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*****************
* O R C A *
*****************
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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 13:51:16 2026
* Host name: algochem-pc1
* Process ID: 59365
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,13}
***********************************
***************************************
The coordinates will be read from file: orca.xyz
***************************************
Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)
Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !PBE D4 DEF2-SVP OPT
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> * xyzfile 0 1 orca.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... (2022) Redundant Internals
Initial Hessian InHess .... Almloef's Model
Max. no of cycles MaxIter .... 72
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in redundant internal coordinates (2022)
Making redundant internal coordinates ... (2022 redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
The number of degrees of freedom .... 115
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.4637 0.476557
2. B(C 2,C 1) 1.4610 0.481264
3. B(C 3,C 2) 1.3057 0.851628
4. B(C 4,C 3) 1.4791 0.450425
5. B(C 5,C 4) 1.3234 0.798112
6. B(C 6,C 1) 1.5349 0.366962
7. B(C 7,C 6) 1.5313 0.371794
8. B(C 8,C 7) 1.4883 0.435440
9. B(C 9,C 8) 1.4859 0.439260
10. B(C 9,C 0) 1.3373 0.758380
11. B(H 10,C 0) 1.0823 0.370448
12. B(H 11,C 1) 1.1155 0.327945
13. B(H 12,C 2) 1.0998 0.347379
14. B(H 13,C 3) 1.0674 0.391202
15. B(H 14,C 4) 1.0816 0.371375
16. B(H 15,C 5) 1.0718 0.385056
17. B(H 16,C 5) 1.0804 0.372971
18. B(H 17,C 6) 1.0863 0.365043
19. B(H 18,C 6) 1.1082 0.336804
20. B(H 19,C 7) 1.1140 0.329698
21. B(H 20,C 7) 1.1099 0.334760
22. B(H 21,C 8) 1.1295 0.311461
23. B(H 22,C 8) 1.1263 0.315117
24. B(H 23,C 9) 1.0900 0.360123
25. A(C 1,C 0,H 10) 126.3408 0.339250
26. A(C 1,C 0,C 9) 117.9727 0.429283
27. A(C 9,C 0,H 10) 115.6865 0.366999
28. A(C 0,C 1,H 11) 107.3054 0.332441
29. A(C 0,C 1,C 2) 116.0651 0.396000
30. A(C 2,C 1,C 6) 107.0285 0.378368
31. A(C 6,C 1,H 11) 106.0401 0.318460
32. A(C 2,C 1,H 11) 114.2119 0.332984
33. A(C 0,C 1,C 6) 105.3814 0.377725
34. A(C 3,C 2,H 12) 116.2859 0.370269
35. A(C 1,C 2,H 12) 116.8431 0.336184
36. A(C 1,C 2,C 3) 126.8710 0.439111
37. A(C 2,C 3,C 4) 122.8219 0.433902
38. A(C 4,C 3,H 13) 116.6007 0.339143
39. A(C 2,C 3,H 13) 120.5774 0.377935
40. A(C 5,C 4,H 14) 121.0769 0.370389
41. A(C 3,C 4,H 14) 117.0517 0.336216
42. A(C 3,C 4,C 5) 121.8714 0.428873
43. A(H 15,C 5,H 16) 121.8696 0.295559
44. A(C 4,C 5,H 16) 118.6368 0.370663
45. A(C 4,C 5,H 15) 119.4936 0.372703
46. A(C 1,C 6,C 7) 105.3369 0.361949
47. A(C 7,C 6,H 18) 111.4262 0.320533
48. A(C 1,C 6,H 18) 106.7453 0.319848
49. A(C 7,C 6,H 17) 112.0904 0.324791
50. A(C 1,C 6,H 17) 104.9947 0.324094
51. A(H 17,C 6,H 18) 115.3673 0.288421
52. A(C 6,C 7,H 19) 110.5105 0.319418
53. A(C 8,C 7,H 20) 110.9818 0.328633
54. A(C 6,C 7,H 20) 104.7424 0.320214
55. A(C 8,C 7,H 19) 111.6254 0.327808
56. A(C 6,C 7,C 8) 111.9803 0.372727
57. A(H 19,C 7,H 20) 106.6581 0.283609
58. A(H 21,C 8,H 22) 102.4330 0.278507
59. A(C 7,C 8,C 9) 114.9290 0.383640
60. A(C 9,C 8,H 22) 111.2351 0.325844
61. A(C 7,C 8,H 22) 109.8658 0.325376
62. A(C 9,C 8,H 21) 108.7399 0.325219
63. A(C 7,C 8,H 21) 108.8677 0.324752
64. A(C 0,C 9,C 8) 123.0282 0.423064
65. A(C 8,C 9,H 23) 116.2819 0.333109
66. A(C 0,C 9,H 23) 120.6899 0.365226
67. D(C 6,C 1,C 0,H 10) 135.5467 0.016745
68. D(C 6,C 1,C 0,C 9) -44.4849 0.016745
69. D(C 2,C 1,C 0,H 10) 17.3385 0.016745
70. D(H 11,C 1,C 0,C 9) 68.2131 0.016745
71. D(C 2,C 1,C 0,C 9) -162.6930 0.016745
72. D(C 3,C 2,C 1,C 6) -119.9908 0.017080
73. D(C 3,C 2,C 1,C 0) -2.6924 0.017080
74. D(H 12,C 2,C 1,C 6) 60.0025 0.017080
75. D(C 3,C 2,C 1,H 11) 122.9718 0.017080
76. D(H 12,C 2,C 1,C 0) 177.3009 0.017080
77. D(H 13,C 3,C 2,H 12) -179.9852 0.053152
78. D(H 13,C 3,C 2,C 1) 0.0081 0.053152
79. D(C 4,C 3,C 2,H 12) 0.0072 0.053152
80. D(C 4,C 3,C 2,C 1) -179.9995 0.053152
81. D(C 5,C 4,C 3,C 2) 179.9999 0.013829
82. D(H 14,C 4,C 3,H 13) 179.9929 0.013829
83. D(H 14,C 4,C 3,C 2) 0.0002 0.013829
84. D(C 5,C 4,C 3,H 13) -0.0074 0.013829
85. D(H 16,C 5,C 4,H 14) 179.9999 0.046006
86. D(H 16,C 5,C 4,C 3) 0.0002 0.046006
87. D(H 15,C 5,C 4,H 14) -0.0003 0.046006
88. D(H 15,C 5,C 4,C 3) 180.0000 0.046006
89. D(H 17,C 6,C 1,H 11) 76.3445 0.010776
90. D(H 17,C 6,C 1,C 2) -45.9551 0.010776
91. D(H 17,C 6,C 1,C 0) -170.0708 0.010776
92. D(C 7,C 6,C 1,H 11) -42.1557 0.010776
93. D(C 7,C 6,C 1,C 2) -164.4554 0.010776
94. D(C 7,C 6,C 1,C 0) 71.4289 0.010776
95. D(C 8,C 7,C 6,H 18) 59.3840 0.011044
96. D(C 8,C 7,C 6,H 17) -169.6238 0.011044
97. D(C 8,C 7,C 6,C 1) -55.9924 0.011044
98. D(H 19,C 7,C 6,H 18) -65.7378 0.011044
99. D(H 19,C 7,C 6,H 17) 65.2544 0.011044
100. D(H 19,C 7,C 6,C 1) 178.8858 0.011044
101. D(H 21,C 8,C 7,H 20) 134.3884 0.014984
102. D(H 21,C 8,C 7,H 19) 15.5528 0.014984
103. D(H 21,C 8,C 7,C 6) -108.9513 0.014984
104. D(C 9,C 8,C 7,H 20) -103.3869 0.014984
105. D(C 9,C 8,C 7,H 19) 137.7775 0.014984
106. D(C 9,C 8,C 7,C 6) 13.2734 0.014984
107. D(H 23,C 9,C 8,H 21) -40.4910 0.014238
108. D(H 23,C 9,C 8,C 7) -162.7847 0.014238
109. D(C 0,C 9,C 8,H 22) -108.4214 0.014238
110. D(C 0,C 9,C 8,H 21) 139.5086 0.014238
111. D(C 0,C 9,C 8,C 7) 17.2149 0.014238
112. D(H 23,C 9,C 0,H 10) -0.0311 0.041105
113. D(H 23,C 9,C 0,C 1) 179.9971 0.041105
114. D(C 8,C 9,C 0,H 10) 179.9693 0.041105
115. D(C 8,C 9,C 0,C 1) -0.0025 0.041105
-----------------------------------------------------------------
Number of atoms .... 24
Number of degrees of freedom .... 115
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.603907 -0.557969 1.112354
C 0.312887 -0.591970 -0.321746
C -1.069943 -0.314247 -0.702951
C -2.074043 -0.089153 0.100754
C -3.444185 0.183667 -0.384990
C -4.448422 0.409397 0.446771
C 1.180106 0.513543 -0.939462
C 2.617183 -0.010114 -0.865475
C 3.008375 -0.369061 0.524893
C 1.882189 -0.452405 1.490649
H -0.120064 -0.610718 1.915118
H 0.712241 -1.554914 -0.718621
H -1.293236 -0.291300 -1.779590
H -1.934399 -0.094949 1.159014
H -3.593915 0.191390 -1.456156
H -5.426268 0.603085 0.053107
H -4.254396 0.392329 1.509510
H 0.830940 0.605175 -1.964016
H 1.044799 1.415071 -0.309336
H 3.324011 0.724852 -1.314070
H 2.626550 -0.903365 -1.524117
H 3.754399 0.390512 0.902075
H 3.612155 -1.319862 0.519249
H 2.149126 -0.423086 2.547033
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.141219 -1.054409 2.102044
1 C 6.0000 0 12.011 0.591271 -1.118661 -0.608012
2 C 6.0000 0 12.011 -2.021899 -0.593841 -1.328385
3 C 6.0000 0 12.011 -3.919373 -0.168475 0.190397
4 C 6.0000 0 12.011 -6.508566 0.347080 -0.727526
5 C 6.0000 0 12.011 -8.406299 0.773648 0.844275
6 C 6.0000 0 12.011 2.230077 0.970456 -1.775326
7 C 6.0000 0 12.011 4.945759 -0.019113 -1.635511
8 C 6.0000 0 12.011 5.685005 -0.697424 0.991904
9 C 6.0000 0 12.011 3.556822 -0.854922 2.816918
10 H 1.0000 0 1.008 -0.226888 -1.154090 3.619049
11 H 1.0000 0 1.008 1.345940 -2.938362 -1.357997
12 H 1.0000 0 1.008 -2.443862 -0.550477 -3.362938
13 H 1.0000 0 1.008 -3.655484 -0.179428 2.190219
14 H 1.0000 0 1.008 -6.791515 0.361675 -2.751736
15 H 1.0000 0 1.008 -10.254160 1.139665 0.100358
16 H 1.0000 0 1.008 -8.039643 0.741394 2.852560
17 H 1.0000 0 1.008 1.570249 1.143615 -3.711452
18 H 1.0000 0 1.008 1.974384 2.674097 -0.584560
19 H 1.0000 0 1.008 6.281470 1.369772 -2.483232
20 H 1.0000 0 1.008 4.963460 -1.707112 -2.880164
21 H 1.0000 0 1.008 7.094786 0.737961 1.704675
22 H 1.0000 0 1.008 6.825984 -2.494178 0.981238
23 H 1.0000 0 1.008 4.061260 -0.799517 4.813195
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.463725219569 0.00000000 0.00000000
C 2 1 0 1.461049665704 116.06514144 0.00000000
C 3 2 1 1.305689796951 126.87104026 357.30757937
C 4 3 2 1.479076430108 122.82187966 180.00052786
C 5 4 3 1.323356469811 121.87144537 179.99994930
C 2 1 3 1.534861832148 105.38141182 118.20812413
C 7 2 1 1.531300438760 105.33685059 71.42892334
C 8 7 2 1.488286701243 111.98030480 304.00757215
C 1 2 3 1.337256795326 117.97265834 197.30697104
H 1 2 3 1.082287626067 126.34083861 17.33854400
H 2 1 3 1.115461577141 107.30539725 230.90608039
H 3 2 1 1.099789918566 116.84306453 177.30091413
H 4 3 2 1.067449421730 120.57742251 0.00000000
H 5 4 3 1.081607746452 117.05168963 0.00000000
H 6 5 4 1.071759854611 119.49357709 179.99995252
H 6 5 4 1.080440459915 118.63682164 0.00000000
H 7 2 1 1.086289196253 104.99467754 189.92917726
H 7 2 1 1.108205529182 106.74528516 312.86853753
H 8 7 2 1.114010016456 110.51049939 178.88576737
H 8 7 2 1.109862322026 104.74243404 64.37165051
H 9 8 7 1.129499540517 108.86767213 251.04868689
H 9 8 7 1.126323525785 109.86576896 139.61659242
H 10 1 2 1.089982624259 120.68994429 179.99712376
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.766039800298 0.00000000 0.00000000
C 2 1 0 2.760983736238 116.06514144 0.00000000
C 3 2 1 2.467396132092 126.87104026 357.30757937
C 4 3 2 2.795049384041 122.82187966 180.00052786
C 5 4 3 2.500781305495 121.87144537 179.99994930
C 2 1 3 2.900468516169 105.38141182 118.20812413
C 7 2 1 2.893738458010 105.33685059 71.42892334
C 8 7 2 2.812454274106 111.98030480 304.00757215
C 1 2 3 2.527049113891 117.97265834 197.30697104
H 1 2 3 2.045227211399 126.34083861 17.33854400
H 2 1 3 2.107916893708 107.30539725 230.90608039
H 3 2 1 2.078301750937 116.84306453 177.30091413
H 4 3 2 2.017187068883 120.57742251 0.00000000
H 5 4 3 2.043942425122 117.05168963 0.00000000
H 6 5 4 2.025332606546 119.49357709 179.99995252
H 6 5 4 2.041736573247 118.63682164 0.00000000
H 7 2 1 2.052789083156 104.99467754 189.92917726
H 7 2 1 2.094204950251 106.74528516 312.86853753
H 8 7 2 2.105173841548 110.51049939 178.88576737
H 8 7 2 2.097335834988 104.74243404 64.37165051
H 9 8 7 2.134444799968 108.86767213 251.04868689
H 9 8 7 2.128443001926 109.86576896 139.61659242
H 10 1 2 2.059768650582 120.68994429 179.99712376
---------------------
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 ... 4631
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11637
la=0 lb=0: 1540 shell pairs
la=1 lb=0: 1742 shell pairs
la=1 lb=1: 519 shell pairs
la=2 lb=0: 499 shell pairs
la=2 lb=1: 286 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.20
MB left = 4086.80
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= 495.344801026034 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.229e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104566
Total number of batches ... 1646
Average number of points per batch ... 63
Average number of grid points per atom ... 4357
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 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 .... 495.3448010260 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 = 73.996793745
EX = -55.296784604
EC = -2.431446455
EX+EC = -57.728231059
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 12.1 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 -388.3579595856638775 0.00e+00 9.40e-03 6.19e-02 1.33e-01 0.700 0.2
2 -388.4746041459994217 -1.17e-01 6.96e-03 3.85e-02 6.79e-02 0.700 0.2
***Turning on AO-DIIS***
3 -388.5176759738571377 -4.31e-02 2.90e-03 1.21e-02 2.40e-02 0.700 0.3
4 -388.5426648825633151 -2.50e-02 4.66e-03 2.41e-02 9.19e-03 0.000 0.2
5 -388.5981366745770060 -5.55e-02 1.13e-03 6.65e-03 6.42e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -388.5986021055870765 -4.65e-04 4.23e-04 3.16e-03 1.13e-03 0.2
*** Restarting incremental Fock matrix formation ***
7 -388.5986326400850999 -3.05e-05 2.88e-04 2.20e-03 2.56e-04 0.2
8 -388.5986303481639084 2.29e-06 1.10e-04 1.70e-03 6.71e-04 0.1
9 -388.5986353351336788 -4.99e-06 1.37e-04 7.68e-04 2.12e-04 0.1
10 -388.5986350226748414 3.12e-07 5.65e-05 4.93e-04 1.84e-04 0.1
11 -388.5986363573222775 -1.33e-06 4.02e-05 4.01e-04 5.55e-05 0.1
12 -388.5986361641616327 1.93e-07 2.33e-05 2.02e-04 9.43e-05 0.1
13 -388.5986364263133623 -2.62e-07 7.78e-06 5.72e-05 8.84e-06 0.1
14 -388.5986364272025071 -8.89e-10 3.32e-06 3.79e-05 1.58e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.59863643158172 Eh -10574.30648 eV
Components:
Nuclear Repulsion : 495.34480102603430 Eh 13479.01730 eV
Electronic Energy : -883.94343745761603 Eh -24053.32378 eV
One Electron Energy: -1504.66268793935842 Eh -40943.95329 eV
Two Electron Energy: 620.71925048174239 Eh 16890.62951 eV
Virial components:
Potential Energy : -773.31438769904253 Eh -21042.95429 eV
Kinetic Energy : 384.71575126746075 Eh 10468.64781 eV
Virial Ratio : 2.01009286765964
DFT components:
N(Alpha) : 37.000026196893 electrons
N(Beta) : 37.000026196893 electrons
N(Total) : 74.000052393786 electrons
E(X) : -56.501847795728 Eh
E(C) : -2.442234716612 Eh
E(XC) : -58.944082512340 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 8.8914e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.7880e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.3152e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1268e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5769e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.0815e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.899452 -269.3778
1 2.0000 -9.897998 -269.3382
2 2.0000 -9.893383 -269.2126
3 2.0000 -9.893256 -269.2092
4 2.0000 -9.892564 -269.1903
5 2.0000 -9.888078 -269.0683
6 2.0000 -9.887551 -269.0540
7 2.0000 -9.884430 -268.9690
8 2.0000 -9.884142 -268.9612
9 2.0000 -9.882643 -268.9204
10 2.0000 -0.777733 -21.1632
11 2.0000 -0.726731 -19.7753
12 2.0000 -0.689401 -18.7596
13 2.0000 -0.665494 -18.1090
14 2.0000 -0.640070 -17.4172
15 2.0000 -0.562693 -15.3117
16 2.0000 -0.537504 -14.6262
17 2.0000 -0.506364 -13.7789
18 2.0000 -0.493934 -13.4406
19 2.0000 -0.461670 -12.5627
20 2.0000 -0.448778 -12.2119
21 2.0000 -0.416159 -11.3243
22 2.0000 -0.409534 -11.1440
23 2.0000 -0.387892 -10.5551
24 2.0000 -0.367796 -10.0083
25 2.0000 -0.360301 -9.8043
26 2.0000 -0.354169 -9.6374
27 2.0000 -0.338901 -9.2220
28 2.0000 -0.337756 -9.1908
29 2.0000 -0.324582 -8.8323
30 2.0000 -0.300626 -8.1804
31 2.0000 -0.288093 -7.8394
32 2.0000 -0.286347 -7.7919
33 2.0000 -0.277497 -7.5511
34 2.0000 -0.264036 -7.1848
35 2.0000 -0.212735 -5.7888
36 2.0000 -0.197365 -5.3706
37 0.0000 -0.045195 -1.2298
38 0.0000 -0.018583 -0.5057
39 0.0000 0.029416 0.8004
40 0.0000 0.041783 1.1370
41 0.0000 0.043383 1.1805
42 0.0000 0.059222 1.6115
43 0.0000 0.072890 1.9834
44 0.0000 0.082214 2.2372
45 0.0000 0.084511 2.2997
46 0.0000 0.098299 2.6748
47 0.0000 0.106619 2.9012
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.032250
1 C : 0.035238
2 C : -0.048492
3 C : 0.022371
4 C : -0.010343
5 C : -0.013291
6 C : -0.005254
7 C : 0.015147
8 C : 0.043021
9 C : -0.092299
10 H : -0.019044
11 H : 0.032250
12 H : -0.014925
13 H : -0.027459
14 H : -0.014284
15 H : 0.017742
16 H : 0.014667
17 H : 0.005523
18 H : 0.030059
19 H : 0.016116
20 H : 0.004105
21 H : 0.020740
22 H : 0.031577
23 H : -0.010913
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.170997 s : 3.170997
pz : 0.875623 p : 2.827642
px : 0.943911
py : 1.008108
dz2 : 0.007890 d : 0.033612
dxz : 0.012175
dyz : 0.004596
dx2y2 : 0.004229
dxy : 0.004722
1 C s : 2.949504 s : 2.949504
pz : 0.981401 p : 2.970248
px : 0.991106
py : 0.997741
dz2 : 0.010252 d : 0.045009
dxz : 0.008912
dyz : 0.008306
dx2y2 : 0.008910
dxy : 0.008629
2 C s : 3.204372 s : 3.204372
pz : 0.900409 p : 2.808729
px : 0.922019
py : 0.986301
dz2 : 0.009996 d : 0.035392
dxz : 0.009486
dyz : 0.002537
dx2y2 : 0.005925
dxy : 0.007448
3 C s : 3.145312 s : 3.145312
pz : 0.899317 p : 2.798339
px : 0.902193
py : 0.996829
dz2 : 0.010017 d : 0.033978
dxz : 0.009066
dyz : 0.002630
dx2y2 : 0.005627
dxy : 0.006639
4 C s : 3.160379 s : 3.160379
pz : 0.891134 p : 2.815911
px : 0.956984
py : 0.967793
dz2 : 0.010091 d : 0.034053
dxz : 0.008811
dyz : 0.002602
dx2y2 : 0.005734
dxy : 0.006815
5 C s : 3.094506 s : 3.094506
pz : 0.928588 p : 2.894413
px : 0.951853
py : 1.013973
dz2 : 0.008111 d : 0.024371
dxz : 0.007315
dyz : 0.002099
dx2y2 : 0.003722
dxy : 0.003125
6 C s : 3.044854 s : 3.044854
pz : 0.965366 p : 2.925984
px : 0.962960
py : 0.997657
dz2 : 0.007473 d : 0.034417
dxz : 0.005624
dyz : 0.005907
dx2y2 : 0.008038
dxy : 0.007375
7 C s : 2.967707 s : 2.967707
pz : 1.019185 p : 2.982639
px : 0.970860
py : 0.992594
dz2 : 0.006614 d : 0.034507
dxz : 0.007036
dyz : 0.008669
dx2y2 : 0.005465
dxy : 0.006724
8 C s : 2.918749 s : 2.918749
pz : 0.979925 p : 3.003753
px : 1.017534
py : 1.006294
dz2 : 0.009011 d : 0.034478
dxz : 0.008214
dyz : 0.005903
dx2y2 : 0.002914
dxy : 0.008436
9 C s : 3.174917 s : 3.174917
pz : 0.881440 p : 2.883868
px : 0.995881
py : 1.006548
dz2 : 0.008455 d : 0.033513
dxz : 0.010532
dyz : 0.001632
dx2y2 : 0.005014
dxy : 0.007879
10 H s : 0.994599 s : 0.994599
pz : 0.009288 p : 0.024446
px : 0.009389
py : 0.005768
11 H s : 0.945921 s : 0.945921
pz : 0.005728 p : 0.021829
px : 0.004900
py : 0.011201
12 H s : 0.992015 s : 0.992015
pz : 0.013694 p : 0.022910
px : 0.004298
py : 0.004918
13 H s : 1.002431 s : 1.002431
pz : 0.014809 p : 0.025029
px : 0.004838
py : 0.005382
14 H s : 0.990988 s : 0.990988
pz : 0.014248 p : 0.023296
px : 0.004191
py : 0.004857
15 H s : 0.957418 s : 0.957418
pz : 0.005892 p : 0.024841
px : 0.013002
py : 0.005947
16 H s : 0.960811 s : 0.960811
pz : 0.014133 p : 0.024522
px : 0.004966
py : 0.005423
17 H s : 0.971632 s : 0.971632
pz : 0.012647 p : 0.022846
px : 0.005470
py : 0.004729
18 H s : 0.948337 s : 0.948337
pz : 0.007395 p : 0.021604
px : 0.004171
py : 0.010038
19 H s : 0.962299 s : 0.962299
pz : 0.005588 p : 0.021585
px : 0.007568
py : 0.008430
20 H s : 0.973572 s : 0.973572
pz : 0.007479 p : 0.022324
px : 0.004862
py : 0.009983
21 H s : 0.957460 s : 0.957460
pz : 0.004976 p : 0.021800
px : 0.008094
py : 0.008730
22 H s : 0.946307 s : 0.946307
pz : 0.004239 p : 0.022115
px : 0.007013
py : 0.010863
23 H s : 0.988192 s : 0.988192
pz : 0.013213 p : 0.022721
px : 0.004389
py : 0.005119
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.039956
1 C : -0.050013
2 C : -0.021945
3 C : -0.041489
4 C : -0.024228
5 C : -0.058553
6 C : -0.015502
7 C : -0.048571
8 C : -0.057543
9 C : -0.038010
10 H : 0.023917
11 H : 0.044924
12 H : 0.024844
13 H : 0.020341
14 H : 0.025216
15 H : 0.023104
16 H : 0.022931
17 H : 0.020735
18 H : 0.030439
19 H : 0.027986
20 H : 0.024723
21 H : 0.039677
22 H : 0.043719
23 H : 0.023254
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.862552 s : 2.862552
pz : 1.023787 p : 3.086079
px : 1.078422
py : 0.983869
dz2 : 0.024018 d : 0.091326
dxz : 0.035637
dyz : 0.008951
dx2y2 : 0.012823
dxy : 0.009897
1 C s : 2.819550 s : 2.819550
pz : 1.048151 p : 3.114927
px : 1.032199
py : 1.034577
dz2 : 0.029005 d : 0.115537
dxz : 0.021486
dyz : 0.019263
dx2y2 : 0.023278
dxy : 0.022505
2 C s : 2.859378 s : 2.859378
pz : 1.054818 p : 3.065824
px : 1.047682
py : 0.963323
dz2 : 0.029531 d : 0.096744
dxz : 0.028223
dyz : 0.005490
dx2y2 : 0.017522
dxy : 0.015979
3 C s : 2.856605 s : 2.856605
pz : 1.062663 p : 3.091602
px : 1.041565
py : 0.987373
dz2 : 0.029428 d : 0.093282
dxz : 0.027646
dyz : 0.005798
dx2y2 : 0.015888
dxy : 0.014522
4 C s : 2.871141 s : 2.871141
pz : 1.061009 p : 3.061990
px : 1.048631
py : 0.952350
dz2 : 0.028475 d : 0.091098
dxz : 0.026682
dyz : 0.005633
dx2y2 : 0.015346
dxy : 0.014962
5 C s : 2.877467 s : 2.877467
pz : 1.057942 p : 3.112514
px : 1.060248
py : 0.994323
dz2 : 0.023656 d : 0.068573
dxz : 0.022264
dyz : 0.004614
dx2y2 : 0.011109
dxy : 0.006930
6 C s : 2.848270 s : 2.848270
pz : 1.042240 p : 3.079907
px : 1.006116
py : 1.031551
dz2 : 0.019932 d : 0.087325
dxz : 0.013217
dyz : 0.016268
dx2y2 : 0.019444
dxy : 0.018464
7 C s : 2.840014 s : 2.840014
pz : 1.033123 p : 3.118901
px : 1.029114
py : 1.056663
dz2 : 0.019315 d : 0.089656
dxz : 0.015588
dyz : 0.022566
dx2y2 : 0.014837
dxy : 0.017350
8 C s : 2.834691 s : 2.834691
pz : 1.041405 p : 3.131931
px : 1.034419
py : 1.056107
dz2 : 0.024203 d : 0.090921
dxz : 0.024025
dyz : 0.012714
dx2y2 : 0.007031
dxy : 0.022948
9 C s : 2.868517 s : 2.868517
pz : 1.028829 p : 3.080024
px : 1.071570
py : 0.979625
dz2 : 0.023639 d : 0.089470
dxz : 0.032510
dyz : 0.002817
dx2y2 : 0.014408
dxy : 0.016096
10 H s : 0.902451 s : 0.902451
pz : 0.030003 p : 0.073631
px : 0.026445
py : 0.017184
11 H s : 0.888741 s : 0.888741
pz : 0.016639 p : 0.066334
px : 0.016031
py : 0.033664
12 H s : 0.907959 s : 0.907959
pz : 0.039618 p : 0.067196
px : 0.013087
py : 0.014491
13 H s : 0.906098 s : 0.906098
pz : 0.043534 p : 0.073561
px : 0.014168
py : 0.015858
14 H s : 0.906395 s : 0.906395
pz : 0.041779 p : 0.068389
px : 0.012758
py : 0.013851
15 H s : 0.904383 s : 0.904383
pz : 0.017150 p : 0.072513
px : 0.037477
py : 0.017885
16 H s : 0.906161 s : 0.906161
pz : 0.041348 p : 0.070908
px : 0.013376
py : 0.016184
17 H s : 0.909447 s : 0.909447
pz : 0.038993 p : 0.069817
px : 0.017143
py : 0.013681
18 H s : 0.903051 s : 0.903051
pz : 0.021630 p : 0.066510
px : 0.013345
py : 0.031534
19 H s : 0.908122 s : 0.908122
pz : 0.016221 p : 0.063893
px : 0.023680
py : 0.023992
20 H s : 0.910408 s : 0.910408
pz : 0.021662 p : 0.064869
px : 0.013078
py : 0.030128
21 H s : 0.898793 s : 0.898793
pz : 0.014432 p : 0.061530
px : 0.023230
py : 0.023868
22 H s : 0.893538 s : 0.893538
pz : 0.012094 p : 0.062742
px : 0.019808
py : 0.030840
23 H s : 0.907961 s : 0.907961
pz : 0.039910 p : 0.068785
px : 0.013414
py : 0.015461
*****************************
* 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 6.0323 6.0000 -0.0323 3.9625 3.9625 0.0000
1 C 5.9648 6.0000 0.0352 3.8581 3.8581 -0.0000
2 C 6.0485 6.0000 -0.0485 3.9346 3.9346 0.0000
3 C 5.9776 6.0000 0.0224 3.9230 3.9230 0.0000
4 C 6.0103 6.0000 -0.0103 4.0203 4.0203 -0.0000
5 C 6.0133 6.0000 -0.0133 3.9016 3.9016 -0.0000
6 C 6.0053 6.0000 -0.0053 4.0845 4.0845 0.0000
7 C 5.9849 6.0000 0.0151 4.1138 4.1138 0.0000
8 C 5.9570 6.0000 0.0430 4.0017 4.0017 0.0000
9 C 6.0923 6.0000 -0.0923 4.0594 4.0594 0.0000
10 H 1.0190 1.0000 -0.0190 0.9906 0.9906 -0.0000
11 H 0.9678 1.0000 0.0322 0.9796 0.9796 -0.0000
12 H 1.0149 1.0000 -0.0149 0.9933 0.9933 -0.0000
13 H 1.0275 1.0000 -0.0275 0.9985 0.9985 0.0000
14 H 1.0143 1.0000 -0.0143 0.9848 0.9848 0.0000
15 H 0.9823 1.0000 0.0177 0.9740 0.9740 -0.0000
16 H 0.9853 1.0000 0.0147 0.9832 0.9832 -0.0000
17 H 0.9945 1.0000 0.0055 0.9866 0.9866 0.0000
18 H 0.9699 1.0000 0.0301 0.9898 0.9898 0.0000
19 H 0.9839 1.0000 0.0161 0.9731 0.9731 0.0000
20 H 0.9959 1.0000 0.0041 0.9808 0.9808 0.0000
21 H 0.9793 1.0000 0.0207 0.9740 0.9740 0.0000
22 H 0.9684 1.0000 0.0316 0.9769 0.9769 0.0000
23 H 1.0109 1.0000 -0.0109 0.9801 0.9801 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 0.9860 B( 0-C , 9-C ) : 1.8829 B( 0-C , 10-H ) : 0.9667
B( 1-C , 2-C ) : 0.9782 B( 1-C , 6-C ) : 1.0292 B( 1-C , 11-H ) : 0.8650
B( 2-C , 3-C ) : 1.8283 B( 2-C , 5-C ) : 0.1174 B( 2-C , 12-H ) : 0.9584
B( 3-C , 4-C ) : 1.0928 B( 3-C , 13-H ) : 0.9500 B( 4-C , 5-C ) : 1.9021
B( 4-C , 14-H ) : 0.9698 B( 5-C , 15-H ) : 0.9389 B( 5-C , 16-H ) : 0.9421
B( 6-C , 7-C ) : 1.1152 B( 6-C , 17-H ) : 0.9321 B( 6-C , 18-H ) : 0.9278
B( 7-C , 8-C ) : 1.0846 B( 7-C , 19-H ) : 0.9262 B( 7-C , 20-H ) : 0.9178
B( 8-C , 9-C ) : 1.0906 B( 8-C , 21-H ) : 0.9113 B( 8-C , 22-H ) : 0.9047
B( 9-C , 23-H ) : 0.9584
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 3 sec
Total time .... 3.122 sec
Sum of individual times .... 2.935 sec ( 94.0%)
SCF preparation .... 0.459 sec ( 14.7%)
Fock matrix formation .... 2.215 sec ( 71.0%)
Startup .... 0.003 sec ( 0.1% of F)
Split-RI-J .... 0.801 sec ( 36.2% of F)
XC integration .... 1.499 sec ( 67.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.421 sec ( 28.1% of XC)
Density eval. .... 0.255 sec ( 17.0% of XC)
XC-Functional eval. .... 0.069 sec ( 4.6% of XC)
XC-Potential eval. .... 0.318 sec ( 21.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.025 sec ( 0.8%)
Total Energy calculation .... 0.012 sec ( 0.4%)
Population analysis .... 0.021 sec ( 0.7%)
Orbital Transformation .... 0.026 sec ( 0.8%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.098 sec ( 3.1%)
SOSCF solution .... 0.078 sec ( 2.5%)
Finished LeanSCF after 3.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.023727789
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.622364220530
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000000744 -0.000118428 0.000349576
2 C : -0.000015553 -0.000118829 -0.000105642
3 C : -0.000225178 -0.000079831 -0.000243193
4 C : -0.000366027 -0.000016013 0.000025413
5 C : -0.000337140 0.000047195 -0.000067642
6 C : -0.000336790 0.000069759 0.000101756
7 C : 0.000122511 0.000203179 -0.000285348
8 C : 0.000353283 0.000043870 -0.000239360
9 C : 0.000405502 -0.000034028 0.000106528
10 C : 0.000248939 -0.000071409 0.000422644
11 H : -0.000003965 -0.000041449 0.000148719
12 H : -0.000017536 -0.000068104 -0.000036086
13 H : -0.000063021 -0.000019643 -0.000091035
14 H : -0.000099105 0.000002995 0.000032420
15 H : -0.000077785 0.000012392 -0.000019441
16 H : -0.000057726 0.000013081 0.000008791
17 H : -0.000080096 0.000017308 0.000022930
18 H : 0.000027339 0.000064864 -0.000128761
19 H : 0.000043309 0.000093902 -0.000046770
20 H : 0.000098603 0.000047880 -0.000073170
21 H : 0.000105689 -0.000011008 -0.000090105
22 H : 0.000111628 0.000015576 0.000040670
23 H : 0.000119763 -0.000041676 0.000030147
24 H : 0.000042613 -0.000011581 0.000136958
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 ... 0.0012651552
RMS gradient ... 0.0001491000
MAX gradient ... 0.0004226440
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.013441279 0.007662256 -0.022771461
2 C : -0.001596761 -0.008320944 0.005270553
3 C : -0.015006432 0.018646456 0.034543942
4 C : 0.057287277 -0.012697687 -0.000301435
5 C : -0.038185406 0.006431010 -0.006647153
6 C : 0.007002079 -0.001469605 -0.005084109
7 C : -0.014578116 0.014251233 -0.006744341
8 C : 0.007975719 -0.013124926 0.036270901
9 C : -0.033069385 -0.000779298 -0.023080775
10 C : -0.008838818 0.003044662 -0.006792976
11 H : 0.014826688 0.002059912 -0.003866815
12 H : 0.008709826 0.002066889 0.005832987
13 H : -0.002611036 0.000803889 0.005597177
14 H : -0.000946958 -0.000100679 -0.025210061
15 H : 0.001447917 0.000038119 0.015490459
16 H : 0.020820692 -0.004065369 0.001175465
17 H : 0.003689993 -0.001191577 -0.015414341
18 H : -0.002012876 -0.013150833 0.014697861
19 H : 0.002118092 -0.004872355 0.008784466
20 H : 0.000186528 0.002690295 -0.000845029
21 H : -0.004208322 0.000203925 0.001403286
22 H : 0.006170825 0.006157364 -0.000615989
23 H : 0.004895667 -0.004366544 -0.002699565
24 H : -0.000635913 0.000083810 -0.008993045
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0002721939 -0.0003637826 -0.0000053904
Norm of the Cartesian gradient ... 0.1190342604
RMS gradient ... 0.0140283221
MAX gradient ... 0.0572872767
-------
TIMINGS
-------
Total SCF gradient time .... 1.226 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.057 sec ( 4.7%)
RI-J Coulomb gradient .... 0.232 sec ( 18.9%)
XC gradient .... 0.889 sec ( 72.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 115
Current Energy .... -388.622364221 Eh
Current gradient norm .... 0.119034260 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 .... 0.942513650
Lowest eigenvalues of augmented Hessian:
-0.031470068 0.013829475 0.015064385 0.017101664 0.022883864
Length of the computed step .... 0.354549402
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.012829
iter: 5 x= -0.034143 g= 4.864036 f(x)= 0.084302
iter: 10 x= -0.055041 g= 1.023503 f(x)= 0.000000
The output lambda is .... -0.055041 (11 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0279751442
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0842936312 RMS(Int)= 1.3079808124
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0111644833 0.0001000000 NO
MAX gradient 0.0636996244 0.0003000000 NO
RMS step 0.0279751442 0.0020000000 NO
MAX step 0.0788535579 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0417 Max(Angles) 2.80
Max(Dihed) 4.09 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) 1.4637 -0.033672 0.0351 1.4988
2. B(C 2,C 1) 1.4610 -0.031577 0.0312 1.4922
3. B(C 3,C 2) 1.3057 -0.063700 0.0372 1.3429
4. B(C 4,C 3) 1.4791 0.008227 -0.0086 1.4705
5. B(C 5,C 4) 1.3234 -0.037198 0.0231 1.3464
6. B(C 6,C 1) 1.5349 -0.025311 0.0314 1.5663
7. B(C 7,C 6) 1.5313 -0.006943 0.0077 1.5390
