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*****************
* O R C A *
*****************
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,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
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,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 14:23:40 2026
* Host name: algochem-pc1
* Process ID: 77581
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,18}
***********************************
***************************************
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 .... 66
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 .... 119
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.4841 0.442142
2. B(C 2,C 1) 1.5222 0.384490
3. B(C 3,C 2) 1.4784 0.451540
4. B(C 4,C 3) 1.3193 0.810238
5. B(C 5,C 4) 1.4368 0.526044
6. B(C 6,C 5) 1.3135 0.827593
7. B(C 7,C 2) 1.4862 0.438857
8. B(C 7,C 6) 1.4664 0.471842
9. B(C 8,C 7) 1.5139 0.396298
10. B(C 9,C 8) 1.5073 0.406051
11. B(C 9,C 0) 1.3446 0.738183
12. B(H 10,C 0) 1.0869 0.364216
13. B(H 11,C 1) 1.1084 0.336513
14. B(H 12,C 1) 1.1087 0.336159
15. B(H 13,C 2) 1.1267 0.314720
16. B(H 14,C 3) 1.0817 0.371195
17. B(H 15,C 4) 1.1004 0.346659
18. B(H 16,C 5) 1.0818 0.371050
19. B(H 17,C 6) 1.0863 0.364984
20. B(H 18,C 7) 1.1364 0.303718
21. B(H 19,C 8) 1.1082 0.336846
22. B(H 20,C 8) 1.0907 0.359153
23. B(H 21,C 9) 1.0797 0.374049
24. A(C 9,C 0,H 10) 118.6753 0.364246
25. A(C 1,C 0,H 10) 121.1828 0.334097
26. A(C 1,C 0,C 9) 120.1419 0.421521
27. A(C 2,C 1,H 12) 111.3368 0.322198
28. A(C 2,C 1,H 11) 105.3904 0.322254
29. A(H 11,C 1,H 12) 106.8440 0.284697
30. A(C 0,C 1,H 12) 113.5865 0.329690
31. A(C 0,C 1,H 11) 111.0626 0.329748
32. A(C 0,C 1,C 2) 108.3249 0.375882
33. A(C 7,C 2,H 13) 108.5444 0.325727
34. A(C 3,C 2,H 13) 104.9189 0.327258
35. A(C 1,C 2,H 13) 103.8512 0.318746
36. A(C 1,C 2,C 3) 109.2395 0.377251
37. A(C 1,C 2,C 7) 114.4013 0.375398
38. A(C 3,C 2,C 7) 114.8628 0.386010
39. A(C 4,C 3,H 14) 118.3719 0.371320
40. A(C 2,C 3,H 14) 116.9362 0.336327
41. A(C 2,C 3,C 4) 124.6919 0.430226
42. A(C 5,C 4,H 15) 121.5271 0.341093
43. A(C 3,C 4,H 15) 118.1217 0.366984
44. A(C 3,C 4,C 5) 120.3513 0.442227
45. A(C 6,C 5,H 16) 122.2971 0.372653
46. A(C 4,C 5,H 16) 118.8738 0.345003
47. A(C 4,C 5,C 6) 118.8290 0.443925
48. A(C 5,C 6,H 17) 116.6382 0.371596
49. A(C 7,C 6,H 17) 117.4988 0.337849
50. A(C 5,C 6,C 7) 125.8629 0.435297
51. A(C 6,C 7,C 8) 109.1122 0.382134
52. A(C 2,C 7,C 8) 113.1866 0.377365
53. A(C 2,C 7,C 6) 115.4005 0.388981
54. A(C 8,C 7,H 18) 103.7303 0.318468
55. A(C 6,C 7,H 18) 104.7554 0.327712
56. A(C 2,C 7,H 18) 109.6831 0.323828
57. A(C 7,C 8,C 9) 110.2240 0.372339
58. A(H 19,C 8,H 20) 108.2210 0.287694
59. A(C 9,C 8,H 20) 109.0806 0.328658
60. A(C 7,C 8,H 20) 112.3300 0.327343
61. A(C 9,C 8,H 19) 106.1544 0.325205
62. A(C 7,C 8,H 19) 110.6169 0.323909
63. A(C 0,C 9,C 8) 114.2772 0.415174
64. A(C 8,C 9,H 21) 122.6619 0.330872
65. A(C 0,C 9,H 21) 123.0609 0.365911
66. D(C 2,C 1,C 0,H 10) -132.0138 0.014423
67. D(H 11,C 1,C 0,H 10) -16.7276 0.014423
68. D(H 12,C 1,C 0,C 9) -76.2654 0.014423
69. D(C 2,C 1,C 0,C 9) 47.9865 0.014423
70. D(H 11,C 1,C 0,C 9) 163.2727 0.014423
71. D(C 3,C 2,C 1,H 11) 65.0349 0.011768
72. D(C 7,C 2,C 1,C 0) -45.6887 0.011768
73. D(C 7,C 2,C 1,H 11) -164.6249 0.011768
74. D(C 3,C 2,C 1,H 12) -50.4445 0.011768
75. D(C 3,C 2,C 1,C 0) -176.0289 0.011768
76. D(C 7,C 2,C 1,H 12) 79.8957 0.011768
77. D(C 4,C 3,C 2,H 13) -119.4450 0.015035
78. D(C 4,C 3,C 2,C 7) -0.3526 0.015035
79. D(H 14,C 3,C 2,C 1) -50.2631 0.015035
80. D(C 4,C 3,C 2,C 1) 129.7374 0.015035
81. D(H 14,C 3,C 2,C 7) 179.6469 0.015035
82. D(H 15,C 4,C 3,H 14) 0.0647 0.047570
83. D(C 5,C 4,C 3,H 14) -179.9358 0.047570
84. D(C 5,C 4,C 3,C 2) 0.0637 0.047570
85. D(H 15,C 4,C 3,C 2) -179.9358 0.047570
86. D(H 16,C 5,C 4,H 15) 0.0975 0.018882
87. D(H 16,C 5,C 4,C 3) -179.9020 0.018882
88. D(C 6,C 5,C 4,H 15) -179.9029 0.018882
89. D(C 6,C 5,C 4,C 3) 0.0976 0.018882
90. D(H 17,C 6,C 5,H 16) 0.0626 0.049864
91. D(C 7,C 6,C 5,C 4) 0.0628 0.049864
92. D(C 7,C 6,C 5,H 16) -179.9376 0.049864
93. D(H 17,C 6,C 5,C 4) -179.9370 0.049864
94. D(C 6,C 7,C 2,H 13) 117.5086 0.015218
95. D(C 6,C 7,C 2,C 3) 0.4604 0.015218
96. D(C 6,C 7,C 2,C 1) -127.0582 0.015218
97. D(C 8,C 7,C 6,H 17) 50.9021 0.016414
98. D(C 8,C 7,C 6,C 5) -129.0977 0.016414
99. D(C 2,C 7,C 6,H 17) 179.6453 0.016414
100. D(C 2,C 7,C 6,C 5) -0.3545 0.016414
101. D(C 8,C 7,C 2,H 13) -115.7865 0.015218
102. D(C 8,C 7,C 2,C 3) 127.1653 0.015218
103. D(H 18,C 7,C 6,C 5) 120.3520 0.016414
104. D(C 8,C 7,C 2,C 1) -0.3533 0.015218
105. D(H 19,C 8,C 7,H 18) 46.3503 0.012469
106. D(H 19,C 8,C 7,C 6) -64.8818 0.012469
107. D(H 19,C 8,C 7,C 2) 165.1563 0.012469
108. D(C 9,C 8,C 7,H 18) -70.7400 0.012469
109. D(C 9,C 8,C 7,C 6) 178.0279 0.012469
110. D(C 9,C 8,C 7,C 2) 48.0660 0.012469
111. D(H 21,C 9,C 8,H 19) 10.8080 0.012221
112. D(H 21,C 9,C 8,C 7) 130.6356 0.012221
113. D(C 0,C 9,C 8,H 20) 74.4066 0.012221
114. D(C 0,C 9,C 8,H 19) -169.1919 0.012221
115. D(C 0,C 9,C 8,C 7) -49.3643 0.012221
116. D(H 21,C 9,C 0,H 10) -0.0322 0.038743
117. D(H 21,C 9,C 0,C 1) 179.9675 0.038743
118. D(C 8,C 9,C 0,H 10) 179.9677 0.038743
119. D(C 8,C 9,C 0,C 1) -0.0325 0.038743
-----------------------------------------------------------------
Number of atoms .... 22
Number of degrees of freedom .... 119
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.380605 -0.242549 0.149695
C -1.449200 0.879662 0.424952
C -0.230248 0.721088 -0.472813
C 0.754566 1.774727 -0.147754
C 2.032805 1.558211 0.096482
C 2.563635 0.223619 0.056886
C 1.754961 -0.771457 -0.227907
C 0.322403 -0.657690 -0.519894
C -0.439775 -1.635363 0.349136
C -1.921281 -1.505430 0.103706
H -3.439952 -0.066440 -0.018039
H -1.900430 1.851023 0.139488
H -1.156877 0.962212 1.491258
H -0.613609 0.988662 -1.497906
H 0.389248 2.792227 -0.110380
H 2.670442 2.424395 0.328702
H 3.615051 0.073289 0.262594
H 2.193416 -1.765191 -0.247136
H 0.206146 -1.081050 -1.568010
H -0.174292 -2.679002 0.087639
H -0.240103 -1.488578 1.411326
H -2.556302 -2.356366 -0.092025
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.498691 -0.458351 0.282883
