4%)
SCF preparation .... 0.408 sec ( 27.2%)
Fock matrix formation .... 0.853 sec ( 56.9%)
Startup .... 0.002 sec ( 0.2% of F)
Split-RI-J .... 0.322 sec ( 37.7% of F)
XC integration .... 0.626 sec ( 73.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.146 sec ( 23.2% of XC)
Density eval. .... 0.086 sec ( 13.7% of XC)
XC-Functional eval. .... 0.023 sec ( 3.6% of XC)
XC-Potential eval. .... 0.093 sec ( 14.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.008 sec ( 0.5%)
Total Energy calculation .... 0.004 sec ( 0.3%)
Population analysis .... 0.024 sec ( 1.6%)
Orbital Transformation .... 0.006 sec ( 0.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.010 sec ( 0.7%)
SOSCF solution .... 0.041 sec ( 2.7%)
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.024173862
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.640018006415
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 24
Number of basis functions ... 210
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.116959 -0.126144 -0.004538
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -388.6158441443888023 Eh
Basis : AO
X Y Z
Electronic contribution: -1.494433730 -1.731783867 -0.101648026
Nuclear contribution : 1.521243593 1.640710088 0.059028018
-----------------------------------------
Total Dipole Moment : 0.026809863 -0.091073778 -0.042620008
-----------------------------------------
Magnitude (a.u.) : 0.104065686
Magnitude (Debye) : 0.264513952
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.069963 0.028908 0.022117
Rotational constants in MHz : 2097.425015 866.646426 663.061469
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.042194 0.081872 0.048438
x,y,z [Debye]: -0.107249 0.208102 0.123121
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 10.9 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 ... 49.560 sec (= 0.826 min)
Startup calculation ... 10.194 sec (= 0.170 min) 20.6 %
SCF iterations ... 25.951 sec (= 0.433 min) 52.4 %
Property calculations ... 0.623 sec (= 0.010 min) 1.3 %
SCF Gradient evaluation ... 12.744 sec (= 0.212 min) 25.7 %
Geometry relaxation ... 0.048 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 56 seconds 131 msec
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