8. B(C 8,C 7) 1.4883 -0.040119 0.0417 1.5300
9. B(C 9,C 8) 1.4859 -0.014617 0.0154 1.5013
10. B(C 9,C 0) 1.3373 -0.019205 0.0133 1.3506
11. B(H 10,C 0) 1.0823 -0.012888 0.0160 1.0983
12. B(H 11,C 1) 1.1155 -0.000742 0.0010 1.1165
13. B(H 12,C 2) 1.0998 -0.004932 0.0065 1.1063
14. B(H 13,C 3) 1.0674 -0.025115 0.0298 1.0972
15. B(H 14,C 4) 1.0816 -0.015544 0.0193 1.1009
16. B(H 15,C 5) 1.0718 -0.020165 0.0242 1.0960
17. B(H 16,C 5) 1.0804 -0.014476 0.0179 1.0983
18. B(H 17,C 6) 1.0863 -0.014325 0.0180 1.1043
19. B(H 18,C 6) 1.1082 0.000775 -0.0010 1.1072
20. B(H 19,C 7) 1.1140 0.002236 -0.0031 1.1109
21. B(H 20,C 7) 1.1099 -0.001033 0.0014 1.1113
22. B(H 21,C 8) 1.1295 0.008009 -0.0116 1.1179
23. B(H 22,C 8) 1.1263 0.006326 -0.0090 1.1173
24. B(H 23,C 9) 1.0900 -0.008872 0.0113 1.1013
25. A(C 1,C 0,H 10) 126.34 0.011179 -1.89 124.45
26. A(C 1,C 0,C 9) 117.97 -0.004982 1.30 119.27
27. A(C 9,C 0,H 10) 115.69 -0.006198 0.59 116.28
28. A(C 0,C 1,H 11) 107.31 -0.000360 -0.39 106.92
29. A(C 0,C 1,C 2) 116.07 -0.002614 0.58 116.65
30. A(C 2,C 1,C 6) 107.03 -0.010120 2.18 109.21
31. A(C 6,C 1,H 11) 106.04 0.001598 -0.55 105.49
32. A(C 2,C 1,H 11) 114.21 0.008780 -2.40 111.82
33. A(C 0,C 1,C 6) 105.38 0.002511 0.76 106.14
34. A(C 3,C 2,H 12) 116.29 -0.000562 0.15 116.43
35. A(C 1,C 2,H 12) 116.84 0.007342 -1.00 115.85
36. A(C 1,C 2,C 3) 126.87 -0.006780 0.85 127.72
37. A(C 2,C 3,C 4) 122.82 -0.004140 0.52 123.34
38. A(C 4,C 3,H 13) 116.60 0.004450 -0.60 116.00
39. A(C 2,C 3,H 13) 120.58 -0.000310 0.08 120.66
40. A(C 5,C 4,H 14) 121.08 0.003819 -0.44 120.63
41. A(C 3,C 4,H 14) 117.05 0.005308 -0.70 116.35
42. A(C 3,C 4,C 5) 121.87 -0.009127 1.14 123.01
43. A(H 15,C 5,H 16) 121.87 0.008978 -1.37 120.50
44. A(C 4,C 5,H 16) 118.64 -0.004406 0.67 119.31
45. A(C 4,C 5,H 15) 119.49 -0.004572 0.69 120.19
46. A(C 1,C 6,C 7) 105.34 -0.008558 2.16 107.50
47. A(C 7,C 6,H 18) 111.43 -0.002594 -0.17 111.26
48. A(C 1,C 6,H 18) 106.75 0.002015 -0.10 106.65
49. A(C 7,C 6,H 17) 112.09 0.002710 -0.52 111.57
50. A(C 1,C 6,H 17) 104.99 -0.005785 2.12 107.11
51. A(H 17,C 6,H 18) 115.37 0.010079 -2.80 112.56
52. A(C 6,C 7,H 19) 110.51 -0.000816 -0.04 110.47
53. A(C 8,C 7,H 20) 110.98 0.000233 -0.05 110.93
54. A(C 6,C 7,H 20) 104.74 -0.002601 0.74 105.48
55. A(C 8,C 7,H 19) 111.63 0.000727 -0.17 111.46
56. A(C 6,C 7,C 8) 111.98 0.000293 0.27 112.26
57. A(H 19,C 7,H 20) 106.66 0.002050 -0.75 105.91
58. A(H 21,C 8,H 22) 102.43 -0.002081 0.07 102.50
59. A(C 7,C 8,C 9) 114.93 -0.000408 0.32 115.25
60. A(C 9,C 8,H 22) 111.24 0.004985 -1.00 110.23
61. A(C 7,C 8,H 22) 109.87 -0.001289 -0.03 109.84
62. A(C 9,C 8,H 21) 108.74 0.003192 -0.35 108.39
63. A(C 7,C 8,H 21) 108.87 -0.004759 1.00 109.87
64. A(C 0,C 9,C 8) 123.03 0.000126 0.41 123.44
65. A(C 8,C 9,H 23) 116.28 -0.001720 0.02 116.30
66. A(C 0,C 9,H 23) 120.69 0.001593 -0.43 120.26
67. D(C 6,C 1,C 0,H 10) 135.55 -0.007725 2.71 138.26
68. D(C 6,C 1,C 0,C 9) -44.48 -0.008247 3.40 -41.09
69. D(C 2,C 1,C 0,H 10) 17.34 0.004690 -0.89 16.45
70. D(H 11,C 1,C 0,C 9) 68.21 -0.005456 2.96 71.17
71. D(C 2,C 1,C 0,C 9) -162.69 0.004168 -0.20 -162.90
72. D(C 3,C 2,C 1,C 6) -119.99 0.001190 -0.54 -120.53
73. D(C 3,C 2,C 1,C 0) -2.69 -0.004369 2.32 -0.38
74. D(H 12,C 2,C 1,C 6) 60.00 0.002569 -1.27 58.74
75. D(C 3,C 2,C 1,H 11) 122.97 0.000870 0.07 123.04
76. D(H 12,C 2,C 1,C 0) 177.30 -0.002990 1.59 178.89
77. D(H 13,C 3,C 2,H 12) -179.99 -0.000254 0.15 -179.83
78. D(H 13,C 3,C 2,C 1) 0.01 0.001118 -0.57 -0.56
79. D(C 4,C 3,C 2,H 12) 0.01 0.000101 -0.08 -0.07
80. D(C 4,C 3,C 2,C 1) -180.00 0.001474 -0.80 -180.80
81. D(C 5,C 4,C 3,C 2) 180.00 -0.000018 -0.00 180.00
82. D(H 14,C 4,C 3,H 13) 179.99 0.000130 -0.09 179.90
83. D(H 14,C 4,C 3,C 2) 0.00 -0.000212 0.13 0.13
84. D(C 5,C 4,C 3,H 13) -0.01 0.000325 -0.22 -0.23
85. D(H 16,C 5,C 4,H 14) 180.00 0.000015 -0.02 179.98
86. D(H 16,C 5,C 4,C 3) 0.00 -0.000187 0.12 0.12
87. D(H 15,C 5,C 4,H 14) -0.00 -0.000084 0.04 0.04
88. D(H 15,C 5,C 4,C 3) 180.00 -0.000287 0.17 180.17
89. D(H 17,C 6,C 1,H 11) 76.34 0.003540 -2.39 73.96
90. D(H 17,C 6,C 1,C 2) -45.96 -0.002237 -0.44 -46.40
91. D(H 17,C 6,C 1,C 0) -170.07 0.004905 -2.73 -172.80
92. D(C 7,C 6,C 1,H 11) -42.16 0.007002 -3.75 -45.91
93. D(C 7,C 6,C 1,C 2) -164.46 0.001225 -1.80 -166.26
94. D(C 7,C 6,C 1,C 0) 71.43 0.008367 -4.09 67.34
95. D(C 8,C 7,C 6,H 18) 59.38 -0.005822 2.65 62.04
96. D(C 8,C 7,C 6,H 17) -169.62 0.008252 -1.84 -171.46
97. D(C 8,C 7,C 6,C 1) -55.99 -0.002100 1.63 -54.36
98. D(H 19,C 7,C 6,H 18) -65.74 -0.006372 2.71 -63.03
99. D(H 19,C 7,C 6,H 17) 65.25 0.007701 -1.79 63.47
100. D(H 19,C 7,C 6,C 1) 178.89 -0.002651 1.68 180.57
101. D(H 21,C 8,C 7,H 20) 134.39 0.002248 -0.70 133.69
102. D(H 21,C 8,C 7,H 19) 15.55 -0.000966 0.38 15.94
103. D(H 21,C 8,C 7,C 6) -108.95 -0.000666 0.36 -108.59
104. D(C 9,C 8,C 7,H 20) -103.39 0.002489 -0.16 -103.55
105. D(C 9,C 8,C 7,H 19) 137.78 -0.000726 0.93 138.70
106. D(C 9,C 8,C 7,C 6) 13.27 -0.000426 0.90 14.18
107. D(H 23,C 9,C 8,H 21) -40.49 -0.001554 -0.11 -40.61
108. D(H 23,C 9,C 8,C 7) -162.78 0.002493 -1.38 -164.17
109. D(C 0,C 9,C 8,H 22) -108.42 0.002143 -1.49 -109.91
110. D(C 0,C 9,C 8,H 21) 139.51 0.000240 -0.85 138.66
111. D(C 0,C 9,C 8,C 7) 17.21 0.004287 -2.12 15.09
112. D(H 23,C 9,C 0,H 10) -0.03 0.000049 -0.11 -0.14
113. D(H 23,C 9,C 0,C 1) 180.00 0.000510 -0.72 179.28
114. D(C 8,C 9,C 0,H 10) 179.97 -0.001821 0.66 180.63
115. D(C 8,C 9,C 0,C 1) -0.00 -0.001360 0.05 0.05
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.505 %)
Internal coordinates : 0.000 s ( 0.601 %)
B/P matrices and projection : 0.001 s (31.267 %)
Hessian update/contruction : 0.000 s ( 9.301 %)
Making the step : 0.002 s (44.581 %)
Converting the step to Cartesian: 0.000 s ( 2.692 %)
Storing new data : 0.000 s ( 0.697 %)
Checking convergence : 0.000 s ( 0.673 %)
Final printing : 0.000 s ( 9.661 %)
Total time : 0.004 s
Time for energy+gradient : 7.221 s
Time for complete geometry iter : 7.848 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.635114 -0.591614 1.121396
C 0.312090 -0.592756 -0.342232
C -1.107769 -0.322518 -0.713252
C -2.140962 -0.083554 0.110583
C -3.506069 0.189159 -0.363099
C -4.537329 0.427897 0.468993
C 1.230643 0.498123 -0.989737
C 2.683167 0.000620 -0.883528
C 3.070635 -0.354148 0.553458
C 1.922870 -0.480054 1.512968
H -0.112249 -0.666046 1.922774
H 0.670164 -1.567040 -0.753443
H -1.328504 -0.307411 -1.797177
H -1.999563 -0.079207 1.198657
H -3.654177 0.187871 -1.453988
H -5.537381 0.623202 0.065284
H -4.365089 0.423667 1.553733
H 0.915824 0.605163 -2.042821
H 1.080726 1.426426 -0.405290
H 3.381734 0.745516 -1.320920
H 2.739550 -0.892841 -1.541905
H 3.783612 0.407963 0.954247
H 3.684858 -1.287414 0.561127
H 2.178102 -0.465095 2.584170
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.200191 -1.117989 2.119130
1 C 6.0000 0 12.011 0.589764 -1.120146 -0.646724
2 C 6.0000 0 12.011 -2.093380 -0.609471 -1.347851
3 C 6.0000 0 12.011 -4.045831 -0.157894 0.208972
4 C 6.0000 0 12.011 -6.625510 0.357459 -0.686158
5 C 6.0000 0 12.011 -8.574309 0.808608 0.886269
6 C 6.0000 0 12.011 2.325579 0.941316 -1.870331
7 C 6.0000 0 12.011 5.070450 0.001172 -1.669627
8 C 6.0000 0 12.011 5.802659 -0.669242 1.045883
9 C 6.0000 0 12.011 3.633697 -0.907171 2.859095
10 H 1.0000 0 1.008 -0.212121 -1.258645 3.633516
11 H 1.0000 0 1.008 1.266427 -2.961276 -1.423801
12 H 1.0000 0 1.008 -2.510509 -0.580922 -3.396173
13 H 1.0000 0 1.008 -3.778627 -0.149679 2.265134
14 H 1.0000 0 1.008 -6.905393 0.355024 -2.747640
15 H 1.0000 0 1.008 -10.464134 1.177682 0.123369
16 H 1.0000 0 1.008 -8.248823 0.800615 2.936130
17 H 1.0000 0 1.008 1.730657 1.143592 -3.860372
18 H 1.0000 0 1.008 2.042276 2.695554 -0.765887
19 H 1.0000 0 1.008 6.390551 1.408820 -2.496178
20 H 1.0000 0 1.008 5.177000 -1.687224 -2.913777
21 H 1.0000 0 1.008 7.149990 0.770938 1.803265
22 H 1.0000 0 1.008 6.963373 -2.432861 1.060376
23 H 1.0000 0 1.008 4.116017 -0.878902 4.883373
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.498849738838 0.00000000 0.00000000
C 2 1 0 1.492207343127 116.59769773 0.00000000
C 3 2 1 1.342868039948 127.71823316 359.61215540
C 4 3 2 1.470463985052 123.34269240 179.20380721
C 5 4 3 1.346429164520 123.01459074 179.99755677
C 2 1 3 1.566211618714 106.06813032 121.82010402
C 7 2 1 1.539030048123 107.44766476 67.31607615
C 8 7 2 1.530006748474 112.25816458 305.66988484
C 1 2 3 1.350588806063 119.25289065 197.11545271
H 1 2 3 1.098316595405 124.45751087 16.45191611
H 2 1 3 1.116486338828 106.92975878 234.06653523
H 3 2 1 1.106275992672 115.84537259 178.89034005
H 4 3 2 1.097231807583 120.65871826 359.44034461
H 5 4 3 1.100898107811 116.35169305 0.12791893
H 6 5 4 1.096006428322 120.18714470 180.17281343
H 6 5 4 1.098337449535 119.31132431 0.11683202
H 7 2 1 1.104334662408 107.13079668 187.22000883
H 7 2 1 1.107158336929 106.63896287 307.94845203
H 8 7 2 1.110935255800 110.45962380 180.58443925
H 8 7 2 1.111265313634 105.47992867 66.58656477
H 9 8 7 1.117935700342 109.88612075 251.41018245
H 9 8 7 1.117280558821 109.83743226 139.37998381
H 10 1 2 1.101290495718 120.27188179 179.25742350
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.832415522304 0.00000000 0.00000000
C 2 1 0 2.819863213537 116.59769773 0.00000000
C 3 2 1 2.537652829497 127.71823316 359.61215540
C 4 3 2 2.778774221542 123.34269240 179.20380721
C 5 4 3 2.544382379667 123.01459074 179.99755677
C 2 1 3 2.959711027135 106.06813032 121.82010402
C 7 2 1 2.908345302827 107.44766476 67.31607615
C 8 7 2 2.891293737668 112.25816458 305.66988484
C 1 2 3 2.552242962998 119.25289065 197.11545271
H 1 2 3 2.075517573656 124.45751087 16.45191611
H 2 1 3 2.109853412650 106.92975878 234.06653523
H 3 2 1 2.090558654682 115.84537259 178.89034005
H 4 3 2 2.073467621759 120.65871826 359.44034461
H 5 4 3 2.080395925115 116.35169305 0.12791893
H 6 5 4 2.071151990545 120.18714470 180.17281343
H 6 5 4 2.075556982250 119.31132431 0.11683202
H 7 2 1 2.086890072148 107.13079668 187.22000883
H 7 2 1 2.092226043683 106.63896287 307.94845203
H 8 7 2 2.099363385979 110.45962380 180.58443925
H 8 7 2 2.099987104894 105.47992867 66.58656477
H 9 8 7 2.112592308980 109.88612075 251.41018245
H 9 8 7 2.111354270927 109.83743226 139.37998381
H 10 1 2 2.081137430797 120.27188179 179.25742350
************************************************************
* 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 ... 4588
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11488
la=0 lb=0: 1531 shell pairs
la=1 lb=0: 1725 shell pairs
la=1 lb=1: 513 shell pairs
la=2 lb=0: 496 shell pairs
la=2 lb=1: 279 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.49
MB left = 4086.51
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.213705660454 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.336e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104713
Total number of batches ... 1649
Average number of points per batch ... 63
Average number of grid points per atom ... 4363
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6139209860997994 0.00e+00 1.83e-03 2.34e-02 1.04e-02 0.700 0.2
2 -388.6150787288098059 -1.16e-03 1.55e-03 1.98e-02 7.07e-03 0.700 0.2
***Turning on AO-DIIS***
3 -388.6159112039713932 -8.32e-04 1.14e-03 1.41e-02 4.88e-03 0.700 0.2
4 -388.6164864905400123 -5.75e-04 2.74e-03 3.45e-02 3.45e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6178328042518046 -1.35e-03 1.14e-04 8.63e-04 7.61e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6178365409199955 -3.74e-06 7.89e-05 6.03e-04 9.47e-05 0.2
7 -388.6178362047713222 3.36e-07 4.48e-05 3.46e-04 1.29e-04 0.1
8 -388.6178372522055611 -1.05e-06 2.22e-05 2.59e-04 5.27e-05 0.1
9 -388.6178370916574636 1.61e-07 1.63e-05 1.95e-04 1.38e-04 0.1
10 -388.6178372829238583 -1.91e-07 6.41e-06 5.20e-05 9.62e-06 0.2
11 -388.6178372789074160 4.02e-09 4.32e-06 4.81e-05 2.66e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61783728645645 Eh -10574.82897 eV
Components:
Nuclear Repulsion : 486.21370566045408 Eh 13230.54756 eV
Electronic Energy : -874.83154294691053 Eh -23805.37653 eV
One Electron Energy: -1486.58179093063154 Eh -40451.94707 eV
Two Electron Energy: 611.75024798372101 Eh 16646.57054 eV
Virial components:
Potential Energy : -772.65838920677629 Eh -21025.10367 eV
Kinetic Energy : 384.04055192031990 Eh 10450.27470 eV
Virial Ratio : 2.01191875530656
DFT components:
N(Alpha) : 37.000004177183 electrons
N(Beta) : 37.000004177183 electrons
N(Total) : 74.000008354367 electrons
E(X) : -56.349111183311 Eh
E(C) : -2.429876565538 Eh
E(XC) : -58.778987748849 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.0164e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.8077e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.3219e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.6116e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.6571e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.4487e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023173640
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.641010926467
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000002173 -0.000131280 0.000357112
2 C : -0.000030072 -0.000118688 -0.000112217
3 C : -0.000222805 -0.000084703 -0.000238590
4 C : -0.000353306 -0.000009352 0.000025457
5 C : -0.000315564 0.000046867 -0.000061869
6 C : -0.000321812 0.000068811 0.000100194
7 C : 0.000118953 0.000204152 -0.000299580
8 C : 0.000349401 0.000051640 -0.000241182
9 C : 0.000401704 -0.000028027 0.000113886
10 C : 0.000236362 -0.000077232 0.000428844
11 H : -0.000003515 -0.000043051 0.000145945
12 H : -0.000024523 -0.000072262 -0.000041133
13 H : -0.000060390 -0.000020329 -0.000088913
14 H : -0.000094158 0.000006078 0.000034481
15 H : -0.000073501 0.000012154 -0.000019840
16 H : -0.000058133 0.000013249 0.000008533
17 H : -0.000075816 0.000016964 0.000024574
18 H : 0.000028125 0.000063904 -0.000126479
19 H : 0.000039934 0.000098973 -0.000054036
20 H : 0.000094290 0.000047185 -0.000071447
21 H : 0.000102531 -0.000010464 -0.000090300
22 H : 0.000109157 0.000017549 0.000043738
23 H : 0.000117024 -0.000040163 0.000031532
24 H : 0.000038291 -0.000011976 0.000131290
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 ... 0.0012543373
RMS gradient ... 0.0001478251
MAX gradient ... 0.0004288435
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.011759361 0.003368609 -0.011400028
2 C : -0.002238189 -0.013485891 -0.001202672
3 C : -0.002048810 0.007766731 0.007441258
4 C : 0.017732878 -0.004526330 0.001329853
5 C : -0.015164948 0.002808598 -0.005177531
6 C : 0.000615382 -0.000003345 0.003110845
7 C : -0.003250513 0.016704394 -0.004901351
8 C : 0.008894295 -0.003744886 0.013210973
9 C : -0.013014017 -0.002934178 -0.007562053
10 C : 0.000256241 0.001058456 0.000871500
11 H : 0.006322833 0.001632103 0.003265579
12 H : 0.006649637 0.001052244 0.004369607
13 H : -0.002140614 0.000640910 0.000836433
14 H : -0.000567675 -0.000007308 -0.004165023
15 H : 0.000902763 -0.000134878 0.002449929
16 H : 0.003856131 -0.000883082 -0.003020671
17 H : 0.003839951 -0.000894614 -0.002869404
18 H : -0.002847957 -0.006956919 0.002923088
19 H : 0.001541105 -0.004077690 0.005440445
20 H : -0.000318474 0.000609539 -0.001579809
21 H : -0.003119209 0.000759031 -0.000945889
22 H : 0.002641483 0.000822939 -0.000189001
23 H : 0.002399850 -0.000285410 -0.000785733
24 H : 0.000817216 0.000710975 -0.001450346
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000510928 -0.0003258093 0.0000663180
Norm of the Cartesian gradient ... 0.0485732722
RMS gradient ... 0.0057244150
MAX gradient ... 0.0177328778
-------
TIMINGS
-------
Total SCF gradient time .... 1.195 sec
Densities .... 0.006 sec ( 0.5%)
One electron gradient .... 0.071 sec ( 6.0%)
RI-J Coulomb gradient .... 0.228 sec ( 19.1%)
XC gradient .... 0.835 sec ( 69.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 115
Current Energy .... -388.641010926 Eh
Current gradient norm .... 0.048573272 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 .... 0.953993766
Lowest eigenvalues of augmented Hessian:
-0.007099490 0.013829383 0.015184499 0.017119384 0.022877925
Length of the computed step .... 0.314285534
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.012829
iter: 5 x= -0.005974 g= 10.611101 f(x)= 0.055998
iter: 10 x= -0.008978 g= 4.278130 f(x)= 0.000000
The output lambda is .... -0.008978 (10 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0279751442
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0736530163 RMS(Int)= 0.8265371658
Iter 5: RMS(Cart)= 0.0000000198 RMS(Int)= 0.0000000154
done
Storing new coordinates .... done
The predicted energy change is .... -0.003865223
Previously predicted energy change .... -0.016968501
Actually observed energy change .... -0.018646706
Ratio of predicted to observed change .... 1.098901176
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0186467059 0.0000050000 NO
RMS gradient 0.0032837759 0.0001000000 NO
MAX gradient 0.0143818554 0.0003000000 NO
RMS step 0.0279751442 0.0020000000 NO
MAX step 0.0930694783 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0175 Max(Angles) 2.93
Max(Dihed) 5.33 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.4988 -0.007945 0.0142 1.5130
2. B(C 2,C 1) 1.4922 -0.005809 0.0091 1.5013
3. B(C 3,C 2) 1.3429 -0.014382 0.0135 1.3563
4. B(C 4,C 3) 1.4705 0.007458 -0.0121 1.4583
5. B(C 5,C 4) 1.3464 -0.008393 0.0083 1.3548
6. B(C 6,C 1) 1.5662 -0.001748 0.0033 1.5695
7. B(C 7,C 6) 1.5390 0.000806 -0.0018 1.5372
8. B(C 8,C 7) 1.5300 -0.011386 0.0175 1.5475
9. B(C 9,C 8) 1.5013 -0.003522 0.0050 1.5063
10. B(C 9,C 0) 1.3506 -0.001043 0.0018 1.3524
11. B(H 10,C 0) 1.0983 -0.002031 0.0039 1.1022
12. B(H 11,C 1) 1.1165 -0.000395 0.0009 1.1173
13. B(H 12,C 2) 1.1063 -0.000384 0.0007 1.1070
14. B(H 13,C 3) 1.0972 -0.004202 0.0077 1.1050
15. B(H 14,C 4) 1.1009 -0.002552 0.0049 1.1058
16. B(H 15,C 5) 1.0960 -0.002565 0.0047 1.1008
17. B(H 16,C 5) 1.0983 -0.002225 0.0042 1.1026
18. B(H 17,C 6) 1.1043 -0.002649 0.0051 1.1095
19. B(H 18,C 6) 1.1072 -0.000756 0.0016 1.1088
20. B(H 19,C 7) 1.1109 0.000831 -0.0018 1.1091
21. B(H 20,C 7) 1.1113 -0.000207 0.0004 1.1117
22. B(H 21,C 8) 1.1179 0.002177 -0.0049 1.1131
23. B(H 22,C 8) 1.1173 0.001553 -0.0034 1.1139
24. B(H 23,C 9) 1.1013 -0.001213 0.0024 1.1036
25. A(C 1,C 0,H 10) 124.46 0.008548 -2.29 122.17
26. A(C 1,C 0,C 9) 119.25 -0.002739 1.35 120.60
27. A(C 9,C 0,H 10) 116.29 -0.005808 0.94 117.22
28. A(C 0,C 1,H 11) 106.93 -0.001405 0.30 107.23
29. A(C 0,C 1,C 2) 116.60 -0.000121 -0.14 116.46
30. A(C 2,C 1,C 6) 109.22 -0.004907 1.52 110.73
31. A(C 6,C 1,H 11) 105.51 0.000119 -0.14 105.37
32. A(C 2,C 1,H 11) 111.82 0.005327 -2.50 109.31
33. A(C 0,C 1,C 6) 106.07 0.000849 1.24 107.31
34. A(C 3,C 2,H 12) 116.43 -0.001914 0.43 116.87
35. A(C 1,C 2,H 12) 115.85 0.002992 -0.66 115.19
36. A(C 1,C 2,C 3) 127.72 -0.001073 0.22 127.94
37. A(C 2,C 3,C 4) 123.34 -0.001533 0.29 123.64
38. A(C 4,C 3,H 13) 116.00 0.000739 -0.15 115.85
39. A(C 2,C 3,H 13) 120.66 0.000794 -0.15 120.51
40. A(C 5,C 4,H 14) 120.63 0.003073 -0.59 120.04
41. A(C 3,C 4,H 14) 116.35 0.001868 -0.37 115.99
42. A(C 3,C 4,C 5) 123.01 -0.004941 0.96 123.98
43. A(H 15,C 5,H 16) 120.50 0.005944 -1.43 119.07
44. A(C 4,C 5,H 16) 119.31 -0.003060 0.74 120.05
45. A(C 4,C 5,H 15) 120.19 -0.002884 0.70 120.88
46. A(C 1,C 6,C 7) 107.45 -0.003758 1.99 109.44
47. A(C 7,C 6,H 18) 111.25 -0.002305 0.08 111.32
48. A(C 1,C 6,H 18) 106.64 0.000511 0.33 106.97
49. A(C 7,C 6,H 17) 111.48 0.001396 -0.64 110.84
50. A(C 1,C 6,H 17) 107.13 -0.003130 1.79 108.92
51. A(H 17,C 6,H 18) 112.55 0.006672 -2.93 109.62
52. A(C 6,C 7,H 19) 110.46 -0.000277 -0.30 110.16
53. A(C 8,C 7,H 20) 110.93 0.002525 -0.47 110.45
54. A(C 6,C 7,H 20) 105.48 -0.003218 1.34 106.82
55. A(C 8,C 7,H 19) 111.47 0.001134 -0.73 110.74
56. A(C 6,C 7,C 8) 112.26 -0.000133 0.50 112.75
57. A(H 19,C 7,H 20) 105.90 -0.000234 -0.25 105.65
58. A(H 21,C 8,H 22) 102.50 -0.002197 0.54 103.04
59. A(C 7,C 8,C 9) 115.22 0.001536 -0.13 115.09
60. A(C 9,C 8,H 22) 110.23 0.002718 -0.89 109.35
61. A(C 7,C 8,H 22) 109.84 -0.000563 -0.21 109.62
62. A(C 9,C 8,H 21) 108.40 0.000652 0.04 108.44
63. A(C 7,C 8,H 21) 109.89 -0.002605 0.76 110.65
64. A(C 0,C 9,C 8) 123.41 -0.000387 0.52 123.93
65. A(C 8,C 9,H 23) 116.32 -0.001059 0.01 116.32
66. A(C 0,C 9,H 23) 120.27 0.001455 -0.53 119.74
67. D(C 6,C 1,C 0,H 10) 138.27 -0.003804 3.72 142.00
68. D(C 6,C 1,C 0,C 9) -41.06 -0.003875 4.36 -36.70
69. D(C 2,C 1,C 0,H 10) 16.45 0.001970 0.99 17.44
70. D(H 11,C 1,C 0,C 9) 71.18 -0.003973 4.89 76.07
71. D(C 2,C 1,C 0,C 9) -162.88 0.001899 1.63 -161.26
72. D(C 3,C 2,C 1,C 6) -120.54 0.000480 0.10 -120.44
73. D(C 3,C 2,C 1,C 0) -0.39 -0.002322 2.71 2.33
74. D(H 12,C 2,C 1,C 6) 58.74 0.001043 -0.40 58.34
75. D(C 3,C 2,C 1,H 11) 123.06 0.000245 0.73 123.79
76. D(H 12,C 2,C 1,C 0) 178.89 -0.001759 2.22 181.11
77. D(H 13,C 3,C 2,H 12) -179.83 -0.000231 0.23 -179.60
78. D(H 13,C 3,C 2,C 1) -0.56 0.000365 -0.26 -0.82
79. D(C 4,C 3,C 2,H 12) -0.07 -0.000138 0.17 0.10
80. D(C 4,C 3,C 2,C 1) 179.20 0.000458 -0.33 178.88
81. D(C 5,C 4,C 3,C 2) 180.00 -0.000019 0.03 180.03
82. D(H 14,C 4,C 3,H 13) 179.90 0.000059 -0.08 179.82
83. D(H 14,C 4,C 3,C 2) 0.13 -0.000031 -0.02 0.11
84. D(C 5,C 4,C 3,H 13) -0.23 0.000070 -0.03 -0.26
85. D(H 16,C 5,C 4,H 14) 179.98 -0.000008 0.03 180.01
86. D(H 16,C 5,C 4,C 3) 0.12 -0.000018 -0.02 0.09
87. D(H 15,C 5,C 4,H 14) 0.04 0.000000 -0.01 0.03
88. D(H 15,C 5,C 4,C 3) -179.83 -0.000009 -0.06 -179.88
89. D(H 17,C 6,C 1,H 11) 73.99 0.003007 -4.27 69.72
90. D(H 17,C 6,C 1,C 2) -46.35 -0.000779 -2.05 -48.40
91. D(H 17,C 6,C 1,C 0) -172.78 0.001840 -3.46 -176.24
92. D(C 7,C 6,C 1,H 11) -45.91 0.005069 -5.33 -51.25
93. D(C 7,C 6,C 1,C 2) -166.26 0.001282 -3.12 -169.37
94. D(C 7,C 6,C 1,C 0) 67.32 0.003901 -4.52 62.80
95. D(C 8,C 7,C 6,H 18) 62.05 -0.003158 2.27 64.31
96. D(C 8,C 7,C 6,H 17) -171.43 0.004973 -2.24 -173.66
97. D(C 8,C 7,C 6,C 1) -54.33 -0.000303 0.71 -53.62
98. D(H 19,C 7,C 6,H 18) -63.04 -0.004335 3.08 -59.96
99. D(H 19,C 7,C 6,H 17) 63.49 0.003796 -1.42 62.07
100. D(H 19,C 7,C 6,C 1) -179.42 -0.001480 1.52 -177.89
101. D(H 21,C 8,C 7,H 20) 133.68 0.001429 0.10 133.78
102. D(H 21,C 8,C 7,H 19) 15.94 -0.000632 1.20 17.14
103. D(H 21,C 8,C 7,C 6) -108.59 -0.001035 1.78 -106.81
104. D(C 9,C 8,C 7,H 20) -103.54 0.001354 0.66 -102.88
105. D(C 9,C 8,C 7,H 19) 138.72 -0.000707 1.76 140.48
106. D(C 9,C 8,C 7,C 6) 14.19 -0.001110 2.34 16.53
107. D(H 23,C 9,C 8,H 21) -40.61 0.000216 -2.05 -42.66
108. D(H 23,C 9,C 8,C 7) -164.18 0.002036 -2.99 -167.16
109. D(C 0,C 9,C 8,H 22) -109.91 0.000103 -1.89 -111.80
110. D(C 0,C 9,C 8,H 21) 138.64 0.000984 -2.10 136.55
111. D(C 0,C 9,C 8,C 7) 15.08 0.002803 -3.03 12.04
112. D(H 23,C 9,C 0,H 10) -0.13 0.000451 -0.09 -0.22
113. D(H 23,C 9,C 0,C 1) 179.26 0.000609 -0.67 178.59
114. D(C 8,C 9,C 0,H 10) -179.36 -0.000327 -0.05 -179.40
115. D(C 8,C 9,C 0,C 1) 0.03 -0.000169 -0.62 -0.59
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.385 %)
Internal coordinates : 0.000 s ( 0.641 %)
B/P matrices and projection : 0.001 s (30.300 %)
Hessian update/contruction : 0.000 s ( 6.998 %)
Making the step : 0.002 s (47.629 %)
Converting the step to Cartesian: 0.000 s ( 2.948 %)
Storing new data : 0.000 s ( 0.641 %)
Checking convergence : 0.000 s ( 0.795 %)
Final printing : 0.000 s ( 9.664 %)
Total time : 0.004 s
Time for energy+gradient : 6.125 s
Time for complete geometry iter : 6.740 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.641636 -0.645002 1.098668
C 0.307301 -0.602686 -0.376407
C -1.126775 -0.331000 -0.727695
C -2.158035 -0.076294 0.115683
C -3.518359 0.199401 -0.331787
C -4.553209 0.455144 0.504327
C 1.253854 0.462137 -1.033980
C 2.714134 0.006577 -0.879337
C 3.089783 -0.310916 0.588075
C 1.919910 -0.503385 1.517105
H -0.132564 -0.768832 1.873349
H 0.614996 -1.583613 -0.814092
H -1.352930 -0.322525 -1.811327
H -1.998494 -0.063270 1.208984
H -3.679840 0.189966 -1.425667
H -5.561523 0.655120 0.110663
H -4.392347 0.464716 1.595056
H 0.988281 0.568646 -2.105928
H 1.073856 1.422167 -0.509210
H 3.398730 0.768318 -1.305119
H 2.838643 -0.896331 -1.515829
H 3.745842 0.484813 1.006811
H 3.739513 -1.215059 0.620678
H 2.147596 -0.512185 2.596975
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.212516 -1.218877 2.076181
1 C 6.0000 0 12.011 0.580715 -1.138912 -0.711306
2 C 6.0000 0 12.011 -2.129296 -0.625500 -1.375144
3 C 6.0000 0 12.011 -4.078096 -0.144175 0.218610
4 C 6.0000 0 12.011 -6.648736 0.376814 -0.626986
5 C 6.0000 0 12.011 -8.604317 0.860098 0.953039
6 C 6.0000 0 12.011 2.369440 0.873313 -1.953938
7 C 6.0000 0 12.011 5.128969 0.012429 -1.661706
8 C 6.0000 0 12.011 5.838843 -0.587547 1.111300
9 C 6.0000 0 12.011 3.628105 -0.951259 2.866913
10 H 1.0000 0 1.008 -0.250509 -1.452883 3.540116
11 H 1.0000 0 1.008 1.162173 -2.992595 -1.538410
12 H 1.0000 0 1.008 -2.556667 -0.609483 -3.422912
13 H 1.0000 0 1.008 -3.776606 -0.119563 2.284649
14 H 1.0000 0 1.008 -6.953889 0.358983 -2.694121
15 H 1.0000 0 1.008 -10.509756 1.237998 0.209123
16 H 1.0000 0 1.008 -8.300333 0.878186 3.014219
17 H 1.0000 0 1.008 1.867580 1.074584 -3.979627
18 H 1.0000 0 1.008 2.029293 2.687506 -0.962267
19 H 1.0000 0 1.008 6.422669 1.451911 -2.466317
20 H 1.0000 0 1.008 5.364257 -1.693820 -2.864501
21 H 1.0000 0 1.008 7.078616 0.916165 1.902597
22 H 1.0000 0 1.008 7.066656 -2.296128 1.172912
23 H 1.0000 0 1.008 4.058368 -0.967889 4.907571
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.513081560602 0.00000000 0.00000000
C 2 1 0 1.501263114832 116.37552037 0.00000000
C 3 2 1 1.356340484538 127.93618323 2.25079978
C 4 3 2 1.458327570828 123.63758812 178.88379017
C 5 4 3 1.354770398714 123.97570442 180.02713671
C 2 1 3 1.569144125736 107.11107382 124.58876637
C 7 2 1 1.537487138560 109.25151532 62.74405407
C 8 7 2 1.547646815672 112.74846236 306.47976484
C 1 2 3 1.352453806161 120.49976265 198.78334165
H 1 2 3 1.102202390729 122.21710253 17.46415735
H 2 1 3 1.117345641882 107.24618813 237.32053024
H 3 2 1 1.107011932504 115.18792236 181.05865802
H 4 3 2 1.104957132203 120.50922933 359.18575835
H 5 4 3 1.105775483731 115.98549021 0.10939688
H 6 5 4 1.100754275423 120.88301023 180.11578704
H 6 5 4 1.102568968202 120.04827432 0.09304353
H 7 2 1 1.109480139730 109.00434224 183.78934219
H 7 2 1 1.108800967662 106.93534001 302.18567398
H 8 7 2 1.109149447697 110.12845398 182.16578441
H 8 7 2 1.111695788409 106.82451202 67.96082018
H 9 8 7 1.113076763952 110.67703622 253.20625742
H 9 8 7 1.113860892643 109.62469439 140.22520498
H 10 1 2 1.103647029205 119.79368902 178.55506353
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.859309767823 0.00000000 0.00000000
C 2 1 0 2.836976141990 116.37552037 0.00000000
C 3 2 1 2.563112060127 127.93618323 2.25079978
C 4 3 2 2.755839722412 123.63758812 178.88379017
C 5 4 3 2.560145027912 123.97570442 180.02713671
C 2 1 3 2.965252662293 107.11107382 124.58876637
C 7 2 1 2.905429626304 109.25151532 62.74405407
C 8 7 2 2.924628633656 112.74846236 306.47976484
C 1 2 3 2.555767302424 120.49976265 198.78334165
H 1 2 3 2.082860662632 122.21710253 17.46415735
H 2 1 3 2.111477260088 107.24618813 237.32053024
H 3 2 1 2.091949379416 115.18792236 181.05865802
H 4 3 2 2.088066369586 120.50922933 359.18575835
H 5 4 3 2.089612829856 115.98549021 0.10939688
H 6 5 4 2.080124121292 120.88301023 180.11578704
H 6 5 4 2.083553393661 120.04827432 0.09304353
H 7 2 1 2.096613615114 109.00434224 183.78934219
H 7 2 1 2.095330165908 106.93534001 302.18567398
H 8 7 2 2.095988697736 110.12845398 182.16578441
H 8 7 2 2.100800584326 106.82451202 67.96082018
H 9 8 7 2.103410249900 110.67703622 253.20625742
H 9 8 7 2.104892038380 109.62469439 140.22520498
H 10 1 2 2.085590633714 119.79368902 178.55506353
************************************************************
* 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 ... 4581
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11441
la=0 lb=0: 1529 shell pairs
la=1 lb=0: 1724 shell pairs
la=1 lb=1: 509 shell pairs
la=2 lb=0: 496 shell pairs
la=2 lb=1: 279 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.47
MB left = 4086.53
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= 483.289786117022 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.778e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104760
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4365