1 C 6.0000 0 12.011 -2.738591 1.662320 0.803043
2 C 6.0000 0 12.011 -0.435106 1.362659 -0.893487
3 C 6.0000 0 12.011 1.425923 3.353748 -0.279215
4 C 6.0000 0 12.011 3.841445 2.944592 0.182325
5 C 6.0000 0 12.011 4.844568 0.422579 0.107499
6 C 6.0000 0 12.011 3.316396 -1.457842 -0.430682
7 C 6.0000 0 12.011 0.609253 -1.242854 -0.982457
8 C 6.0000 0 12.011 -0.831054 -3.090388 0.659771
9 C 6.0000 0 12.011 -3.630695 -2.844850 0.195976
10 H 1.0000 0 1.008 -6.500567 -0.125553 -0.034089
11 H 1.0000 0 1.008 -3.591292 3.497927 0.263594
12 H 1.0000 0 1.008 -2.186181 1.818317 2.818069
13 H 1.0000 0 1.008 -1.159553 1.868300 -2.830632
14 H 1.0000 0 1.008 0.735572 5.276544 -0.208588
15 H 1.0000 0 1.008 5.046404 4.581443 0.621157
16 H 1.0000 0 1.008 6.831456 0.138496 0.496231
17 H 1.0000 0 1.008 4.144956 -3.335728 -0.467019
18 H 1.0000 0 1.008 0.389559 -2.042888 -2.963109
19 H 1.0000 0 1.008 -0.329364 -5.062580 0.165614
20 H 1.0000 0 1.008 -0.453729 -2.813005 2.667020
21 H 1.0000 0 1.008 -4.830711 -4.452886 -0.173902
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.484129111161 0.00000000 0.00000000
C 2 1 0 1.522160204119 108.32494171 0.00000000
C 3 2 1 1.478403568177 109.23947393 183.97113832
C 4 3 2 1.319251811851 124.69192233 129.73737150
C 5 4 3 1.436831283965 120.35126379 0.06372100
C 6 5 4 1.313482750896 118.82902223 0.09759578
C 7 6 5 1.466431642397 125.86293753 0.06284073
C 8 7 6 1.513926332261 109.11216326 230.90229594
C 1 2 3 1.344604754290 120.14191598 47.98647221
H 1 2 3 1.086906224587 121.18278847 227.98619984
H 2 1 3 1.108440526378 111.06262144 115.28621039
H 2 1 3 1.108727073930 113.58654303 235.74809130
H 3 2 1 1.126666392703 103.85115265 72.44639333
H 4 3 2 1.081739482038 116.93620520 309.73690377
H 5 4 3 1.100355303538 118.12165295 180.06421769
H 6 5 4 1.081845874060 118.87383728 180.09798762
H 7 6 5 1.086333192083 116.63824695 180.06301043
H 8 7 6 1.136352290931 104.75541857 120.35198371
H 9 8 7 1.108171587174 110.61687007 295.11823072
H 9 8 7 1.090716434234 112.32997626 56.16166387
H 10 1 2 1.079654746156 123.06094758 179.96751131
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.804597567474 0.00000000 0.00000000
C 2 1 0 2.876465917739 108.32494171 0.00000000
C 3 2 1 2.793777859266 109.23947393 183.97113832
C 4 3 2 2.493024626078 124.69192233 129.73737150
C 5 4 3 2.715217627344 120.35126379 0.06372100
C 6 5 4 2.482122680823 118.82902223 0.09759578
C 7 6 5 2.771154198246 125.86293753 0.06284073
C 8 7 6 2.860906154905 109.11216326 230.90229594
C 1 2 3 2.540934743976 120.14191598 47.98647221
H 1 2 3 2.053955097724 121.18278847 227.98619984
H 2 1 3 2.094649030594 111.06262144 115.28621039
H 2 1 3 2.095190526991 113.58654303 235.74809130
H 3 2 1 2.129090926501 103.85115265 72.44639333
H 4 3 2 2.044191369302 116.93620520 309.73690377
H 5 4 3 2.079370173695 118.12165295 180.06421769
H 6 5 4 2.044392421085 118.87383728 180.09798762
H 7 6 5 2.052872223226 116.63824695 180.06301043
H 8 7 6 2.147394621514 104.75541857 120.35198371
H 9 8 7 2.094140809151 110.61687007 295.11823072
H 9 8 7 2.061155350470 112.32997626 56.16166387
H 10 1 2 2.040251789424 123.06094758 179.96751131
---------------------
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
---------------------------------
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
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 22
Number of basis functions ... 200
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 622
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 4394
Total number of primitive shell pairs ... 16456
Primitive shell pairs kept ... 11399
la=0 lb=0: 1407 shell pairs
la=1 lb=0: 1628 shell pairs
la=1 lb=1: 496 shell pairs
la=2 lb=0: 506 shell pairs
la=2 lb=1: 304 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 200 fit in memory
:Max Core in MB = 4096.00
MB in use = 8.96
MB left = 4087.04
MB needed = 0.61
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 513.779853665543 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.348e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 97895
Total number of batches ... 1542
Average number of points per batch ... 63
Average number of grid points per atom ... 4450
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: 25.5 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 .... 622
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 72
Basis Dimension Dim .... 200
Nuclear Repulsion ENuc .... 513.7798536655 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 = 71.993427534
EX = -54.743352636
EC = -2.392887200
EX+EC = -57.136239837
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 11.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -387.1975314831964852 0.00e+00 9.87e-03 5.97e-02 1.27e-01 0.700 0.2
2 -387.3033807373344644 -1.06e-01 7.21e-03 3.43e-02 5.86e-02 0.700 0.2
***Turning on AO-DIIS***
3 -387.3422309737891283 -3.89e-02 3.32e-03 2.07e-02 2.07e-02 0.700 0.2
4 -387.3650503131163987 -2.28e-02 6.16e-03 4.75e-02 9.09e-03 0.000 0.2
5 -387.4158356552095483 -5.08e-02 1.31e-03 1.10e-02 4.96e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -387.4162426509843726 -4.07e-04 5.34e-04 5.63e-03 1.12e-03 0.2
*** Restarting incremental Fock matrix formation ***
7 -387.4162685233301318 -2.59e-05 3.52e-04 3.09e-03 2.48e-04 0.2
8 -387.4162656643702576 2.86e-06 1.34e-04 1.15e-03 7.49e-04 0.2
9 -387.4162713500925292 -5.69e-06 1.57e-04 1.68e-03 1.48e-04 0.2
10 -387.4162714120060400 -6.19e-08 4.89e-05 3.56e-04 8.40e-05 0.2
11 -387.4162718924973206 -4.80e-07 5.42e-05 5.76e-04 6.17e-05 0.1
12 -387.4162717427274174 1.50e-07 2.83e-05 2.53e-04 1.05e-04 0.1
13 -387.4162719481231534 -2.05e-07 1.81e-05 1.88e-04 8.52e-06 0.1
14 -387.4162719559702737 -7.85e-09 9.76e-06 9.84e-05 1.17e-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 : -387.41627195813362 Eh -10542.13271 eV
Components:
Nuclear Repulsion : 513.77985366554333 Eh 13980.66058 eV
Electronic Energy : -901.19612562367695 Eh -24522.79329 eV
One Electron Energy: -1540.44210391846764 Eh -41917.56070 eV
Two Electron Energy: 639.24597829479069 Eh 17394.76740 eV
Virial components:
Potential Energy : -771.09120476518785 Eh -20982.45841 eV
Kinetic Energy : 383.67493280705423 Eh 10440.32570 eV
Virial Ratio : 2.00975132548720
DFT components:
N(Alpha) : 35.999845694684 electrons
N(Beta) : 35.999845694684 electrons
N(Total) : 71.999691389368 electrons
E(X) : -55.862433062407 Eh
E(C) : -2.400351990941 Eh
E(XC) : -58.262785053348 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.8471e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.8388e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.7602e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1214e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1656e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0167e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.900404 -269.4037
1 2.0000 -9.899305 -269.3738
2 2.0000 -9.896972 -269.3103
3 2.0000 -9.893774 -269.2233
4 2.0000 -9.887474 -269.0518
5 2.0000 -9.886635 -269.0290
6 2.0000 -9.883098 -268.9328
7 2.0000 -9.882728 -268.9227
8 2.0000 -9.881929 -268.9010
9 2.0000 -9.881059 -268.8773
10 2.0000 -0.788367 -21.4526
11 2.0000 -0.731364 -19.9014
12 2.0000 -0.695248 -18.9187
13 2.0000 -0.662352 -18.0235
14 2.0000 -0.635762 -17.3000
15 2.0000 -0.561540 -15.2803
16 2.0000 -0.537951 -14.6384
17 2.0000 -0.528890 -14.3918
18 2.0000 -0.463722 -12.6185
19 2.0000 -0.451848 -12.2954
20 2.0000 -0.443345 -12.0640
21 2.0000 -0.414976 -11.2921
22 2.0000 -0.407522 -11.0892
23 2.0000 -0.377827 -10.2812
24 2.0000 -0.375667 -10.2224
25 2.0000 -0.368061 -10.0155
26 2.0000 -0.338340 -9.2067
27 2.0000 -0.335281 -9.1235
28 2.0000 -0.322039 -8.7631
29 2.0000 -0.305271 -8.3068
30 2.0000 -0.300190 -8.1686
31 2.0000 -0.281383 -7.6568
32 2.0000 -0.270017 -7.3475
33 2.0000 -0.260723 -7.0946
34 2.0000 -0.214312 -5.8317
35 2.0000 -0.179788 -4.8923
36 0.0000 -0.053587 -1.4582
37 0.0000 -0.019617 -0.5338
38 0.0000 0.023086 0.6282
39 0.0000 0.058291 1.5862
40 0.0000 0.061015 1.6603
41 0.0000 0.062804 1.7090
42 0.0000 0.067366 1.8331
43 0.0000 0.071526 1.9463
44 0.0000 0.101377 2.7586
45 0.0000 0.112946 3.0734
46 0.0000 0.118762 3.2317
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.090380
1 C : 0.118412
2 C : -0.007273
3 C : -0.030509
4 C : -0.003192
5 C : 0.012410
6 C : -0.022590
7 C : 0.019354
8 C : 0.091787
9 C : -0.074083
10 H : -0.008664
11 H : 0.011506
12 H : 0.024838
13 H : 0.017140
14 H : -0.025503
15 H : -0.020215
16 H : -0.027454
17 H : -0.023102
18 H : 0.018795
19 H : 0.008934
20 H : 0.020949
21 H : -0.011160
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.186579 s : 3.186579
pz : 1.001776 p : 2.871021
px : 0.879847
py : 0.989398
dz2 : 0.002434 d : 0.032780
dxz : 0.002216
dyz : 0.006485
dx2y2 : 0.012009
dxy : 0.009636
1 C s : 2.913556 s : 2.913556
pz : 1.000189 p : 2.933747
px : 0.948316
py : 0.985242
dz2 : 0.009241 d : 0.034285
dxz : 0.006463
dyz : 0.004050
dx2y2 : 0.006637
dxy : 0.007893
2 C s : 2.933432 s : 2.933432
pz : 1.020818 p : 3.030408
px : 0.993203
py : 1.016387
dz2 : 0.008665 d : 0.043432
dxz : 0.008016
dyz : 0.006599
dx2y2 : 0.009283
dxy : 0.010869
3 C s : 3.189422 s : 3.189422
pz : 0.996167 p : 2.806452
px : 0.958997
py : 0.851288
dz2 : 0.003111 d : 0.034634
dxz : 0.007836
dyz : 0.001999
dx2y2 : 0.010676
dxy : 0.011012
4 C s : 3.154025 s : 3.154025
pz : 1.002725 p : 2.814209
px : 0.950913
py : 0.860571
dz2 : 0.002449 d : 0.034958
dxz : 0.005658
dyz : 0.004477
dx2y2 : 0.009948
dxy : 0.012426
5 C s : 3.161589 s : 3.161589
pz : 1.005933 p : 2.790830
px : 0.812697
py : 0.972200
dz2 : 0.002596 d : 0.035171
dxz : 0.002984
dyz : 0.006982
dx2y2 : 0.012910
dxy : 0.009700
6 C s : 3.188146 s : 3.188146
pz : 0.988921 p : 2.798926
px : 0.947891
py : 0.862115
dz2 : 0.003297 d : 0.035518
dxz : 0.006447
dyz : 0.003661
dx2y2 : 0.011322
dxy : 0.010791
7 C s : 2.921070 s : 2.921070
pz : 1.020127 p : 3.016007
px : 0.967952
py : 1.027927
dz2 : 0.008653 d : 0.043568
dxz : 0.006403
dyz : 0.008088
dx2y2 : 0.010920
dxy : 0.009505
8 C s : 2.925817 s : 2.925817
pz : 1.007040 p : 2.947839
px : 0.963866
py : 0.976934
dz2 : 0.009989 d : 0.034557
dxz : 0.006175
dyz : 0.003573
dx2y2 : 0.008790
dxy : 0.006029
9 C s : 3.202220 s : 3.202220
pz : 1.002526 p : 2.839808
px : 0.931922
py : 0.905361
dz2 : 0.002285 d : 0.032054
dxz : 0.004082
dyz : 0.004577
dx2y2 : 0.009421
dxy : 0.011689
10 H s : 0.985525 s : 0.985525
pz : 0.005533 p : 0.023139
px : 0.013410
py : 0.004197
11 H s : 0.966466 s : 0.966466
pz : 0.005272 p : 0.022028
px : 0.005862
py : 0.010895
12 H s : 0.952750 s : 0.952750
pz : 0.012707 p : 0.022412
px : 0.004839
py : 0.004866
13 H s : 0.961622 s : 0.961622
pz : 0.011329 p : 0.021238
px : 0.005503
py : 0.004405
14 H s : 1.001906 s : 1.001906
pz : 0.005405 p : 0.023597
px : 0.005359
py : 0.012833
15 H s : 0.997593 s : 0.997593
pz : 0.005445 p : 0.022622
px : 0.007395
py : 0.009783
16 H s : 1.004131 s : 1.004131
pz : 0.005539 p : 0.023323
px : 0.013745
py : 0.004039
17 H s : 0.999563 s : 0.999563
pz : 0.005313 p : 0.023539
px : 0.005614
py : 0.012612
18 H s : 0.960298 s : 0.960298
pz : 0.011469 p : 0.020908
px : 0.004486
py : 0.004953
19 H s : 0.969062 s : 0.969062
pz : 0.004946 p : 0.022004
px : 0.005170
py : 0.011888
20 H s : 0.955869 s : 0.955869
pz : 0.013099 p : 0.023181
px : 0.004984
py : 0.005098
21 H s : 0.987887 s : 0.987887
pz : 0.005756 p : 0.023273
px : 0.007048
py : 0.010469
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.043865
1 C : -0.035561
2 C : -0.036745
3 C : -0.017648
4 C : -0.055534
5 C : -0.054537
6 C : -0.013238
7 C : -0.038073
8 C : -0.032573
9 C : -0.041930
10 H : 0.020267
11 H : 0.033808
12 H : 0.036704
13 H : 0.045042
14 H : 0.022026
15 H : 0.028430
16 H : 0.026119
17 H : 0.023996
18 H : 0.047626
19 H : 0.030544
20 H : 0.033284
21 H : 0.021859
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.872700 s : 2.872700
pz : 0.982447 p : 3.082855
px : 1.029480
py : 1.070928
dz2 : 0.006234 d : 0.088310
dxz : 0.004078
dyz : 0.014177
dx2y2 : 0.033744
dxy : 0.030079
1 C s : 2.835608 s : 2.835608
pz : 1.045927 p : 3.109796
px : 1.026621
py : 1.037248
dz2 : 0.024203 d : 0.090157
dxz : 0.018215
dyz : 0.008945
dx2y2 : 0.016406
dxy : 0.022387
2 C s : 2.824399 s : 2.824399
pz : 1.042087 p : 3.101058
px : 1.018853
py : 1.040119