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6186534160630117 0.00e+00 9.58e-04 7.35e-03 1.74e-02 0.700 0.2
2 -388.6198436485263983 -1.19e-03 8.51e-04 6.25e-03 1.35e-02 0.700 0.2
***Turning on AO-DIIS***
3 -388.6207545906845553 -9.11e-04 6.48e-04 4.33e-03 9.80e-03 0.700 0.2
4 -388.6213992418367980 -6.45e-04 1.58e-03 1.08e-02 6.97e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6229118319034797 -1.51e-03 5.79e-05 3.98e-04 1.99e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6229129656484247 -1.13e-06 5.30e-05 3.48e-04 1.21e-04 0.2
7 -388.6229130185180338 -5.29e-08 3.02e-05 2.46e-04 1.05e-04 0.1
8 -388.6229132281232523 -2.10e-07 2.86e-05 3.03e-04 9.26e-05 0.1
9 -388.6229131581278580 7.00e-08 1.83e-05 1.56e-04 7.90e-05 0.2
10 -388.6229133333941945 -1.75e-07 8.52e-06 8.98e-05 1.55e-05 0.2
11 -388.6229133246068841 8.79e-09 4.94e-06 7.38e-05 2.75e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62291333786607 Eh -10574.96709 eV
Components:
Nuclear Repulsion : 483.28978611702166 Eh 13150.98366 eV
Electronic Energy : -871.91269945488773 Eh -23725.95076 eV
One Electron Energy: -1480.77442039015386 Eh -40293.92048 eV
Two Electron Energy: 608.86172093526613 Eh 16567.96973 eV
Virial components:
Potential Energy : -772.48878356017781 Eh -21020.48846 eV
Kinetic Energy : 383.86587022231180 Eh 10445.52137 eV
Virial Ratio : 2.01239246175441
DFT components:
N(Alpha) : 36.999993709129 electrons
N(Beta) : 36.999993709129 electrons
N(Total) : 73.999987418257 electrons
E(X) : -56.310237316890 Eh
E(C) : -2.426192709273 Eh
E(XC) : -58.736430026163 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -8.7873e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.3822e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.9435e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.9935e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.7450e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.3165e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022969065
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.645882402904
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000004950 -0.000149836 0.000354002
2 C : -0.000038315 -0.000122338 -0.000121137
3 C : -0.000221121 -0.000087255 -0.000237737
4 C : -0.000346831 -0.000002847 0.000026792
5 C : -0.000310952 0.000049645 -0.000057031
6 C : -0.000316759 0.000071521 0.000102330
7 C : 0.000119850 0.000199366 -0.000312603
8 C : 0.000352179 0.000058409 -0.000236631
9 C : 0.000401849 -0.000014492 0.000124975
10 C : 0.000233201 -0.000082155 0.000435437
11 H : -0.000003078 -0.000049253 0.000140581
12 H : -0.000028668 -0.000076242 -0.000047179
13 H : -0.000059431 -0.000020391 -0.000088323
14 H : -0.000093087 0.000009054 0.000034987
15 H : -0.000072050 0.000012492 -0.000018603
16 H : -0.000058135 0.000013737 0.000009171
17 H : -0.000074042 0.000017591 0.000025958
18 H : 0.000030080 0.000060776 -0.000127086
19 H : 0.000038822 0.000102124 -0.000060557
20 H : 0.000092419 0.000047451 -0.000069220
21 H : 0.000102429 -0.000010472 -0.000088057
22 H : 0.000106457 0.000021741 0.000047148
23 H : 0.000114491 -0.000035594 0.000033930
24 H : 0.000035645 -0.000013031 0.000128853
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 ... 0.0012574076
RMS gradient ... 0.0001481869
MAX gradient ... 0.0004354366
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.007765317 0.000517446 -0.004236509
2 C : -0.003507473 -0.009150732 -0.002896646
3 C : 0.001865264 0.001798197 -0.000795436
4 C : 0.001613438 -0.001134875 0.000907368
5 C : -0.002453503 0.000664050 -0.002649030
6 C : -0.002546209 0.000720044 0.004260363
7 C : 0.001053907 0.010860362 -0.003784912
8 C : 0.005535050 0.000066010 0.002998325
9 C : -0.003547816 -0.002085248 -0.001174990
10 C : 0.001781990 -0.000101262 0.002962711
11 H : 0.002690592 0.001644276 0.003657370
12 H : 0.004029484 0.000794682 0.002597692
13 H : -0.001117736 0.000466147 0.000021711
14 H : -0.000730642 0.000029915 0.000733054
15 H : 0.000956721 -0.000225396 -0.000418443
16 H : 0.000241926 -0.000200726 -0.002300779
17 H : 0.002367521 -0.000491666 -0.000063147
18 H : -0.001288251 -0.002688035 0.000031775
19 H : 0.000408568 -0.002229522 0.002754742
20 H : -0.000616983 -0.000266732 -0.001017872
21 H : -0.001306677 0.000624736 -0.001378462
22 H : 0.001100217 -0.001325062 -0.000063009
23 H : 0.000607460 0.000712973 -0.000197256
24 H : 0.000628469 0.001000418 0.000051378
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0002123278 -0.0002462914 -0.0000752791
Norm of the Cartesian gradient ... 0.0230471553
RMS gradient ... 0.0027161333
MAX gradient ... 0.0108603618
-------
TIMINGS
-------
Total SCF gradient time .... 1.125 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.052 sec ( 4.6%)
RI-J Coulomb gradient .... 0.241 sec ( 21.4%)
XC gradient .... 0.792 sec ( 70.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 115
Current Energy .... -388.645882403 Eh
Current gradient norm .... 0.023047155 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 .... 0.937477895
Lowest eigenvalues of augmented Hessian:
-0.003433325 0.013829449 0.014703819 0.016981336 0.020672649
Length of the computed step .... 0.371256562
The final length of the internal step .... 0.371256562
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0346198529
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0910884413 RMS(Int)= 1.0106466929
Iter 5: RMS(Cart)= 0.0000001235 RMS(Int)= 0.0000000827
done
Storing new coordinates .... done
The predicted energy change is .... -0.001953273
Previously predicted energy change .... -0.003865223
Actually observed energy change .... -0.004871476
Ratio of predicted to observed change .... 1.260335288
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0048714764 0.0000050000 NO
RMS gradient 0.0013947934 0.0001000000 NO
MAX gradient 0.0054736050 0.0003000000 NO
RMS step 0.0346198529 0.0020000000 NO
MAX step 0.1063773656 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0092 Max(Angles) 2.59
Max(Dihed) 6.09 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) 1.5131 0.000961 0.0048 1.5179
2. B(C 2,C 1) 1.5013 0.000173 0.0033 1.5045
3. B(C 3,C 2) 1.3563 0.000598 0.0046 1.3609
4. B(C 4,C 3) 1.4583 0.001781 -0.0068 1.4515
5. B(C 5,C 4) 1.3548 0.001130 0.0020 1.3567
6. B(C 6,C 1) 1.5691 0.004936 -0.0092 1.5599
7. B(C 7,C 6) 1.5375 0.001969 -0.0047 1.5328
8. B(C 8,C 7) 1.5476 -0.000762 0.0062 1.5538
9. B(C 9,C 8) 1.5062 0.000344 0.0003 1.5065
10. B(C 9,C 0) 1.3525 0.002943 -0.0019 1.3506
11. B(H 10,C 0) 1.1022 0.000496 0.0004 1.1027
12. B(H 11,C 1) 1.1173 -0.000605 0.0018 1.1192
13. B(H 12,C 2) 1.1070 0.000209 -0.0001 1.1069
14. B(H 13,C 3) 1.1050 0.000622 0.0017 1.1067
15. B(H 14,C 4) 1.1058 0.000274 0.0013 1.1071
16. B(H 15,C 5) 1.1008 0.000564 0.0009 1.1016
17. B(H 16,C 5) 1.1026 0.000281 0.0011 1.1037
18. B(H 17,C 6) 1.1095 0.000022 0.0019 1.1114
19. B(H 18,C 6) 1.1088 -0.000696 0.0021 1.1109
20. B(H 19,C 7) 1.1091 -0.000174 -0.0001 1.1090
21. B(H 20,C 7) 1.1117 0.000138 -0.0002 1.1115
22. B(H 21,C 8) 1.1131 -0.000321 -0.0008 1.1123
23. B(H 22,C 8) 1.1139 -0.000232 -0.0006 1.1133
24. B(H 23,C 9) 1.1036 0.000172 0.0006 1.1043
25. A(C 1,C 0,H 10) 122.22 0.005474 -2.39 119.82
26. A(C 1,C 0,C 9) 120.50 -0.001451 1.36 121.86
27. A(C 9,C 0,H 10) 117.27 -0.004025 1.03 118.30
28. A(C 0,C 1,H 11) 107.25 -0.000890 0.48 107.73
29. A(C 0,C 1,C 2) 116.38 -0.000162 -0.29 116.09
30. A(C 2,C 1,C 6) 110.82 -0.001310 0.79 111.61
31. A(C 6,C 1,H 11) 105.40 -0.000490 0.15 105.54
32. A(C 2,C 1,H 11) 109.29 0.002700 -2.33 106.96
33. A(C 0,C 1,C 6) 107.11 0.000079 1.37 108.48
34. A(C 3,C 2,H 12) 116.87 -0.001190 0.42 117.29
35. A(C 1,C 2,H 12) 115.19 0.001247 -0.53 114.66
36. A(C 1,C 2,C 3) 127.94 -0.000054 0.11 128.04
37. A(C 2,C 3,C 4) 123.64 -0.000347 0.17 123.80
38. A(C 4,C 3,H 13) 115.85 -0.000677 0.12 115.97
39. A(C 2,C 3,H 13) 120.51 0.001024 -0.29 120.22
40. A(C 5,C 4,H 14) 120.04 0.002134 -0.68 119.36
41. A(C 3,C 4,H 14) 115.99 -0.000022 -0.09 115.90
42. A(C 3,C 4,C 5) 123.98 -0.002113 0.76 124.74
43. A(H 15,C 5,H 16) 119.07 0.003229 -1.33 117.74
44. A(C 4,C 5,H 16) 120.05 -0.001778 0.71 120.76
45. A(C 4,C 5,H 15) 120.88 -0.001451 0.62 121.50
46. A(C 1,C 6,C 7) 109.25 -0.001441 1.75 111.00
47. A(C 7,C 6,H 18) 111.29 -0.000827 -0.03 111.26
48. A(C 1,C 6,H 18) 106.94 -0.000265 0.52 107.45
49. A(C 7,C 6,H 17) 110.67 0.000270 -0.62 110.05
50. A(C 1,C 6,H 17) 109.00 -0.000958 1.26 110.26
51. A(H 17,C 6,H 18) 109.59 0.003169 -2.59 107.00
52. A(C 6,C 7,H 19) 110.13 -0.000061 -0.38 109.75
53. A(C 8,C 7,H 20) 110.43 0.002286 -0.61 109.82
54. A(C 6,C 7,H 20) 106.82 -0.002085 1.38 108.21
55. A(C 8,C 7,H 19) 110.80 0.000817 -0.83 109.97
56. A(C 6,C 7,C 8) 112.75 -0.000269 0.47 113.22
57. A(H 19,C 7,H 20) 105.60 -0.000803 0.04 105.64
58. A(H 21,C 8,H 22) 103.03 -0.001265 0.58 103.61
59. A(C 7,C 8,C 9) 114.99 0.001507 -0.33 114.66
60. A(C 9,C 8,H 22) 109.35 0.001052 -0.68 108.66
61. A(C 7,C 8,H 22) 109.62 -0.000181 -0.22 109.40
62. A(C 9,C 8,H 21) 108.49 -0.000267 0.22 108.71
63. A(C 7,C 8,H 21) 110.68 -0.001132 0.53 111.21
64. A(C 0,C 9,C 8) 123.82 -0.000193 0.51 124.33
65. A(C 8,C 9,H 23) 116.38 -0.000680 0.02 116.39
66. A(C 0,C 9,H 23) 119.79 0.000875 -0.53 119.27
67. D(C 6,C 1,C 0,H 10) 142.05 -0.001935 5.43 147.48
68. D(C 6,C 1,C 0,C 9) -36.63 -0.001746 5.10 -31.53
69. D(C 2,C 1,C 0,H 10) 17.46 -0.000147 3.52 20.99
70. D(H 11,C 1,C 0,C 9) 76.10 -0.002683 6.09 82.20
71. D(C 2,C 1,C 0,C 9) -161.22 0.000042 3.19 -158.03
72. D(C 3,C 2,C 1,C 6) -120.42 -0.000018 1.05 -119.37
73. D(C 3,C 2,C 1,C 0) 2.25 -0.001127 3.32 5.57
74. D(H 12,C 2,C 1,C 6) 58.38 0.000117 0.77 59.15
75. D(C 3,C 2,C 1,H 11) 123.86 -0.000270 1.79 125.65
76. D(H 12,C 2,C 1,C 0) -178.94 -0.000992 3.03 -175.91
77. D(H 13,C 3,C 2,H 12) -179.60 -0.000219 0.37 -179.23
78. D(H 13,C 3,C 2,C 1) -0.81 -0.000057 0.08 -0.74
79. D(C 4,C 3,C 2,H 12) 0.09 -0.000225 0.39 0.48
80. D(C 4,C 3,C 2,C 1) 178.88 -0.000063 0.09 178.98
81. D(C 5,C 4,C 3,C 2) -179.97 -0.000022 0.08 -179.90
82. D(H 14,C 4,C 3,H 13) 179.82 0.000019 -0.04 179.78
83. D(H 14,C 4,C 3,C 2) 0.11 0.000020 -0.05 0.06
84. D(C 5,C 4,C 3,H 13) -0.26 -0.000023 0.09 -0.17
85. D(H 16,C 5,C 4,H 14) -179.99 -0.000004 0.03 -179.96
86. D(H 16,C 5,C 4,C 3) 0.09 0.000041 -0.10 -0.01
87. D(H 15,C 5,C 4,H 14) 0.03 0.000027 -0.03 -0.00
88. D(H 15,C 5,C 4,C 3) -179.88 0.000072 -0.17 -180.05
89. D(H 17,C 6,C 1,H 11) 69.80 0.001847 -5.05 64.76
90. D(H 17,C 6,C 1,C 2) -48.31 -0.000401 -2.77 -51.08
91. D(H 17,C 6,C 1,C 0) -176.21 0.000646 -3.85 -180.06
92. D(C 7,C 6,C 1,H 11) -51.24 0.002988 -6.00 -57.24
93. D(C 7,C 6,C 1,C 2) -169.35 0.000740 -3.73 -173.08
94. D(C 7,C 6,C 1,C 0) 62.74 0.001787 -4.80 57.94
95. D(C 8,C 7,C 6,H 18) 64.34 -0.001460 1.50 65.84
96. D(C 8,C 7,C 6,H 17) -173.55 0.002200 -2.39 -175.93
97. D(C 8,C 7,C 6,C 1) -53.52 0.000264 -0.15 -53.67
98. D(H 19,C 7,C 6,H 18) -59.98 -0.002285 2.53 -57.45
99. D(H 19,C 7,C 6,H 17) 62.14 0.001375 -1.36 60.78
100. D(H 19,C 7,C 6,C 1) -177.83 -0.000560 0.88 -176.96
101. D(H 21,C 8,C 7,H 20) 133.79 0.000377 1.71 135.50
102. D(H 21,C 8,C 7,H 19) 17.15 -0.000529 2.57 19.72
103. D(H 21,C 8,C 7,C 6) -106.79 -0.000872 3.35 -103.44
104. D(C 9,C 8,C 7,H 20) -102.85 0.000250 2.19 -100.65
105. D(C 9,C 8,C 7,H 19) 140.51 -0.000656 3.05 143.56
106. D(C 9,C 8,C 7,C 6) 16.57 -0.000998 3.83 20.40
107. D(H 23,C 9,C 8,H 21) -42.65 0.000924 -4.24 -46.90
108. D(H 23,C 9,C 8,C 7) -167.17 0.001537 -4.89 -172.06
109. D(C 0,C 9,C 8,H 22) -111.79 0.000023 -3.05 -114.84
110. D(C 0,C 9,C 8,H 21) 136.53 0.001116 -3.51 133.02
111. D(C 0,C 9,C 8,C 7) 12.02 0.001728 -4.16 7.86
112. D(H 23,C 9,C 0,H 10) -0.19 0.000388 -0.30 -0.49
113. D(H 23,C 9,C 0,C 1) 178.56 0.000329 -0.05 178.51
114. D(C 8,C 9,C 0,H 10) -179.35 0.000202 -1.06 -180.41
115. D(C 8,C 9,C 0,C 1) -0.61 0.000143 -0.81 -1.42
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.641 %)
Internal coordinates : 0.000 s ( 0.769 %)
B/P matrices and projection : 0.001 s (39.186 %)
Hessian update/contruction : 0.000 s ( 9.292 %)
Making the step : 0.001 s (31.432 %)
Converting the step to Cartesian: 0.000 s ( 3.813 %)
Storing new data : 0.000 s ( 0.801 %)
Checking convergence : 0.000 s ( 1.089 %)
Final printing : 0.000 s (12.977 %)
Total time : 0.003 s
Time for energy+gradient : 6.484 s
Time for complete geometry iter : 7.015 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.646998 -0.721562 1.063766
C 0.304890 -0.626425 -0.411956
C -1.136095 -0.344695 -0.740290
C -2.152820 -0.064004 0.119668
C -3.513269 0.215590 -0.302078
C -4.540212 0.499424 0.537915
C 1.261054 0.415941 -1.068585
C 2.726242 0.013460 -0.865095
C 3.087921 -0.243784 0.624216
C 1.906385 -0.532193 1.513463
H -0.146277 -0.933460 1.799738
H 0.560882 -1.607743 -0.885255
H -1.372711 -0.349214 -1.821619
H -1.967662 -0.034075 1.210364
H -3.696249 0.189032 -1.393637
H -5.554041 0.704609 0.158908
H -4.383607 0.532611 1.629918
H 1.041183 0.513028 -2.153690
H 1.046718 1.402427 -0.604824
H 3.391090 0.793599 -1.288555
H 2.921781 -0.902412 -1.463751
H 3.659774 0.608331 1.053337
H 3.800277 -1.096806 0.690158
H 2.107749 -0.585770 2.597884
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.222649 -1.363555 2.010226
1 C 6.0000 0 12.011 0.576159 -1.183771 -0.778485
2 C 6.0000 0 12.011 -2.146908 -0.651380 -1.398945
3 C 6.0000 0 12.011 -4.068241 -0.120951 0.226140
4 C 6.0000 0 12.011 -6.639117 0.407406 -0.570845
5 C 6.0000 0 12.011 -8.579758 0.943774 1.016511
6 C 6.0000 0 12.011 2.383046 0.786015 -2.019332
7 C 6.0000 0 12.011 5.151851 0.025435 -1.634793
8 C 6.0000 0 12.011 5.835325 -0.460685 1.179598
9 C 6.0000 0 12.011 3.602545 -1.005698 2.860031
10 H 1.0000 0 1.008 -0.276424 -1.763983 3.401011
11 H 1.0000 0 1.008 1.059913 -3.038194 -1.672890
12 H 1.0000 0 1.008 -2.594048 -0.659920 -3.442361
13 H 1.0000 0 1.008 -3.718343 -0.064392 2.287256
14 H 1.0000 0 1.008 -6.984898 0.357219 -2.633593
15 H 1.0000 0 1.008 -10.495617 1.331518 0.300292
16 H 1.0000 0 1.008 -8.283817 1.006489 3.080098
17 H 1.0000 0 1.008 1.967550 0.969482 -4.069885
18 H 1.0000 0 1.008 1.978010 2.650202 -1.142951
19 H 1.0000 0 1.008 6.408232 1.499685 -2.435017
20 H 1.0000 0 1.008 5.521365 -1.705312 -2.766088
21 H 1.0000 0 1.008 6.915970 1.149578 1.990518
22 H 1.0000 0 1.008 7.181482 -2.072662 1.304210
23 H 1.0000 0 1.008 3.983067 -1.106944 4.909289
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.517842331044 0.00000000 0.00000000
C 2 1 0 1.504530195916 116.08999610 0.00000000
C 3 2 1 1.360899237830 128.04392018 5.46692693
C 4 3 2 1.451504530002 123.80416170 178.98059527
C 5 4 3 1.356746604953 124.73900190 180.10353712
C 2 1 3 1.559466609870 108.24467321 126.54312836
C 7 2 1 1.533028320877 110.77060663 57.89484289
C 8 7 2 1.554038225904 113.14772028 306.45718591
C 1 2 3 1.350608408117 121.67491510 202.02321026
H 1 2 3 1.102651836868 119.92245240 20.98289722
H 2 1 3 1.119164210410 107.73736567 240.21248690
H 3 2 1 1.106923717056 114.65488111 184.00497239
H 4 3 2 1.106704777492 120.22171455 359.26682999
H 5 4 3 1.107107791815 115.89769429 0.05554728
H 6 5 4 1.101633416196 121.50331600 179.94693943
H 6 5 4 1.103674630450 120.76141896 0.00000000
H 7 2 1 1.111406229763 110.37646851 179.94184367
H 7 2 1 1.110931314739 107.42577181 296.22923791
H 8 7 2 1.109035261073 109.73017151 183.12813345
H 8 7 2 1.111505637876 108.23869410 68.38592191
H 9 8 7 1.112321588369 111.25757145 256.57765136
H 9 8 7 1.113303387642 109.42139948 142.70424046
H 10 1 2 1.104257879163 119.35442979 178.49966595
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.868306320147 0.00000000 0.00000000
C 2 1 0 2.843150030496 116.08999610 0.00000000
C 3 2 1 2.571726855360 128.04392018 5.46692693
C 4 3 2 2.742946043849 123.80416170 178.98059527
C 5 4 3 2.563879516488 124.73900190 180.10353712
C 2 1 3 2.946964807650 108.24467321 126.54312836
C 7 2 1 2.897003682003 110.77060663 57.89484289
C 8 7 2 2.936706648603 113.14772028 306.45718591
C 1 2 3 2.552280005513 121.67491510 202.02321026
H 1 2 3 2.083709992746 119.92245240 20.98289722
H 2 1 3 2.114913856560 107.73736567 240.21248690
H 3 2 1 2.091782676378 114.65488111 184.00497239
H 4 3 2 2.091368940563 120.22171455 359.26682999
H 5 4 3 2.092130527261 115.89769429 0.05554728
H 6 5 4 2.081785456586 121.50331600 179.94693943
H 6 5 4 2.085642792507 120.76141896 0.00000000
H 7 2 1 2.100253397786 110.37646851 179.94184367
H 7 2 1 2.099355938454 107.42577181 296.22923791
H 8 7 2 2.095772916290 109.73017151 183.12813345
H 8 7 2 2.100441251895 108.23869410 68.38592191
H 9 8 7 2.101983174865 111.25757145 256.57765136
H 9 8 7 2.103838506610 109.42139948 142.70424046
H 10 1 2 2.086744972843 119.35442979 178.49966595
************************************************************
* 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 ... 4577
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11425
la=0 lb=0: 1525 shell pairs
la=1 lb=0: 1723 shell pairs
la=1 lb=1: 510 shell pairs
la=2 lb=0: 495 shell pairs
la=2 lb=1: 280 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.47
MB left = 4086.53
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= 482.559493834269 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.951e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104781
Total number of batches ... 1651
Average number of points per batch ... 63
Average number of grid points per atom ... 4366
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6182389848020193 0.00e+00 1.00e-03 7.20e-03 2.76e-02 0.700 0.2
2 -388.6202304771376248 -1.99e-03 9.21e-04 6.99e-03 2.14e-02 0.700 0.2
***Turning on AO-DIIS***
3 -388.6217743146289649 -1.54e-03 7.18e-04 5.54e-03 1.56e-02 0.700 0.2
4 -388.6228728665519156 -1.10e-03 1.77e-03 1.37e-02 1.11e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6254477958037796 -2.57e-03 6.91e-05 5.64e-04 3.16e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6254497239391412 -1.93e-06 6.10e-05 5.45e-04 1.74e-04 0.2
7 -388.6254501718555048 -4.48e-07 3.02e-05 2.04e-04 4.68e-05 0.2
8 -388.6254500719669522 9.99e-08 2.22e-05 2.13e-04 1.02e-04 0.2
9 -388.6254502317411834 -1.60e-07 1.62e-05 1.28e-04 3.89e-05 0.2
10 -388.6254501890483652 4.27e-08 1.15e-05 9.55e-05 4.02e-05 0.2
11 -388.6254502563881488 -6.73e-08 5.50e-06 6.70e-05 1.03e-05 0.2
12 -388.6254502443995307 1.20e-08 3.88e-06 4.56e-05 2.04e-05 0.2
13 -388.6254502578615302 -1.35e-08 7.10e-07 6.38e-06 1.11e-06 0.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62545026005171 Eh -10575.03613 eV
Components:
Nuclear Repulsion : 482.55949383426946 Eh 13131.11140 eV
Electronic Energy : -871.18494409432117 Eh -23706.14753 eV
One Electron Energy: -1479.31702537987985 Eh -40254.26275 eV
Two Electron Energy: 608.13208128555868 Eh 16548.11522 eV
Virial components:
Potential Energy : -772.46089729777918 Eh -21019.72964 eV
Kinetic Energy : 383.83544703772753 Eh 10444.69351 eV
Virial Ratio : 2.01247931440228
DFT components:
N(Alpha) : 36.999981242873 electrons
N(Beta) : 36.999981242873 electrons
N(Total) : 73.999962485746 electrons
E(X) : -56.304291622444 Eh
E(C) : -2.425377491526 Eh
E(XC) : -58.729669113970 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3462e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.3780e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.0953e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1569e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1137e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.3410e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022893769
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.648344029288
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000005813 -0.000175110 0.000345780
2 C : -0.000043696 -0.000130054 -0.000130463
3 C : -0.000220399 -0.000089509 -0.000238228
4 C : -0.000345733 0.000005258 0.000029217
5 C : -0.000310946 0.000053887 -0.000052020
6 C : -0.000313811 0.000077062 0.000105146
7 C : 0.000122186 0.000191745 -0.000323531
8 C : 0.000356367 0.000066393 -0.000229652
9 C : 0.000401807 0.000006258 0.000136691
10 C : 0.000234410 -0.000087891 0.000440330
11 H : -0.000003409 -0.000059732 0.000134028
12 H : -0.000030849 -0.000079914 -0.000052878
13 H : -0.000059288 -0.000020644 -0.000088114
14 H : -0.000093305 0.000012845 0.000036161
15 H : -0.000071730 0.000013054 -0.000017138
16 H : -0.000057860 0.000014535 0.000009932
17 H : -0.000072679 0.000018933 0.000027187
18 H : 0.000031913 0.000056847 -0.000128746
19 H : 0.000038562 0.000103434 -0.000066214
20 H : 0.000091273 0.000048370 -0.000067175
21 H : 0.000103580 -0.000009930 -0.000084727
22 H : 0.000103490 0.000028044 0.000050513
23 H : 0.000111990 -0.000028544 0.000036346
24 H : 0.000033940 -0.000015337 0.000127555
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 ... 0.0012653266
RMS gradient ... 0.0001491202
MAX gradient ... 0.0004403295
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.002717702 -0.000750614 0.000646107
2 C : -0.002832672 -0.002672807 -0.002559697
3 C : 0.002894142 -0.001705698 -0.003272023
4 C : -0.005055551 0.000506143 0.000358085
5 C : 0.003502898 -0.000581618 -0.000203869
6 C : -0.002682651 0.000752107 0.002615135
7 C : 0.002507975 0.002966380 -0.000955637
8 C : 0.000656061 0.000671801 -0.002505563
9 C : 0.000496407 -0.000730889 0.001950399
10 C : 0.000977417 -0.000280306 0.002084732
11 H : 0.000688757 0.001367403 0.002090347
12 H : 0.001636423 0.000506370 0.000615273
13 H : -0.000245005 0.000341756 -0.000135854
14 H : -0.000669968 0.000049054 0.001690484
15 H : 0.000612358 -0.000171914 -0.000984709
16 H : -0.000787930 0.000091230 -0.000852817
17 H : 0.000817964 -0.000122992 0.000612154
18 H : 0.000192666 0.000376570 -0.000677058
19 H : -0.000625039 -0.000523659 0.000208244
20 H : -0.000555092 -0.000063308 -0.000300411
21 H : 0.000368025 0.000522431 -0.000886840
22 H : 0.000938942 -0.001641195 0.000225209
23 H : -0.000318230 0.000185863 -0.000139696
24 H : 0.000199804 0.000907892 0.000378004
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000125615 -0.0003699850 -0.0001105345
Norm of the Cartesian gradient ... 0.0127847986
RMS gradient ... 0.0015067030
MAX gradient ... 0.0050555505
-------
TIMINGS
-------
Total SCF gradient time .... 1.091 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.067 sec ( 6.1%)
RI-J Coulomb gradient .... 0.232 sec ( 21.2%)
XC gradient .... 0.753 sec ( 69.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 115
Current Energy .... -388.648344029 Eh
Current gradient norm .... 0.012784799 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 .... 0.919545009
Lowest eigenvalues of augmented Hessian:
-0.002053196 0.009565082 0.013829620 0.016725488 0.019487525
Length of the computed step .... 0.427368642
The final length of the internal step .... 0.427368642
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0398523313
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1082293628 RMS(Int)= 0.0398450477
Iter 5: RMS(Cart)= 0.0000005400 RMS(Int)= 0.0000003464
done
Storing new coordinates .... done
The predicted energy change is .... -0.001214100
Previously predicted energy change .... -0.001953273
Actually observed energy change .... -0.002461626
Ratio of predicted to observed change .... 1.260257344
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0024616264 0.0000050000 NO
RMS gradient 0.0011228569 0.0001000000 NO
MAX gradient 0.0053482946 0.0003000000 NO
RMS step 0.0398523313 0.0020000000 NO
MAX step 0.1127469503 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0118 Max(Angles) 1.96
Max(Dihed) 6.46 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5178 0.003946 -0.0016 1.5162
2. B(C 2,C 1) 1.5045 0.001420 0.0006 1.5051
3. B(C 3,C 2) 1.3609 0.005348 -0.0012 1.3597
4. B(C 4,C 3) 1.4515 -0.001728 -0.0009 1.4506
5. B(C 5,C 4) 1.3567 0.003634 -0.0016 1.3551
6. B(C 6,C 1) 1.5595 0.004356 -0.0118 1.5477
7. B(C 7,C 6) 1.5330 0.000752 -0.0037 1.5294
8. B(C 8,C 7) 1.5540 0.003294 -0.0020 1.5520
9. B(C 9,C 8) 1.5066 0.001094 -0.0014 1.5052
10. B(C 9,C 0) 1.3506 0.002250 -0.0023 1.3483
11. B(H 10,C 0) 1.1027 0.000636 -0.0004 1.1023
12. B(H 11,C 1) 1.1192 -0.000330 0.0016 1.1208
13. B(H 12,C 2) 1.1069 0.000183 -0.0002 1.1067
14. B(H 13,C 3) 1.1067 0.001557 -0.0010 1.1057
15. B(H 14,C 4) 1.1071 0.000871 -0.0004 1.1067
16. B(H 15,C 5) 1.1016 0.001034 -0.0007 1.1009
17. B(H 16,C 5) 1.1037 0.000722 -0.0002 1.1035
18. B(H 17,C 6) 1.1114 0.000657 0.0003 1.1117
19. B(H 18,C 6) 1.1109 -0.000258 0.0016 1.1125
20. B(H 19,C 7) 1.1090 -0.000262 0.0003 1.1094
21. B(H 20,C 7) 1.1115 0.000113 -0.0003 1.1112
22. B(H 21,C 8) 1.1123 -0.000688 0.0006 1.1130
23. B(H 22,C 8) 1.1133 -0.000355 0.0001 1.1134
24. B(H 23,C 9) 1.1043 0.000362 -0.0000 1.1042
25. A(C 1,C 0,H 10) 119.92 0.002332 -1.96 117.96
26. A(C 1,C 0,C 9) 121.67 -0.000362 1.11 122.78
27. A(C 9,C 0,H 10) 118.39 -0.001971 0.86 119.25
28. A(C 0,C 1,H 11) 107.74 -0.000031 0.35 108.08
29. A(C 0,C 1,C 2) 116.09 -0.000109 -0.40 115.69
30. A(C 2,C 1,C 6) 111.73 0.000844 0.02 111.75
31. A(C 6,C 1,H 11) 105.53 -0.000702 0.43 105.96
32. A(C 2,C 1,H 11) 106.92 0.000414 -1.58 105.34
33. A(C 0,C 1,C 6) 108.24 -0.000495 1.25 109.50
34. A(C 3,C 2,H 12) 117.29 -0.000582 0.34 117.63
35. A(C 1,C 2,H 12) 114.65 -0.000010 -0.30 114.35
36. A(C 1,C 2,C 3) 128.04 0.000592 -0.04 128.00
37. A(C 2,C 3,C 4) 123.80 0.000228 0.05 123.85
38. A(C 4,C 3,H 13) 115.97 -0.001077 0.28 116.26
39. A(C 2,C 3,H 13) 120.22 0.000848 -0.34 119.89
40. A(C 5,C 4,H 14) 119.36 0.000838 -0.54 118.83
41. A(C 3,C 4,H 14) 115.90 -0.000793 0.11 116.01
42. A(C 3,C 4,C 5) 124.74 -0.000045 0.42 125.16
43. A(H 15,C 5,H 16) 117.74 0.000879 -0.94 116.80
44. A(C 4,C 5,H 16) 120.76 -0.000660 0.54 121.30
45. A(C 4,C 5,H 15) 121.50 -0.000220 0.40 121.90
46. A(C 1,C 6,C 7) 110.77 -0.000150 1.19 111.96
47. A(C 7,C 6,H 18) 111.23 0.000873 -0.35 110.88
48. A(C 1,C 6,H 18) 107.43 -0.000684 0.49 107.92
49. A(C 7,C 6,H 17) 109.97 -0.000676 -0.28 109.69
50. A(C 1,C 6,H 17) 110.38 0.000576 0.50 110.87
51. A(H 17,C 6,H 18) 106.97 0.000086 -1.60 105.37
52. A(C 6,C 7,H 19) 109.73 -0.000120 -0.27 109.46
53. A(C 8,C 7,H 20) 109.81 0.001108 -0.49 109.31
54. A(C 6,C 7,H 20) 108.24 -0.000701 1.02 109.26
55. A(C 8,C 7,H 19) 110.05 0.000241 -0.59 109.46
56. A(C 6,C 7,C 8) 113.15 0.000078 0.14 113.29
57. A(H 19,C 7,H 20) 105.58 -0.000669 0.22 105.79
58. A(H 21,C 8,H 22) 103.60 -0.000189 0.34 103.94
59. A(C 7,C 8,C 9) 114.51 0.000530 -0.33 114.18
60. A(C 9,C 8,H 22) 108.67 -0.000081 -0.35 108.33
61. A(C 7,C 8,H 22) 109.42 0.000058 -0.11 109.31
62. A(C 9,C 8,H 21) 108.79 -0.000429 0.28 109.07
63. A(C 7,C 8,H 21) 111.26 0.000037 0.21 111.47
64. A(C 0,C 9,C 8) 124.16 0.000033 0.39 124.55
65. A(C 8,C 9,H 23) 116.48 -0.000334 0.02 116.50
66. A(C 0,C 9,H 23) 119.35 0.000301 -0.40 118.95
67. D(C 6,C 1,C 0,H 10) 147.53 -0.000727 6.15 153.67
68. D(C 6,C 1,C 0,C 9) -31.43 -0.000601 5.20 -26.23
69. D(C 2,C 1,C 0,H 10) 20.98 -0.001365 5.34 26.32
70. D(H 11,C 1,C 0,C 9) 82.24 -0.001677 6.46 88.70
71. D(C 2,C 1,C 0,C 9) -157.98 -0.001238 4.40 -153.58
72. D(C 3,C 2,C 1,C 6) -119.31 -0.000483 2.21 -117.10
73. D(C 3,C 2,C 1,C 0) 5.47 -0.000522 3.70 9.17
74. D(H 12,C 2,C 1,C 6) 59.23 -0.000465 2.02 61.25
75. D(C 3,C 2,C 1,H 11) 125.70 -0.000324 2.66 128.36
76. D(H 12,C 2,C 1,C 0) -176.00 -0.000505 3.52 -172.48
77. D(H 13,C 3,C 2,H 12) -179.24 -0.000211 0.49 -178.75
78. D(H 13,C 3,C 2,C 1) -0.73 -0.000186 0.29 -0.44
79. D(C 4,C 3,C 2,H 12) 0.48 -0.000210 0.44 0.92
80. D(C 4,C 3,C 2,C 1) 178.98 -0.000184 0.25 179.23
81. D(C 5,C 4,C 3,C 2) -179.90 -0.000028 0.14 -179.76
82. D(H 14,C 4,C 3,H 13) 179.78 -0.000004 0.02 179.80
83. D(H 14,C 4,C 3,C 2) 0.06 -0.000010 0.07 0.12
84. D(C 5,C 4,C 3,H 13) -0.17 -0.000021 0.09 -0.08
85. D(H 16,C 5,C 4,H 14) -179.96 0.000010 -0.01 -179.97
86. D(H 16,C 5,C 4,C 3) -0.01 0.000028 -0.08 -0.09
87. D(H 15,C 5,C 4,H 14) -0.00 0.000022 -0.04 -0.05
88. D(H 15,C 5,C 4,C 3) 179.95 0.000039 -0.12 179.83
89. D(H 17,C 6,C 1,H 11) 64.82 0.000575 -4.74 60.08
90. D(H 17,C 6,C 1,C 2) -51.02 0.000065 -3.10 -54.12
91. D(H 17,C 6,C 1,C 0) 179.94 -0.000036 -3.59 176.35
92. D(C 7,C 6,C 1,H 11) -57.23 0.001140 -5.54 -62.76
93. D(C 7,C 6,C 1,C 2) -173.07 0.000630 -3.89 -176.96
94. D(C 7,C 6,C 1,C 0) 57.89 0.000529 -4.39 53.51
95. D(C 8,C 7,C 6,H 18) 65.86 -0.000110 0.05 65.91
96. D(C 8,C 7,C 6,H 17) -175.82 0.000110 -2.34 -178.16
97. D(C 8,C 7,C 6,C 1) -53.54 0.000277 -1.14 -54.68
98. D(H 19,C 7,C 6,H 18) -57.47 -0.000389 0.93 -56.54
99. D(H 19,C 7,C 6,H 17) 60.85 -0.000169 -1.46 59.38
100. D(H 19,C 7,C 6,C 1) -176.87 -0.000002 -0.26 -177.14
101. D(H 21,C 8,C 7,H 20) 135.53 -0.000580 3.85 139.38
102. D(H 21,C 8,C 7,H 19) 19.73 -0.000551 4.21 23.94
103. D(H 21,C 8,C 7,C 6) -103.42 -0.000632 4.91 -98.51
104. D(C 9,C 8,C 7,H 20) -100.61 -0.000718 4.14 -96.47
105. D(C 9,C 8,C 7,H 19) 143.59 -0.000689 4.50 148.10
106. D(C 9,C 8,C 7,C 6) 20.44 -0.000769 5.20 25.64
107. D(H 23,C 9,C 8,H 21) -46.89 0.001064 -5.72 -52.61
108. D(H 23,C 9,C 8,C 7) -172.06 0.000967 -5.98 -178.04
109. D(C 0,C 9,C 8,H 22) -114.83 0.000551 -4.43 -119.25
110. D(C 0,C 9,C 8,H 21) 133.01 0.001030 -4.79 128.22
111. D(C 0,C 9,C 8,C 7) 7.84 0.000933 -5.05 2.80
112. D(H 23,C 9,C 0,H 10) -0.48 0.000224 -0.54 -1.02
113. D(H 23,C 9,C 0,C 1) 178.50 0.000142 0.30 178.80
114. D(C 8,C 9,C 0,H 10) 179.62 0.000260 -1.50 178.12
115. D(C 8,C 9,C 0,C 1) -1.40 0.000178 -0.66 -2.07
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.629 %)
Internal coordinates : 0.000 s ( 0.754 %)
B/P matrices and projection : 0.001 s (38.718 %)
Hessian update/contruction : 0.000 s ( 9.271 %)
Making the step : 0.001 s (32.150 %)
Converting the step to Cartesian: 0.000 s ( 3.677 %)
Storing new data : 0.000 s ( 0.754 %)
Checking convergence : 0.000 s ( 1.006 %)
Final printing : 0.000 s (13.011 %)
Total time : 0.003 s
Time for energy+gradient : 6.595 s
Time for complete geometry iter : 7.115 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.651067 -0.816783 1.020173
C 0.305371 -0.665810 -0.448286
C -1.137882 -0.367253 -0.753683
C -2.130419 -0.051105 0.120205
C -3.495516 0.236929 -0.277068
C -4.503317 0.558988 0.569701
C 1.257084 0.369500 -1.093921
C 2.725624 0.022297 -0.844733
C 3.062038 -0.160204 0.659513
C 1.884681 -0.567942 1.504258
H -0.145278 -1.140606 1.710124
H 0.519847 -1.640724 -0.957912
H -1.390501 -0.389880 -1.830958
H -1.914443 0.002651 1.203314
H -3.706345 0.185255 -1.362319
H -5.521563 0.770451 0.208412
H -4.338683 0.622673 1.658950
H 1.071272 0.453450 -2.186779
H 1.009607 1.370086 -0.675311
H 3.371556 0.814381 -1.276061
H 2.981774 -0.908780 -1.394603
H 3.519807 0.758323 1.090165
H 3.856468 -0.932499 0.769119
H 2.067749 -0.677491 2.587694
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.230338 -1.543497 1.927848
1 C 6.0000 0 12.011 0.577067 -1.258199 -0.847138
2 C 6.0000 0 12.011 -2.150285 -0.694007 -1.424254
3 C 6.0000 0 12.011 -4.025909 -0.096575 0.227155
4 C 6.0000 0 12.011 -6.605568 0.447732 -0.523584
5 C 6.0000 0 12.011 -8.510036 1.056334 1.076579
6 C 6.0000 0 12.011 2.375544 0.698253 -2.067210
7 C 6.0000 0 12.011 5.150684 0.042135 -1.596313
8 C 6.0000 0 12.011 5.786412 -0.302741 1.246299
9 C 6.0000 0 12.011 3.561531 -1.073254 2.842636
10 H 1.0000 0 1.008 -0.274535 -2.155434 3.231667
11 H 1.0000 0 1.008 0.982368 -3.100518 -1.810191
12 H 1.0000 0 1.008 -2.627666 -0.736767 -3.460008
13 H 1.0000 0 1.008 -3.617774 0.005010 2.273934
14 H 1.0000 0 1.008 -7.003978 0.350082 -2.574409
15 H 1.0000 0 1.008 -10.434242 1.455942 0.393841
16 H 1.0000 0 1.008 -8.198923 1.176682 3.134961
17 H 1.0000 0 1.008 2.024410 0.856896 -4.132413
18 H 1.0000 0 1.008 1.907880 2.589088 -1.276152
19 H 1.0000 0 1.008 6.371317 1.538957 -2.411406
20 H 1.0000 0 1.008 5.634737 -1.717346 -2.635417
21 H 1.0000 0 1.008 6.651471 1.433022 2.060112
22 H 1.0000 0 1.008 7.287669 -1.762168 1.453423
23 H 1.0000 0 1.008 3.907480 -1.280272 4.890032
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.516137318291 0.00000000 0.00000000
C 2 1 0 1.505118175284 115.77992998 0.00000000
C 3 2 1 1.359691181461 128.00141357 9.08104529
C 4 3 2 1.450613340931 123.85485658 179.22809660
C 5 4 3 1.355139932768 125.16324611 180.23916895
C 2 1 3 1.547407070371 109.29934186 127.39431450
C 7 2 1 1.529462452350 111.75740513 53.46404125
C 8 7 2 1.552171355267 113.12197332 305.43983853
C 1 2 3 1.348356156221 122.54482486 206.45773848
H 1 2 3 1.102296702990 118.08406856 26.29958777
H 2 1 3 1.120791830005 108.06847286 242.24458182
H 3 2 1 1.106729403420 114.35095604 187.43828869
H 4 3 2 1.105739408905 119.88626707 359.55721661
H 5 4 3 1.106746110422 116.01081321 0.12172413
H 6 5 4 1.100940994138 121.89870497 179.83094643
H 6 5 4 1.103459502371 121.30339812 359.91083153
H 7 2 1 1.111716066557 110.97035029 176.31530897
H 7 2 1 1.112498532570 107.93533800 291.28376911
H 8 7 2 1.109354728734 109.48944008 182.95965714
H 8 7 2 1.111249261426 109.32398315 67.52701507
H 9 8 7 1.112970668043 111.53689513 261.49919033
H 9 8 7 1.113361764135 109.36688405 147.09089101
H 10 1 2 1.104240535658 119.05337098 178.80849763
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.865084312987 0.00000000 0.00000000
C 2 1 0 2.844261150474 115.77992998 0.00000000
C 3 2 1 2.569443959669 128.00141357 9.08104529
C 4 3 2 2.741261940572 123.85485658 179.22809660
C 5 4 3 2.560843346071 125.16324611 180.23916895
C 2 1 3 2.924175580695 109.29934186 127.39431450
C 7 2 1 2.890265167058 111.75740513 53.46404125
C 8 7 2 2.933178774371 113.12197332 305.43983853
C 1 2 3 2.548023866244 122.54482486 206.45773848
H 1 2 3 2.083038886976 118.08406856 26.29958777
H 2 1 3 2.117989611847 108.06847286 242.24458182
H 3 2 1 2.091415476822 114.35095604 187.43828869
H 4 3 2 2.089544658314 119.88626707 359.55721661
H 5 4 3 2.091447048480 116.01081321 0.12172413
H 6 5 4 2.080476968527 121.89870497 179.83094643
H 6 5 4 2.085236259354 121.30339812 359.91083153
H 7 2 1 2.100838904474 110.97035029 176.31530897
H 7 2 1 2.102317550947 107.93533800 291.28376911
H 8 7 2 2.096376622678 109.48944008 182.95965714
H 8 7 2 2.099956770617 109.32398315 67.52701507
H 9 8 7 2.103209757688 111.53689513 261.49919033
H 9 8 7 2.103948822195 109.36688405 147.09089101
H 10 1 2 2.086712198368 119.05337098 178.80849763
************************************************************
* 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 ... 4582
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11440
la=0 lb=0: 1527 shell pairs
la=1 lb=0: 1722 shell pairs
la=1 lb=1: 512 shell pairs
la=2 lb=0: 495 shell pairs
la=2 lb=1: 282 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.47
MB left = 4086.53
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= 483.141529103652 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.017e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104800
Total number of batches ... 1648
Average number of points per batch ... 63
Average number of grid points per atom ... 4367
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6167372010964982 0.00e+00 1.10e-03 9.02e-03 3.66e-02 0.700 0.2
2 -388.6195594058712004 -2.82e-03 1.03e-03 8.73e-03 2.83e-02 0.700 0.2
***Turning on AO-DIIS***
3 -388.6217567811662548 -2.20e-03 8.08e-04 6.89e-03 2.06e-02 0.700 0.2
4 -388.6233225656732202 -1.57e-03 2.01e-03 1.70e-02 1.46e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6269922322106822 -3.67e-03 8.47e-05 7.03e-04 4.02e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6269951397407567 -2.91e-06 7.43e-05 6.79e-04 2.05e-04 0.2
7 -388.6269958641113362 -7.24e-07 2.72e-05 2.61e-04 4.72e-05 0.1
8 -388.6269957792734431 8.48e-08 1.93e-05 1.91e-04 1.02e-04 0.1
9 -388.6269959225024877 -1.43e-07 1.77e-05 1.05e-04 3.48e-05 0.1
10 -388.6269958762477472 4.63e-08 1.17e-05 7.59e-05 4.98e-05 0.1
11 -388.6269959426450669 -6.64e-08 6.12e-06 8.75e-05 1.21e-05 0.1
12 -388.6269959291857958 1.35e-08 4.42e-06 5.77e-05 2.44e-05 0.1
13 -388.6269959442980735 -1.51e-08 1.02e-06 8.60e-06 1.23e-06 0.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62699593970672 Eh -10575.07819 eV
Components:
Nuclear Repulsion : 483.14152910365226 Eh 13146.94938 eV
Electronic Energy : -871.76852504335898 Eh -23722.02757 eV
One Electron Energy: -1480.47306371347577 Eh -40285.72015 eV
Two Electron Energy: 608.70453867011679 Eh 16563.69258 eV
Virial components:
Potential Energy : -772.49620772001981 Eh -21020.69048 eV
Kinetic Energy : 383.86921178031315 Eh 10445.61230 eV
Virial Ratio : 2.01239428433796
DFT components:
N(Alpha) : 36.999969646547 electrons
N(Beta) : 36.999969646547 electrons
N(Total) : 73.999939293095 electrons
E(X) : -56.312859193201 Eh
E(C) : -2.425910485585 Eh
E(XC) : -58.738769678785 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.5112e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.6008e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0212e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.0164e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2278e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.1821e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022907424
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.649903363606
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000004881 -0.000205348 0.000333880
2 C : -0.000045939 -0.000141282 -0.000140065
3 C : -0.000221592 -0.000093000 -0.000240983
4 C : -0.000350046 0.000014074 0.000031544
5 C : -0.000313414 0.000059277 -0.000046764
6 C : -0.000311327 0.000085154 0.000108800
7 C : 0.000126136 0.000183623 -0.000331539
8 C : 0.000361281 0.000075423 -0.000221402
9 C : 0.000399772 0.000032563 0.000148249
10 C : 0.000238743 -0.000094698 0.000443298
11 H : -0.000004344 -0.000072948 0.000127116
12 H : -0.000031178 -0.000083309 -0.000057635
13 H : -0.000059789 -0.000021410 -0.000088327
14 H : -0.000094661 0.000016804 0.000037825
15 H : -0.000072079 0.000013843 -0.000015721
16 H : -0.000057312 0.000015671 0.000010800
17 H : -0.000071481 0.000020905 0.000028383
18 H : 0.000033407 0.000053274 -0.000130910
19 H : 0.000039394 0.000102833 -0.000070626
20 H : 0.000090847 0.000049608 -0.000065401
21 H : 0.000105315 -0.000008388 -0.000080549
22 H : 0.000100383 0.000035876 0.000053864
23 H : 0.000109675 -0.000019820 0.000038867
24 H : 0.000033088 -0.000018725 0.000127299
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 ... 0.0012777053
RMS gradient ... 0.0001505790
MAX gradient ... 0.0004432975
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000860988 -0.000658107 0.002793465
2 C : -0.000880244 0.002282554 -0.001194786
3 C : 0.002124894 -0.002746548 -0.002251448
4 C : -0.004712227 0.000581972 -0.000131845
5 C : 0.003802014 -0.000801590 0.001156711
6 C : -0.001252802 0.000296953 0.000070574
7 C : 0.001804872 -0.003135486 0.002145041
8 C : -0.002649569 -0.000275647 -0.004476954
9 C : 0.001233208 0.000300186 0.002607794
10 C : -0.000108890 0.000122137 0.000196288
11 H : -0.000225137 0.000820612 0.000254504
12 H : -0.000167842 0.000264249 -0.000796805
13 H : 0.000312968 0.000266770 -0.000124898
14 H : -0.000485349 0.000140435 0.000879372
15 H : 0.000067872 -0.000036975 -0.000550492
16 H : -0.000590257 0.000183965 0.000398439
17 H : -0.000331687 0.000132952 0.000424534
18 H : 0.000808073 0.001922490 -0.000514379
19 H : -0.001022234 0.000498876 -0.001499581
20 H : -0.000525959 0.000454780 0.000339195
21 H : 0.001454168 0.000548971 -0.000179408
22 H : 0.001153754 -0.001408001 0.000406052
23 H : -0.000548877 -0.000402403 -0.000223242
24 H : -0.000121738 0.000646855 0.000271868
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0002238840 -0.0005761370 0.0001886532
Norm of the Cartesian gradient ... 0.0121275818
RMS gradient ... 0.0014292492
MAX gradient ... 0.0047122267
-------
TIMINGS
-------
Total SCF gradient time .... 1.126 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.054 sec ( 4.8%)
RI-J Coulomb gradient .... 0.220 sec ( 19.6%)
XC gradient .... 0.813 sec ( 72.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 115
Current Energy .... -388.649903364 Eh
Current gradient norm .... 0.012127582 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 .... 0.891545995
Lowest eigenvalues of augmented Hessian:
-0.001698969 0.005289488 0.013829962 0.016861665 0.020657255
Length of the computed step .... 0.508027822
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.002863
iter: 5 x= -0.001604 g= 195.641078 f(x)= 0.222434
iter: 10 x= -0.002420 g= 64.056380 f(x)= 0.000000
The output lambda is .... -0.002420 (11 iterations)
The final length of the internal step .... 0.450000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0419627164
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1154715869 RMS(Int)= 1.1627430835
Iter 5: RMS(Cart)= 0.0000010145 RMS(Int)= 0.0000006595
done
Storing new coordinates .... done
The predicted energy change is .... -0.001012088
Previously predicted energy change .... -0.001214100
Actually observed energy change .... -0.001559334
Ratio of predicted to observed change .... 1.284354246
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0015593343 0.0000050000 NO
RMS gradient 0.0009018297 0.0001000000 NO
MAX gradient 0.0041406960 0.0003000000 NO
RMS step 0.0419627164 0.0020000000 NO
MAX step 0.1076077670 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0075 Max(Angles) 1.30
Max(Dihed) 6.17 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5161 0.003285 -0.0046 1.5116
2. B(C 2,C 1) 1.5051 0.000648 -0.0001 1.5050
3. B(C 3,C 2) 1.3597 0.004141 -0.0036 1.3561
4. B(C 4,C 3) 1.4506 -0.002060 0.0020 1.4526
5. B(C 5,C 4) 1.3551 0.002333 -0.0027 1.3525
6. B(C 6,C 1) 1.5474 0.000725 -0.0075 1.5400
7. B(C 7,C 6) 1.5295 -0.000698 -0.0012 1.5283
8. B(C 8,C 7) 1.5522 0.003373 -0.0066 1.5456
9. B(C 9,C 8) 1.5053 0.000428 -0.0014 1.5040
10. B(C 9,C 0) 1.3484 0.000361 -0.0013 1.3470
11. B(H 10,C 0) 1.1023 0.000080 -0.0001 1.1022
12. B(H 11,C 1) 1.1208 0.000100 0.0007 1.1215
13. B(H 12,C 2) 1.1067 0.000044 -0.0001 1.1066
14. B(H 13,C 3) 1.1057 0.000776 -0.0015 1.1043
15. B(H 14,C 4) 1.1067 0.000524 -0.0009 1.1058
16. B(H 15,C 5) 1.1009 0.000447 -0.0009 1.1000
17. B(H 16,C 5) 1.1035 0.000384 -0.0006 1.1029
18. B(H 17,C 6) 1.1117 0.000517 -0.0005 1.1112
19. B(H 18,C 6) 1.1125 0.000113 0.0007 1.1132
20. B(H 19,C 7) 1.1094 -0.000113 0.0003 1.1097
21. B(H 20,C 7) 1.1112 -0.000035 -0.0000 1.1112
22. B(H 21,C 8) 1.1130 -0.000534 0.0014 1.1143
23. B(H 22,C 8) 1.1134 -0.000132 0.0001 1.1135
24. B(H 23,C 9) 1.1042 0.000180 -0.0002 1.1040
25. A(C 1,C 0,H 10) 118.08 -0.000033 -1.30 116.79
26. A(C 1,C 0,C 9) 122.54 0.000244 0.73 123.28
27. A(C 9,C 0,H 10) 119.37 -0.000210 0.57 119.94
28. A(C 0,C 1,H 11) 108.07 0.000602 0.06 108.13
29. A(C 0,C 1,C 2) 115.78 0.000281 -0.53 115.25
30. A(C 2,C 1,C 6) 111.86 0.001384 -0.47 111.39
31. A(C 6,C 1,H 11) 105.94 -0.000557 0.60 106.53
32. A(C 2,C 1,H 11) 105.29 -0.001126 -0.63 104.67
33. A(C 0,C 1,C 6) 109.30 -0.000693 1.00 110.30
34. A(C 3,C 2,H 12) 117.63 -0.000405 0.30 117.93
35. A(C 1,C 2,H 12) 114.35 -0.000954 -0.00 114.35
36. A(C 1,C 2,C 3) 128.00 0.001361 -0.29 127.71
37. A(C 2,C 3,C 4) 123.85 0.000235 -0.00 123.85
38. A(C 4,C 3,H 13) 116.26 -0.000799 0.33 116.59
39. A(C 2,C 3,H 13) 119.89 0.000564 -0.33 119.55
40. A(C 5,C 4,H 14) 118.83 -0.000352 -0.28 118.55
41. A(C 3,C 4,H 14) 116.01 -0.000699 0.19 116.20
42. A(C 3,C 4,C 5) 125.16 0.001051 0.09 125.25
43. A(H 15,C 5,H 16) 116.80 -0.000691 -0.45 116.34
44. A(C 4,C 5,H 16) 121.30 0.000154 0.31 121.62
45. A(C 4,C 5,H 15) 121.90 0.000537 0.14 122.04
46. A(C 1,C 6,C 7) 111.76 0.000532 0.50 112.26
47. A(C 7,C 6,H 18) 110.88 0.001742 -0.59 110.29
48. A(C 1,C 6,H 18) 107.94 -0.000699 0.37 108.30
49. A(C 7,C 6,H 17) 109.74 -0.001141 0.19 109.93
50. A(C 1,C 6,H 17) 110.97 0.001157 -0.15 110.82
51. A(H 17,C 6,H 18) 105.35 -0.001672 -0.48 104.87
52. A(C 6,C 7,H 19) 109.49 -0.000210 -0.03 109.46
53. A(C 8,C 7,H 20) 109.33 -0.000065 -0.27 109.07
54. A(C 6,C 7,H 20) 109.32 0.000393 0.51 109.84
55. A(C 8,C 7,H 19) 109.55 -0.000220 -0.22 109.33
56. A(C 6,C 7,C 8) 113.12 0.000387 -0.30 112.83
57. A(H 19,C 7,H 20) 105.76 -0.000333 0.32 106.08
58. A(H 21,C 8,H 22) 103.94 0.000426 0.10 104.04
59. A(C 7,C 8,C 9) 113.96 -0.000518 -0.31 113.66
60. A(C 9,C 8,H 22) 108.36 -0.000540 -0.02 108.34
61. A(C 7,C 8,H 22) 109.37 0.000157 0.06 109.43
62. A(C 9,C 8,H 21) 109.15 -0.000271 0.26 109.41
63. A(C 7,C 8,H 21) 111.54 0.000797 -0.09 111.45
64. A(C 0,C 9,C 8) 124.34 0.000226 0.16 124.50
65. A(C 8,C 9,H 23) 116.60 -0.000124 0.05 116.66
66. A(C 0,C 9,H 23) 119.05 -0.000101 -0.22 118.83
67. D(C 6,C 1,C 0,H 10) 153.69 -0.000002 5.55 159.25
68. D(C 6,C 1,C 0,C 9) -26.15 -0.000102 4.80 -21.35
69. D(C 2,C 1,C 0,H 10) 26.30 -0.001525 5.68 31.98
70. D(H 11,C 1,C 0,C 9) 88.70 -0.000798 6.05 94.75
71. D(C 2,C 1,C 0,C 9) -153.54 -0.001624 4.93 -148.61
72. D(C 3,C 2,C 1,C 6) -117.02 -0.000712 2.80 -114.22
73. D(C 3,C 2,C 1,C 0) 9.08 -0.000210 3.44 12.52
74. D(H 12,C 2,C 1,C 6) 61.33 -0.000660 2.63 63.96
75. D(C 3,C 2,C 1,H 11) 128.37 -0.000087 2.73 131.10
76. D(H 12,C 2,C 1,C 0) -172.56 -0.000159 3.26 -169.30
77. D(H 13,C 3,C 2,H 12) -178.75 -0.000084 0.36 -178.40
78. D(H 13,C 3,C 2,C 1) -0.44 -0.000037 0.18 -0.27
79. D(C 4,C 3,C 2,H 12) 0.92 -0.000091 0.32 1.24
80. D(C 4,C 3,C 2,C 1) 179.23 -0.000045 0.14 179.37
81. D(C 5,C 4,C 3,C 2) -179.76 0.000007 0.04 -179.72
82. D(H 14,C 4,C 3,H 13) 179.80 -0.000019 0.04 179.85
83. D(H 14,C 4,C 3,C 2) 0.12 -0.000015 0.07 0.20
84. D(C 5,C 4,C 3,H 13) -0.08 0.000004 0.01 -0.07
85. D(H 16,C 5,C 4,H 14) -179.97 0.000022 -0.05 -180.02
86. D(H 16,C 5,C 4,C 3) -0.09 -0.000002 -0.02 -0.10
87. D(H 15,C 5,C 4,H 14) -0.05 0.000007 -0.05 -0.09
88. D(H 15,C 5,C 4,C 3) 179.83 -0.000017 -0.01 179.82
89. D(H 17,C 6,C 1,H 11) 60.10 -0.000339 -3.86 56.24
90. D(H 17,C 6,C 1,C 2) -54.11 0.000628 -3.20 -57.32
91. D(H 17,C 6,C 1,C 0) 176.32 -0.000273 -3.02 173.30
92. D(C 7,C 6,C 1,H 11) -62.75 -0.000081 -4.45 -67.20
93. D(C 7,C 6,C 1,C 2) -176.97 0.000886 -3.79 -180.76
94. D(C 7,C 6,C 1,C 0) 53.46 -0.000014 -3.60 49.86
95. D(C 8,C 7,C 6,H 18) 65.91 0.000745 -1.48 64.43
96. D(C 8,C 7,C 6,H 17) -178.11 -0.000958 -2.24 -180.34
97. D(C 8,C 7,C 6,C 1) -54.56 0.000076 -1.95 -56.51
98. D(H 19,C 7,C 6,H 18) -56.57 0.000914 -0.97 -57.53
99. D(H 19,C 7,C 6,H 17) 59.41 -0.000789 -1.72 57.69
100. D(H 19,C 7,C 6,C 1) -177.04 0.000245 -1.44 -178.48
101. D(H 21,C 8,C 7,H 20) 139.42 -0.001193 5.71 145.13
102. D(H 21,C 8,C 7,H 19) 23.95 -0.000635 5.57 29.52
103. D(H 21,C 8,C 7,C 6) -98.50 -0.000472 5.99 -92.51
104. D(C 9,C 8,C 7,H 20) -96.43 -0.001318 5.75 -90.68
105. D(C 9,C 8,C 7,H 19) 148.10 -0.000760 5.61 153.71
106. D(C 9,C 8,C 7,C 6) 25.65 -0.000597 6.03 31.68
107. D(H 23,C 9,C 8,H 21) -52.61 0.000922 -6.17 -58.78
108. D(H 23,C 9,C 8,C 7) -178.04 0.000467 -6.02 -184.06
109. D(C 0,C 9,C 8,H 22) -119.21 0.000941 -5.32 -124.53
110. D(C 0,C 9,C 8,H 21) 128.21 0.000856 -5.56 122.65
111. D(C 0,C 9,C 8,C 7) 2.78 0.000401 -5.42 -2.64
112. D(H 23,C 9,C 0,H 10) -1.03 0.000007 -0.54 -1.57
113. D(H 23,C 9,C 0,C 1) 178.81 0.000108 0.22 179.03
114. D(C 8,C 9,C 0,H 10) 178.13 0.000074 -1.15 176.98
115. D(C 8,C 9,C 0,C 1) -2.03 0.000175 -0.39 -2.42
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.448 %)
Internal coordinates : 0.000 s ( 0.572 %)
B/P matrices and projection : 0.001 s (30.000 %)
Hessian update/contruction : 0.000 s ( 7.065 %)
Making the step : 0.002 s (47.512 %)
Converting the step to Cartesian: 0.000 s ( 3.010 %)
Storing new data : 0.000 s ( 0.647 %)
Checking convergence : 0.000 s ( 0.771 %)
Final printing : 0.000 s ( 9.925 %)
Total time : 0.004 s
Time for energy+gradient : 6.416 s
Time for complete geometry iter : 6.936 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.651332 -0.915200 0.969624
C 0.308189 -0.713669 -0.488668
C -1.134923 -0.394656 -0.772900
C -2.096956 -0.042215 0.115461
C -3.468308 0.261699 -0.254896
C -4.448030 0.620808 0.605565
C 1.250868 0.329497 -1.116669
C 2.719813 0.029257 -0.820686
C 3.012145 -0.072495 0.693535
C 1.853608 -0.604220 1.491659
H -0.133921 -1.346965 1.611368
H 0.496353 -1.678994 -1.027711
H -1.408106 -0.433086 -1.844542
H -1.847040 0.030639 1.188610
H -3.710792 0.189286 -1.331393
H -5.470629 0.842414 0.266055
H -4.262368 0.708298 1.689172
H 1.090165 0.399187 -2.213964
H 0.974573 1.333466 -0.722940
H 3.357148 0.820455 -1.267019
H 3.018518 -0.920892 -1.313434
H 3.334908 0.907563 1.114317
H 3.888270 -0.739481 0.859064
H 2.025179 -0.764789 2.570391
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.230839 -1.729477 1.832323
1 C 6.0000 0 12.011 0.582392 -1.348638 -0.923448
2 C 6.0000 0 12.011 -2.144695 -0.745793 -1.460570
3 C 6.0000 0 12.011 -3.962672 -0.079775 0.218189
4 C 6.0000 0 12.011 -6.554152 0.494540 -0.481684
5 C 6.0000 0 12.011 -8.405558 1.173156 1.144352
6 C 6.0000 0 12.011 2.363798 0.622659 -2.110199
7 C 6.0000 0 12.011 5.139702 0.055289 -1.550872
8 C 6.0000 0 12.011 5.692130 -0.136996 1.310590
9 C 6.0000 0 12.011 3.502811 -1.141811 2.818827
10 H 1.0000 0 1.008 -0.253073 -2.545395 3.045045
11 H 1.0000 0 1.008 0.937972 -3.172839 -1.942092
12 H 1.0000 0 1.008 -2.660935 -0.818413 -3.485680
13 H 1.0000 0 1.008 -3.490400 0.057900 2.246148
14 H 1.0000 0 1.008 -7.012380 0.357699 -2.515969
15 H 1.0000 0 1.008 -10.337991 1.591931 0.502772
16 H 1.0000 0 1.008 -8.054708 1.338490 3.192072
17 H 1.0000 0 1.008 2.060113 0.754353 -4.183786
18 H 1.0000 0 1.008 1.841676 2.519886 -1.366158
19 H 1.0000 0 1.008 6.344090 1.550435 -2.394320
20 H 1.0000 0 1.008 5.704173 -1.740234 -2.482031
21 H 1.0000 0 1.008 6.302063 1.715045 2.105753
22 H 1.0000 0 1.008 7.347765 -1.397416 1.623396
23 H 1.0000 0 1.008 3.827034 -1.445241 4.857334
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.511613589185 0.00000000 0.00000000
C 2 1 0 1.505034962228 115.34810980 0.00000000
C 3 2 1 1.356062855722 127.70615070 12.46228969
C 4 3 2 1.452630050180 123.85472628 179.37010500
C 5 4 3 1.352482036968 125.25402706 180.27717860
C 2 1 3 1.539878124240 110.16890382 127.29365448
C 7 2 1 1.528250351558 112.10764918 49.82952545
C 8 7 2 1.545534234213 112.61214639 303.58235924
C 1 2 3 1.347106715008 123.07080951 211.40005034
H 1 2 3 1.102215639037 116.88449909 31.97932322
H 2 1 3 1.121528600221 108.10983135 243.32426526
H 3 2 1 1.106581207837 114.34589737 190.64574312
H 4 3 2 1.104271648592 119.55316336 359.73090640
H 5 4 3 1.105842789360 116.19942008 0.19711350
H 6 5 4 1.100038982062 122.04107326 179.82422413
H 6 5 4 1.102872968566 121.61522293 359.89494785
H 7 2 1 1.111187827882 110.89629510 173.25775861
H 7 2 1 1.113246016518 108.34649559 287.85325274
H 8 7 2 1.109685472138 109.51644028 181.60212484
H 8 7 2 1.111220064399 109.90605485 65.44724497
H 9 8 7 1.114336906768 111.52082108 267.48351471
H 9 8 7 1.113491993953 109.50614400 152.86587831
H 10 1 2 1.104029010777 118.93165715 179.03148584
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.856535703874 0.00000000 0.00000000
C 2 1 0 2.844103900587 115.34810980 0.00000000
C 3 2 1 2.562587417699 127.70615070 12.46228969
C 4 3 2 2.745072968745 123.85472628 179.37010500
C 5 4 3 2.555820650918 125.25402706 180.27717860
C 2 1 3 2.909947934431 110.16890382 127.29365448
C 7 2 1 2.887974628513 112.10764918 49.82952545
C 8 7 2 2.920636433262 112.61214639 303.58235924
C 1 2 3 2.545662764532 123.07080951 211.40005034
H 1 2 3 2.082885698305 116.88449909 31.97932322
H 2 1 3 2.119381905778 108.10983135 243.32426526
H 3 2 1 2.091135427757 114.34589737 190.64574312
H 4 3 2 2.086770993293 119.55316336 359.73090640
H 5 4 3 2.089740019061 116.19942008 0.19711350
H 6 5 4 2.078772412734 122.04107326 179.82422413
H 6 5 4 2.084127871095 121.61522293 359.89494785
H 7 2 1 2.099840678043 110.89629510 173.25775861
H 7 2 1 2.103730090898 108.34649559 287.85325274
H 8 7 2 2.097001637131 109.51644028 181.60212484
H 8 7 2 2.099901596232 109.90605485 65.44724497
H 9 8 7 2.105791574713 111.52082108 267.48351471
H 9 8 7 2.104194920885 109.50614400 152.86587831
H 10 1 2 2.086312474272 118.93165715 179.03148584
************************************************************
* 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 ... 4590
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11453
la=0 lb=0: 1528 shell pairs
la=1 lb=0: 1726 shell pairs
la=1 lb=1: 514 shell pairs
la=2 lb=0: 496 shell pairs
la=2 lb=1: 282 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.48
MB left = 4086.52
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.396155889865 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.098e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104787
Total number of batches ... 1649
Average number of points per batch ... 63
Average number of grid points per atom ... 4366
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6169119382984150 0.00e+00 1.11e-03 1.04e-02 4.05e-02 0.700 0.2
2 -388.6200094915148497 -3.10e-03 1.04e-03 9.48e-03 3.14e-02 0.700 0.2
***Turning on AO-DIIS***
3 -388.6224189280583801 -2.41e-03 8.22e-04 7.14e-03 2.28e-02 0.700 0.2
4 -388.6241350712720646 -1.72e-03 2.04e-03 1.71e-02 1.62e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6281560499182319 -4.02e-03 8.79e-05 7.18e-04 4.28e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6281590979113503 -3.05e-06 7.72e-05 6.87e-04 2.00e-04 0.2
7 -388.6281598259303678 -7.28e-07 3.60e-05 3.41e-04 6.94e-05 0.2
8 -388.6281596342838043 1.92e-07 2.71e-05 2.38e-04 1.41e-04 0.2
9 -388.6281599126339756 -2.78e-07 1.90e-05 1.12e-04 3.54e-05 0.2
10 -388.6281598652477101 4.74e-08 1.22e-05 1.01e-04 4.91e-05 0.2
11 -388.6281599338214505 -6.86e-08 8.08e-06 1.01e-04 1.46e-05 0.2
12 -388.6281599223651142 1.15e-08 5.72e-06 6.06e-05 2.14e-05 0.2
13 -388.6281599396956494 -1.73e-08 1.09e-06 8.83e-06 1.24e-06 0.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62815993446605 Eh -10575.10986 eV
Components:
Nuclear Repulsion : 484.39615588986481 Eh 13181.08952 eV
Electronic Energy : -873.02431582433087 Eh -23756.19938 eV
One Electron Energy: -1482.97684473917548 Eh -40353.85150 eV
Two Electron Energy: 609.95252891484461 Eh 16597.65212 eV
Virial components:
Potential Energy : -772.54421843372552 Eh -21021.99692 eV
Kinetic Energy : 383.91605849925952 Eh 10446.88706 eV
Virial Ratio : 2.01227378050719
DFT components:
N(Alpha) : 36.999984437775 electrons
N(Beta) : 36.999984437775 electrons
N(Total) : 73.999968875550 electrons
E(X) : -56.324080751246 Eh
E(C) : -2.426804812829 Eh
E(XC) : -58.750885564075 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.7331e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.8326e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0909e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.2809e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2411e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.5905e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.022978730
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.651138664099
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000002813 -0.000235699 0.000319613
2 C : -0.000045174 -0.000153962 -0.000150428
3 C : -0.000225284 -0.000097497 -0.000246897
4 C : -0.000358129 0.000022067 0.000032588
5 C : -0.000317417 0.000065605 -0.000041311
6 C : -0.000308739 0.000093986 0.000113924
7 C : 0.000132349 0.000176496 -0.000337292
8 C : 0.000366851 0.000083343 -0.000212052
9 C : 0.000395180 0.000060622 0.000159809
10 C : 0.000244670 -0.000101471 0.000445366
11 H : -0.000005296 -0.000086226 0.000120543
12 H : -0.000030345 -0.000086479 -0.000061762
13 H : -0.000060828 -0.000022343 -0.000089148
14 H : -0.000097340 0.000019860 0.000039245
15 H : -0.000072631 0.000014940 -0.000014367
16 H : -0.000056586 0.000016959 0.000011902
17 H : -0.000070514 0.000023037 0.000029783
18 H : 0.000034828 0.000050496 -0.000133323
19 H : 0.000041522 0.000100838 -0.000074086
20 H : 0.000091328 0.000050509 -0.000063819
21 H : 0.000106954 -0.000006241 -0.000075395
22 H : 0.000097249 0.000044090 0.000057137
23 H : 0.000107389 -0.000010545 0.000041922
24 H : 0.000032774 -0.000022382 0.000128047
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 ... 0.0012939852
RMS gradient ... 0.0001524976
MAX gradient ... 0.0004453662
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.002112328 -0.000090170 0.002622205
2 C : 0.001099953 0.004340396 0.000525285
3 C : 0.000509022 -0.001929674 0.000213954
4 C : -0.001178674 -0.000189959 -0.000695262
5 C : 0.001423458 -0.000373995 0.001531193
6 C : 0.000560947 -0.000392128 -0.002021821
7 C : 0.000171621 -0.005620799 0.003737902
8 C : -0.003373648 -0.001407802 -0.003775802
9 C : 0.000036273 0.000531250 0.001483403
10 C : -0.000570446 0.000646917 -0.001442999
11 H : -0.000573773 0.000240142 -0.001029846
12 H : -0.001214621 -0.000025601 -0.001309768
13 H : 0.000551830 0.000195354 -0.000103817
14 H : -0.000220445 0.000199314 -0.000281793
15 H : -0.000370064 0.000118545 0.000126072
16 H : -0.000038787 0.000165923 0.001046164
17 H : -0.000948342 0.000238794 0.000051277
18 H : 0.000627502 0.002098787 -0.000113609
19 H : -0.000733608 0.000904659 -0.001980639
20 H : -0.000519910 0.000863449 0.000682388