dz2 : 0.021989 d : 0.111288
dxz : 0.022246
dyz : 0.013689
dx2y2 : 0.023844
dxy : 0.029521
3 C s : 2.859636 s : 2.859636
pz : 0.969222 p : 3.064267
px : 1.072598
py : 1.022447
dz2 : 0.007733 d : 0.093746
dxz : 0.016829
dyz : 0.004375
dx2y2 : 0.030988
dxy : 0.033821
4 C s : 2.856746 s : 2.856746
pz : 0.994974 p : 3.103431
px : 1.080223
py : 1.028234
dz2 : 0.006378 d : 0.095357
dxz : 0.013069
dyz : 0.009626
dx2y2 : 0.029657
dxy : 0.036627
5 C s : 2.850435 s : 2.850435
pz : 0.997869 p : 3.107262
px : 1.041720
py : 1.067672
dz2 : 0.006802 d : 0.096840
dxz : 0.006479
dyz : 0.016146
dx2y2 : 0.038226
dxy : 0.029187
6 C s : 2.856417 s : 2.856417
pz : 0.964478 p : 3.060908
px : 1.036842
py : 1.059588
dz2 : 0.008099 d : 0.095913
dxz : 0.013976
dyz : 0.007916
dx2y2 : 0.034706
dxy : 0.031216
7 C s : 2.822932 s : 2.822932
pz : 1.040282 p : 3.102452
px : 1.033666
py : 1.028504
dz2 : 0.022671 d : 0.112689
dxz : 0.014768
dyz : 0.020391
dx2y2 : 0.030191
dxy : 0.024668
8 C s : 2.834171 s : 2.834171
pz : 1.050403 p : 3.108294
px : 1.023888
py : 1.034003
dz2 : 0.025825 d : 0.090108
dxz : 0.015064
dyz : 0.010067
dx2y2 : 0.024715
dxy : 0.014436
9 C s : 2.876443 s : 2.876443
pz : 0.982704 p : 3.080293
px : 1.022948
py : 1.074641
dz2 : 0.005792 d : 0.085194
dxz : 0.007880
dyz : 0.009945
dx2y2 : 0.030033
dxy : 0.031544
10 H s : 0.909383 s : 0.909383
pz : 0.016620 p : 0.070351
px : 0.040673
py : 0.013058
11 H s : 0.901462 s : 0.901462
pz : 0.014296 p : 0.064730
px : 0.017592
py : 0.032841
12 H s : 0.897161 s : 0.897161
pz : 0.038864 p : 0.066136
px : 0.014607
py : 0.012665
13 H s : 0.890988 s : 0.890988
pz : 0.034237 p : 0.063970
px : 0.016025
py : 0.013708
14 H s : 0.906854 s : 0.906854
pz : 0.016397 p : 0.071119
px : 0.015590
py : 0.039132
15 H s : 0.905220 s : 0.905220
pz : 0.015804 p : 0.066350
px : 0.020712
py : 0.029835
16 H s : 0.904602 s : 0.904602
pz : 0.016417 p : 0.069279
px : 0.039802
py : 0.013060
17 H s : 0.905744 s : 0.905744
pz : 0.015974 p : 0.070261
px : 0.017979
py : 0.036308
18 H s : 0.890353 s : 0.890353
pz : 0.034167 p : 0.062021
px : 0.012848
py : 0.015007
19 H s : 0.904257 s : 0.904257
pz : 0.013642 p : 0.065199
px : 0.015195
py : 0.036361
20 H s : 0.897130 s : 0.897130
pz : 0.040586 p : 0.069586
px : 0.015191
py : 0.013810
21 H s : 0.906365 s : 0.906365
pz : 0.017270 p : 0.071776
px : 0.024381
py : 0.030125
*****************************
* 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 6.0904 6.0000 -0.0904 3.9920 3.9920 0.0000
1 C 5.8816 6.0000 0.1184 3.9953 3.9953 -0.0000
2 C 6.0073 6.0000 -0.0073 4.0220 4.0220 -0.0000
3 C 6.0305 6.0000 -0.0305 3.9477 3.9477 -0.0000
4 C 6.0032 6.0000 -0.0032 3.8641 3.8641 0.0000
5 C 5.9876 6.0000 0.0124 3.8464 3.8464 -0.0000
6 C 6.0226 6.0000 -0.0226 3.9270 3.9270 0.0000
7 C 5.9806 6.0000 0.0194 4.0172 4.0172 -0.0000
8 C 5.9082 6.0000 0.0918 4.0160 4.0160 0.0000
9 C 6.0741 6.0000 -0.0741 3.9840 3.9840 0.0000
10 H 1.0087 1.0000 -0.0087 0.9816 0.9816 0.0000
11 H 0.9885 1.0000 0.0115 0.9785 0.9785 0.0000
12 H 0.9752 1.0000 0.0248 0.9851 0.9851 -0.0000
13 H 0.9829 1.0000 0.0171 0.9673 0.9673 -0.0000
14 H 1.0255 1.0000 -0.0255 0.9842 0.9842 -0.0000
15 H 1.0202 1.0000 -0.0202 0.9755 0.9755 0.0000
16 H 1.0275 1.0000 -0.0275 0.9751 0.9751 -0.0000
17 H 1.0231 1.0000 -0.0231 0.9855 0.9855 -0.0000
18 H 0.9812 1.0000 0.0188 0.9684 0.9684 0.0000
19 H 0.9911 1.0000 0.0089 0.9800 0.9800 -0.0000
20 H 0.9791 1.0000 0.0209 0.9832 0.9832 0.0000
21 H 1.0112 1.0000 -0.0112 0.9820 0.9820 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0599 B( 0-C , 9-C ) : 1.8814 B( 0-C , 10-H ) : 0.9769
B( 1-C , 2-C ) : 1.0865 B( 1-C , 11-H ) : 0.9166 B( 1-C , 12-H ) : 0.8886
B( 2-C , 3-C ) : 1.0029 B( 2-C , 7-C ) : 1.0103 B( 2-C , 13-H ) : 0.8497
B( 3-C , 4-C ) : 1.8169 B( 3-C , 6-C ) : 0.1097 B( 3-C , 14-H ) : 0.9689
B( 4-C , 5-C ) : 1.0297 B( 4-C , 15-H ) : 0.9708 B( 5-C , 6-C ) : 1.7972
B( 5-C , 16-H ) : 0.9817 B( 6-C , 7-C ) : 1.0044 B( 6-C , 17-H ) : 0.9689
B( 7-C , 8-C ) : 1.0987 B( 7-C , 18-H ) : 0.8502 B( 8-C , 9-C ) : 1.0519
B( 8-C , 19-H ) : 0.9202 B( 8-C , 20-H ) : 0.8876 B( 9-C , 21-H ) : 0.9839
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.984 sec
Sum of individual times .... 2.826 sec ( 94.7%)
SCF preparation .... 0.416 sec ( 13.9%)
Fock matrix formation .... 2.177 sec ( 73.0%)
Startup .... 0.003 sec ( 0.1% of F)
Split-RI-J .... 0.747 sec ( 34.3% of F)
XC integration .... 1.505 sec ( 69.1% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.423 sec ( 28.1% of XC)
Density eval. .... 0.265 sec ( 17.6% of XC)
XC-Functional eval. .... 0.063 sec ( 4.2% of XC)
XC-Potential eval. .... 0.361 sec ( 24.0% 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 .... 0.015 sec ( 0.5%)
Orbital Transformation .... 0.024 sec ( 0.8%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.088 sec ( 2.9%)
SOSCF solution .... 0.069 sec ( 2.3%)
Finished LeanSCF after 3.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.025416475
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -387.441688433143
------------------------- --------------------
************************************************************
* 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 : -0.000541762 -0.000022205 0.000061518
2 C : -0.000428329 0.000298967 0.000138060
3 C : -0.000098454 0.000227145 -0.000150820
4 C : 0.000178297 0.000543031 -0.000056662
5 C : 0.000446434 0.000364224 0.000036019
6 C : 0.000576246 0.000027935 0.000026700
7 C : 0.000502173 -0.000267276 -0.000082189
8 C : 0.000084284 -0.000222892 -0.000168899
9 C : -0.000113892 -0.000512612 0.000114612
10 C : -0.000410000 -0.000370728 0.000050390
11 H : -0.000140073 0.000001108 0.000003353
12 H : -0.000116621 0.000106232 0.000020072
13 H : -0.000119134 0.000076778 0.000101711
14 H : -0.000049148 0.000099622 -0.000111058
15 H : 0.000021370 0.000161478 -0.000005147
16 H : 0.000083709 0.000092457 0.000023512
17 H : 0.000123483 -0.000010342 0.000020641
18 H : 0.000125615 -0.000101951 -0.000012974
19 H : 0.000031639 -0.000100534 -0.000116216
20 H : -0.000014971 -0.000158056 0.000015962
21 H : -0.000041424 -0.000134958 0.000091696
22 H : -0.000099440 -0.000097423 -0.000000283
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 ... 0.0017221122
RMS gradient ... 0.0002119774
MAX gradient ... 0.0005762459
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.015393409 0.009777666 -0.004626266
2 C : 0.012203349 -0.009166701 0.005439481
3 C : 0.009221572 -0.031317104 0.019747756
4 C : 0.016349307 -0.012964976 0.003586262
5 C : -0.026456553 -0.016759177 -0.007807520
6 C : -0.019669757 -0.023986096 -0.007201081
7 C : -0.007146734 0.033132449 0.003673468
8 C : -0.006184846 0.032915355 0.024624516
9 C : 0.025103446 0.031199512 0.009505044
10 C : -0.015479165 -0.020907439 -0.008420031
11 H : 0.010952091 -0.005845429 0.001374742
12 H : 0.003589162 -0.000820597 -0.005847103
13 H : -0.001085775 0.002951055 -0.002922128
14 H : -0.001613873 0.003132720 -0.005681619
15 H : 0.007831703 -0.013306983 -0.000233622
16 H : -0.003871631 0.001702438 -0.000710853
17 H : -0.012338599 0.004145472 -0.002218308
18 H : -0.000217103 0.013584369 0.001155504
19 H : 0.000608506 -0.006294191 -0.009547656
20 H : -0.008804812 0.000048262 -0.003861953
21 H : -0.006252454 -0.002693823 -0.012971591
22 H : 0.007868761 0.011473218 0.002942959
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0002137008 0.0002598683 -0.0004375010
Norm of the Cartesian gradient ... 0.1069239478
RMS gradient ... 0.0131614282
MAX gradient ... 0.0331324486
-------
TIMINGS
-------
Total SCF gradient time .... 1.025 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.045 sec ( 4.4%)
RI-J Coulomb gradient .... 0.237 sec ( 23.1%)
XC gradient .... 0.705 sec ( 68.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 22
Number of internal coordinates .... 119
Current Energy .... -387.441688433 Eh
Current gradient norm .... 0.106923948 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 .... 0.970012246
Lowest eigenvalues of augmented Hessian:
-0.025465875 0.015156648 0.020120291 0.022513511 0.024309110
Length of the computed step .... 0.250570083
The final length of the internal step .... 0.250570083
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0229697218
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0539955051 RMS(Int)= 1.1511148525
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0102976984 0.0001000000 NO
MAX gradient 0.0484392658 0.0003000000 NO
RMS step 0.0229697218 0.0020000000 NO
MAX step 0.1011420181 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0535 Max(Angles) 2.24
Max(Dihed) 2.19 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) 1.4841 -0.012678 0.0131 1.4973
2. B(C 2,C 1) 1.5222 -0.026133 0.0333 1.5555
3. B(C 3,C 2) 1.4784 -0.024602 0.0263 1.5047
4. B(C 4,C 3) 1.3193 -0.042297 0.0269 1.3461
5. B(C 5,C 4) 1.4368 -0.025800 0.0258 1.4626
6. B(C 6,C 5) 1.3135 -0.048439 0.0306 1.3441
7. B(C 7,C 2) 1.4862 -0.046973 0.0535 1.5397
8. B(C 7,C 6) 1.4664 -0.029630 0.0315 1.4979
9. B(C 8,C 7) 1.5139 -0.023546 0.0310 1.5450
10. B(C 9,C 8) 1.5073 -0.008333 0.0103 1.5176
11. B(C 9,C 0) 1.3446 -0.009922 0.0061 1.3507
12. B(H 10,C 0) 1.0869 -0.011834 0.0161 1.1030
13. B(H 11,C 1) 1.1084 -0.000674 0.0010 1.1094
14. B(H 12,C 1) 1.1087 -0.002882 0.0042 1.1129
15. B(H 13,C 2) 1.1267 0.006464 -0.0101 1.1166
16. B(H 14,C 3) 1.0817 -0.015168 0.0202 1.1020
17. B(H 15,C 4) 1.1004 -0.001052 0.0015 1.1019
18. B(H 16,C 5) 1.0818 -0.012990 0.0173 1.0992
19. B(H 17,C 6) 1.0863 -0.012536 0.0170 1.1033
20. B(H 18,C 7) 1.1364 0.011087 -0.0178 1.1185
21. B(H 19,C 8) 1.1082 -0.001244 0.0018 1.1100
22. B(H 20,C 8) 1.0907 -0.014136 0.0194 1.1102
23. B(H 21,C 9) 1.0797 -0.014203 0.0188 1.0985
24. A(C 9,C 0,H 10) 118.68 -0.007127 0.95 119.63
25. A(C 1,C 0,H 10) 121.18 0.001096 -0.28 120.91
26. A(C 1,C 0,C 9) 120.14 0.006031 -0.68 119.46
27. A(C 2,C 1,H 12) 111.34 0.004013 -1.25 110.09
28. A(C 2,C 1,H 11) 105.39 -0.002774 1.64 107.03
29. A(H 11,C 1,H 12) 106.84 -0.000242 -0.49 106.36
30. A(C 0,C 1,H 12) 113.59 0.005871 -1.61 111.98
31. A(C 0,C 1,H 11) 111.06 0.001701 0.08 111.14
32. A(C 0,C 1,C 2) 108.32 -0.008946 1.82 110.14
33. A(C 7,C 2,H 13) 108.54 0.001548 -0.25 108.30
34. A(C 3,C 2,H 13) 104.92 -0.000470 0.36 105.28
35. A(C 1,C 2,H 13) 103.85 -0.000645 0.04 103.89
36. A(C 1,C 2,C 3) 109.24 -0.004104 0.60 109.84
37. A(C 1,C 2,C 7) 114.40 0.005929 -0.78 113.62
38. A(C 3,C 2,C 7) 114.86 -0.002465 0.10 114.96
39. A(C 4,C 3,H 14) 118.37 -0.004117 0.62 118.99
40. A(C 2,C 3,H 14) 116.94 0.001726 -0.25 116.69
41. A(C 2,C 3,C 4) 124.69 0.002391 -0.37 124.33
42. A(C 5,C 4,H 15) 121.53 0.004974 -0.85 120.68
43. A(C 3,C 4,H 15) 118.12 -0.003684 0.47 118.59
44. A(C 3,C 4,C 5) 120.35 -0.001290 0.38 120.73
45. A(C 6,C 5,H 16) 122.30 0.004534 -0.77 121.53
46. A(C 4,C 5,H 16) 118.87 -0.000327 -0.08 118.80
47. A(C 4,C 5,C 6) 118.83 -0.004207 0.85 119.68
48. A(C 5,C 6,H 17) 116.64 -0.009532 1.25 117.89
49. A(C 7,C 6,H 17) 117.50 0.001478 -0.37 117.13
50. A(C 5,C 6,C 7) 125.86 0.008054 -0.89 124.98
51. A(C 6,C 7,C 8) 109.11 -0.002492 0.60 109.71
52. A(C 2,C 7,C 8) 113.19 0.004670 -0.38 112.81
53. A(C 2,C 7,C 6) 115.40 -0.002486 -0.07 115.33
54. A(C 8,C 7,H 18) 103.73 -0.000920 0.15 103.88
55. A(C 6,C 7,H 18) 104.76 -0.001319 0.40 105.15
56. A(C 2,C 7,H 18) 109.68 0.002312 -0.63 109.05
57. A(C 7,C 8,C 9) 110.22 -0.002615 0.77 110.99
58. A(H 19,C 8,H 20) 108.22 0.003640 -1.01 107.21
59. A(C 9,C 8,H 20) 109.08 -0.003171 0.05 109.13
60. A(C 7,C 8,H 20) 112.33 0.005042 -1.44 110.89
61. A(C 9,C 8,H 19) 106.15 -0.007637 2.24 108.39
62. A(C 7,C 8,H 19) 110.62 0.004050 -0.42 110.20
63. A(C 0,C 9,C 8) 114.28 -0.013516 2.12 116.40
64. A(C 8,C 9,H 21) 122.66 0.007287 -1.19 121.47
65. A(C 0,C 9,H 21) 123.06 0.006230 -0.93 122.13
66. D(C 2,C 1,C 0,H 10) -132.01 0.002287 -1.02 -133.03
67. D(H 11,C 1,C 0,H 10) -16.73 -0.005330 2.06 -14.67
68. D(H 12,C 1,C 0,C 9) -76.27 -0.000199 0.08 -76.18
69. D(C 2,C 1,C 0,C 9) 47.99 0.002354 -1.29 46.70
70. D(H 11,C 1,C 0,C 9) 163.27 -0.005263 1.79 165.06
71. D(C 3,C 2,C 1,H 11) 65.03 0.001763 -0.66 64.38
72. D(C 7,C 2,C 1,C 0) -45.69 -0.004252 1.22 -44.47
73. D(C 7,C 2,C 1,H 11) -164.62 -0.000309 -0.65 -165.27
74. D(C 3,C 2,C 1,H 12) -50.44 0.001641 -0.39 -50.84
75. D(C 3,C 2,C 1,C 0) -176.03 -0.002180 1.21 -174.82
76. D(C 7,C 2,C 1,H 12) 79.90 -0.000431 -0.38 79.51