21 H : 0.001794183 0.000554770 0.000365279
22 H : 0.001459894 -0.000821056 0.000511197
23 H : -0.000369435 -0.000683365 -0.000208641
24 H : -0.000235260 0.000436251 0.000067676
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001720626 -0.0005674798 0.0002097597
Norm of the Cartesian gradient ... 0.0123209735
RMS gradient ... 0.0014520407
MAX gradient ... 0.0056207992
-------
TIMINGS
-------
Total SCF gradient time .... 1.000 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.048 sec ( 4.8%)
RI-J Coulomb gradient .... 0.224 sec ( 22.4%)
XC gradient .... 0.683 sec ( 68.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 115
Current Energy .... -388.651138664 Eh
Current gradient norm .... 0.012320973 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 .... 0.874893047
Lowest eigenvalues of augmented Hessian:
-0.001547699 0.003639686 0.013829944 0.017002015 0.021294408
Length of the computed step .... 0.553571863
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.001436
iter: 5 x= -0.002218 g= 154.912905 f(x)= 0.107387
iter: 10 x= -0.002477 g= 81.256641 f(x)= 0.000000
The output lambda is .... -0.002477 (10 iterations)
The final length of the internal step .... 0.450000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0419627164
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1161186582 RMS(Int)= 0.5836390190
Iter 5: RMS(Cart)= 0.0000012761 RMS(Int)= 0.0000008733
done
Storing new coordinates .... done
The predicted energy change is .... -0.000908927
Previously predicted energy change .... -0.001012088
Actually observed energy change .... -0.001235300
Ratio of predicted to observed change .... 1.220546076
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0012353005 0.0000050000 NO
RMS gradient 0.0007520000 0.0001000000 NO
MAX gradient 0.0024012277 0.0003000000 NO
RMS step 0.0419627164 0.0020000000 NO
MAX step 0.1227971560 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0081 Max(Angles) 0.70
Max(Dihed) 7.04 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5116 0.000820 -0.0042 1.5074
2. B(C 2,C 1) 1.5050 -0.000674 0.0006 1.5056
3. B(C 3,C 2) 1.3561 0.000351 -0.0032 1.3528
4. B(C 4,C 3) 1.4526 -0.000839 0.0025 1.4551
5. B(C 5,C 4) 1.3525 -0.000264 -0.0019 1.3506
6. B(C 6,C 1) 1.5399 -0.002401 -0.0008 1.5391
7. B(C 7,C 6) 1.5283 -0.001312 0.0009 1.5292
8. B(C 8,C 7) 1.5455 0.001468 -0.0081 1.5375
9. B(C 9,C 8) 1.5040 -0.000562 -0.0004 1.5035
10. B(C 9,C 0) 1.3471 -0.000991 -0.0001 1.3470
11. B(H 10,C 0) 1.1022 -0.000286 0.0002 1.1024
12. B(H 11,C 1) 1.1215 0.000448 -0.0005 1.1211
13. B(H 12,C 2) 1.1066 -0.000043 -0.0001 1.1064
14. B(H 13,C 3) 1.1043 -0.000308 -0.0009 1.1034
15. B(H 14,C 4) 1.1058 -0.000054 -0.0008 1.1051
16. B(H 15,C 5) 1.1000 -0.000256 -0.0005 1.0995
17. B(H 16,C 5) 1.1029 -0.000083 -0.0005 1.1024
18. B(H 17,C 6) 1.1112 0.000154 -0.0009 1.1103
19. B(H 18,C 6) 1.1132 0.000298 -0.0000 1.1132
20. B(H 19,C 7) 1.1097 0.000043 0.0002 1.1099
21. B(H 20,C 7) 1.1112 -0.000152 0.0003 1.1115
22. B(H 21,C 8) 1.1143 -0.000110 0.0013 1.1157
23. B(H 22,C 8) 1.1135 0.000090 0.0000 1.1135
24. B(H 23,C 9) 1.1040 -0.000036 -0.0002 1.1038
25. A(C 1,C 0,H 10) 116.88 -0.001337 -0.64 116.24
26. A(C 1,C 0,C 9) 123.07 0.000277 0.42 123.49
27. A(C 9,C 0,H 10) 120.04 0.001058 0.21 120.26
28. A(C 0,C 1,H 11) 108.11 0.000772 -0.20 107.91
29. A(C 0,C 1,C 2) 115.35 0.000538 -0.64 114.71
30. A(C 2,C 1,C 6) 111.49 0.000954 -0.70 110.80
31. A(C 6,C 1,H 11) 106.52 -0.000180 0.60 107.12
32. A(C 2,C 1,H 11) 104.63 -0.001755 0.28 104.91
33. A(C 0,C 1,C 6) 110.17 -0.000445 0.69 110.86
34. A(C 3,C 2,H 12) 117.92 -0.000337 0.26 118.19
35. A(C 1,C 2,H 12) 114.35 -0.001357 0.28 114.63
36. A(C 1,C 2,C 3) 127.71 0.001697 -0.55 127.15
37. A(C 2,C 3,C 4) 123.85 -0.000105 0.02 123.88
38. A(C 4,C 3,H 13) 116.59 -0.000158 0.27 116.87
39. A(C 2,C 3,H 13) 119.55 0.000264 -0.30 119.25
40. A(C 5,C 4,H 14) 118.55 -0.001060 0.00 118.55
41. A(C 3,C 4,H 14) 116.20 -0.000206 0.17 116.37
42. A(C 3,C 4,C 5) 125.25 0.001266 -0.17 125.08
43. A(H 15,C 5,H 16) 116.34 -0.001395 -0.00 116.34
44. A(C 4,C 5,H 16) 121.62 0.000634 0.07 121.69
45. A(C 4,C 5,H 15) 122.04 0.000761 -0.07 121.97
46. A(C 1,C 6,C 7) 112.11 0.000641 -0.08 112.03
47. A(C 7,C 6,H 18) 110.32 0.001511 -0.65 109.67
48. A(C 1,C 6,H 18) 108.35 -0.000280 0.19 108.54
49. A(C 7,C 6,H 17) 110.03 -0.000984 0.57 110.61
50. A(C 1,C 6,H 17) 110.90 0.000963 -0.57 110.33
51. A(H 17,C 6,H 18) 104.88 -0.001984 0.44 105.32
52. A(C 6,C 7,H 19) 109.52 -0.000194 0.23 109.75
53. A(C 8,C 7,H 20) 109.11 -0.000779 -0.04 109.07
54. A(C 6,C 7,H 20) 109.91 0.001010 -0.01 109.90
55. A(C 8,C 7,H 19) 109.41 -0.000425 0.17 109.58
56. A(C 6,C 7,C 8) 112.61 0.000355 -0.66 111.95
57. A(H 19,C 7,H 20) 106.08 0.000005 0.35 106.42
58. A(H 21,C 8,H 22) 104.05 0.000543 -0.01 104.04
59. A(C 7,C 8,C 9) 113.42 -0.001022 -0.36 113.07
60. A(C 9,C 8,H 22) 108.39 -0.000633 0.31 108.70
61. A(C 7,C 8,H 22) 109.51 0.000184 0.26 109.76
62. A(C 9,C 8,H 21) 109.49 -0.000009 0.17 109.66
63. A(C 7,C 8,H 21) 111.52 0.001028 -0.34 111.18
64. A(C 0,C 9,C 8) 124.30 0.000375 -0.10 124.19
65. A(C 8,C 9,H 23) 116.76 -0.000099 0.13 116.89
66. A(C 0,C 9,H 23) 118.93 -0.000276 -0.04 118.89
67. D(C 6,C 1,C 0,H 10) 159.27 0.000303 4.31 163.58
68. D(C 6,C 1,C 0,C 9) -21.31 0.000013 4.07 -17.23
69. D(C 2,C 1,C 0,H 10) 31.98 -0.001066 5.11 37.09
70. D(H 11,C 1,C 0,C 9) 94.72 -0.000005 5.07 99.80
71. D(C 2,C 1,C 0,C 9) -148.60 -0.001357 4.88 -143.72
72. D(C 3,C 2,C 1,C 6) -114.16 -0.000670 2.85 -111.31
73. D(C 3,C 2,C 1,C 0) 12.46 0.000008 2.73 15.19
74. D(H 12,C 2,C 1,C 6) 64.02 -0.000552 2.57 66.59
75. D(C 3,C 2,C 1,H 11) 131.09 0.000066 2.33 133.42
76. D(H 12,C 2,C 1,C 0) -169.35 0.000126 2.46 -166.90
77. D(H 13,C 3,C 2,H 12) -178.40 0.000099 0.07 -178.32
78. D(H 13,C 3,C 2,C 1) -0.27 0.000206 -0.21 -0.48
79. D(C 4,C 3,C 2,H 12) 1.24 0.000089 0.07 1.31
80. D(C 4,C 3,C 2,C 1) 179.37 0.000196 -0.21 179.16
81. D(C 5,C 4,C 3,C 2) -179.72 0.000018 -0.01 -179.74
82. D(H 14,C 4,C 3,H 13) 179.85 -0.000017 0.05 179.90
83. D(H 14,C 4,C 3,C 2) 0.20 -0.000009 0.06 0.26
84. D(C 5,C 4,C 3,H 13) -0.07 0.000009 -0.02 -0.09
85. D(H 16,C 5,C 4,H 14) 179.98 0.000003 -0.04 179.94
86. D(H 16,C 5,C 4,C 3) -0.11 -0.000024 0.03 -0.07
87. D(H 15,C 5,C 4,H 14) -0.09 -0.000010 -0.02 -0.12
88. D(H 15,C 5,C 4,C 3) 179.82 -0.000037 0.05 179.88
89. D(H 17,C 6,C 1,H 11) 56.23 -0.000728 -2.94 53.29
90. D(H 17,C 6,C 1,C 2) -57.34 0.000977 -3.26 -60.59
91. D(H 17,C 6,C 1,C 0) 173.26 -0.000145 -2.47 170.78
92. D(C 7,C 6,C 1,H 11) -67.19 -0.000625 -3.29 -70.48
93. D(C 7,C 6,C 1,C 2) 179.23 0.001079 -3.60 175.63
94. D(C 7,C 6,C 1,C 0) 49.83 -0.000043 -2.82 47.01
95. D(C 8,C 7,C 6,H 18) 64.43 0.000957 -2.61 61.82
96. D(C 8,C 7,C 6,H 17) 179.67 -0.001148 -2.04 177.63
97. D(C 8,C 7,C 6,C 1) -56.42 -0.000168 -2.39 -58.81
98. D(H 19,C 7,C 6,H 18) -57.55 0.001397 -2.54 -60.10
99. D(H 19,C 7,C 6,H 17) 57.69 -0.000708 -1.97 55.72
100. D(H 19,C 7,C 6,C 1) -178.40 0.000272 -2.33 -180.73
101. D(H 21,C 8,C 7,H 20) 145.17 -0.001392 7.04 152.20
102. D(H 21,C 8,C 7,H 19) 29.52 -0.000729 6.53 36.05
103. D(H 21,C 8,C 7,C 6) -92.52 -0.000419 6.55 -85.97
104. D(C 9,C 8,C 7,H 20) -90.66 -0.001379 6.72 -83.94
105. D(C 9,C 8,C 7,H 19) 153.70 -0.000716 6.21 159.90
106. D(C 9,C 8,C 7,C 6) 31.66 -0.000406 6.23 37.89
107. D(H 23,C 9,C 8,H 21) -58.78 0.000702 -6.07 -64.85
108. D(H 23,C 9,C 8,C 7) 175.95 0.000112 -5.49 170.46
109. D(C 0,C 9,C 8,H 22) -124.48 0.000992 -5.79 -130.27
110. D(C 0,C 9,C 8,H 21) 122.62 0.000689 -6.02 116.61
111. D(C 0,C 9,C 8,C 7) -2.65 0.000099 -5.43 -8.08
112. D(H 23,C 9,C 0,H 10) -1.57 -0.000203 -0.26 -1.83
113. D(H 23,C 9,C 0,C 1) 179.03 0.000110 0.04 179.07
114. D(C 8,C 9,C 0,H 10) 177.00 -0.000188 -0.31 176.70
115. D(C 8,C 9,C 0,C 1) -2.40 0.000125 -0.00 -2.40
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.476 %)
Internal coordinates : 0.000 s ( 0.562 %)
B/P matrices and projection : 0.001 s (27.173 %)
Hessian update/contruction : 0.000 s ( 6.507 %)
Making the step : 0.002 s (51.102 %)
Converting the step to Cartesian: 0.000 s ( 2.637 %)
Storing new data : 0.000 s ( 0.540 %)
Checking convergence : 0.000 s ( 0.713 %)
Final printing : 0.000 s (10.268 %)
Total time : 0.005 s
Time for energy+gradient : 6.553 s
Time for complete geometry iter : 7.111 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.648232 -1.006259 0.915862
C 0.312931 -0.764702 -0.534075
C -1.129574 -0.424771 -0.799791
C -2.058825 -0.041429 0.105583
C -3.434792 0.288229 -0.234208
C -4.380223 0.678032 0.648000
C 1.247128 0.297129 -1.141236
C 2.712899 0.033579 -0.794257
C 2.943851 0.011600 0.725362
C 1.815324 -0.636685 1.478020
H -0.117746 -1.526198 1.514379
H 0.491337 -1.719961 -1.093052
H -1.425511 -0.470953 -1.864921
H -1.775136 0.037699 1.168965
H -3.709469 0.207857 -1.301577
H -5.406451 0.917094 0.333872
H -4.163157 0.774530 1.724474
H 1.108189 0.351200 -2.241463
H 0.944433 1.296984 -0.756599
H 3.354872 0.810969 -1.258343
H 3.035745 -0.938798 -1.225176
H 3.120091 1.039236 1.122390
H 3.887338 -0.532828 0.956400
H 1.978513 -0.835645 2.551388
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.224981 -1.901553 1.730728
1 C 6.0000 0 12.011 0.591354 -1.445078 -1.009255
2 C 6.0000 0 12.011 -2.134586 -0.802702 -1.511386
3 C 6.0000 0 12.011 -3.890616 -0.078290 0.199523
4 C 6.0000 0 12.011 -6.490816 0.544675 -0.442589
5 C 6.0000 0 12.011 -8.277423 1.281295 1.224542
6 C 6.0000 0 12.011 2.356731 0.561492 -2.156623
7 C 6.0000 0 12.011 5.126637 0.063454 -1.500928
8 C 6.0000 0 12.011 5.563071 0.021921 1.370736
9 C 6.0000 0 12.011 3.430465 -1.203161 2.793053
10 H 1.0000 0 1.008 -0.222508 -2.884097 2.861761
11 H 1.0000 0 1.008 0.928492 -3.250255 -2.065570
12 H 1.0000 0 1.008 -2.693825 -0.889971 -3.524190
13 H 1.0000 0 1.008 -3.354521 0.071240 2.209025
14 H 1.0000 0 1.008 -7.009881 0.392793 -2.459623
15 H 1.0000 0 1.008 -10.216713 1.733056 0.630926
16 H 1.0000 0 1.008 -7.867226 1.463650 3.258783
17 H 1.0000 0 1.008 2.094174 0.663671 -4.235751
18 H 1.0000 0 1.008 1.784720 2.450944 -1.429765
19 H 1.0000 0 1.008 6.339789 1.532509 -2.377923
20 H 1.0000 0 1.008 5.736726 -1.774070 -2.315248
21 H 1.0000 0 1.008 5.896117 1.963871 2.121010
22 H 1.0000 0 1.008 7.346003 -1.006899 1.807334
23 H 1.0000 0 1.008 3.738848 -1.579140 4.821424
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507677719010 0.00000000 0.00000000
C 2 1 0 1.505649285070 114.76905032 0.00000000
C 3 2 1 1.352834224615 127.15351235 15.16886289
C 4 3 2 1.455134665009 123.87898903 179.15665140
C 5 4 3 1.350583877175 125.08470679 180.26249000
C 2 1 3 1.539107940853 110.78895442 126.49185010
C 7 2 1 1.529162534540 111.92512435 46.99506870
C 8 7 2 1.537225929166 111.76397360 301.26123814
C 1 2 3 1.347111324734 123.37012978 216.28064612
H 1 2 3 1.102398732620 116.30620455 37.11717198
H 2 1 3 1.121072707836 107.91476598 243.48408208
H 3 2 1 1.106441906637 114.62746594 193.07723943
H 4 3 2 1.103414556478 119.25395216 359.52219076
H 5 4 3 1.105071428865 116.36608651 0.25616334
H 6 5 4 1.099531978799 121.97059292 179.87811312
H 6 5 4 1.102372927589 121.68734541 359.92967914
H 7 2 1 1.110282776297 110.39918695 170.76740767
H 7 2 1 1.113229939576 108.55994375 285.77099251
H 8 7 2 1.109882781660 109.80617287 179.33329988
H 8 7 2 1.111501851980 109.95145675 62.56859314
H 9 8 7 1.115673304242 111.24469417 274.03678368
H 9 8 7 1.113529720403 109.83985929 159.38803713
H 10 1 2 1.103782038950 118.97611238 179.06148995
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.849097987143 0.00000000 0.00000000
C 2 1 0 2.845264802516 114.76905032 0.00000000
C 3 2 1 2.556486189118 127.15351235 15.16886289
C 4 3 2 2.749806004841 123.87898903 179.15665140
C 5 4 3 2.552233648751 125.08470679 180.26249000
C 2 1 3 2.908492498756 110.78895442 126.49185010
C 7 2 1 2.889698404534 111.92512435 46.99506870
C 8 7 2 2.904936012087 111.76397360 301.26123814
C 1 2 3 2.545671475651 123.37012978 216.28064612
H 1 2 3 2.083231695033 116.30620455 37.11717198
H 2 1 3 2.118520394023 107.91476598 243.48408208
H 3 2 1 2.090872186638 114.62746594 193.07723943
H 4 3 2 2.085151323925 119.25395216 359.52219076
H 5 4 3 2.088282358977 116.36608651 0.25616334
H 6 5 4 2.077814315418 121.97059292 179.87811312
H 6 5 4 2.083182930593 121.68734541 359.92967914
H 7 2 1 2.098130378412 110.39918695 170.76740767
H 7 2 1 2.103699709881 108.55994375 285.77099251
H 8 7 2 2.097374498091 109.80617287 179.33329988
H 8 7 2 2.100434097588 109.95145675 62.56859314
H 9 8 7 2.108316999944 111.24469417 274.03678368
H 9 8 7 2.104266213543 109.83985929 159.38803713
H 10 1 2 2.085845765158 118.97611238 179.06148995
************************************************************
* 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 ... 4608
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11520
la=0 lb=0: 1540 shell pairs
la=1 lb=0: 1729 shell pairs
la=1 lb=1: 513 shell pairs
la=2 lb=0: 499 shell pairs
la=2 lb=1: 283 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.51
MB left = 4086.49
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.854813531273 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.242e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104771
Total number of batches ... 1649
Average number of points per batch ... 63
Average number of grid points per atom ... 4365
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6182942206187931 0.00e+00 1.07e-03 1.11e-02 4.11e-02 0.700 0.2
2 -388.6212709258016389 -2.98e-03 1.01e-03 1.01e-02 3.19e-02 0.700 0.2
***Turning on AO-DIIS***
3 -388.6235784924337509 -2.31e-03 7.92e-04 7.61e-03 2.31e-02 0.700 0.2
4 -388.6252201204496828 -1.64e-03 1.96e-03 1.82e-02 1.65e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6290649947782754 -3.84e-03 8.30e-05 6.39e-04 4.14e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6290675713148062 -2.58e-06 7.19e-05 6.10e-04 1.74e-04 0.2
7 -388.6290681932103439 -6.22e-07 3.10e-05 2.63e-04 5.09e-05 0.1
8 -388.6290680569865685 1.36e-07 2.28e-05 1.87e-04 1.14e-04 0.1
9 -388.6290682484547574 -1.91e-07 1.62e-05 1.23e-04 3.19e-05 0.2
10 -388.6290682125323315 3.59e-08 1.07e-05 7.08e-05 3.97e-05 0.1
11 -388.6290682665751888 -5.40e-08 5.87e-06 7.73e-05 1.03e-05 0.1
12 -388.6290682606131099 5.96e-09 4.14e-06 5.00e-05 2.05e-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 : -388.62906827143917 Eh -10575.13458 eV
Components:
Nuclear Repulsion : 485.85481353127255 Eh 13220.78161 eV
Electronic Energy : -874.48388180271172 Eh -23795.91618 eV
One Electron Energy: -1485.89556572125412 Eh -40433.27393 eV
Two Electron Energy: 611.41168391854239 Eh 16637.35775 eV
Virial components:
Potential Energy : -772.57597912813276 Eh -21022.86117 eV
Kinetic Energy : 383.94691085669365 Eh 10447.72660 eV
Virial Ratio : 2.01219480423556
DFT components:
N(Alpha) : 37.000005823090 electrons
N(Beta) : 37.000005823090 electrons
N(Total) : 74.000011646180 electrons
E(X) : -56.331350158277 Eh
E(C) : -2.427497993127 Eh
E(XC) : -58.758848151405 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.9621e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.0031e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.1378e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.1379e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.0480e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.3780e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023080055
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.652148326372
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000000247 -0.000262923 0.000304569
2 C : -0.000042020 -0.000166738 -0.000161628
3 C : -0.000231268 -0.000102945 -0.000255878
4 C : -0.000368644 0.000027619 0.000031876
5 C : -0.000322256 0.000072626 -0.000035805
6 C : -0.000305705 0.000102649 0.000120544
7 C : 0.000140600 0.000170862 -0.000341641
8 C : 0.000372708 0.000089369 -0.000201724
9 C : 0.000388554 0.000087971 0.000171163
10 C : 0.000251002 -0.000107316 0.000447435
11 H : -0.000005938 -0.000098037 0.000114835
12 H : -0.000028912 -0.000089578 -0.000065664
13 H : -0.000062251 -0.000023245 -0.000090546
14 H : -0.000101321 0.000021314 0.000039951
15 H : -0.000073082 0.000016354 -0.000013087
16 H : -0.000055698 0.000018351 0.000013260
17 H : -0.000069802 0.000025137 0.000031478
18 H : 0.000036393 0.000048389 -0.000135758
19 H : 0.000044734 0.000098050 -0.000076918
20 H : 0.000092662 0.000050935 -0.000062335
21 H : 0.000107922 -0.000003743 -0.000069290
22 H : 0.000094312 0.000052015 0.000060082
23 H : 0.000105019 -0.000001370 0.000045549
24 H : 0.000032745 -0.000025746 0.000129534
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 ... 0.0013132219
RMS gradient ... 0.0001547647
MAX gradient ... 0.0004474346
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001471259 0.000195430 0.001164696
2 C : 0.002307320 0.003466766 0.001737063
3 C : -0.001097980 -0.000211644 0.002318456
4 C : 0.002378651 -0.001087350 -0.001097755
5 C : -0.001195241 0.000229073 0.001150312
6 C : 0.001796386 -0.000906251 -0.002834997
7 C : -0.001170364 -0.004530899 0.003216601
8 C : -0.002110857 -0.001844756 -0.001303045
9 C : -0.001793835 0.000218155 -0.000584920
10 C : -0.000290651 0.000852226 -0.002139330
11 H : -0.000641971 -0.000005867 -0.001529863
12 H : -0.001420307 -0.000294308 -0.000933280
13 H : 0.000513091 0.000128166 -0.000079597
14 H : 0.000097482 0.000127381 -0.001020623
15 H : -0.000541415 0.000228618 0.000603552
16 H : 0.000391593 0.000067421 0.001040480
17 H : -0.001038348 0.000234579 -0.000211832
18 H : 0.000057568 0.001293668 0.000250965
19 H : -0.000071835 0.000862689 -0.001363345
20 H : -0.000433339 0.000921342 0.000641937
21 H : 0.001361758 0.000408979 0.000581856
22 H : 0.001537564 -0.000207212 0.000526324
23 H : 0.000066045 -0.000472937 -0.000052695
24 H : -0.000172572 0.000326731 -0.000080961
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001027131 -0.0004286869 0.0000629530
Norm of the Cartesian gradient ... 0.0112116400
RMS gradient ... 0.0013213044
MAX gradient ... 0.0045308990
-------
TIMINGS
-------
Total SCF gradient time .... 0.981 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.044 sec ( 4.5%)
RI-J Coulomb gradient .... 0.235 sec ( 23.9%)
XC gradient .... 0.661 sec ( 67.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 115
Current Energy .... -388.652148326 Eh
Current gradient norm .... 0.011211640 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 .... 0.922937974
Lowest eigenvalues of augmented Hessian:
-0.000888949 0.003168616 0.013830381 0.016944332 0.020634302
Length of the computed step .... 0.417090533
The final length of the internal step .... 0.417090533
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0388938928
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1054227912 RMS(Int)= 0.0386839724
Iter 5: RMS(Cart)= 0.0000008419 RMS(Int)= 0.0000006113
done
Storing new coordinates .... done
The predicted energy change is .... -0.000521797
Previously predicted energy change .... -0.000908927
Actually observed energy change .... -0.001009662
Ratio of predicted to observed change .... 1.110829220
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0010096623 0.0000050000 NO
RMS gradient 0.0007883769 0.0001000000 NO
MAX gradient 0.0033563321 0.0003000000 NO
RMS step 0.0388938928 0.0020000000 NO
MAX step 0.1273140377 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0055 Max(Angles) 0.84
Max(Dihed) 7.29 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5077 -0.001733 -0.0004 1.5073
2. B(C 2,C 1) 1.5056 -0.001499 0.0020 1.5077
3. B(C 3,C 2) 1.3528 -0.003180 -0.0003 1.3526
4. B(C 4,C 3) 1.4551 0.000574 0.0008 1.4560
5. B(C 5,C 4) 1.3506 -0.002281 0.0002 1.3508
6. B(C 6,C 1) 1.5391 -0.003356 0.0045 1.5437
7. B(C 7,C 6) 1.5292 -0.001110 0.0020 1.5312
8. B(C 8,C 7) 1.5372 -0.000961 -0.0055 1.5317
9. B(C 9,C 8) 1.5034 -0.001183 0.0009 1.5043
10. B(C 9,C 0) 1.3471 -0.001284 0.0008 1.3479
11. B(H 10,C 0) 1.1024 -0.000383 0.0004 1.1028
12. B(H 11,C 1) 1.1211 0.000490 -0.0013 1.1198
13. B(H 12,C 2) 1.1064 -0.000067 -0.0001 1.1063
14. B(H 13,C 3) 1.1034 -0.000947 0.0003 1.1038
15. B(H 14,C 4) 1.1051 -0.000469 -0.0001 1.1050
16. B(H 15,C 5) 1.0995 -0.000650 0.0002 1.0998
17. B(H 16,C 5) 1.1024 -0.000386 -0.0001 1.1023
18. B(H 17,C 6) 1.1103 -0.000192 -0.0006 1.1096
19. B(H 18,C 6) 1.1132 0.000324 -0.0006 1.1127
20. B(H 19,C 7) 1.1099 0.000127 -0.0000 1.1099
21. B(H 20,C 7) 1.1115 -0.000187 0.0005 1.1120
22. B(H 21,C 8) 1.1157 0.000237 0.0007 1.1164
23. B(H 22,C 8) 1.1135 0.000277 -0.0004 1.1131
24. B(H 23,C 9) 1.1038 -0.000165 -0.0001 1.1037
25. A(C 1,C 0,H 10) 116.31 -0.001623 -0.16 116.15
26. A(C 1,C 0,C 9) 123.37 -0.000106 0.32 123.69
27. A(C 9,C 0,H 10) 120.32 0.001725 -0.16 120.16
28. A(C 0,C 1,H 11) 107.91 0.000522 -0.29 107.62
29. A(C 0,C 1,C 2) 114.77 0.000312 -0.58 114.19
30. A(C 2,C 1,C 6) 110.86 0.000214 -0.61 110.25
31. A(C 6,C 1,H 11) 107.13 0.000256 0.37 107.50
32. A(C 2,C 1,H 11) 104.88 -0.001430 0.78 105.66
33. A(C 0,C 1,C 6) 110.79 0.000060 0.38 111.17
34. A(C 3,C 2,H 12) 118.19 -0.000052 0.19 118.37
35. A(C 1,C 2,H 12) 114.63 -0.000999 0.40 115.02
36. A(C 1,C 2,C 3) 127.15 0.001055 -0.59 126.56
37. A(C 2,C 3,C 4) 123.88 -0.000348 0.08 123.96
38. A(C 4,C 3,H 13) 116.87 0.000474 0.11 116.98
39. A(C 2,C 3,H 13) 119.25 -0.000125 -0.19 119.06
40. A(C 5,C 4,H 14) 118.55 -0.001132 0.20 118.75
41. A(C 3,C 4,H 14) 116.37 0.000340 0.05 116.41
42. A(C 3,C 4,C 5) 125.08 0.000792 -0.25 124.83
43. A(H 15,C 5,H 16) 116.34 -0.001334 0.29 116.63
44. A(C 4,C 5,H 16) 121.69 0.000773 -0.12 121.57
45. A(C 4,C 5,H 15) 121.97 0.000560 -0.17 121.80
46. A(C 1,C 6,C 7) 111.93 0.000306 -0.36 111.56
47. A(C 7,C 6,H 18) 109.70 0.000523 -0.45 109.25
48. A(C 1,C 6,H 18) 108.56 0.000341 -0.04 108.52
49. A(C 7,C 6,H 17) 110.68 -0.000354 0.61 111.29
50. A(C 1,C 6,H 17) 110.40 0.000337 -0.58 109.82
51. A(H 17,C 6,H 18) 105.34 -0.001223 0.84 106.18
52. A(C 6,C 7,H 19) 109.81 -0.000087 0.41 110.22
53. A(C 8,C 7,H 20) 109.09 -0.000881 0.07 109.16
54. A(C 6,C 7,H 20) 109.95 0.001061 -0.38 109.57
55. A(C 8,C 7,H 19) 109.66 -0.000372 0.44 110.11
56. A(C 6,C 7,C 8) 111.76 0.000031 -0.75 111.02
57. A(H 19,C 7,H 20) 106.42 0.000251 0.24 106.65
58. A(H 21,C 8,H 22) 104.04 0.000144 0.13 104.17
59. A(C 7,C 8,C 9) 112.85 -0.000830 -0.48 112.37
60. A(C 9,C 8,H 22) 108.74 -0.000361 0.50 109.24
61. A(C 7,C 8,H 22) 109.84 0.000092 0.42 110.26
62. A(C 9,C 8,H 21) 109.73 0.000204 -0.00 109.73
63. A(C 7,C 8,H 21) 111.24 0.000809 -0.49 110.75
64. A(C 0,C 9,C 8) 124.04 0.000409 -0.29 123.74
65. A(C 8,C 9,H 23) 116.97 -0.000183 0.22 117.19
66. A(C 0,C 9,H 23) 118.98 -0.000226 0.07 119.05
67. D(C 6,C 1,C 0,H 10) 163.61 0.000164 3.30 166.91
68. D(C 6,C 1,C 0,C 9) -17.23 -0.000076 3.14 -14.09
69. D(C 2,C 1,C 0,H 10) 37.12 -0.000435 4.26 41.38
70. D(H 11,C 1,C 0,C 9) 99.76 0.000575 3.65 103.41
71. D(C 2,C 1,C 0,C 9) -143.72 -0.000675 4.10 -139.62
72. D(C 3,C 2,C 1,C 6) -111.28 -0.000413 2.56 -108.73
73. D(C 3,C 2,C 1,C 0) 15.17 0.000108 2.10 17.27
74. D(H 12,C 2,C 1,C 6) 66.62 -0.000291 2.16 68.79
75. D(C 3,C 2,C 1,H 11) 133.41 -0.000032 1.99 135.40
76. D(H 12,C 2,C 1,C 0) -166.92 0.000229 1.71 -165.22
77. D(H 13,C 3,C 2,H 12) -178.32 0.000206 -0.19 -178.51
78. D(H 13,C 3,C 2,C 1) -0.48 0.000315 -0.59 -1.07
79. D(C 4,C 3,C 2,H 12) 1.31 0.000211 -0.20 1.11
80. D(C 4,C 3,C 2,C 1) 179.16 0.000320 -0.60 178.56
81. D(C 5,C 4,C 3,C 2) -179.74 -0.000002 0.05 -179.69
82. D(H 14,C 4,C 3,H 13) 179.90 -0.000008 0.08 179.98
83. D(H 14,C 4,C 3,C 2) 0.26 -0.000010 0.09 0.34
84. D(C 5,C 4,C 3,H 13) -0.10 0.000001 0.04 -0.06
85. D(H 16,C 5,C 4,H 14) 179.94 -0.000015 0.01 179.94
86. D(H 16,C 5,C 4,C 3) -0.07 -0.000024 0.04 -0.03
87. D(H 15,C 5,C 4,H 14) -0.12 -0.000017 0.01 -0.11
88. D(H 15,C 5,C 4,C 3) 179.88 -0.000025 0.05 179.93
89. D(H 17,C 6,C 1,H 11) 53.29 -0.000611 -2.19 51.10
90. D(H 17,C 6,C 1,C 2) -60.60 0.000831 -3.01 -63.61
91. D(H 17,C 6,C 1,C 0) 170.77 0.000198 -2.08 168.68
92. D(C 7,C 6,C 1,H 11) -70.48 -0.000620 -2.32 -72.80
93. D(C 7,C 6,C 1,C 2) 175.62 0.000823 -3.14 172.48
94. D(C 7,C 6,C 1,C 0) 47.00 0.000190 -2.21 44.78
95. D(C 8,C 7,C 6,H 18) 61.83 0.000610 -2.87 58.96
96. D(C 8,C 7,C 6,H 17) 177.65 -0.000773 -1.72 175.93
97. D(C 8,C 7,C 6,C 1) -58.74 -0.000375 -2.26 -61.00
98. D(H 19,C 7,C 6,H 18) -60.10 0.001121 -3.23 -63.33
99. D(H 19,C 7,C 6,H 17) 55.72 -0.000262 -2.09 53.63
100. D(H 19,C 7,C 6,C 1) 179.33 0.000136 -2.62 176.71
101. D(H 21,C 8,C 7,H 20) 152.23 -0.001132 7.29 159.53
102. D(H 21,C 8,C 7,H 19) 36.05 -0.000724 6.72 42.77
103. D(H 21,C 8,C 7,C 6) -85.96 -0.000377 6.37 -79.60
104. D(C 9,C 8,C 7,H 20) -83.93 -0.000865 6.55 -77.38
105. D(C 9,C 8,C 7,H 19) 159.89 -0.000457 5.97 165.86
106. D(C 9,C 8,C 7,C 6) 37.88 -0.000110 5.62 43.50
107. D(H 23,C 9,C 8,H 21) -64.85 0.000512 -5.72 -70.57
108. D(H 23,C 9,C 8,C 7) 170.48 -0.000096 -4.72 165.76
109. D(C 0,C 9,C 8,H 22) -130.21 0.000596 -5.55 -135.76
110. D(C 0,C 9,C 8,H 21) 116.59 0.000512 -5.96 110.63
111. D(C 0,C 9,C 8,C 7) -8.08 -0.000096 -4.96 -13.04
112. D(H 23,C 9,C 0,H 10) -1.81 -0.000243 -0.02 -1.83
113. D(H 23,C 9,C 0,C 1) 179.06 0.000033 0.14 179.20
114. D(C 8,C 9,C 0,H 10) 176.73 -0.000243 0.22 176.95
115. D(C 8,C 9,C 0,C 1) -2.40 0.000034 0.38 -2.02
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.645 %)
Internal coordinates : 0.000 s ( 0.738 %)
B/P matrices and projection : 0.001 s (39.305 %)
Hessian update/contruction : 0.000 s ( 9.742 %)
Making the step : 0.001 s (30.885 %)
Converting the step to Cartesian: 0.000 s ( 3.811 %)
Storing new data : 0.000 s ( 0.830 %)
Checking convergence : 0.000 s ( 1.199 %)
Final printing : 0.000 s (12.846 %)
Total time : 0.003 s
Time for energy+gradient : 6.339 s
Time for complete geometry iter : 6.929 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.646980 -1.081445 0.868136
C 0.318427 -0.810896 -0.578108
C -1.125090 -0.454804 -0.828283
C -2.025829 -0.046577 0.094476
C -3.402242 0.312640 -0.215874
C -4.314227 0.727926 0.689885
C 1.246760 0.273431 -1.165778
C 2.706606 0.037389 -0.768785
C 2.873009 0.083752 0.752858
C 1.780425 -0.664135 1.466741
H -0.094927 -1.669324 1.433923
H 0.499959 -1.756242 -1.150250
H -1.442437 -0.503809 -1.886951
H -1.714174 0.030324 1.150526
H -3.704090 0.232633 -1.275798
H -5.342507 0.988223 0.399455
H -4.063610 0.823593 1.759066
H 1.130001 0.313203 -2.268537
H 0.918181 1.265060 -0.782716
H 3.362346 0.793233 -1.248894
H 3.039084 -0.955821 -1.142460
H 2.908184 1.138918 1.115792
H 3.860078 -0.338533 1.046857
H 1.939089 -0.892833 2.534719
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.222615 -2.043635 1.640539
1 C 6.0000 0 12.011 0.601739 -1.532371 -1.092467
2 C 6.0000 0 12.011 -2.126112 -0.859456 -1.565229
3 C 6.0000 0 12.011 -3.828261 -0.088018 0.178533
4 C 6.0000 0 12.011 -6.429305 0.590805 -0.407943
5 C 6.0000 0 12.011 -8.152707 1.375581 1.303694
6 C 6.0000 0 12.011 2.356035 0.516710 -2.203001
7 C 6.0000 0 12.011 5.114744 0.070655 -1.452793
8 C 6.0000 0 12.011 5.429200 0.158269 1.422696
9 C 6.0000 0 12.011 3.364516 -1.255033 2.771738
10 H 1.0000 0 1.008 -0.179385 -3.154565 2.709722
11 H 1.0000 0 1.008 0.944785 -3.318816 -2.173658
12 H 1.0000 0 1.008 -2.725811 -0.952062 -3.565820
13 H 1.0000 0 1.008 -3.239319 0.057304 2.174180
14 H 1.0000 0 1.008 -6.999715 0.439612 -2.410910
15 H 1.0000 0 1.008 -10.095874 1.867472 0.754860
16 H 1.0000 0 1.008 -7.679109 1.556365 3.324153
17 H 1.0000 0 1.008 2.135392 0.591867 -4.286914
18 H 1.0000 0 1.008 1.735110 2.390618 -1.479120
19 H 1.0000 0 1.008 6.353914 1.498993 -2.360067
20 H 1.0000 0 1.008 5.743036 -1.806239 -2.158937
21 H 1.0000 0 1.008 5.495672 2.152244 2.108541
22 H 1.0000 0 1.008 7.294490 -0.639734 1.978273
23 H 1.0000 0 1.008 3.664347 -1.687209 4.789924
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507569594955 0.00000000 0.00000000
C 2 1 0 1.507689657433 114.21914746 0.00000000
C 3 2 1 1.352576780567 126.56100362 17.26008745
C 4 3 2 1.455976134915 123.95872847 178.55363337
C 5 4 3 1.350769501334 124.83294270 180.31120935
C 2 1 3 1.543672146527 111.11287789 125.53601126
C 7 2 1 1.531165989609 111.49237124 44.77773864
C 8 7 2 1.531416470906 110.88857156 299.06302665
C 1 2 3 1.348025788555 123.62022589 220.38548129
H 1 2 3 1.102788419460 116.18248926 41.37975119
H 2 1 3 1.119812103587 107.65669187 243.02095474
H 3 2 1 1.106294444607 115.02244737 194.77185798
H 4 3 2 1.103759984475 119.06020969 358.92708679
H 5 4 3 1.104967669283 116.41362648 0.34273212
H 6 5 4 1.099756512765 121.80052771 179.92567379