77. D(C 4,C 3,C 2,H 13) -119.44 -0.000802 -0.04 -119.49
78. D(C 4,C 3,C 2,C 7) -0.35 -0.000592 -0.05 -0.40
79. D(H 14,C 3,C 2,C 1) -50.26 0.001440 -0.12 -50.38
80. D(C 4,C 3,C 2,C 1) 129.74 0.001870 -0.51 129.23
81. D(H 14,C 3,C 2,C 7) 179.65 -0.001022 0.35 179.99
82. D(H 15,C 4,C 3,H 14) 0.06 0.000396 -0.18 -0.12
83. D(C 5,C 4,C 3,H 14) -179.94 0.000701 -0.23 -180.16
84. D(C 5,C 4,C 3,C 2) 0.06 0.000266 0.17 0.23
85. D(H 15,C 4,C 3,C 2) -179.94 -0.000039 0.22 -179.72
86. D(H 16,C 5,C 4,H 15) 0.10 -0.000018 -0.04 0.06
87. D(H 16,C 5,C 4,C 3) -179.90 -0.000333 0.01 -179.89
88. D(C 6,C 5,C 4,H 15) -179.90 0.000518 -0.10 -180.00
89. D(C 6,C 5,C 4,C 3) 0.10 0.000202 -0.05 0.05
90. D(H 17,C 6,C 5,H 16) 0.06 -0.000455 0.15 0.21
91. D(C 7,C 6,C 5,C 4) 0.06 -0.000322 -0.20 -0.14
92. D(C 7,C 6,C 5,H 16) -179.94 0.000233 -0.26 -180.20
93. D(H 17,C 6,C 5,C 4) -179.94 -0.001009 0.21 -179.73
94. D(C 6,C 7,C 2,H 13) 117.51 -0.000621 0.17 117.68
95. D(C 6,C 7,C 2,C 3) 0.46 0.000413 -0.17 0.29
96. D(C 6,C 7,C 2,C 1) -127.06 0.003082 -0.40 -127.45
97. D(C 8,C 7,C 6,H 17) 50.90 -0.001528 -0.05 50.85
98. D(C 8,C 7,C 6,C 5) -129.10 -0.002220 0.36 -128.74
99. D(C 2,C 7,C 6,H 17) 179.65 0.000659 -0.10 179.54
100. D(C 2,C 7,C 6,C 5) -0.35 -0.000034 0.31 -0.04
101. D(C 8,C 7,C 2,H 13) -115.79 -0.002109 0.62 -115.17
102. D(C 8,C 7,C 2,C 3) 127.17 -0.001075 0.27 127.44
103. D(H 18,C 7,C 6,C 5) 120.35 0.000467 -0.24 120.11
104. D(C 8,C 7,C 2,C 1) -0.35 0.001594 0.05 -0.30
105. D(H 19,C 8,C 7,H 18) 46.35 -0.005446 1.64 47.99
106. D(H 19,C 8,C 7,C 6) -64.88 -0.002537 0.88 -64.00
107. D(H 19,C 8,C 7,C 2) 165.16 -0.000835 0.77 165.93
108. D(C 9,C 8,C 7,H 18) -70.74 0.003079 -1.33 -72.07
109. D(C 9,C 8,C 7,C 6) 178.03 0.005987 -2.09 175.94
110. D(C 9,C 8,C 7,C 2) 48.07 0.007690 -2.19 45.87
111. D(H 21,C 9,C 8,H 19) 10.81 -0.000347 -0.36 10.45
112. D(H 21,C 9,C 8,C 7) 130.64 -0.001436 0.89 131.52
113. D(C 0,C 9,C 8,H 20) 74.41 0.001649 -0.31 74.10
114. D(C 0,C 9,C 8,H 19) -169.19 0.000283 -0.28 -169.47
115. D(C 0,C 9,C 8,C 7) -49.36 -0.000806 0.96 -48.40
116. D(H 21,C 9,C 0,H 10) -0.03 -0.001211 0.34 0.31
117. D(H 21,C 9,C 0,C 1) 179.97 -0.001277 0.60 180.57
118. D(C 8,C 9,C 0,H 10) 179.97 -0.001844 0.27 180.23
119. D(C 8,C 9,C 0,C 1) -0.03 -0.001910 0.53 0.50
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.588 %)
Internal coordinates : 0.000 s ( 0.735 %)
B/P matrices and projection : 0.001 s (34.852 %)
Hessian update/contruction : 0.000 s (12.871 %)
Making the step : 0.001 s (32.530 %)
Converting the step to Cartesian: 0.000 s ( 3.291 %)
Storing new data : 0.000 s ( 0.882 %)
Checking convergence : 0.000 s ( 0.970 %)
Final printing : 0.000 s (13.253 %)
Total time : 0.003 s
Time for energy+gradient : 6.784 s
Time for complete geometry iter : 7.368 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.430722 -0.246297 0.164081
C -1.487275 0.890503 0.407719
C -0.231368 0.747469 -0.498864
C 0.768140 1.819787 -0.159361
C 2.068524 1.590112 0.101762
C 2.609541 0.231775 0.064771
C 1.800247 -0.798921 -0.234142
C 0.338924 -0.682186 -0.542049
C -0.459170 -1.672044 0.335566
C -1.952224 -1.508511 0.118515
H -3.508915 -0.066190 0.017052
H -1.959951 1.862240 0.156465
H -1.182263 0.957189 1.475973
H -0.605927 1.006388 -1.518417
H 0.390276 2.854232 -0.120744
H 2.716971 2.447132 0.344888
H 3.675731 0.080291 0.284976
H 2.238245 -1.811469 -0.249185
H 0.224909 -1.089679 -1.577451
H -0.181244 -2.716789 0.083894
H -0.229377 -1.521219 1.411166
H -2.603074 -2.373815 -0.066615
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.593398 -0.465433 0.310068
1 C 6.0000 0 12.011 -2.810543 1.682806 0.770477
2 C 6.0000 0 12.011 -0.437223 1.412512 -0.942717
3 C 6.0000 0 12.011 1.451574 3.438900 -0.301149
4 C 6.0000 0 12.011 3.908944 3.004877 0.192303
5 C 6.0000 0 12.011 4.931317 0.437991 0.122399
6 C 6.0000 0 12.011 3.401973 -1.509741 -0.442464
7 C 6.0000 0 12.011 0.640474 -1.289145 -1.024323
8 C 6.0000 0 12.011 -0.867706 -3.159706 0.634129
9 C 6.0000 0 12.011 -3.689168 -2.850672 0.223961
10 H 1.0000 0 1.008 -6.630888 -0.125082 0.032223
11 H 1.0000 0 1.008 -3.703771 3.519124 0.295676
12 H 1.0000 0 1.008 -2.234152 1.808825 2.789184
13 H 1.0000 0 1.008 -1.145036 1.901798 -2.869391
14 H 1.0000 0 1.008 0.737516 5.393717 -0.228173
15 H 1.0000 0 1.008 5.134330 4.624409 0.651744
16 H 1.0000 0 1.008 6.946126 0.151729 0.538526
17 H 1.0000 0 1.008 4.229670 -3.423181 -0.470892
18 H 1.0000 0 1.008 0.425016 -2.059195 -2.980950
19 H 1.0000 0 1.008 -0.342501 -5.133987 0.158536
20 H 1.0000 0 1.008 -0.433459 -2.874686 2.666717
21 H 1.0000 0 1.008 -4.919097 -4.485861 -0.125885
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.497251935059 0.00000000 0.00000000
C 2 1 0 1.555523976956 110.12658525 0.00000000
C 3 2 1 1.504707726487 109.83307011 185.19952866
C 4 3 2 1.346081302606 124.32441171 129.22731668
C 5 4 3 1.462582712917 120.72412570 0.23383097
C 6 5 4 1.344112664293 119.67441858 0.05013384
C 7 6 5 1.497964286396 124.98268466 359.86149280
C 8 7 6 1.544985881918 109.70915114 231.26372805
C 1 2 3 1.350637101097 119.45925537 46.68284669
H 1 2 3 1.102976292190 120.90870524 226.96081034
H 2 1 3 1.109425343003 111.08243054 118.37217199
H 2 1 3 1.112944746904 111.98555504 237.13500240
H 3 2 1 1.116610963111 103.88669958 73.00126017
H 4 3 2 1.101974468812 116.68642643 309.61959399
H 5 4 3 1.101851280518 118.59527704 180.28386881
H 6 5 4 1.099181551339 118.79832037 180.10743681
H 7 6 5 1.103323755570 117.88778033 180.27501130
H 8 7 6 1.118529401995 105.14860105 120.11248936
H 9 8 7 1.109987908223 110.17538630 295.99650375
H 9 8 7 1.110165737093 110.87839157 54.50867163
H 10 1 2 1.098467641594 122.13671164 180.58241155
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.829396110745 0.00000000 0.00000000
C 2 1 0 2.939514311195 110.12658525 0.00000000
C 3 2 1 2.843485514656 109.83307011 185.19952866
C 4 3 2 2.543725015917 124.32441171 129.22731668
C 5 4 3 2.763880775621 120.72412570 0.23383097
C 6 5 4 2.540004828650 119.67441858 0.05013384
C 7 6 5 2.830742259683 124.98268466 359.86149280
C 8 7 6 2.919600197601 109.70915114 231.26372805
C 1 2 3 2.552334227387 119.45925537 46.68284669