H 6 5 4 1.102319630379 121.57226311 359.97368220
H 7 2 1 1.109636200764 109.89114296 168.69094332
H 7 2 1 1.112667749548 108.50368712 284.41918876
H 8 7 2 1.109864979291 110.25295208 176.75801365
H 8 7 2 1.112043502160 109.60990636 59.67040011
H 9 8 7 1.116393011772 110.79702836 280.42032654
H 9 8 7 1.113133015247 110.32233575 165.59477037
H 10 1 2 1.103654781632 119.10651434 179.20784825
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.848893662292 0.00000000 0.00000000
C 2 1 0 2.849120547493 114.21914746 0.00000000
C 3 2 1 2.555999690373 126.56100362 17.26008745
C 4 3 2 2.751396152514 123.95872847 178.55363337
C 5 4 3 2.552584427575 124.83294270 180.31120935
C 2 1 3 2.917117597498 111.11287789 125.53601126
C 7 2 1 2.893484385936 111.49237124 44.77773864
C 8 7 2 2.893957726988 110.88857156 299.06302665
C 1 2 3 2.547399561833 123.62022589 220.38548129
H 1 2 3 2.083968096439 116.18248926 41.37975119
H 2 1 3 2.116138197229 107.65669187 243.02095474
H 3 2 1 2.090593523785 115.02244737 194.77185798
H 4 3 2 2.085804088239 119.06020969 358.92708679
H 5 4 3 2.088086281782 116.41362648 0.34273212
H 6 5 4 2.078238623122 121.80052771 179.92567379
H 6 5 4 2.083082213462 121.57226311 359.97368220
H 7 2 1 2.096908527729 109.89114296 168.69094332
H 7 2 1 2.102637324692 108.50368712 284.41918876
H 8 7 2 2.097340856490 110.25295208 176.75801365
H 8 7 2 2.101457668090 109.60990636 59.67040011
H 9 8 7 2.109677050072 110.79702836 280.42032654
H 9 8 7 2.103516549443 110.32233575 165.59477037
H 10 1 2 2.085605283677 119.10651434 179.20784825
************************************************************
* 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 ... 4621
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11547
la=0 lb=0: 1540 shell pairs
la=1 lb=0: 1738 shell pairs
la=1 lb=1: 513 shell pairs
la=2 lb=0: 502 shell pairs
la=2 lb=1: 283 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.52
MB left = 4086.48
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.936163667613 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.466e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104769
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4365
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6209354335613853 0.00e+00 9.55e-04 1.04e-02 3.75e-02 0.700 0.2
2 -388.6233180460618541 -2.38e-03 8.96e-04 9.48e-03 2.90e-02 0.700 0.2
***Turning on AO-DIIS***
3 -388.6251611799129932 -1.84e-03 7.04e-04 7.15e-03 2.11e-02 0.700 0.2
4 -388.6264714706707082 -1.31e-03 1.75e-03 1.71e-02 1.50e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6295397902148352 -3.07e-03 7.19e-05 5.01e-04 3.58e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6295416786389296 -1.89e-06 6.18e-05 4.87e-04 1.45e-04 0.2
7 -388.6295421520565014 -4.73e-07 1.80e-05 1.64e-04 2.01e-05 0.1
8 -388.6295421268758901 2.52e-08 1.20e-05 8.60e-05 2.57e-05 0.1
9 -388.6295421795516631 -5.27e-08 7.58e-06 8.39e-05 1.94e-05 0.1
10 -388.6295421587833516 2.08e-08 5.54e-06 6.59e-05 4.66e-05 0.1
11 -388.6295421792860907 -2.05e-08 1.44e-06 9.30e-06 1.53e-06 0.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62954218389063 Eh -10575.14747 eV
Components:
Nuclear Repulsion : 486.93616366761250 Eh 13250.20664 eV
Electronic Energy : -875.56570585150314 Eh -23825.35411 eV
One Electron Energy: -1488.06716646840778 Eh -40492.36619 eV
Two Electron Energy: 612.50146061690464 Eh 16667.01208 eV
Virial components:
Potential Energy : -772.57092004003255 Eh -21022.72351 eV
Kinetic Energy : 383.94137785614191 Eh 10447.57604 eV
Virial Ratio : 2.01221062536663
DFT components:
N(Alpha) : 37.000027484250 electrons
N(Beta) : 37.000027484250 electrons
N(Total) : 74.000054968500 electrons
E(X) : -56.330033174571 Eh
E(C) : -2.427559826449 Eh
E(XC) : -58.757593001020 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.0503e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.2975e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4368e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.5792e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5275e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.1982e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023167785
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.652709968821
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000004888 -0.000284823 0.000291302
2 C : -0.000037876 -0.000177829 -0.000172431
3 C : -0.000238497 -0.000108988 -0.000265526
4 C : -0.000379780 0.000030750 0.000030017
5 C : -0.000326191 0.000078939 -0.000030659
6 C : -0.000301952 0.000110306 0.000127131
7 C : 0.000149026 0.000167157 -0.000344998
8 C : 0.000377385 0.000093771 -0.000191814
9 C : 0.000381123 0.000111614 0.000181094
10 C : 0.000256364 -0.000112118 0.000449393
11 H : -0.000006154 -0.000107603 0.000110581
12 H : -0.000027408 -0.000092163 -0.000069240
13 H : -0.000063811 -0.000024285 -0.000091983
14 H : -0.000105777 0.000021470 0.000040119
15 H : -0.000073211 0.000017735 -0.000011988
16 H : -0.000054767 0.000019716 0.000014588
17 H : -0.000069165 0.000027023 0.000033150
18 H : 0.000038086 0.000046954 -0.000137749
19 H : 0.000047995 0.000095382 -0.000079288
20 H : 0.000094355 0.000051124 -0.000061081
21 H : 0.000107879 -0.000001132 -0.000063178
22 H : 0.000092054 0.000058804 0.000062430
23 H : 0.000102640 0.000006854 0.000049196
24 H : 0.000032793 -0.000028658 0.000130936
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 ... 0.0013321091
RMS gradient ... 0.0001569906
MAX gradient ... 0.0004493935
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000218386 0.000275992 0.000111984
2 C : 0.002542149 0.000954344 0.001445710
3 C : -0.001731517 0.001029976 0.002323982
4 C : 0.003060387 -0.001183365 -0.000827616
5 C : -0.001947691 0.000461463 0.000351426
6 C : 0.001793131 -0.000862817 -0.002017073
7 C : -0.001567852 -0.001522777 0.001412293
8 C : -0.000391138 -0.001366183 0.001079913
9 C : -0.002607227 -0.000232437 -0.002060296
10 C : 0.000391410 0.000639779 -0.001637052
11 H : -0.000468135 -0.000130182 -0.001284975
12 H : -0.000983153 -0.000343085 -0.000250069
13 H : 0.000340993 0.000048226 -0.000051249
14 H : 0.000282516 0.000021620 -0.000904098
15 H : -0.000421249 0.000207302 0.000568489
16 H : 0.000359538 -0.000006646 0.000601987
17 H : -0.000741125 0.000184807 -0.000189532
18 H : -0.000362936 0.000273497 0.000335119
19 H : 0.000439831 0.000460367 -0.000254885
20 H : -0.000200899 0.000511395 0.000310893
21 H : 0.000482351 0.000109869 0.000416983
22 H : 0.001158655 0.000192857 0.000459570
23 H : 0.000342739 0.000057702 0.000159270
24 H : 0.000010837 0.000218297 -0.000100773
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0002152537 -0.0000303947 -0.0002624825
Norm of the Cartesian gradient ... 0.0087220619
RMS gradient ... 0.0010279049
MAX gradient ... 0.0030603866
-------
TIMINGS
-------
Total SCF gradient time .... 1.039 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.050 sec ( 4.8%)
RI-J Coulomb gradient .... 0.220 sec ( 21.2%)
XC gradient .... 0.726 sec ( 69.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 115
Current Energy .... -388.652709969 Eh
Current gradient norm .... 0.008722062 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 .... 0.993272520
Lowest eigenvalues of augmented Hessian:
-0.000192758 0.003161848 0.013830344 0.016860253 0.020122130
Length of the computed step .... 0.116584585
The final length of the internal step .... 0.116584585
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0108715686
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0278519462 RMS(Int)= 0.0108556615
done
Storing new coordinates .... done
The predicted energy change is .... -0.000097689
Previously predicted energy change .... -0.000521797
Actually observed energy change .... -0.000561642
Ratio of predicted to observed change .... 1.076361553
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005616424 0.0000050000 NO
RMS gradient 0.0006752253 0.0001000000 NO
MAX gradient 0.0035971297 0.0003000000 NO
RMS step 0.0108715686 0.0020000000 NO
MAX step 0.0409146011 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0044 Max(Angles) 0.50
Max(Dihed) 2.34 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5076 -0.002306 0.0023 1.5099
2. B(C 2,C 1) 1.5077 -0.000955 0.0011 1.5088
3. B(C 3,C 2) 1.3526 -0.003597 0.0018 1.3544
4. B(C 4,C 3) 1.4560 0.001047 -0.0009 1.4551
5. B(C 5,C 4) 1.3508 -0.002242 0.0013 1.3521
6. B(C 6,C 1) 1.5437 -0.002300 0.0044 1.5480
7. B(C 7,C 6) 1.5312 -0.000470 0.0012 1.5324
8. B(C 8,C 7) 1.5314 -0.002196 0.0007 1.5322
9. B(C 9,C 8) 1.5042 -0.001164 0.0013 1.5055
10. B(C 9,C 0) 1.3480 -0.000642 0.0005 1.3485
11. B(H 10,C 0) 1.1028 -0.000276 0.0003 1.1031
12. B(H 11,C 1) 1.1198 0.000258 -0.0008 1.1191
13. B(H 12,C 2) 1.1063 -0.000052 -0.0000 1.1062
14. B(H 13,C 3) 1.1038 -0.000784 0.0007 1.1045
15. B(H 14,C 4) 1.1050 -0.000445 0.0003 1.1053
16. B(H 15,C 5) 1.0998 -0.000496 0.0004 1.1002
17. B(H 16,C 5) 1.1023 -0.000337 0.0002 1.1025
18. B(H 17,C 6) 1.1096 -0.000284 -0.0000 1.1096
19. B(H 18,C 6) 1.1127 0.000191 -0.0005 1.1122
20. B(H 19,C 7) 1.1099 0.000096 -0.0001 1.1098
21. B(H 20,C 7) 1.1120 -0.000094 0.0003 1.1123
22. B(H 21,C 8) 1.1164 0.000372 -0.0003 1.1161
23. B(H 22,C 8) 1.1131 0.000322 -0.0006 1.1126
24. B(H 23,C 9) 1.1037 -0.000141 0.0000 1.1037
25. A(C 1,C 0,H 10) 116.18 -0.001151 0.19 116.38
26. A(C 1,C 0,C 9) 123.62 -0.000448 0.15 123.77
27. A(C 9,C 0,H 10) 120.19 0.001597 -0.35 119.84
28. A(C 0,C 1,H 11) 107.66 0.000160 -0.14 107.52
29. A(C 0,C 1,C 2) 114.22 0.000033 -0.16 114.06
30. A(C 2,C 1,C 6) 110.29 -0.000410 -0.10 110.19
31. A(C 6,C 1,H 11) 107.52 0.000499 -0.09 107.42
32. A(C 2,C 1,H 11) 105.65 -0.000643 0.50 106.15
33. A(C 0,C 1,C 6) 111.11 0.000362 0.00 111.11
34. A(C 3,C 2,H 12) 118.37 0.000225 -0.01 118.37
35. A(C 1,C 2,H 12) 115.02 -0.000418 0.19 115.21
36. A(C 1,C 2,C 3) 126.56 0.000195 -0.18 126.38
37. A(C 2,C 3,C 4) 123.96 -0.000344 0.07 124.02
38. A(C 4,C 3,H 13) 116.98 0.000670 -0.08 116.90
39. A(C 2,C 3,H 13) 119.06 -0.000326 0.01 119.07
40. A(C 5,C 4,H 14) 118.75 -0.000686 0.17 118.93
41. A(C 3,C 4,H 14) 116.41 0.000539 -0.08 116.34
42. A(C 3,C 4,C 5) 124.83 0.000147 -0.10 124.73
43. A(H 15,C 5,H 16) 116.63 -0.000836 0.26 116.89
44. A(C 4,C 5,H 16) 121.57 0.000647 -0.17 121.41
45. A(C 4,C 5,H 15) 121.80 0.000189 -0.10 121.70
46. A(C 1,C 6,C 7) 111.49 -0.000148 -0.12 111.37
47. A(C 7,C 6,H 18) 109.25 -0.000453 0.02 109.27
48. A(C 1,C 6,H 18) 108.50 0.000711 -0.20 108.30
49. A(C 7,C 6,H 17) 111.32 0.000234 0.09 111.40
50. A(C 1,C 6,H 17) 109.89 -0.000206 -0.15 109.74
51. A(H 17,C 6,H 18) 106.21 -0.000123 0.38 106.58
52. A(C 6,C 7,H 19) 110.25 0.000012 0.20 110.46
53. A(C 8,C 7,H 20) 109.17 -0.000507 0.04 109.21
54. A(C 6,C 7,H 20) 109.61 0.000619 -0.35 109.26
55. A(C 8,C 7,H 19) 110.18 -0.000208 0.27 110.45
56. A(C 6,C 7,C 8) 110.89 -0.000202 -0.14 110.75
57. A(H 19,C 7,H 20) 106.63 0.000306 -0.04 106.60
58. A(H 21,C 8,H 22) 104.17 -0.000420 0.27 104.44
59. A(C 7,C 8,C 9) 112.18 -0.000259 -0.20 111.99
60. A(C 9,C 8,H 22) 109.28 0.000019 0.25 109.53
61. A(C 7,C 8,H 22) 110.32 -0.000015 0.22 110.54
62. A(C 9,C 8,H 21) 109.79 0.000263 -0.18 109.60
63. A(C 7,C 8,H 21) 110.80 0.000403 -0.32 110.48
64. A(C 0,C 9,C 8) 123.63 0.000239 -0.14 123.50
65. A(C 8,C 9,H 23) 117.25 -0.000243 0.11 117.36
66. A(C 0,C 9,H 23) 119.11 0.000004 0.03 119.14
67. D(C 6,C 1,C 0,H 10) 166.92 -0.000085 0.57 167.48
68. D(C 6,C 1,C 0,C 9) -14.08 -0.000210 0.51 -13.56
69. D(C 2,C 1,C 0,H 10) 41.38 0.000144 0.83 42.21
70. D(H 11,C 1,C 0,C 9) 103.41 0.000693 0.34 103.75
71. D(C 2,C 1,C 0,C 9) -139.61 0.000019 0.78 -138.84
72. D(C 3,C 2,C 1,C 6) -108.71 -0.000095 0.68 -108.03
73. D(C 3,C 2,C 1,C 0) 17.26 0.000081 0.48 17.74
74. D(H 12,C 2,C 1,C 6) 68.80 -0.000022 0.47 69.27
75. D(C 3,C 2,C 1,H 11) 135.39 -0.000128 0.57 135.96
76. D(H 12,C 2,C 1,C 0) -165.23 0.000154 0.27 -164.96
77. D(H 13,C 3,C 2,H 12) -178.51 0.000187 -0.23 -178.74
78. D(H 13,C 3,C 2,C 1) -1.07 0.000248 -0.44 -1.52
79. D(C 4,C 3,C 2,H 12) 1.12 0.000197 -0.23 0.89
80. D(C 4,C 3,C 2,C 1) 178.55 0.000259 -0.45 178.11
81. D(C 5,C 4,C 3,C 2) -179.69 -0.000012 0.05 -179.64
82. D(H 14,C 4,C 3,H 13) 179.98 0.000007 0.02 179.99
83. D(H 14,C 4,C 3,C 2) 0.34 0.000000 0.02 0.36
84. D(C 5,C 4,C 3,H 13) -0.06 -0.000005 0.05 -0.01
85. D(H 16,C 5,C 4,H 14) 179.94 -0.000010 0.02 179.96
86. D(H 16,C 5,C 4,C 3) -0.03 0.000002 -0.01 -0.04
87. D(H 15,C 5,C 4,H 14) -0.11 -0.000007 0.02 -0.09
88. D(H 15,C 5,C 4,C 3) 179.93 0.000005 -0.02 179.91
89. D(H 17,C 6,C 1,H 11) 51.12 -0.000275 -0.47 50.65
90. D(H 17,C 6,C 1,C 2) -63.61 0.000424 -0.95 -64.56
91. D(H 17,C 6,C 1,C 0) 168.69 0.000420 -0.66 168.03
92. D(C 7,C 6,C 1,H 11) -72.79 -0.000324 -0.39 -73.18
93. D(C 7,C 6,C 1,C 2) 172.48 0.000375 -0.87 171.61
94. D(C 7,C 6,C 1,C 0) 44.78 0.000371 -0.58 44.20
95. D(C 8,C 7,C 6,H 18) 58.98 0.000013 -0.69 58.29
96. D(C 8,C 7,C 6,H 17) 175.96 -0.000279 -0.16 175.80
97. D(C 8,C 7,C 6,C 1) -60.94 -0.000483 -0.37 -61.31
98. D(H 19,C 7,C 6,H 18) -63.32 0.000405 -1.09 -64.42
99. D(H 19,C 7,C 6,H 17) 53.65 0.000113 -0.56 53.09
100. D(H 19,C 7,C 6,C 1) 176.76 -0.000091 -0.77 175.99
101. D(H 21,C 8,C 7,H 20) 159.55 -0.000540 2.34 161.90
102. D(H 21,C 8,C 7,H 19) 42.77 -0.000493 2.22 44.98
103. D(H 21,C 8,C 7,C 6) -79.58 -0.000229 1.85 -77.73
104. D(C 9,C 8,C 7,H 20) -77.36 -0.000089 1.72 -75.64
105. D(C 9,C 8,C 7,H 19) 165.86 -0.000041 1.59 167.45
106. D(C 9,C 8,C 7,C 6) 43.51 0.000222 1.23 44.74
107. D(H 23,C 9,C 8,H 21) -70.57 0.000316 -1.78 -72.35
108. D(H 23,C 9,C 8,C 7) 165.77 -0.000214 -1.08 164.69
109. D(C 0,C 9,C 8,H 22) -135.71 -0.000016 -1.58 -137.29
110. D(C 0,C 9,C 8,H 21) 110.62 0.000332 -1.93 108.69
111. D(C 0,C 9,C 8,C 7) -13.03 -0.000197 -1.24 -14.27
112. D(H 23,C 9,C 0,H 10) -1.82 -0.000179 0.17 -1.65
113. D(H 23,C 9,C 0,C 1) 179.21 -0.000023 0.21 179.42
114. D(C 8,C 9,C 0,H 10) 176.96 -0.000198 0.33 177.29
115. D(C 8,C 9,C 0,C 1) -2.01 -0.000042 0.37 -1.64
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.644 %)
Internal coordinates : 0.000 s ( 0.797 %)
B/P matrices and projection : 0.001 s (39.074 %)
Hessian update/contruction : 0.000 s ( 9.378 %)
Making the step : 0.001 s (32.056 %)
Converting the step to Cartesian: 0.000 s ( 3.095 %)
Storing new data : 0.000 s ( 0.827 %)
Checking convergence : 0.000 s ( 1.042 %)
Final printing : 0.000 s (13.086 %)
Total time : 0.003 s
Time for energy+gradient : 6.205 s
Time for complete geometry iter : 6.775 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.646586 -1.098473 0.856980
C 0.319385 -0.823550 -0.591135
C -1.125418 -0.465570 -0.837788
C -2.020049 -0.050875 0.090723
C -3.394377 0.319582 -0.211274
C -4.296972 0.741896 0.702568
C 1.247843 0.268914 -1.174751
C 2.705993 0.041068 -0.762142
C 2.855587 0.100731 0.761529
C 1.772021 -0.672121 1.465298
H -0.087782 -1.699026 1.419802
H 0.508801 -1.765684 -1.164551
H -1.449124 -0.514415 -1.894485
H -1.703139 0.022486 1.146225
H -3.701576 0.242816 -1.270257
H -5.325038 1.011187 0.418136
H -4.034707 0.833011 1.769568
H 1.140007 0.302289 -2.278629
H 0.908159 1.256568 -0.792420
H 3.367281 0.789281 -1.246341
H 3.037845 -0.957171 -1.123540
H 2.848635 1.159959 1.113126
H 3.850903 -0.287867 1.071652
H 1.929130 -0.909130 2.531703
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.221870 -2.075813 1.619458
1 C 6.0000 0 12.011 0.603550 -1.556284 -1.117083
2 C 6.0000 0 12.011 -2.126731 -0.879800 -1.583190
3 C 6.0000 0 12.011 -3.817340 -0.096140 0.171441
4 C 6.0000 0 12.011 -6.414442 0.603923 -0.399250
5 C 6.0000 0 12.011 -8.120100 1.401981 1.327661
6 C 6.0000 0 12.011 2.358081 0.508173 -2.219958
7 C 6.0000 0 12.011 5.113586 0.077606 -1.440240
8 C 6.0000 0 12.011 5.396278 0.190355 1.439082
9 C 6.0000 0 12.011 3.348635 -1.270124 2.769012
10 H 1.0000 0 1.008 -0.165883 -3.210693 2.683036
11 H 1.0000 0 1.008 0.961495 -3.336658 -2.200682
12 H 1.0000 0 1.008 -2.738448 -0.972103 -3.580057
13 H 1.0000 0 1.008 -3.218466 0.042492 2.166051
14 H 1.0000 0 1.008 -6.994964 0.458855 -2.400438
15 H 1.0000 0 1.008 -10.062863 1.910866 0.790163
16 H 1.0000 0 1.008 -7.624491 1.574163 3.343999
17 H 1.0000 0 1.008 2.154301 0.571243 -4.305985
18 H 1.0000 0 1.008 1.716172 2.374570 -1.497457
19 H 1.0000 0 1.008 6.363240 1.491525 -2.355244
20 H 1.0000 0 1.008 5.740696 -1.808791 -2.123183
21 H 1.0000 0 1.008 5.383141 2.192005 2.103504
22 H 1.0000 0 1.008 7.277152 -0.543989 2.025128
23 H 1.0000 0 1.008 3.645527 -1.718007 4.784225
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.509860796616 0.00000000 0.00000000
C 2 1 0 1.508788279966 114.04871219 0.00000000
C 3 2 1 1.354426263397 126.37637056 17.73695456
C 4 3 2 1.455065631888 124.02422610 178.10652197
C 5 4 3 1.352085003193 124.73361537 180.36439003
C 2 1 3 1.547940279426 111.10837278 125.27928394
C 7 2 1 1.532436639658 111.36319247 44.21401665
C 8 7 2 1.532159690740 110.78557692 298.70347383
C 1 2 3 1.348492397521 123.77649213 221.17291834
H 1 2 3 1.103053544441 116.37425758 42.21258453
H 2 1 3 1.119061933390 107.54622595 242.58350153
H 3 2 1 1.106245360627 115.20684904 195.03284789
H 4 3 2 1.104490276736 119.07438749 358.48410403
H 5 4 3 1.105309862577 116.33862881 0.36369970
H 6 5 4 1.100153525862 121.70394982 179.90801586
H 6 5 4 1.102530856331 121.40685362 359.96220727
H 7 2 1 1.109634725693 109.75562829 168.04117361
H 7 2 1 1.112215681336 108.29570609 284.03956337
H 8 7 2 1.109763058384 110.44310384 175.99279038
H 8 7 2 1.112301222741 109.25894618 59.05499073
H 9 8 7 1.116078786279 110.46485105 282.27945602
H 9 8 7 1.112581748273 110.54486233 167.19417839
H 10 1 2 1.103665021437 119.12971194 179.42578058
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.853223405948 0.00000000 0.00000000
C 2 1 0 2.851196643207 114.04871219 0.00000000
C 3 2 1 2.559494706410 126.37637056 17.73695456
C 4 3 2 2.749675551149 124.02422610 178.10652197
C 5 4 3 2.555070365817 124.73361537 180.36439003
C 2 1 3 2.925183199780 111.10837278 125.27928394
C 7 2 1 2.895885566540 111.36319247 44.21401665
C 8 7 2 2.895362208932 110.78557692 298.70347383
C 1 2 3 2.548281324990 123.77649213 221.17291834
H 1 2 3 2.084469110044 116.37425758 42.21258453
H 2 1 3 2.114720581004 107.54622595 242.58350153
H 3 2 1 2.090500768505 115.20684904 195.03284789
H 4 3 2 2.087184140610 119.07438749 358.48410403
H 5 4 3 2.088732933393 116.33862881 0.36369970
H 6 5 4 2.078988869147 121.70394982 179.90801586
H 6 5 4 2.083481372663 121.40685362 359.96220727
H 7 2 1 2.096905740248 109.75562829 168.04117361
H 7 2 1 2.101783039577 108.29570609 284.03956337
H 8 7 2 2.097148253889 110.44310384 175.99279038
H 8 7 2 2.101944689406 109.25894618 59.05499073
H 9 8 7 2.109083249947 110.46485105 282.27945602
H 9 8 7 2.102474805835 110.54486233 167.19417839
H 10 1 2 2.085624634104 119.12971194 179.42578058
************************************************************
* 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 ... 4624
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11554
la=0 lb=0: 1540 shell pairs
la=1 lb=0: 1740 shell pairs
la=1 lb=1: 513 shell pairs
la=2 lb=0: 502 shell pairs
la=2 lb=1: 284 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.53
MB left = 4086.47
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.908421492193 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.576e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104759
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4365
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6290802316088389 0.00e+00 2.55e-04 3.01e-03 1.01e-02 0.700 0.2
2 -388.6292423789292911 -1.62e-04 2.38e-04 2.73e-03 7.80e-03 0.700 0.2
***Turning on AO-DIIS***
3 -388.6293671409890180 -1.25e-04 1.86e-04 2.06e-03 5.67e-03 0.700 0.2
4 -388.6294556378430229 -8.85e-05 4.60e-04 4.95e-03 4.03e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6296629190673571 -2.07e-04 1.85e-05 1.03e-04 7.72e-05 0.2
*** Restarting incremental Fock matrix formation ***
6 -388.6296630303272082 -1.11e-07 1.60e-05 1.02e-04 3.20e-05 0.2
7 -388.6296630550304485 -2.47e-08 7.61e-06 5.52e-05 1.72e-05 0.1
8 -388.6296630580274609 -3.00e-09 6.16e-06 5.45e-05 1.79e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62966306012180 Eh -10575.15076 eV
Components:
Nuclear Repulsion : 486.90842149219321 Eh 13249.45174 eV
Electronic Energy : -875.53808455231501 Eh -23824.60250 eV
One Electron Energy: -1488.01819810367624 Eh -40491.03369 eV
Two Electron Energy: 612.48011355136123 Eh 16666.43119 eV
Virial components:
Potential Energy : -772.54613545710390 Eh -21022.04909 eV
Kinetic Energy : 383.91647239698216 Eh 10446.89832 eV
Virial Ratio : 2.01227660442313
DFT components:
N(Alpha) : 37.000033423874 electrons
N(Beta) : 37.000033423874 electrons
N(Total) : 74.000066847749 electrons
E(X) : -56.324293465661 Eh
E(C) : -2.427118826831 Eh
E(XC) : -58.751412292492 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.9970e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.4507e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.1588e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.7213e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7888e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.6704e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023173901
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.652836961292
------------------------- --------------------
************************************************************
* 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 ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000006406 -0.000289695 0.000288512
2 C : -0.000036649 -0.000180648 -0.000175753
3 C : -0.000240613 -0.000111364 -0.000268274
4 C : -0.000382664 0.000030620 0.000029220
5 C : -0.000326765 0.000080624 -0.000029260
6 C : -0.000300280 0.000112420 0.000129070
7 C : 0.000151244 0.000166547 -0.000346537
8 C : 0.000378130 0.000095270 -0.000189313
9 C : 0.000378811 0.000117356 0.000184044
10 C : 0.000257125 -0.000113421 0.000450459
11 H : -0.000005964 -0.000109547 0.000109939
12 H : -0.000026910 -0.000092784 -0.000070208
13 H : -0.000064253 -0.000024821 -0.000092334
14 H : -0.000106996 0.000021133 0.000039942
15 H : -0.000073073 0.000018158 -0.000011765
16 H : -0.000054482 0.000020186 0.000014968
17 H : -0.000068980 0.000027573 0.000033618
18 H : 0.000038713 0.000046632 -0.000137976
19 H : 0.000048639 0.000094901 -0.000080256
20 H : 0.000094752 0.000051251 -0.000060713
21 H : 0.000107646 -0.000000166 -0.000061645
22 H : 0.000091534 0.000060272 0.000063034
23 H : 0.000101946 0.000008934 0.000050217
24 H : 0.000032682 -0.000029434 0.000131011
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 ... 0.0013372623
RMS gradient ... 0.0001575979
MAX gradient ... 0.0004504593
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000177652 0.000173949 0.000160141
2 C : 0.001733748 -0.000355261 0.000487505
3 C : -0.001219993 0.000842368 0.001037913
4 C : 0.001441309 -0.000566826 -0.000224067
5 C : -0.000980791 0.000227731 -0.000112342
6 C : 0.000989306 -0.000435939 -0.000790337
7 C : -0.001073332 0.000009454 0.000042004
8 C : 0.000365779 -0.000407657 0.001107548
9 C : -0.001579368 -0.000322673 -0.001381353
10 C : 0.000284453 0.000324396 -0.000639660
11 H : -0.000234108 -0.000100086 -0.000695119
12 H : -0.000474488 -0.000148691 0.000011355
13 H : 0.000209735 -0.000005593 -0.000030833
14 H : 0.000197782 -0.000012868 -0.000403586
15 H : -0.000198758 0.000108575 0.000273341
16 H : 0.000128197 -0.000004140 0.000255083
17 H : -0.000407992 0.000118126 -0.000052324
18 H : -0.000342656 -0.000076743 0.000182603
19 H : 0.000402315 0.000076790 0.000184028
20 H : -0.000050122 0.000157956 0.000042931
21 H : 0.000025688 0.000012827 0.000185958
22 H : 0.000640685 0.000079108 0.000210518
23 H : 0.000255698 0.000205269 0.000212998
24 H : 0.000064563 0.000099928 -0.000064306
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0003240228 0.0000776026 -0.0002913862
Norm of the Cartesian gradient ... 0.0047193279
RMS gradient ... 0.0005561781
MAX gradient ... 0.0017337477
-------
TIMINGS
-------
Total SCF gradient time .... 1.221 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.048 sec ( 3.9%)
RI-J Coulomb gradient .... 0.243 sec ( 19.9%)
XC gradient .... 0.876 sec ( 71.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 115
Current Energy .... -388.652836961 Eh
Current gradient norm .... 0.004719328 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 .... 0.999545087
Lowest eigenvalues of augmented Hessian:
-0.000061880 0.003509202 0.013829195 0.016906622 0.019994857
Length of the computed step .... 0.030173621
The final length of the internal step .... 0.030173621
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0028137047
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0044891173 RMS(Int)= 0.5858958260
done
Storing new coordinates .... done
The predicted energy change is .... -0.000030968
Previously predicted energy change .... -0.000097689
Actually observed energy change .... -0.000126992
Ratio of predicted to observed change .... 1.299966219
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001269925 0.0000050000 NO
RMS gradient 0.0003335079 0.0001000000 NO
MAX gradient 0.0016781347 0.0003000000 NO
RMS step 0.0028137047 0.0020000000 NO
MAX step 0.0090221369 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0024 Max(Angles) 0.30
Max(Dihed) 0.52 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5099 -0.001090 0.0019 1.5118
2. B(C 2,C 1) 1.5088 -0.000082 0.0001 1.5089
3. B(C 3,C 2) 1.3544 -0.001678 0.0016 1.3560
4. B(C 4,C 3) 1.4551 0.000538 -0.0010 1.4541
5. B(C 5,C 4) 1.3521 -0.000977 0.0010 1.3531
6. B(C 6,C 1) 1.5479 -0.000827 0.0024 1.5503
7. B(C 7,C 6) 1.5324 0.000104 0.0001 1.5326
8. B(C 8,C 7) 1.5322 -0.001238 0.0020 1.5341
9. B(C 9,C 8) 1.5056 -0.000504 0.0009 1.5064
10. B(C 9,C 0) 1.3485 -0.000160 0.0001 1.3486
11. B(H 10,C 0) 1.1031 -0.000145 0.0002 1.1033
12. B(H 11,C 1) 1.1191 0.000039 -0.0002 1.1188
13. B(H 12,C 2) 1.1062 -0.000033 0.0000 1.1063
14. B(H 13,C 3) 1.1045 -0.000330 0.0005 1.1050
15. B(H 14,C 4) 1.1053 -0.000213 0.0003 1.1057
16. B(H 15,C 5) 1.1002 -0.000186 0.0003 1.1004
17. B(H 16,C 5) 1.1025 -0.000141 0.0002 1.1027
18. B(H 17,C 6) 1.1096 -0.000150 0.0002 1.1098
19. B(H 18,C 6) 1.1122 0.000006 -0.0001 1.1121
20. B(H 19,C 7) 1.1098 0.000058 -0.0001 1.1096
21. B(H 20,C 7) 1.1123 -0.000064 0.0002 1.1125
22. B(H 21,C 8) 1.1161 0.000142 -0.0003 1.1158
23. B(H 22,C 8) 1.1126 0.000214 -0.0005 1.1120
24. B(H 23,C 9) 1.1037 -0.000074 0.0001 1.1037
25. A(C 1,C 0,H 10) 116.37 -0.000572 0.19 116.56
26. A(C 1,C 0,C 9) 123.78 -0.000320 0.12 123.89
27. A(C 9,C 0,H 10) 119.84 0.000891 -0.30 119.54
28. A(C 0,C 1,H 11) 107.55 0.000058 -0.08 107.47
29. A(C 0,C 1,C 2) 114.05 -0.000123 0.01 114.06
30. A(C 2,C 1,C 6) 110.20 -0.000372 0.09 110.29
31. A(C 6,C 1,H 11) 107.42 0.000338 -0.21 107.22
32. A(C 2,C 1,H 11) 106.14 -0.000179 0.23 106.37
33. A(C 0,C 1,C 6) 111.11 0.000300 -0.06 111.05
34. A(C 3,C 2,H 12) 118.36 0.000241 -0.06 118.30
35. A(C 1,C 2,H 12) 115.21 -0.000180 0.09 115.29
36. A(C 1,C 2,C 3) 126.38 -0.000060 -0.02 126.35
37. A(C 2,C 3,C 4) 124.02 -0.000173 0.04 124.07
38. A(C 4,C 3,H 13) 116.90 0.000385 -0.10 116.80
39. A(C 2,C 3,H 13) 119.07 -0.000212 0.06 119.13
40. A(C 5,C 4,H 14) 118.93 -0.000258 0.10 119.03
41. A(C 3,C 4,H 14) 116.34 0.000328 -0.09 116.25
42. A(C 3,C 4,C 5) 124.73 -0.000071 -0.01 124.72
43. A(H 15,C 5,H 16) 116.89 -0.000429 0.18 117.07
44. A(C 4,C 5,H 16) 121.41 0.000417 -0.14 121.27
45. A(C 4,C 5,H 15) 121.70 0.000012 -0.04 121.67
46. A(C 1,C 6,C 7) 111.36 -0.000247 0.04 111.41
47. A(C 7,C 6,H 18) 109.27 -0.000562 0.17 109.45
48. A(C 1,C 6,H 18) 108.30 0.000477 -0.15 108.15
49. A(C 7,C 6,H 17) 111.40 0.000327 -0.14 111.25
50. A(C 1,C 6,H 17) 109.76 -0.000219 0.01 109.77
51. A(H 17,C 6,H 18) 106.59 0.000249 0.06 106.66
52. A(C 6,C 7,H 19) 110.44 0.000042 0.05 110.49
53. A(C 8,C 7,H 20) 109.20 -0.000197 0.02 109.22
54. A(C 6,C 7,H 20) 109.26 0.000181 -0.18 109.08
55. A(C 8,C 7,H 19) 110.45 -0.000032 0.08 110.53
56. A(C 6,C 7,C 8) 110.79 -0.000158 0.12 110.91
57. A(H 19,C 7,H 20) 106.59 0.000177 -0.09 106.50
58. A(H 21,C 8,H 22) 104.43 -0.000446 0.28 104.71
59. A(C 7,C 8,C 9) 112.00 0.000061 -0.04 111.96
60. A(C 9,C 8,H 22) 109.53 0.000086 0.09 109.62
61. A(C 7,C 8,H 22) 110.54 0.000036 0.06 110.60
62. A(C 9,C 8,H 21) 109.60 0.000155 -0.19 109.41
63. A(C 7,C 8,H 21) 110.46 0.000078 -0.18 110.29
64. A(C 0,C 9,C 8) 123.51 0.000069 -0.00 123.51
65. A(C 8,C 9,H 23) 117.35 -0.000151 0.03 117.38
66. A(C 0,C 9,H 23) 119.13 0.000081 -0.03 119.10
67. D(C 6,C 1,C 0,H 10) 167.49 -0.000142 -0.16 167.33
68. D(C 6,C 1,C 0,C 9) -13.55 -0.000208 -0.14 -13.68
69. D(C 2,C 1,C 0,H 10) 42.21 0.000211 -0.24 41.97
70. D(H 11,C 1,C 0,C 9) 103.76 0.000400 -0.45 103.30
71. D(C 2,C 1,C 0,C 9) -138.83 0.000145 -0.21 -139.04
72. D(C 3,C 2,C 1,C 6) -108.02 0.000007 0.08 -107.94
73. D(C 3,C 2,C 1,C 0) 17.74 0.000011 0.08 17.82
74. D(H 12,C 2,C 1,C 6) 69.27 0.000038 -0.03 69.24
75. D(C 3,C 2,C 1,H 11) 135.96 -0.000106 0.16 136.11
76. D(H 12,C 2,C 1,C 0) -164.97 0.000042 -0.03 -165.00
77. D(H 13,C 3,C 2,H 12) -178.74 0.000084 -0.14 -178.88
78. D(H 13,C 3,C 2,C 1) -1.52 0.000106 -0.26 -1.77
79. D(C 4,C 3,C 2,H 12) 0.89 0.000086 -0.13 0.75
80. D(C 4,C 3,C 2,C 1) 178.11 0.000107 -0.25 177.86
81. D(C 5,C 4,C 3,C 2) -179.64 -0.000008 0.05 -179.59
82. D(H 14,C 4,C 3,H 13) 179.99 0.000002 0.01 180.01
83. D(H 14,C 4,C 3,C 2) 0.36 0.000003 0.00 0.37
84. D(C 5,C 4,C 3,H 13) -0.01 -0.000009 0.05 0.05
85. D(H 16,C 5,C 4,H 14) 179.96 -0.000002 0.01 179.98
86. D(H 16,C 5,C 4,C 3) -0.04 0.000009 -0.03 -0.07
87. D(H 15,C 5,C 4,H 14) -0.09 0.000002 0.00 -0.09
88. D(H 15,C 5,C 4,C 3) 179.91 0.000013 -0.04 179.87
89. D(H 17,C 6,C 1,H 11) 50.66 -0.000070 -0.03 50.63
90. D(H 17,C 6,C 1,C 2) -64.55 0.000148 -0.24 -64.79
91. D(H 17,C 6,C 1,C 0) 168.04 0.000368 -0.27 167.77
92. D(C 7,C 6,C 1,H 11) -73.16 -0.000161 0.11 -73.06
93. D(C 7,C 6,C 1,C 2) 171.62 0.000057 -0.10 171.53
94. D(C 7,C 6,C 1,C 0) 44.21 0.000277 -0.13 44.09
95. D(C 8,C 7,C 6,H 18) 58.30 -0.000148 0.12 58.42
96. D(C 8,C 7,C 6,H 17) 175.81 0.000004 0.22 176.03
97. D(C 8,C 7,C 6,C 1) -61.30 -0.000222 0.18 -61.12
98. D(H 19,C 7,C 6,H 18) -64.41 -0.000027 -0.09 -64.50
99. D(H 19,C 7,C 6,H 17) 53.10 0.000125 0.01 53.11
100. D(H 19,C 7,C 6,C 1) 175.99 -0.000101 -0.03 175.96
101. D(H 21,C 8,C 7,H 20) 161.90 -0.000158 0.46 162.35
102. D(H 21,C 8,C 7,H 19) 44.98 -0.000236 0.52 45.50
103. D(H 21,C 8,C 7,C 6) -77.72 -0.000159 0.32 -77.40
104. D(C 9,C 8,C 7,H 20) -75.63 0.000140 0.06 -75.57
105. D(C 9,C 8,C 7,H 19) 167.46 0.000062 0.12 167.58
106. D(C 9,C 8,C 7,C 6) 44.75 0.000139 -0.08 44.68
107. D(H 23,C 9,C 8,H 21) -72.34 0.000134 -0.36 -72.70
108. D(H 23,C 9,C 8,C 7) 164.69 -0.000118 0.03 164.72
109. D(C 0,C 9,C 8,H 22) -137.29 -0.000204 -0.22 -137.51
110. D(C 0,C 9,C 8,H 21) 108.70 0.000196 -0.51 108.19
111. D(C 0,C 9,C 8,C 7) -14.27 -0.000056 -0.11 -14.38
112. D(H 23,C 9,C 0,H 10) -1.65 -0.000078 0.15 -1.50
113. D(H 23,C 9,C 0,C 1) 179.43 0.000005 0.12 179.55
114. D(C 8,C 9,C 0,H 10) 177.30 -0.000144 0.30 177.60
115. D(C 8,C 9,C 0,C 1) -1.63 -0.000061 0.27 -1.36
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.792 %)
Internal coordinates : 0.000 s ( 1.530 %)
B/P matrices and projection : 0.002 s (42.557 %)
Hessian update/contruction : 0.000 s (11.199 %)
Making the step : 0.001 s (27.697 %)
Converting the step to Cartesian: 0.000 s ( 3.278 %)
Storing new data : 0.000 s ( 1.011 %)
Checking convergence : 0.000 s ( 1.284 %)
Final printing : 0.000 s (10.598 %)
Total time : 0.004 s
Time for energy+gradient : 5.716 s
Time for complete geometry iter : 6.433 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.646726 -1.098525 0.857145
C 0.318447 -0.824507 -0.592833
C -1.126961 -0.468742 -0.839579
C -2.022364 -0.052923 0.090027
C -3.395134 0.320307 -0.211009
C -4.296917 0.744308 0.704377
C 1.248836 0.269337 -1.177048
C 2.706764 0.043662 -0.761818
C 2.856876 0.100680 0.763910
C 1.772904 -0.674745 1.466176
H -0.086647 -1.696308 1.424624
H 0.513676 -1.765731 -1.165324
H -1.452038 -0.517608 -1.895871
H -1.706759 0.018993 1.146588
H -3.701309 0.244870 -1.270745
H -5.324502 1.016449 0.419934
H -4.031322 0.832933 1.770954
H 1.145296 0.299747 -2.281589
H 0.904192 1.256131 -0.797232
H 3.368588 0.791120 -1.246159
H 3.038039 -0.954198 -1.125338
H 2.841816 1.159776 1.114689
H 3.852673 -0.285354 1.073782
H 1.929118 -0.913763 2.532336
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.222134 -2.075911 1.619770
1 C 6.0000 0 12.011 0.601778 -1.558092 -1.120292
2 C 6.0000 0 12.011 -2.129648 -0.885794 -1.586575
3 C 6.0000 0 12.011 -3.821715 -0.100010 0.170127
4 C 6.0000 0 12.011 -6.415874 0.605292 -0.398750
5 C 6.0000 0 12.011 -8.119997 1.406539 1.331079
6 C 6.0000 0 12.011 2.359958 0.508974 -2.224298
7 C 6.0000 0 12.011 5.115042 0.082509 -1.439627
8 C 6.0000 0 12.011 5.398714 0.190257 1.443581
9 C 6.0000 0 12.011 3.350304 -1.275084 2.770670
10 H 1.0000 0 1.008 -0.163740 -3.205557 2.692149
11 H 1.0000 0 1.008 0.970707 -3.336747 -2.202143
12 H 1.0000 0 1.008 -2.743954 -0.978138 -3.582677
13 H 1.0000 0 1.008 -3.225307 0.035891 2.166738
14 H 1.0000 0 1.008 -6.994461 0.462737 -2.401359
15 H 1.0000 0 1.008 -10.061851 1.920810 0.793560
16 H 1.0000 0 1.008 -7.618095 1.574015 3.346618
17 H 1.0000 0 1.008 2.164296 0.566439 -4.311578
18 H 1.0000 0 1.008 1.708676 2.373743 -1.506550
19 H 1.0000 0 1.008 6.365709 1.494999 -2.354900
20 H 1.0000 0 1.008 5.741062 -1.803172 -2.126580
21 H 1.0000 0 1.008 5.370254 2.191659 2.106456
22 H 1.0000 0 1.008 7.280497 -0.539240 2.029154
23 H 1.0000 0 1.008 3.645505 -1.726762 4.785421
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.511717132058 0.00000000 0.00000000
C 2 1 0 1.508860249071 114.05514459 0.00000000
C 3 2 1 1.356031118142 126.35160358 17.81765009
C 4 3 2 1.454104749694 124.06695348 177.85955780
C 5 4 3 1.353115654263 124.71868320 180.40999925
C 2 1 3 1.550298418918 111.04007499 125.36264678
C 7 2 1 1.532611979454 111.40134912 44.09025599
C 8 7 2 1.534154455833 110.91902315 298.88588091
C 1 2 3 1.348623541596 123.88516364 220.96229744
H 1 2 3 1.103273490800 116.56523720 41.97551229
H 2 1 3 1.118821927683 107.48230408 242.34291618
H 3 2 1 1.106261463083 115.29151320 194.99884735
H 4 3 2 1.105033512003 119.13247571 358.22839870
H 5 4 3 1.105654983131 116.25346943 0.36752226
H 6 5 4 1.100408811393 121.66631088 179.86965890
H 6 5 4 1.102715452489 121.26506050 359.93382917
H 7 2 1 1.109799556248 109.77928735 167.77466757
H 7 2 1 1.112115064978 108.14235793 283.77831357
H 8 7 2 1.109635733137 110.48271281 175.95930641
H 8 7 2 1.112481216266 109.07570675 59.22088144
H 9 8 7 1.115776182188 110.28016705 282.60384237
H 9 8 7 1.112049133703 110.59962256 167.25311724
H 10 1 2 1.103734431923 119.10161451 179.55209375
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.856731371546 0.00000000 0.00000000
C 2 1 0 2.851332645104 114.05514459 0.00000000
C 3 2 1 2.562527442363 126.35160358 17.81765009
C 4 3 2 2.747859746956 124.06695348 177.85955780
C 5 4 3 2.557018014078 124.71868320 180.40999925
C 2 1 3 2.929639437605 111.04007499 125.36264678
C 7 2 1 2.896216910735 111.40134912 44.09025599
C 8 7 2 2.899131768659 110.91902315 298.88588091
C 1 2 3 2.548529151375 123.88516364 220.96229744
H 1 2 3 2.084884748428 116.56523720 41.97551229
H 2 1 3 2.114267035947 107.48230408 242.34291618
H 3 2 1 2.090531197738 115.29151320 194.99884735
H 4 3 2 2.088210706492 119.13247571 358.22839870
H 5 4 3 2.089385116722 116.25346943 0.36752226
H 6 5 4 2.079471288887 121.66631088 179.86965890
H 6 5 4 2.083830208847 121.26506050 359.93382917
H 7 2 1 2.097217224856 109.77928735 167.77466757
H 7 2 1 2.101592902216 108.14235793 283.77831357
H 8 7 2 2.096907644041 110.48271281 175.95930641
H 8 7 2 2.102284827874 109.07570675 59.22088144
H 9 8 7 2.108511411087 110.28016705 282.60384237
H 9 8 7 2.101468310163 110.59962256 167.25311724
H 10 1 2 2.085755800914 119.10161451 179.55209375
************************************************************
* 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 ... 4624
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11551
la=0 lb=0: 1540 shell pairs
la=1 lb=0: 1740 shell pairs
la=1 lb=1: 513 shell pairs
la=2 lb=0: 502 shell pairs
la=2 lb=1: 284 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.52
MB left = 4086.48
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.642826060321 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.623e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104759
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4365
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------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 -388.6296910188217453 0.00e+00 2.40e-04 1.71e-03 1.26e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -388.6297132706079083 -2.23e-05 9.72e-05 4.94e-04 1.14e-04 0.2
3 -388.6297148969573527 -1.63e-06 4.63e-05 3.02e-04 5.59e-05 0.2
4 -388.6297147672598840 1.30e-07 3.01e-05 2.43e-04 1.17e-04 0.1
5 -388.6297151056669463 -3.38e-07 2.64e-05 2.01e-04 7.04e-05 0.1
6 -388.6297149943625300 1.11e-07 1.88e-05 1.16e-04 9.60e-05 0.1
7 -388.6297151578937701 -1.64e-07 9.63e-06 1.17e-04 2.65e-05 0.1
8 -388.6297151241719803 3.37e-08 6.98e-06 8.71e-05 6.76e-05 0.1
9 -388.6297151654173376 -4.12e-08 2.08e-06 1.86e-05 2.30e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62971516845221 Eh -10575.15218 eV
Components:
Nuclear Repulsion : 486.64282606032134 Eh 13242.22452 eV
Electronic Energy : -875.27254122877355 Eh -23817.37670 eV
One Electron Energy: -1487.49248177399977 Eh -40476.72823 eV
Two Electron Energy: 612.21994054522622 Eh 16659.35153 eV
Virial components:
Potential Energy : -772.52852661496627 Eh -21021.56993 eV
Kinetic Energy : 383.89881144651412 Eh 10446.41775 eV
Virial Ratio : 2.01232330911396
DFT components:
N(Alpha) : 37.000034734927 electrons
N(Beta) : 37.000034734927 electrons
N(Total) : 74.000069469855 electrons
E(X) : -56.320172522733 Eh
E(C) : -2.426751358016 Eh
E(XC) : -58.746923880749 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.1245e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8634e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0799e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1607e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2995e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.3000e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023157839
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.652873007061
------------------------- --------------------
************************************************************
* 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 ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000006644 -0.000289696 0.000288829
2 C : -0.000036695 -0.000180746 -0.000176350
3 C : -0.000240801 -0.000112121 -0.000268383
4 C : -0.000382546 0.000030097 0.000029052
5 C : -0.000326308 0.000080693 -0.000029092
6 C : -0.000299584 0.000112718 0.000129299
7 C : 0.000151304 0.000166657 -0.000347295
8 C : 0.000377763 0.000095826 -0.000189295
9 C : 0.000378415 0.000117521 0.000184650
10 C : 0.000256612 -0.000113853 0.000450870
11 H : -0.000005752 -0.000109304 0.000110248
12 H : -0.000026832 -0.000092698 -0.000070266
13 H : -0.000064300 -0.000025094 -0.000092273
14 H : -0.000107005 0.000020971 0.000039806
15 H : -0.000072929 0.000018207 -0.000011798
16 H : -0.000054446 0.000020313 0.000015002
17 H : -0.000068933 0.000027671 0.000033638
18 H : 0.000038947 0.000046600 -0.000137734
19 H : 0.000048378 0.000095184 -0.000080714
20 H : 0.000094637 0.000051380 -0.000060629
21 H : 0.000107566 0.000000106 -0.000061689
22 H : 0.000091457 0.000060128 0.000063147
23 H : 0.000101856 0.000009025 0.000050279
24 H : 0.000032550 -0.000029587 0.000130699
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 ... 0.0013374460
RMS gradient ... 0.0001576195
MAX gradient ... 0.0004508700
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000085253 0.000069259 0.000318679
2 C : 0.000732421 -0.000603529 -0.000135859
3 C : -0.000490172 0.000300104 -0.000003572
4 C : -0.000047469 -0.000011241 0.000152324
5 C : -0.000002789 -0.000018089 -0.000216413
6 C : 0.000251248 -0.000076879 0.000021035
7 C : -0.000387008 0.000353440 -0.000497575
8 C : 0.000453310 0.000238426 0.000386630
9 C : -0.000401063 -0.000244859 -0.000311061
10 C : 0.000022734 0.000064921 0.000023031
11 H : -0.000086954 -0.000041618 -0.000189639
12 H : -0.000122061 0.000016469 0.000027271
13 H : 0.000108280 -0.000027189 -0.000032511
14 H : 0.000063296 -0.000014237 -0.000012609
15 H : -0.000034870 0.000026253 0.000020164
16 H : -0.000042765 0.000016675 0.000052119
17 H : -0.000153713 0.000056462 0.000045002
18 H : -0.000146867 -0.000095842 0.000038173
19 H : 0.000168208 -0.000082823 0.000232769
20 H : -0.000014869 -0.000046097 -0.000072499
21 H : -0.000097388 -0.000014515 -0.000004954
22 H : 0.000221816 -0.000012990 0.000022940
23 H : 0.000043466 0.000122640 0.000148949
24 H : 0.000048462 0.000025257 -0.000012394
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0003320097 0.0000833610 -0.0002860959
Norm of the Cartesian gradient ... 0.0017630435
RMS gradient ... 0.0002077767
MAX gradient ... 0.0007324212
-------
TIMINGS
-------
Total SCF gradient time .... 1.068 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.049 sec ( 4.5%)
RI-J Coulomb gradient .... 0.223 sec ( 20.9%)
XC gradient .... 0.756 sec ( 70.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 115
Current Energy .... -388.652873007 Eh
Current gradient norm .... 0.001763043 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 .... 0.999937823
Lowest eigenvalues of augmented Hessian:
-0.000007180 0.003498960 0.013824164 0.016946576 0.020154385
Length of the computed step .... 0.011151944
The final length of the internal step .... 0.011151944
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0010399241
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0017950156 RMS(Int)= 0.0010364680
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003590
Previously predicted energy change .... -0.000030968
Actually observed energy change .... -0.000036046
Ratio of predicted to observed change .... 1.163957430
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000360458 0.0000050000 NO
RMS gradient 0.0000970268 0.0001000000 YES
MAX gradient 0.0003879447 0.0003000000 NO
RMS step 0.0010399241 0.0020000000 YES
MAX step 0.0033616911 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0005 Max(Angles) 0.12
Max(Dihed) 0.19 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5117 0.000029 0.0002 1.5119
2. B(C 2,C 1) 1.5089 0.000388 -0.0005 1.5084
3. B(C 3,C 2) 1.3560 0.000004 0.0002 1.3563
4. B(C 4,C 3) 1.4541 0.000003 -0.0002 1.4539
5. B(C 5,C 4) 1.3531 0.000037 0.0001 1.3532
6. B(C 6,C 1) 1.5503 0.000090 0.0001 1.5504
7. B(C 7,C 6) 1.5326 0.000280 -0.0004 1.5322
8. B(C 8,C 7) 1.5342 -0.000088 0.0005 1.5346
9. B(C 9,C 8) 1.5065 -0.000001 0.0001 1.5066
10. B(C 9,C 0) 1.3486 0.000036 -0.0000 1.3486
11. B(H 10,C 0) 1.1033 -0.000018 0.0001 1.1033
12. B(H 11,C 1) 1.1188 -0.000049 0.0001 1.1189
13. B(H 12,C 2) 1.1063 -0.000001 0.0000 1.1063
14. B(H 13,C 3) 1.1050 0.000005 0.0001 1.1051
15. B(H 14,C 4) 1.1057 -0.000010 0.0001 1.1057
16. B(H 15,C 5) 1.1004 0.000032 -0.0000 1.1004
17. B(H 16,C 5) 1.1027 0.000008 0.0000 1.1027
18. B(H 17,C 6) 1.1098 -0.000026 0.0001 1.1099
19. B(H 18,C 6) 1.1121 -0.000049 0.0001 1.1122
20. B(H 19,C 7) 1.1096 -0.000008 -0.0000 1.1096
21. B(H 20,C 7) 1.1125 -0.000014 0.0000 1.1125
22. B(H 21,C 8) 1.1158 -0.000004 -0.0000 1.1157
23. B(H 22,C 8) 1.1120 0.000036 -0.0001 1.1119
24. B(H 23,C 9) 1.1037 -0.000010 0.0000 1.1038
25. A(C 1,C 0,H 10) 116.57 -0.000165 0.04 116.60
26. A(C 1,C 0,C 9) 123.89 -0.000091 0.05 123.93
27. A(C 9,C 0,H 10) 119.54 0.000255 -0.09 119.46
28. A(C 0,C 1,H 11) 107.48 0.000051 -0.04 107.44
29. A(C 0,C 1,C 2) 114.06 -0.000129 0.04 114.09
30. A(C 2,C 1,C 6) 110.30 -0.000133 0.07 110.37
31. A(C 6,C 1,H 11) 107.22 0.000098 -0.08 107.14
32. A(C 2,C 1,H 11) 106.37 0.000007 0.01 106.38
33. A(C 0,C 1,C 6) 111.04 0.000121 -0.00 111.04
34. A(C 3,C 2,H 12) 118.30 0.000143 -0.03 118.27
35. A(C 1,C 2,H 12) 115.29 -0.000104 0.03 115.32
36. A(C 1,C 2,C 3) 126.35 -0.000039 0.00 126.36
37. A(C 2,C 3,C 4) 124.07 -0.000023 0.01 124.08
38. A(C 4,C 3,H 13) 116.80 0.000079 -0.03 116.77
39. A(C 2,C 3,H 13) 119.13 -0.000056 0.02 119.15
40. A(C 5,C 4,H 14) 119.03 -0.000010 0.01 119.04
41. A(C 3,C 4,H 14) 116.25 0.000079 -0.03 116.23
42. A(C 3,C 4,C 5) 124.72 -0.000069 0.01 124.73
43. A(H 15,C 5,H 16) 117.07 -0.000159 0.05 117.12
44. A(C 4,C 5,H 16) 121.27 0.000196 -0.05 121.21
45. A(C 4,C 5,H 15) 121.67 -0.000038 0.00 121.67
46. A(C 1,C 6,C 7) 111.40 -0.000141 0.06 111.46
47. A(C 7,C 6,H 18) 109.45 -0.000303 0.09 109.54
48. A(C 1,C 6,H 18) 108.14 0.000125 -0.01 108.14
49. A(C 7,C 6,H 17) 111.25 0.000173 -0.10 111.15
50. A(C 1,C 6,H 17) 109.78 -0.000067 0.03 109.81
51. A(H 17,C 6,H 18) 106.66 0.000226 -0.07 106.59
52. A(C 6,C 7,H 19) 110.48 0.000033 -0.02 110.47
53. A(C 8,C 7,H 20) 109.22 0.000016 -0.00 109.22
54. A(C 6,C 7,H 20) 109.08 -0.000067 0.01 109.09
55. A(C 8,C 7,H 19) 110.53 0.000064 -0.04 110.49
56. A(C 6,C 7,C 8) 110.92 -0.000072 0.06 110.98
57. A(H 19,C 7,H 20) 106.50 0.000027 -0.03 106.47
58. A(H 21,C 8,H 22) 104.71 -0.000208 0.12 104.83
59. A(C 7,C 8,C 9) 111.97 0.000154 -0.02 111.94
60. A(C 9,C 8,H 22) 109.62 -0.000011 0.01 109.63
61. A(C 7,C 8,H 22) 110.60 0.000087 -0.02 110.57
62. A(C 9,C 8,H 21) 109.41 0.000037 -0.06 109.35
63. A(C 7,C 8,H 21) 110.28 -0.000083 -0.02 110.26
64. A(C 0,C 9,C 8) 123.51 -0.000027 0.02 123.53
65. A(C 8,C 9,H 23) 117.38 -0.000049 0.00 117.39
66. A(C 0,C 9,H 23) 119.10 0.000076 -0.03 119.07
67. D(C 6,C 1,C 0,H 10) 167.34 -0.000090 0.01 167.35
68. D(C 6,C 1,C 0,C 9) -13.68 -0.000112 0.03 -13.64
69. D(C 2,C 1,C 0,H 10) 41.98 0.000091 -0.10 41.88
70. D(H 11,C 1,C 0,C 9) 103.31 0.000102 -0.09 103.22
71. D(C 2,C 1,C 0,C 9) -139.04 0.000069 -0.08 -139.12
72. D(C 3,C 2,C 1,C 6) -107.94 0.000013 0.04 -107.89
73. D(C 3,C 2,C 1,C 0) 17.82 -0.000034 0.12 17.93
74. D(H 12,C 2,C 1,C 6) 69.24 0.000022 0.00 69.25
75. D(C 3,C 2,C 1,H 11) 136.11 -0.000040 0.10 136.21
76. D(H 12,C 2,C 1,C 0) -165.00 -0.000024 0.08 -164.92
77. D(H 13,C 3,C 2,H 12) -178.88 0.000001 -0.01 -178.89
78. D(H 13,C 3,C 2,C 1) -1.77 0.000005 -0.05 -1.82
79. D(C 4,C 3,C 2,H 12) 0.75 -0.000001 -0.00 0.75
80. D(C 4,C 3,C 2,C 1) 177.86 0.000002 -0.04 177.82
81. D(C 5,C 4,C 3,C 2) -179.59 -0.000005 0.03 -179.56
82. D(H 14,C 4,C 3,H 13) -179.99 -0.000003 0.02 -179.98
83. D(H 14,C 4,C 3,C 2) 0.37 -0.000000 0.01 0.38
84. D(C 5,C 4,C 3,H 13) 0.05 -0.000007 0.03 0.08
85. D(H 16,C 5,C 4,H 14) 179.98 0.000001 0.00 179.98
86. D(H 16,C 5,C 4,C 3) -0.07 0.000006 -0.01 -0.08
87. D(H 15,C 5,C 4,H 14) -0.09 0.000004 -0.00 -0.09
88. D(H 15,C 5,C 4,C 3) 179.87 0.000009 -0.02 179.85
89. D(H 17,C 6,C 1,H 11) 50.63 0.000004 -0.08 50.55
90. D(H 17,C 6,C 1,C 2) -64.79 0.000010 -0.08 -64.87
91. D(H 17,C 6,C 1,C 0) 167.77 0.000189 -0.18 167.60
92. D(C 7,C 6,C 1,H 11) -73.05 -0.000072 -0.02 -73.07
93. D(C 7,C 6,C 1,C 2) 171.53 -0.000067 -0.02 171.51
94. D(C 7,C 6,C 1,C 0) 44.09 0.000113 -0.11 43.98
95. D(C 8,C 7,C 6,H 18) 58.43 -0.000108 0.14 58.57
96. D(C 8,C 7,C 6,H 17) 176.04 0.000085 0.04 176.08
97. D(C 8,C 7,C 6,C 1) -61.11 0.000022 0.06 -61.06
98. D(H 19,C 7,C 6,H 18) -64.50 -0.000163 0.15 -64.35
99. D(H 19,C 7,C 6,H 17) 53.11 0.000030 0.05 53.17
100. D(H 19,C 7,C 6,C 1) 175.96 -0.000033 0.07 176.03
101. D(H 21,C 8,C 7,H 20) 162.35 0.000009 0.07 162.42
102. D(H 21,C 8,C 7,H 19) 45.50 -0.000071 0.12 45.63
103. D(H 21,C 8,C 7,C 6) -77.40 -0.000108 0.13 -77.27
104. D(C 9,C 8,C 7,H 20) -75.57 0.000104 -0.03 -75.60
105. D(C 9,C 8,C 7,H 19) 167.58 0.000024 0.02 167.60
106. D(C 9,C 8,C 7,C 6) 44.68 -0.000013 0.03 44.71
107. D(H 23,C 9,C 8,H 21) -72.70 0.000024 -0.11 -72.81
108. D(H 23,C 9,C 8,C 7) 164.73 -0.000000 -0.03 164.70
109. D(C 0,C 9,C 8,H 22) -137.51 -0.000151 -0.07 -137.58
110. D(C 0,C 9,C 8,H 21) 108.19 0.000083 -0.19 108.00
111. D(C 0,C 9,C 8,C 7) -14.38 0.000059 -0.11 -14.49
112. D(H 23,C 9,C 0,H 10) -1.49 -0.000006 0.03 -1.46
113. D(H 23,C 9,C 0,C 1) 179.55 0.000020 0.01 179.56
114. D(C 8,C 9,C 0,H 10) 177.61 -0.000068 0.11 177.71
115. D(C 8,C 9,C 0,C 1) -1.35 -0.000041 0.09 -1.26
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.653 %)
Internal coordinates : 0.000 s ( 0.777 %)
B/P matrices and projection : 0.001 s (38.545 %)
Hessian update/contruction : 0.000 s ( 9.543 %)
Making the step : 0.001 s (32.204 %)
Converting the step to Cartesian: 0.000 s ( 3.077 %)
Storing new data : 0.000 s ( 0.777 %)
Checking convergence : 0.000 s ( 1.150 %)
Final printing : 0.000 s (13.273 %)
Total time : 0.003 s
Time for energy+gradient : 5.879 s
Time for complete geometry iter : 6.446 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.647249 -1.099058 0.857000
C 0.317833 -0.824092 -0.592792
C -1.127408 -0.469460 -0.839380
C -2.022900 -0.052856 0.090154
C -3.395580 0.320141 -0.210758
C -4.297277 0.745381 0.704330
C 1.249083 0.269123 -1.177121
C 2.706591 0.044297 -0.761479
C 2.857323 0.100764 0.764637
C 1.773866 -0.676445 1.466000
H -0.085591 -1.696562 1.425586
H 0.513980 -1.765001 -1.165617
H -1.453168 -0.519011 -1.895433
H -1.707509 0.019888 1.146810
H -3.701646 0.243593 -1.270523
H -5.324797 1.017571 0.419713
H -4.030652 0.834761 1.770611
H 1.147679 0.298661 -2.281966
H 0.902888 1.256505 -0.800015
H 3.367914 0.792539 -1.245290
H 3.039212 -0.952910 -1.125704
H 2.839412 1.159648 1.115769
H 3.853447 -0.284772 1.073566
H 1.930050 -0.916795 2.531899
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.223123 -2.076919 1.619494
1 C 6.0000 0 12.011 0.600618 -1.557308 -1.120214
2 C 6.0000 0 12.011 -2.130493 -0.887151 -1.586198
3 C 6.0000 0 12.011 -3.822726 -0.099884 0.170366
4 C 6.0000 0 12.011 -6.416717 0.604979 -0.398275
5 C 6.0000 0 12.011 -8.120677 1.408566 1.330991
6 C 6.0000 0 12.011 2.360425 0.508569 -2.224437
7 C 6.0000 0 12.011 5.114715 0.083709 -1.438987
8 C 6.0000 0 12.011 5.399558 0.190417 1.444955
9 C 6.0000 0 12.011 3.352120 -1.278296 2.770339
10 H 1.0000 0 1.008 -0.161744 -3.206038 2.693967
11 H 1.0000 0 1.008 0.971281 -3.335369 -2.202696
12 H 1.0000 0 1.008 -2.746090 -0.980789 -3.581850
13 H 1.0000 0 1.008 -3.226724 0.037582 2.167157
14 H 1.0000 0 1.008 -6.995097 0.460324 -2.400940
15 H 1.0000 0 1.008 -10.062408 1.922930 0.793143
16 H 1.0000 0 1.008 -7.616828 1.577470 3.345970
17 H 1.0000 0 1.008 2.168799 0.564387 -4.312291
18 H 1.0000 0 1.008 1.706210 2.374449 -1.511809
19 H 1.0000 0 1.008 6.364435 1.497681 -2.353258
20 H 1.0000 0 1.008 5.743279 -1.800739 -2.127272
21 H 1.0000 0 1.008 5.365710 2.191418 2.108499
22 H 1.0000 0 1.008 7.281960 -0.538141 2.028746
23 H 1.0000 0 1.008 3.647266 -1.732492 4.784595
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.511957723563 0.00000000 0.00000000
C 2 1 0 1.508407391062 114.09558525 0.00000000
C 3 2 1 1.356280520575 126.35478032 17.93240198
C 4 3 2 1.453934910997 124.07751750 177.81765565
C 5 4 3 1.353245442212 124.73257446 180.43697071
C 2 1 3 1.550414500085 111.02390281 125.48005961
C 7 2 1 1.532198990013 111.44839788 43.97283220
C 8 7 2 1.534581425484 110.96585629 298.95038258
C 1 2 3 1.348610157495 123.91960709 220.88099217
H 1 2 3 1.103338756013 116.61014216 41.87821224
H 2 1 3 1.118888670226 107.44448786 242.33391423
H 3 2 1 1.106265503725 115.31927739 195.07571938
H 4 3 2 1.105117482331 119.14943441 358.18053327
H 5 4 3 1.105729308590 116.22715291 0.37917268
H 6 5 4 1.100404826955 121.66918681 179.84983797
H 6 5 4 1.102738657263 121.21320748 359.91967975
H 7 2 1 1.109881671676 109.81980713 167.59502483
H 7 2 1 1.112197373409 108.13324290 283.52829663
H 8 7 2 1.109633720882 110.46947400 176.03513018
H 8 7 2 1.112527812333 109.09391503 59.32827875
H 9 8 7 1.115728742980 110.26239088 282.73269856
H 9 8 7 1.111907499572 110.58162467 167.25679499
H 10 1 2 1.103767027908 119.08160628 179.56552800
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.857186023602 0.00000000 0.00000000
C 2 1 0 2.850476867489 114.09558525 0.00000000
C 3 2 1 2.562998744660 126.35478032 17.93240198
C 4 3 2 2.747538798331 124.07751750 177.81765565
C 5 4 3 2.557263277757 124.73257446 180.43697071
C 2 1 3 2.929858799221 111.02390281 125.48005961
C 7 2 1 2.895436473796 111.44839788 43.97283220
C 8 7 2 2.899938624368 110.96585629 298.95038258
C 1 2 3 2.548503859091 123.91960709 220.88099217
H 1 2 3 2.085008081806 116.61014216 41.87821224
H 2 1 3 2.114393161074 107.44448786 242.33391423
H 3 2 1 2.090538833444 115.31927739 195.07571938
H 4 3 2 2.088369387414 119.14943441 358.18053327
H 5 4 3 2.089525571484 116.22715291 0.37917268
H 6 5 4 2.079463759389 121.66918681 179.84983797
H 6 5 4 2.083874059515 121.21320748 359.91967975
H 7 2 1 2.097372400526 109.81980713 167.59502483
H 7 2 1 2.101748442609 108.13324290 283.52829663
H 8 7 2 2.096903841432 110.46947400 176.03513018
H 8 7 2 2.102372881680 109.09391503 59.32827875
H 9 8 7 2.108421763976 110.26239088 282.73269856
H 9 8 7 2.101200660444 110.58162467 167.25679499
H 10 1 2 2.085817398399 119.08160628 179.56552800
************************************************************
* 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 ... 4624
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11550
la=0 lb=0: 1540 shell pairs
la=1 lb=0: 1740 shell pairs
la=1 lb=1: 513 shell pairs
la=2 lb=0: 502 shell pairs
la=2 lb=1: 284 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.52
MB left = 4086.48
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.600364400448 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.631e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104759
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4365
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6297195417588455 0.00e+00 8.82e-05 6.11e-04 4.44e-05 0.3
*** Restarting incremental Fock matrix formation ***
2 -388.6297235121941185 -3.97e-06 3.73e-05 1.73e-04 4.45e-05 0.2
3 -388.6297238147988082 -3.03e-07 2.54e-05 2.93e-04 6.34e-05 0.2
4 -388.6297236637225296 1.51e-07 1.89e-05 2.22e-04 1.37e-04 0.2
5 -388.6297238582784530 -1.95e-07 9.53e-06 7.30e-05 1.48e-05 0.2
6 -388.6297238390130815 1.93e-08 6.23e-06 6.27e-05 2.94e-05 0.2
7 -388.6297238640180467 -2.50e-08 3.33e-06 2.79e-05 5.92e-06 0.1
8 -388.6297238590325378 4.99e-09 2.20e-06 1.66e-05 9.04e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62972386173624 Eh -10575.15242 eV
Components:
Nuclear Repulsion : 486.60036440044780 Eh 13241.06908 eV
Electronic Energy : -875.23008826218404 Eh -23816.22149 eV
One Electron Energy: -1487.40732891366451 Eh -40474.41110 eV
Two Electron Energy: 612.17724065148047 Eh 16658.18960 eV
Virial components:
Potential Energy : -772.52710615873980 Eh -21021.53127 eV
Kinetic Energy : 383.89738229700350 Eh 10446.37886 eV
Virial Ratio : 2.01232710037359
DFT components:
N(Alpha) : 37.000036049837 electrons
N(Beta) : 37.000036049837 electrons
N(Total) : 74.000072099673 electrons
E(X) : -56.319854693642 Eh
E(C) : -2.426716325944 Eh
E(XC) : -58.746571019586 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.9855e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.6623e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.2042e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.0149e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.0390e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2498e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023153998
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.652877859958
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.7 sec)
Dispersion correction ... done ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000006816 -0.000289859 0.000288795
2 C : -0.000036830 -0.000180673 -0.000176427
3 C : -0.000240901 -0.000112309 -0.000268246
4 C : -0.000382477 0.000030160 0.000029082
5 C : -0.000326140 0.000080597 -0.000029013
6 C : -0.000299416 0.000112837 0.000129274
7 C : 0.000151313 0.000166648 -0.000347475
8 C : 0.000377666 0.000096043 -0.000189256
9 C : 0.000378344 0.000117568 0.000184813
10 C : 0.000256541 -0.000114237 0.000450767
11 H : -0.000005699 -0.000109298 0.000110308
12 H : -0.000026853 -0.000092574 -0.000070247
13 H : -0.000064338 -0.000025184 -0.000092204
14 H : -0.000106993 0.000021033 0.000039820
15 H : -0.000072908 0.000018180 -0.000011795
16 H : -0.000054441 0.000020339 0.000014993
17 H : -0.000068908 0.000027705 0.000033610
18 H : 0.000039056 0.000046562 -0.000137697
19 H : 0.000048226 0.000095386 -0.000080901
20 H : 0.000094577 0.000051461 -0.000060580
21 H : 0.000107570 0.000000161 -0.000061700
22 H : 0.000091442 0.000060099 0.000063222
23 H : 0.000101819 0.000009068 0.000050262
24 H : 0.000032533 -0.000029713 0.000130594
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 ... 0.0013374071