H 1 2 3 2.084323124447 120.90870524 226.96081034
H 2 1 3 2.096510064308 111.08243054 118.37217199
H 2 1 3 2.103160773836 111.98555504 237.13500240
H 3 2 1 2.110088918414 103.88669958 73.00126017
H 4 3 2 2.082429952627 116.68642643 309.61959399
H 5 4 3 2.082197160490 118.59527704 180.28386881
H 6 5 4 2.077152103490 118.79832037 180.10743681
H 7 6 5 2.084979735078 117.88778033 180.27501130
H 8 7 6 2.113714242509 105.14860105 120.11248936
H 9 8 7 2.097573158506 110.17538630 295.99650375
H 9 8 7 2.097909206369 110.87839157 54.50867163
H 10 1 2 2.075803009586 122.13671164 180.58241155
************************************************************
* 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 ... 22
Number of basis functions ... 200
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 622
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 4383
Total number of primitive shell pairs ... 16456
Primitive shell pairs kept ... 11305
la=0 lb=0: 1407 shell pairs
la=1 lb=0: 1624 shell pairs
la=1 lb=1: 494 shell pairs
la=2 lb=0: 503 shell pairs
la=2 lb=1: 304 shell pairs
la=2 lb=2: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 200 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.25
MB left = 4086.75
MB needed = 0.61
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 504.651724905573 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.959e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 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 ... 98046
Total number of batches ... 1542
Average number of points per batch ... 63
Average number of grid points per atom ... 4457
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.8 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: 12.1 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 -387.4295281095605787 0.00e+00 2.99e-03 4.00e-02 1.16e-02 0.700 0.6
2 -387.4304420305317080 -9.14e-04 2.52e-03 3.40e-02 8.11e-03 0.700 0.8
***Turning on AO-DIIS***
3 -387.4310862874283430 -6.44e-04 1.82e-03 2.45e-02 5.36e-03 0.700 1.0
4 -387.4315299842244258 -4.44e-04 4.38e-03 5.91e-02 4.03e-03 0.000 1.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -387.4325690927754522 -1.04e-03 1.46e-04 1.06e-03 8.72e-04 0.6
*** Restarting incremental Fock matrix formation ***
6 -387.4325738229840681 -4.73e-06 8.50e-05 5.43e-04 1.00e-04 0.2
7 -387.4325733267397709 4.96e-07 5.00e-05 3.57e-04 1.44e-04 0.5
8 -387.4325743933177364 -1.07e-06 2.25e-05 2.23e-04 5.20e-05 0.7
9 -387.4325742628709577 1.30e-07 1.66e-05 1.56e-04 1.11e-04 0.5
10 -387.4325744228227677 -1.60e-07 4.46e-06 3.43e-05 4.36e-06 0.7
11 -387.4325744237947902 -9.72e-10 2.82e-06 2.62e-05 8.54e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -387.43257442378945 Eh -10542.57632 eV
Components:
Nuclear Repulsion : 504.65172490557268 Eh 13732.27157 eV
Electronic Energy : -892.08429932936212 Eh -24274.84789 eV
One Electron Energy: -1522.37624766484782 Eh -41425.96375 eV
Two Electron Energy: 630.29194833548570 Eh 17151.11586 eV
Virial components:
Potential Energy : -770.40000371379506 Eh -20963.64987 eV
Kinetic Energy : 382.96742929000567 Eh 10421.07355 eV
Virial Ratio : 2.01165933390749
DFT components:
N(Alpha) : 35.999869650802 electrons
N(Beta) : 35.999869650802 electrons
N(Total) : 71.999739301603 electrons
E(X) : -55.701317311556 Eh
E(C) : -2.387330618559 Eh
E(XC) : -58.088647930115 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 9.7202e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6199e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.8159e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.7187e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.5408e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.5523e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 7 sec
Finished LeanSCF after 7.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024871756
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -387.457446180102
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000534465 -0.000017209 0.000067742
2 C : -0.000424829 0.000297104 0.000135390
3 C : -0.000100113 0.000237097 -0.000158905
4 C : 0.000171089 0.000545976 -0.000057367
5 C : 0.000435129 0.000362744 0.000042750
6 C : 0.000566078 0.000025919 0.000034046
7 C : 0.000495909 -0.000277197 -0.000080545
8 C : 0.000089582 -0.000232941 -0.000173975
9 C : -0.000108865 -0.000510978 0.000114411
10 C : -0.000401112 -0.000361444 0.000056286
11 H : -0.000134736 0.000001865 0.000003985
12 H : -0.000114062 0.000101572 0.000020329
13 H : -0.000118565 0.000075761 0.000098374
14 H : -0.000047139 0.000100689 -0.000115231
15 H : 0.000020944 0.000156928 -0.000005902
16 H : 0.000079856 0.000089363 0.000023992
17 H : 0.000119030 -0.000010814 0.000021424
18 H : 0.000121835 -0.000099483 -0.000012902
19 H : 0.000033214 -0.000100820 -0.000120600
20 H : -0.000014506 -0.000152794 0.000015841
21 H : -0.000037678 -0.000136979 0.000090628
22 H : -0.000096596 -0.000094357 0.000000227
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 ... 0.0017088872
RMS gradient ... 0.0002103495
MAX gradient ... 0.0005660785
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.008581802 0.007432807 -0.001628050
2 C : 0.002439698 -0.003486041 0.006248121
3 C : 0.002221251 -0.013550719 0.004443798
4 C : 0.002675582 -0.004365700 -0.000507335
5 C : -0.003635792 -0.003069432 -0.001442330
6 C : -0.001406980 -0.009583832 -0.001729831
7 C : -0.008719364 0.009773727 -0.001367050
8 C : -0.004481841 0.012291762 0.005654059
9 C : 0.016084845 0.012697683 0.003555853
10 C : -0.009566601 -0.010868226 -0.004243907
11 H : -0.000136320 -0.002654846 -0.000104231
12 H : 0.001216378 -0.000125269 -0.003089557
13 H : -0.000749198 0.002220923 -0.000475899
14 H : -0.000533102 0.002570609 -0.001148004
15 H : 0.001898563 -0.000420364 0.000155268
16 H : -0.002212518 0.002059034 -0.000143502
17 H : -0.000837516 0.001591018 0.000080679
18 H : 0.002719765 0.001723106 0.000638204
19 H : 0.001402132 -0.003549871 -0.001692590
20 H : -0.004812136 -0.001152809 -0.002093402
21 H : -0.002615793 -0.001285469 -0.001296184
22 H : 0.000467147 0.001751911 0.000185889