RMS gradient ... 0.0001576149
MAX gradient ... 0.0004507674
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000028062 0.000042019 0.000251732
2 C : 0.000303126 -0.000316105 -0.000159613
3 C : -0.000179965 0.000068810 -0.000137608
4 C : -0.000257885 0.000078834 0.000131163
5 C : 0.000154536 -0.000046805 -0.000112737
6 C : 0.000063141 -0.000005232 0.000096328
7 C : -0.000115508 0.000154964 -0.000293044
8 C : 0.000213999 0.000190978 0.000103788
9 C : -0.000094168 -0.000092328 -0.000031737
10 C : -0.000020004 -0.000029044 0.000039050
11 H : -0.000052703 -0.000023977 -0.000060115
12 H : -0.000052133 0.000038131 -0.000016748
13 H : 0.000069330 -0.000016993 -0.000024589
14 H : 0.000016020 -0.000005952 0.000042991
15 H : -0.000004679 0.000009175 -0.000023065
16 H : -0.000048151 0.000017700 0.000019290
17 H : -0.000074333 0.000030448 0.000042018
18 H : -0.000024774 -0.000020094 0.000007183
19 H : 0.000035854 -0.000050367 0.000133380
20 H : -0.000007322 -0.000062937 -0.000053724
21 H : -0.000046880 -0.000016233 -0.000043533
22 H : 0.000077529 -0.000003568 0.000001899
23 H : -0.000015754 0.000039630 0.000079196
24 H : 0.000032660 0.000018947 0.000008495
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0003315293 0.0000861801 -0.0002832363
Norm of the Cartesian gradient ... 0.0008940779
RMS gradient ... 0.0001053681
MAX gradient ... 0.0003161051
-------
TIMINGS
-------
Total SCF gradient time .... 1.035 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.048 sec ( 4.7%)
RI-J Coulomb gradient .... 0.227 sec ( 21.9%)
XC gradient .... 0.701 sec ( 67.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 115
Current Energy .... -388.652877860 Eh
Current gradient norm .... 0.000894078 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 .... 0.999968930
Lowest eigenvalues of augmented Hessian:
-0.000002588 0.003497743 0.013809032 0.016458837 0.019499437
Length of the computed step .... 0.007883025
The final length of the internal step .... 0.007883025
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0007350958
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0012879676 RMS(Int)= 0.0007351041
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001294
Previously predicted energy change .... -0.000003590
Actually observed energy change .... -0.000004853
Ratio of predicted to observed change .... 1.351597751
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000048529 0.0000050000 YES
RMS gradient 0.0000600399 0.0001000000 YES
MAX gradient 0.0002745835 0.0003000000 YES
RMS step 0.0007350958 0.0020000000 YES
MAX step 0.0029674562 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0005 Max(Angles) 0.07
Max(Dihed) 0.17 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) 1.5120 0.000177 -0.0002 1.5118
2. B(C 2,C 1) 1.5084 0.000275 -0.0005 1.5079
3. B(C 3,C 2) 1.3563 0.000248 -0.0001 1.3562
4. B(C 4,C 3) 1.4539 -0.000087 0.0001 1.4540
5. B(C 5,C 4) 1.3532 0.000154 -0.0001 1.3532
6. B(C 6,C 1) 1.5504 0.000122 -0.0001 1.5503
7. B(C 7,C 6) 1.5322 0.000140 -0.0003 1.5319
8. B(C 8,C 7) 1.5346 0.000097 0.0000 1.5346
9. B(C 9,C 8) 1.5066 0.000035 0.0000 1.5066
10. B(C 9,C 0) 1.3486 0.000017 -0.0000 1.3486
11. B(H 10,C 0) 1.1033 0.000016 -0.0000 1.1033
12. B(H 11,C 1) 1.1189 -0.000032 0.0001 1.1190
13. B(H 12,C 2) 1.1063 0.000003 0.0000 1.1063
14. B(H 13,C 3) 1.1051 0.000045 -0.0000 1.1051
15. B(H 14,C 4) 1.1057 0.000024 -0.0000 1.1057
16. B(H 15,C 5) 1.1004 0.000045 -0.0001 1.1003
17. B(H 16,C 5) 1.1027 0.000022 -0.0000 1.1027
18. B(H 17,C 6) 1.1099 -0.000004 0.0000 1.1099
19. B(H 18,C 6) 1.1122 -0.000013 0.0000 1.1122
20. B(H 19,C 7) 1.1096 -0.000023 0.0000 1.1097
21. B(H 20,C 7) 1.1125 0.000015 -0.0000 1.1125
22. B(H 21,C 8) 1.1157 0.000001 -0.0000 1.1157
23. B(H 22,C 8) 1.1119 -0.000008 -0.0000 1.1119
24. B(H 23,C 9) 1.1038 0.000009 -0.0000 1.1038
25. A(C 1,C 0,H 10) 116.61 -0.000067 0.03 116.64
26. A(C 1,C 0,C 9) 123.92 -0.000024 0.01 123.93
27. A(C 9,C 0,H 10) 119.46 0.000091 -0.04 119.42
28. A(C 0,C 1,H 11) 107.44 0.000047 -0.04 107.40
29. A(C 0,C 1,C 2) 114.10 -0.000057 0.03 114.13
30. A(C 2,C 1,C 6) 110.37 -0.000033 0.05 110.42
31. A(C 6,C 1,H 11) 107.14 0.000022 -0.04 107.10
32. A(C 2,C 1,H 11) 106.38 -0.000000 -0.00 106.37
33. A(C 0,C 1,C 6) 111.02 0.000027 0.00 111.03
34. A(C 3,C 2,H 12) 118.27 0.000076 -0.03 118.24
35. A(C 1,C 2,H 12) 115.32 -0.000087 0.03 115.35
36. A(C 1,C 2,C 3) 126.35 0.000011 -0.00 126.35
37. A(C 2,C 3,C 4) 124.08 0.000011 0.00 124.08
38. A(C 4,C 3,H 13) 116.77 -0.000000 -0.01 116.76
39. A(C 2,C 3,H 13) 119.15 -0.000011 0.01 119.16
40. A(C 5,C 4,H 14) 119.04 0.000010 0.00 119.04
41. A(C 3,C 4,H 14) 116.23 0.000009 -0.01 116.22
42. A(C 3,C 4,C 5) 124.73 -0.000019 0.01 124.74
43. A(H 15,C 5,H 16) 117.12 -0.000081 0.03 117.15
44. A(C 4,C 5,H 16) 121.21 0.000103 -0.04 121.17
45. A(C 4,C 5,H 15) 121.67 -0.000022 0.00 121.67
46. A(C 1,C 6,C 7) 111.45 -0.000042 0.03 111.48
47. A(C 7,C 6,H 18) 109.54 -0.000106 0.05 109.59
48. A(C 1,C 6,H 18) 108.13 0.000004 0.02 108.16
49. A(C 7,C 6,H 17) 111.15 0.000045 -0.06 111.10
50. A(C 1,C 6,H 17) 109.82 0.000002 0.01 109.83
51. A(H 17,C 6,H 18) 106.59 0.000101 -0.06 106.52
52. A(C 6,C 7,H 19) 110.47 0.000020 -0.02 110.45
53. A(C 8,C 7,H 20) 109.22 0.000052 -0.01 109.21
54. A(C 6,C 7,H 20) 109.09 -0.000059 0.03 109.13
55. A(C 8,C 7,H 19) 110.50 0.000042 -0.04 110.47
56. A(C 6,C 7,C 8) 110.97 -0.000040 0.03 111.00
57. A(H 19,C 7,H 20) 106.47 -0.000016 -0.01 106.46
58. A(H 21,C 8,H 22) 104.83 -0.000069 0.07 104.90
59. A(C 7,C 8,C 9) 111.92 0.000090 -0.03 111.89
60. A(C 9,C 8,H 22) 109.64 -0.000046 0.02 109.65
61. A(C 7,C 8,H 22) 110.58 0.000061 -0.03 110.56
62. A(C 9,C 8,H 21) 109.36 0.000007 -0.02 109.34
63. A(C 7,C 8,H 21) 110.26 -0.000054 0.00 110.26
64. A(C 0,C 9,C 8) 123.52 -0.000018 0.01 123.52
65. A(C 8,C 9,H 23) 117.40 -0.000036 0.01 117.41
66. A(C 0,C 9,H 23) 119.08 0.000053 -0.02 119.06
67. D(C 6,C 1,C 0,H 10) 167.36 -0.000038 0.03 167.39
68. D(C 6,C 1,C 0,C 9) -13.64 -0.000042 0.03 -13.61
69. D(C 2,C 1,C 0,H 10) 41.88 0.000030 -0.06 41.82
70. D(H 11,C 1,C 0,C 9) 103.21 0.000028 -0.04 103.17
71. D(C 2,C 1,C 0,C 9) -139.12 0.000026 -0.06 -139.18
72. D(C 3,C 2,C 1,C 6) -107.89 0.000009 0.02 -107.87
73. D(C 3,C 2,C 1,C 0) 17.93 -0.000026 0.08 18.02
74. D(H 12,C 2,C 1,C 6) 69.25 0.000009 0.01 69.26
75. D(C 3,C 2,C 1,H 11) 136.21 -0.000000 0.05 136.26
76. D(H 12,C 2,C 1,C 0) -164.92 -0.000026 0.08 -164.85
77. D(H 13,C 3,C 2,H 12) -178.89 -0.000007 0.00 -178.89
78. D(H 13,C 3,C 2,C 1) -1.82 -0.000010 -0.00 -1.82
79. D(C 4,C 3,C 2,H 12) 0.75 -0.000011 0.01 0.76
80. D(C 4,C 3,C 2,C 1) 177.82 -0.000015 0.01 177.83
81. D(C 5,C 4,C 3,C 2) -179.56 0.000001 0.01 -179.55
82. D(H 14,C 4,C 3,H 13) -179.98 -0.000003 0.02 -179.96
83. D(H 14,C 4,C 3,C 2) 0.38 0.000001 0.01 0.38
84. D(C 5,C 4,C 3,H 13) 0.08 -0.000004 0.02 0.10
85. D(H 16,C 5,C 4,H 14) 179.98 0.000002 -0.00 179.98
86. D(H 16,C 5,C 4,C 3) -0.08 0.000003 -0.01 -0.09
87. D(H 15,C 5,C 4,H 14) -0.09 0.000002 -0.00 -0.10
88. D(H 15,C 5,C 4,C 3) 179.85 0.000003 -0.01 179.84
89. D(H 17,C 6,C 1,H 11) 50.55 -0.000011 -0.05 50.50
90. D(H 17,C 6,C 1,C 2) -64.87 -0.000006 -0.05 -64.91
91. D(H 17,C 6,C 1,C 0) 167.60 0.000074 -0.13 167.47
92. D(C 7,C 6,C 1,H 11) -73.07 -0.000041 -0.01 -73.08
93. D(C 7,C 6,C 1,C 2) 171.51 -0.000036 -0.01 171.50
94. D(C 7,C 6,C 1,C 0) 43.97 0.000044 -0.08 43.89
95. D(C 8,C 7,C 6,H 18) 58.57 -0.000060 0.13 58.70
96. D(C 8,C 7,C 6,H 17) 176.09 0.000025 0.05 176.14
97. D(C 8,C 7,C 6,C 1) -61.05 0.000030 0.05 -61.00
98. D(H 19,C 7,C 6,H 18) -64.35 -0.000101 0.17 -64.18
99. D(H 19,C 7,C 6,H 17) 53.17 -0.000015 0.09 53.26
100. D(H 19,C 7,C 6,C 1) 176.04 -0.000010 0.09 176.12
101. D(H 21,C 8,C 7,H 20) 162.43 0.000011 0.01 162.44
102. D(H 21,C 8,C 7,H 19) 45.63 -0.000025 0.04 45.67
103. D(H 21,C 8,C 7,C 6) -77.27 -0.000053 0.06 -77.20
104. D(C 9,C 8,C 7,H 20) -75.60 0.000043 -0.05 -75.64
105. D(C 9,C 8,C 7,H 19) 167.60 0.000007 -0.01 167.59
106. D(C 9,C 8,C 7,C 6) 44.71 -0.000020 0.01 44.72
107. D(H 23,C 9,C 8,H 21) -72.81 0.000012 -0.07 -72.88
108. D(H 23,C 9,C 8,C 7) 164.70 0.000015 -0.03 164.67
109. D(C 0,C 9,C 8,H 22) -137.58 -0.000074 -0.03 -137.60
110. D(C 0,C 9,C 8,H 21) 108.00 0.000030 -0.10 107.89
111. D(C 0,C 9,C 8,C 7) -14.49 0.000033 -0.07 -14.56
112. D(H 23,C 9,C 0,H 10) -1.46 -0.000001 0.02 -1.44
113. D(H 23,C 9,C 0,C 1) 179.57 0.000005 0.02 179.59
114. D(C 8,C 9,C 0,H 10) 177.72 -0.000020 0.05 177.77
115. D(C 8,C 9,C 0,C 1) -1.26 -0.000014 0.05 -1.20
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.718 %)
Internal coordinates : 0.000 s ( 0.784 %)
B/P matrices and projection : 0.001 s (38.590 %)
Hessian update/contruction : 0.000 s ( 9.729 %)
Making the step : 0.001 s (32.648 %)
Converting the step to Cartesian: 0.000 s ( 2.906 %)
Storing new data : 0.000 s ( 0.816 %)
Checking convergence : 0.000 s ( 1.077 %)
Final printing : 0.000 s (12.733 %)
Total time : 0.003 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 11 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.647379 -1.099217 0.856867
C 0.317340 -0.823428 -0.592442
C -1.127542 -0.469481 -0.839018
C -2.022904 -0.052382 0.090267
C -3.395855 0.319892 -0.210653
C -4.297496 0.745811 0.704061
C 1.249144 0.269017 -1.176946
C 2.706314 0.044601 -0.761169
C 2.857562 0.100621 0.764947
C 1.774394 -0.677528 1.465739
H -0.085060 -1.696685 1.426001
H 0.513810 -1.764348 -1.165304
H -1.453908 -0.519712 -1.894852
H -1.707504 0.021282 1.146825
H -3.701995 0.242145 -1.270300
H -5.325061 1.017500 0.419382
H -4.030095 0.836075 1.770053
H 1.148871 0.297636 -2.281968
H 0.902379 1.257130 -0.802162
H 3.367200 0.793726 -1.244323
H 3.040069 -0.952043 -1.125828
H 2.838334 1.159287 1.116549
H 3.853951 -0.284909 1.072922
H 1.930670 -0.919082 2.531350
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.223370 -2.077219 1.619244
1 C 6.0000 0 12.011 0.599685 -1.556054 -1.119554
2 C 6.0000 0 12.011 -2.130745 -0.887190 -1.585514
3 C 6.0000 0 12.011 -3.822734 -0.098987 0.170581
4 C 6.0000 0 12.011 -6.417237 0.604509 -0.398077
5 C 6.0000 0 12.011 -8.121090 1.409378 1.330483
6 C 6.0000 0 12.011 2.360540 0.508368 -2.224106
7 C 6.0000 0 12.011 5.114192 0.084283 -1.438401
8 C 6.0000 0 12.011 5.400010 0.190146 1.445539
9 C 6.0000 0 12.011 3.353119 -1.280342 2.769846
10 H 1.0000 0 1.008 -0.160740 -3.206270 2.694752
11 H 1.0000 0 1.008 0.970960 -3.334135 -2.202105
12 H 1.0000 0 1.008 -2.747489 -0.982113 -3.580752
13 H 1.0000 0 1.008 -3.226715 0.040216 2.167185
14 H 1.0000 0 1.008 -6.995757 0.457588 -2.400519
15 H 1.0000 0 1.008 -10.062907 1.922796 0.792517
16 H 1.0000 0 1.008 -7.615776 1.579953 3.344915
17 H 1.0000 0 1.008 2.171051 0.562451 -4.312294
18 H 1.0000 0 1.008 1.705250 2.375631 -1.515866
19 H 1.0000 0 1.008 6.363086 1.499924 -2.351430
20 H 1.0000 0 1.008 5.744898 -1.799101 -2.127507
21 H 1.0000 0 1.008 5.363674 2.190735 2.109971
22 H 1.0000 0 1.008 7.282911 -0.538399 2.027529
23 H 1.0000 0 1.008 3.648438 -1.736814 4.783558
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.511781439017 0.00000000 0.00000000
C 2 1 0 1.507899438187 114.12785364 0.00000000
C 3 2 1 1.356177190313 126.35319683 18.01677109
C 4 3 2 1.454007429898 124.07906865 177.82608616
C 5 4 3 1.353168489166 124.74049046 180.44661884
C 2 1 3 1.550271192556 111.02573614 125.57070719
C 7 2 1 1.531854362521 111.48048163 43.88858227
C 8 7 2 1.534614731827 110.99723494 299.00111747
C 1 2 3 1.348595210329 123.93339150 220.82158297
H 1 2 3 1.103335328941 116.63954822 41.82119593
H 2 1 3 1.118973300767 107.40160212 242.34892385
H 3 2 1 1.106265970931 115.34686647 195.15351240
H 4 3 2 1.105086798221 119.15705849 358.17715869
H 5 4 3 1.105719923960 116.21673917 0.38421663
H 6 5 4 1.100340104452 121.67342251 179.84022631
H 6 5 4 1.102718759865 121.17499892 359.91103047
H 7 2 1 1.109930637365 109.83029273 167.46813059
H 7 2 1 1.112239369447 108.15555242 283.34405764
H 8 7 2 1.109683365513 110.45374449 176.12244079
H 8 7 2 1.112505113002 109.12633864 59.41274029
H 9 8 7 1.115691324696 110.26347585 282.79559668
H 9 8 7 1.111877390129 110.55560595 167.25074272
H 10 1 2 1.103764680309 119.06297618 179.58737431
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.856852894087 0.00000000 0.00000000
C 2 1 0 2.849516975668 114.12785364 0.00000000
C 3 2 1 2.562803478762 126.35319683 18.01677109
C 4 3 2 2.747675839195 124.07906865 177.82608616
C 5 4 3 2.557117857575 124.74049046 180.44661884
C 2 1 3 2.929587987238 111.02573614 125.57070719
C 7 2 1 2.894785222218 111.48048163 43.88858227
C 8 7 2 2.900001564234 110.99723494 299.00111747
C 1 2 3 2.548475613041 123.93339150 220.82158297
H 1 2 3 2.085001605578 116.63954822 41.82119593
H 2 1 3 2.114553089620 107.40160212 242.34892385
H 3 2 1 2.090539716336 115.34686647 195.15351240
H 4 3 2 2.088311402850 119.15705849 358.17715869
H 5 4 3 2.089507837104 116.21673917 0.38421663
H 6 5 4 2.079341451585 121.67342251 179.84022631
H 6 5 4 2.083836458883 121.17499892 359.91103047
H 7 2 1 2.097464932268 109.83029273 167.46813059
H 7 2 1 2.101827803621 108.15555242 283.34405764
H 8 7 2 2.096997656187 110.45374449 176.12244079
H 8 7 2 2.102329986161 109.12633864 59.41274029
H 9 8 7 2.108351053668 110.26347585 282.79559668
H 9 8 7 2.101143761843 110.55560595 167.25074272
H 10 1 2 2.085812962079 119.06297618 179.58737431
---------------------
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 ... 4624
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 11551
la=0 lb=0: 1540 shell pairs
la=1 lb=0: 1740 shell pairs
la=1 lb=1: 513 shell pairs
la=2 lb=0: 502 shell pairs
la=2 lb=1: 284 shell pairs
la=2 lb=2: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.52
MB left = 4086.48
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.609985204219 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.628e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.007 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104761
Total number of batches ... 1650
Average number of points per batch ... 63
Average number of grid points per atom ... 4365
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.5 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 .... 486.6099852042 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 12.4 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 ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6297233596384899 0.00e+00 6.56e-05 5.04e-04 4.37e-05 0.2
*** Restarting incremental Fock matrix formation ***
2 -388.6297255921439842 -2.23e-06 2.99e-05 1.68e-04 4.23e-05 0.2
3 -388.6297257138405143 -1.22e-07 2.52e-05 2.78e-04 7.17e-05 0.1
4 -388.6297256696528279 4.42e-08 1.85e-05 1.55e-04 8.97e-05 0.1
5 -388.6297257993934977 -1.30e-07 1.08e-05 1.52e-04 2.32e-05 0.1
6 -388.6297257696351721 2.98e-08 7.77e-06 1.06e-04 4.27e-05 0.1
7 -388.6297258109514701 -4.13e-08 4.01e-06 4.88e-05 4.71e-06 0.1
8 -388.6297258082041139 2.75e-09 2.55e-06 3.08e-05 6.63e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.62972581324760 Eh -10575.15247 eV
Components:
Nuclear Repulsion : 486.60998520421862 Eh 13241.33087 eV
Electronic Energy : -875.23971101746622 Eh -23816.48334 eV
One Electron Energy: -1487.42599117635700 Eh -40474.91893 eV
Two Electron Energy: 612.18628015889078 Eh 16658.43558 eV
Virial components:
Potential Energy : -772.52925701356583 Eh -21021.58980 eV
Kinetic Energy : 383.89953120031822 Eh 10446.43733 eV
Virial Ratio : 2.01232143888829
DFT components:
N(Alpha) : 37.000036839029 electrons
N(Beta) : 37.000036839029 electrons
N(Total) : 74.000073678058 electrons
E(X) : -56.320359127719 Eh
E(C) : -2.426751207384 Eh
E(XC) : -58.747110335103 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.7474e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.0801e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.5495e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.7566e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.6350e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3070e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.909879 -269.6615
1 2.0000 -9.900532 -269.4072
2 2.0000 -9.900372 -269.4028
3 2.0000 -9.900348 -269.4022
4 2.0000 -9.898603 -269.3547
5 2.0000 -9.897744 -269.3313
6 2.0000 -9.895679 -269.2751
7 2.0000 -9.895168 -269.2612
8 2.0000 -9.892640 -269.1924
9 2.0000 -9.892502 -269.1887
10 2.0000 -0.759284 -20.6612
11 2.0000 -0.718549 -19.5527
12 2.0000 -0.682665 -18.5763
13 2.0000 -0.661642 -18.0042
14 2.0000 -0.630810 -17.1652
15 2.0000 -0.563887 -15.3441
16 2.0000 -0.535103 -14.5609
17 2.0000 -0.507235 -13.8026
18 2.0000 -0.487259 -13.2590
19 2.0000 -0.452541 -12.3143
20 2.0000 -0.440182 -11.9780
21 2.0000 -0.408789 -11.1237
22 2.0000 -0.402953 -10.9649
23 2.0000 -0.386392 -10.5143
24 2.0000 -0.364950 -9.9308
25 2.0000 -0.362000 -9.8505
26 2.0000 -0.348699 -9.4886
27 2.0000 -0.341087 -9.2814
28 2.0000 -0.333327 -9.0703
29 2.0000 -0.321097 -8.7375
30 2.0000 -0.300246 -8.1701
31 2.0000 -0.286690 -7.8012
32 2.0000 -0.285753 -7.7757
33 2.0000 -0.276641 -7.5278
34 2.0000 -0.266307 -7.2466
35 2.0000 -0.216153 -5.8818
36 2.0000 -0.194838 -5.3018
37 0.0000 -0.056543 -1.5386
38 0.0000 -0.019992 -0.5440
39 0.0000 0.033238 0.9045
40 0.0000 0.038303 1.0423
41 0.0000 0.046887 1.2759
42 0.0000 0.065494 1.7822
43 0.0000 0.070564 1.9202
44 0.0000 0.078612 2.1391
45 0.0000 0.080954 2.2029
46 0.0000 0.100569 2.7366
47 0.0000 0.105552 2.8722
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.039754
1 C : 0.027990
2 C : -0.075286
3 C : 0.014610
4 C : -0.011856
5 C : -0.056643
6 C : -0.009494
7 C : -0.001091
8 C : 0.043457
9 C : -0.092890
10 H : 0.005008
11 H : 0.025450
12 H : -0.002839
13 H : -0.001202
14 H : -0.000762
15 H : 0.032011
16 H : 0.025342
17 H : 0.010638
18 H : 0.022010
19 H : 0.014598
20 H : 0.017468
21 H : 0.029811
22 H : 0.021749
23 H : 0.001675
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.158269 s : 3.158269
pz : 0.946994 p : 2.850711
px : 0.934638
py : 0.969079
dz2 : 0.007472 d : 0.030773
dxz : 0.008724
dyz : 0.005803
dx2y2 : 0.003939
dxy : 0.004836
1 C s : 2.963471 s : 2.963471
pz : 1.000650 p : 2.967436
px : 0.966655
py : 1.000132
dz2 : 0.008610 d : 0.041103
dxz : 0.007415
dyz : 0.008697
dx2y2 : 0.009167
dxy : 0.007214
2 C s : 3.216098 s : 3.216098
pz : 0.905072 p : 2.828169
px : 0.934542
py : 0.988555
dz2 : 0.008531 d : 0.031018
dxz : 0.008388
dyz : 0.002804
dx2y2 : 0.005286
dxy : 0.006009
3 C s : 3.157677 s : 3.157677
pz : 0.922355 p : 2.795952
px : 0.894945
py : 0.978652
dz2 : 0.008466 d : 0.031761
dxz : 0.008818
dyz : 0.003060
dx2y2 : 0.005650
dxy : 0.005766
4 C s : 3.158347 s : 3.158347
pz : 0.910191 p : 2.820600
px : 0.940873
py : 0.969536
dz2 : 0.008966 d : 0.032910
dxz : 0.008678
dyz : 0.002988
dx2y2 : 0.006085
dxy : 0.006193
5 C s : 3.133904 s : 3.133904
pz : 0.941450 p : 2.900423
px : 0.947632
py : 1.011341
dz2 : 0.007830 d : 0.022316
dxz : 0.005795
dyz : 0.002470
dx2y2 : 0.003525
dxy : 0.002695
6 C s : 3.046569 s : 3.046569
pz : 0.978661 p : 2.930612
px : 0.952498
py : 0.999454
dz2 : 0.008687 d : 0.032312
dxz : 0.004584
dyz : 0.003458
dx2y2 : 0.007936
dxy : 0.007648
7 C s : 3.015915 s : 3.015915
pz : 0.988056 p : 2.952518
px : 0.975584
py : 0.988878
dz2 : 0.007789 d : 0.032658
dxz : 0.007167
dyz : 0.005768
dx2y2 : 0.005480
dxy : 0.006454
8 C s : 2.959873 s : 2.959873
pz : 0.970102 p : 2.963687
px : 0.991100
py : 1.002485
dz2 : 0.007695 d : 0.032982
dxz : 0.006695
dyz : 0.006645
dx2y2 : 0.007520
dxy : 0.004427
9 C s : 3.176792 s : 3.176792
pz : 0.895627 p : 2.884266
px : 0.998975
py : 0.989664
dz2 : 0.008222 d : 0.031832
dxz : 0.006974
dyz : 0.003431
dx2y2 : 0.006946
dxy : 0.006260
10 H s : 0.972606 s : 0.972606
pz : 0.006212 p : 0.022387
px : 0.008607
py : 0.007568
11 H s : 0.953106 s : 0.953106
pz : 0.006437 p : 0.021444
px : 0.004621
py : 0.010386
12 H s : 0.980578 s : 0.980578
pz : 0.012900 p : 0.022261
px : 0.004605
py : 0.004757
13 H s : 0.978477 s : 0.978477
pz : 0.013228 p : 0.022726
px : 0.004776
py : 0.004723
14 H s : 0.978517 s : 0.978517
pz : 0.013067 p : 0.022246
px : 0.004625
py : 0.004553
15 H s : 0.944845 s : 0.944845
pz : 0.004877 p : 0.023145
px : 0.012584
py : 0.005684
16 H s : 0.951529 s : 0.951529
pz : 0.013165 p : 0.023129
px : 0.004894
py : 0.005070
17 H s : 0.967769 s : 0.967769
pz : 0.012892 p : 0.021593
px : 0.004078
py : 0.004623
18 H s : 0.956378 s : 0.956378
pz : 0.005816 p : 0.021613
px : 0.004877
py : 0.010919
19 H s : 0.963765 s : 0.963765
pz : 0.005718 p : 0.021637
px : 0.007235
py : 0.008683
20 H s : 0.960801 s : 0.960801
pz : 0.005078 p : 0.021731
px : 0.005217
py : 0.011436
21 H s : 0.948005 s : 0.948005
pz : 0.004934 p : 0.022184
px : 0.005055
py : 0.012195
22 H s : 0.956286 s : 0.956286
pz : 0.004662 p : 0.021965
px : 0.011261
py : 0.006042
23 H s : 0.976297 s : 0.976297
pz : 0.012998 p : 0.022028
px : 0.004043
py : 0.004987
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.043615
1 C : -0.046606
2 C : -0.019862
3 C : -0.047762
4 C : -0.035176
5 C : -0.065636
6 C : -0.030755
7 C : -0.043751
8 C : -0.049954
9 C : -0.043841
10 H : 0.028548
11 H : 0.044799
12 H : 0.025503
13 H : 0.030602
14 H : 0.030947
15 H : 0.028269
16 H : 0.025665
17 H : 0.026734
18 H : 0.028947
19 H : 0.028808
20 H : 0.027876
21 H : 0.037303
22 H : 0.035344
23 H : 0.027613
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.881324 s : 2.881324
pz : 1.023976 p : 3.078797
px : 1.050330
py : 1.004491
dz2 : 0.021460 d : 0.083493
dxz : 0.025732
dyz : 0.013564
dx2y2 : 0.009790
dxy : 0.012947
1 C s : 2.840589 s : 2.840589
pz : 1.041486 p : 3.102080
px : 1.022468
py : 1.038126
dz2 : 0.024106 d : 0.103937
dxz : 0.016557
dyz : 0.021660
dx2y2 : 0.022743
dxy : 0.018871
2 C s : 2.887508 s : 2.887508
pz : 1.055051 p : 3.049270
px : 1.023956
py : 0.970263
dz2 : 0.024685 d : 0.083084
dxz : 0.024701
dyz : 0.006689
dx2y2 : 0.013903
dxy : 0.013107
3 C s : 2.875758 s : 2.875758
pz : 1.060172 p : 3.084960
px : 1.037183
py : 0.987605
dz2 : 0.024815 d : 0.087043
dxz : 0.026368
dyz : 0.007285
dx2y2 : 0.014874
dxy : 0.013701
4 C s : 2.879506 s : 2.879506
pz : 1.058484 p : 3.066955
px : 1.042990
py : 0.965480
dz2 : 0.025608 d : 0.088715
dxz : 0.025843
dyz : 0.007150
dx2y2 : 0.015496
dxy : 0.014618
5 C s : 2.899804 s : 2.899804
pz : 1.055019 p : 3.103246
px : 1.046497
py : 1.001729
dz2 : 0.022337 d : 0.062587
dxz : 0.018075
dyz : 0.006082
dx2y2 : 0.009341
dxy : 0.006751
6 C s : 2.852575 s : 2.852575
pz : 1.046019 p : 3.094914
px : 1.011227
py : 1.037667
dz2 : 0.023280 d : 0.083266
dxz : 0.011422
dyz : 0.008894
dx2y2 : 0.020707
dxy : 0.018963
7 C s : 2.846952 s : 2.846952
pz : 1.022770 p : 3.112694
px : 1.028352
py : 1.061572
dz2 : 0.022607 d : 0.084105
dxz : 0.016040
dyz : 0.013292
dx2y2 : 0.016058
dxy : 0.016108
8 C s : 2.843638 s : 2.843638
pz : 1.027304 p : 3.120384
px : 1.039680
py : 1.053399
dz2 : 0.022709 d : 0.085933
dxz : 0.016497
dyz : 0.014625
dx2y2 : 0.019792
dxy : 0.012309
9 C s : 2.881877 s : 2.881877
pz : 1.033169 p : 3.077539
px : 1.049888
py : 0.994482
dz2 : 0.022797 d : 0.084425
dxz : 0.021788
dyz : 0.008889
dx2y2 : 0.015293
dxy : 0.015657
10 H s : 0.903623 s : 0.903623
pz : 0.020318 p : 0.067829
px : 0.024895
py : 0.022617
11 H s : 0.889948 s : 0.889948
pz : 0.019712 p : 0.065253
px : 0.013679
py : 0.031862
12 H s : 0.907478 s : 0.907478
pz : 0.038359 p : 0.067019
px : 0.014462
py : 0.014198
13 H s : 0.902623 s : 0.902623
pz : 0.039283 p : 0.066775
px : 0.014219
py : 0.013273
14 H s : 0.904720 s : 0.904720
pz : 0.038397 p : 0.064333
px : 0.013298
py : 0.012638
15 H s : 0.904165 s : 0.904165
pz : 0.013342 p : 0.067566
px : 0.037526
py : 0.016699
16 H s : 0.906970 s : 0.906970
pz : 0.039405 p : 0.067365
px : 0.013185
py : 0.014775
17 H s : 0.908569 s : 0.908569
pz : 0.039271 p : 0.064697
px : 0.012959
py : 0.012468
18 H s : 0.906214 s : 0.906214
pz : 0.015147 p : 0.064839
px : 0.015123
py : 0.034569
19 H s : 0.906707 s : 0.906707
pz : 0.017670 p : 0.064485
px : 0.022315
py : 0.024500
20 H s : 0.907973 s : 0.907973
pz : 0.015239 p : 0.064152
px : 0.014887
py : 0.034025
21 H s : 0.898447 s : 0.898447
pz : 0.015030 p : 0.064250
px : 0.012606
py : 0.036613
22 H s : 0.900340 s : 0.900340
pz : 0.014649 p : 0.064316
px : 0.033765
py : 0.015903
23 H s : 0.905724 s : 0.905724
pz : 0.039102 p : 0.066663
px : 0.012319
py : 0.015243
*****************************
* 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 6.0398 6.0000 -0.0398 3.9784 3.9784 -0.0000
1 C 5.9720 6.0000 0.0280 3.9359 3.9359 -0.0000
2 C 6.0753 6.0000 -0.0753 3.9432 3.9432 0.0000
3 C 5.9854 6.0000 0.0146 3.9031 3.9031 0.0000
4 C 6.0119 6.0000 -0.0119 4.0118 4.0118 0.0000
5 C 6.0566 6.0000 -0.0566 3.9090 3.9090 0.0000
6 C 6.0095 6.0000 -0.0095 4.0539 4.0539 -0.0000
7 C 6.0011 6.0000 -0.0011 4.0964 4.0964 0.0000
8 C 5.9565 6.0000 0.0435 3.9961 3.9961 0.0000
9 C 6.0929 6.0000 -0.0929 4.0199 4.0199 -0.0000
10 H 0.9950 1.0000 0.0050 0.9861 0.9861 0.0000
11 H 0.9745 1.0000 0.0255 0.9714 0.9714 -0.0000
12 H 1.0028 1.0000 -0.0028 0.9904 0.9904 0.0000
13 H 1.0012 1.0000 -0.0012 1.0076 1.0076 0.0000
14 H 1.0008 1.0000 -0.0008 0.9847 0.9847 0.0000
15 H 0.9680 1.0000 0.0320 0.9743 0.9743 0.0000
16 H 0.9747 1.0000 0.0253 0.9831 0.9831 -0.0000
17 H 0.9894 1.0000 0.0106 0.9774 0.9774 -0.0000
18 H 0.9780 1.0000 0.0220 0.9873 0.9873 0.0000
19 H 0.9854 1.0000 0.0146 0.9740 0.9740 0.0000
20 H 0.9825 1.0000 0.0175 0.9771 0.9771 0.0000
21 H 0.9702 1.0000 0.0298 0.9791 0.9791 0.0000
22 H 0.9783 1.0000 0.0217 0.9767 0.9767 0.0000
23 H 0.9983 1.0000 0.0017 0.9811 0.9811 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0021 B( 0-C , 9-C ) : 1.9075 B( 0-C , 10-H ) : 0.9483
B( 1-C , 2-C ) : 1.0029 B( 1-C , 6-C ) : 1.0459 B( 1-C , 11-H ) : 0.8612
B( 2-C , 3-C ) : 1.7825 B( 2-C , 5-C ) : 0.1443 B( 2-C , 12-H ) : 0.9534
B( 3-C , 4-C ) : 1.1367 B( 3-C , 13-H ) : 0.9395 B( 4-C , 5-C ) : 1.8721
B( 4-C , 14-H ) : 0.9583 B( 5-C , 15-H ) : 0.9429 B( 5-C , 16-H ) : 0.9455
B( 6-C , 7-C ) : 1.0852 B( 6-C , 17-H ) : 0.9266 B( 6-C , 18-H ) : 0.9352
B( 7-C , 8-C ) : 1.0978 B( 7-C , 19-H ) : 0.9274 B( 7-C , 20-H ) : 0.9322
B( 8-C , 9-C ) : 1.0435 B( 8-C , 21-H ) : 0.9101 B( 8-C , 22-H ) : 0.9201
B( 9-C , 23-H ) : 0.9522
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.890 sec
Sum of individual times .... 1.729 sec ( 91.5%)
SCF preparation .... 0.477 sec ( 25.2%)
Fock matrix formation .... 1.099 sec ( 58.2%)
Startup .... 0.005 sec ( 0.5% of F)
Split-RI-J .... 0.440 sec ( 40.1% of F)
XC integration .... 0.741 sec ( 67.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.268 sec ( 36.2% of XC)
Density eval. .... 0.143 sec ( 19.3% of XC)
XC-Functional eval. .... 0.041 sec ( 5.5% of XC)
XC-Potential eval. .... 0.163 sec ( 22.0% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.014 sec ( 0.7%)
Total Energy calculation .... 0.007 sec ( 0.3%)
Population analysis .... 0.041 sec ( 2.2%)
Orbital Transformation .... 0.010 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.011 sec ( 0.6%)
SOSCF solution .... 0.070 sec ( 3.7%)
Finished LeanSCF after 1.9 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 -0.023153569
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.652879382448
------------------------- --------------------
*** 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 ... -0.200095 -0.284951 0.046730
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 : -388.6297258132476031 Eh
Basis : AO
X Y Z
Electronic contribution: -2.240688953 -1.491476866 0.474321842
Nuclear contribution : 2.602555384 1.500196514 -0.607799375
-----------------------------------------
Total Dipole Moment : 0.361866431 0.008719648 -0.133477533
-----------------------------------------
Magnitude (a.u.) : 0.385797353
Magnitude (Debye) : 0.980618941
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.106116 0.020196 0.018529
Rotational constants in MHz : 3181.283784 605.449196 555.497686
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.359585 0.137804 0.023407
x,y,z [Debye]: 0.913994 0.350270 0.059497
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 10.8 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 ... 73.374 sec (= 1.223 min)
Startup calculation ... 13.791 sec (= 0.230 min) 18.8 %
SCF iterations ... 39.522 sec (= 0.659 min) 53.9 %
Property calculations ... 0.618 sec (= 0.010 min) 0.8 %
SCF Gradient evaluation ... 19.396 sec (= 0.323 min) 26.4 %
Geometry relaxation ... 0.046 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 20 seconds 928 msec
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