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000040223 0.0000809892 -0.0002673365
Norm of the Cartesian gradient ... 0.0412388148
RMS gradient ... 0.0050761472
MAX gradient ... 0.0160848452
-------
TIMINGS
-------
Total SCF gradient time .... 1.238 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.068 sec ( 5.5%)
RI-J Coulomb gradient .... 0.253 sec ( 20.5%)
XC gradient .... 0.859 sec ( 69.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 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 .... 22
Number of internal coordinates .... 119
Current Energy .... -387.457446180 Eh
Current gradient norm .... 0.041238815 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 .... 0.989986258
Lowest eigenvalues of augmented Hessian:
-0.003520151 0.015155841 0.020122817 0.022521857 0.024309915
Length of the computed step .... 0.142591644
The final length of the internal step .... 0.142591644
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0130713545
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0229889488 RMS(Int)= 0.8142371509
done
Storing new coordinates .... done
The predicted energy change is .... -0.001795862
Previously predicted energy change .... -0.013532380
Actually observed energy change .... -0.015757747
Ratio of predicted to observed change .... 1.164447602
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0157577470 0.0000050000 NO
RMS gradient 0.0027042273 0.0001000000 NO
MAX gradient 0.0133071430 0.0003000000 NO
RMS step 0.0130713545 0.0020000000 NO
MAX step 0.0455102235 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0241 Max(Angles) 1.97
Max(Dihed) 1.97 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.4973 -0.002932 0.0042 1.5014
2. B(C 2,C 1) 1.5555 -0.005081 0.0096 1.5651
3. B(C 3,C 2) 1.5047 -0.004196 0.0071 1.5118
4. B(C 4,C 3) 1.3461 -0.007832 0.0076 1.3537
5. B(C 5,C 4) 1.4626 -0.003512 0.0053 1.4679
6. B(C 6,C 5) 1.3441 -0.009329 0.0091 1.3532
7. B(C 7,C 2) 1.5398 -0.013307 0.0241 1.5639
8. B(C 7,C 6) 1.4980 -0.007037 0.0116 1.5096
9. B(C 8,C 7) 1.5450 -0.006004 0.0129 1.5579
10. B(C 9,C 8) 1.5176 0.002846 -0.0049 1.5127
11. B(C 9,C 0) 1.3506 0.000213 -0.0007 1.3499
12. B(H 10,C 0) 1.1030 -0.000287 0.0009 1.1039
13. B(H 11,C 1) 1.1094 0.000071 -0.0001 1.1093
14. B(H 12,C 1) 1.1129 -0.000530 0.0012 1.1141
15. B(H 13,C 2) 1.1166 0.001823 -0.0042 1.1124
16. B(H 14,C 3) 1.1020 -0.001039 0.0024 1.1044
17. B(H 15,C 4) 1.1019 0.000269 -0.0005 1.1013
18. B(H 16,C 5) 1.0992 -0.001016 0.0023 1.1015
19. B(H 17,C 6) 1.1033 -0.000512 0.0014 1.1047
20. B(H 18,C 7) 1.1185 0.002717 -0.0066 1.1120
21. B(H 19,C 8) 1.1100 0.000356 -0.0007 1.1093
22. B(H 20,C 8) 1.1102 -0.001972 0.0043 1.1144
23. B(H 21,C 9) 1.0985 -0.001687 0.0036 1.1021
24. A(C 9,C 0,H 10) 119.63 -0.004380 0.91 120.54
25. A(C 1,C 0,H 10) 120.91 0.001140 -0.30 120.61
26. A(C 1,C 0,C 9) 119.46 0.003242 -0.61 118.85
27. A(C 2,C 1,H 12) 110.10 0.002149 -1.10 109.00
28. A(C 2,C 1,H 11) 107.01 -0.001367 1.30 108.31
29. A(H 11,C 1,H 12) 106.36 -0.000400 -0.17 106.19
30. A(C 0,C 1,H 12) 111.99 0.002818 -1.28 110.70
31. A(C 0,C 1,H 11) 111.08 0.000364 0.31 111.39
32. A(C 0,C 1,C 2) 110.13 -0.003589 1.08 111.20
33. A(C 7,C 2,H 13) 108.30 0.002036 -0.46 107.84
34. A(C 3,C 2,H 13) 105.28 -0.001588 0.71 106.00
35. A(C 1,C 2,H 13) 103.89 -0.001020 0.35 104.24
36. A(C 1,C 2,C 3) 109.83 -0.000929 -0.04 109.79
37. A(C 1,C 2,C 7) 113.62 0.002223 -0.54 113.09
38. A(C 3,C 2,C 7) 114.96 -0.000945 0.10 115.06
39. A(C 4,C 3,H 14) 118.99 -0.002457 0.49 119.48
40. A(C 2,C 3,H 14) 116.69 0.000944 -0.24 116.44
41. A(C 2,C 3,C 4) 124.32 0.001515 -0.25 124.07
42. A(C 5,C 4,H 15) 120.68 0.003554 -0.79 119.89
43. A(C 3,C 4,H 15) 118.60 -0.002726 0.59 119.19
44. A(C 3,C 4,C 5) 120.72 -0.000829 0.20 120.92
45. A(C 6,C 5,H 16) 121.53 0.003256 -0.68 120.85
46. A(C 4,C 5,H 16) 118.80 0.000165 -0.03 118.77
47. A(C 4,C 5,C 6) 119.67 -0.003420 0.71 120.38
48. A(C 5,C 6,H 17) 117.89 -0.005405 1.04 118.93
49. A(C 7,C 6,H 17) 117.13 0.001349 -0.41 116.72
50. A(C 5,C 6,C 7) 124.98 0.004059 -0.64 124.35
51. A(C 6,C 7,C 8) 109.71 -0.000538 0.02 109.73
52. A(C 2,C 7,C 8) 112.81 0.001357 -0.10 112.71
53. A(C 2,C 7,C 6) 115.33 -0.000381 -0.12 115.22
54. A(C 8,C 7,H 18) 103.87 -0.001263 0.47 104.34
55. A(C 6,C 7,H 18) 105.15 -0.001449 0.69 105.83
56. A(C 2,C 7,H 18) 109.05 0.002033 -0.85 108.20
57. A(C 7,C 8,C 9) 110.97 -0.000716 0.47 111.45
58. A(H 19,C 8,H 20) 107.20 0.001443 -0.64 106.56
59. A(C 9,C 8,H 20) 109.12 -0.001943 0.05 109.17
60. A(C 7,C 8,H 20) 110.88 0.003310 -1.37 109.51
61. A(C 9,C 8,H 19) 108.38 -0.004256 1.97 110.36
62. A(C 7,C 8,H 19) 110.18 0.002035 -0.34 109.83
63. A(C 0,C 9,C 8) 116.39 -0.006387 1.37 117.75
64. A(C 8,C 9,H 21) 121.48 0.003899 -0.87 120.61
65. A(C 0,C 9,H 21) 122.14 0.002488 -0.49 121.64
66. D(C 2,C 1,C 0,H 10) -133.04 0.001058 -0.51 -133.55
67. D(H 11,C 1,C 0,H 10) -14.67 -0.002694 1.88 -12.78
68. D(H 12,C 1,C 0,C 9) -76.18 -0.000893 1.09 -75.09
69. D(C 2,C 1,C 0,C 9) 46.68 0.001256 -0.43 46.26
70. D(H 11,C 1,C 0,C 9) 165.06 -0.002496 1.97 167.02
71. D(C 3,C 2,C 1,H 11) 64.35 0.000648 -0.70 63.66
72. D(C 7,C 2,C 1,C 0) -44.46 -0.002054 0.59 -43.86
73. D(C 7,C 2,C 1,H 11) -165.30 0.000403 -1.05 -166.35
74. D(C 3,C 2,C 1,H 12) -50.84 0.000773 -0.68 -51.52
75. D(C 3,C 2,C 1,C 0) -174.80 -0.001810 0.94 -173.86
76. D(C 7,C 2,C 1,H 12) 79.51 0.000528 -1.03 78.47
77. D(C 4,C 3,C 2,H 13) -119.49 -0.001110 0.08 -119.40
78. D(C 4,C 3,C 2,C 7) -0.40 -0.000207 0.06 -0.34
79. D(H 14,C 3,C 2,C 1) -50.38 0.000903 -0.39 -50.77
80. D(C 4,C 3,C 2,C 1) 129.23 0.001247 -0.64 128.59
81. D(H 14,C 3,C 2,C 7) 179.99 -0.000551 0.31 180.31
82. D(H 15,C 4,C 3,H 14) -0.12 0.000338 -0.28 -0.40
83. D(C 5,C 4,C 3,H 14) 179.83 0.000382 -0.22 179.62
84. D(C 5,C 4,C 3,C 2) 0.23 0.000018 0.04 0.28
85. D(H 15,C 4,C 3,C 2) -179.72 -0.000027 -0.02 -179.74
86. D(H 16,C 5,C 4,H 15) 0.06 -0.000007 -0.02 0.04
87. D(H 16,C 5,C 4,C 3) -179.89 -0.000049 -0.08 -179.98
88. D(C 6,C 5,C 4,H 15) 180.00 0.000120 0.05 180.05
89. D(C 6,C 5,C 4,C 3) 0.05 0.000077 -0.01 0.04
90. D(H 17,C 6,C 5,H 16) 0.22 -0.000355 0.23 0.45
91. D(C 7,C 6,C 5,C 4) -0.14 0.000025 -0.13 -0.27
92. D(C 7,C 6,C 5,H 16) 179.80 0.000154 -0.05 179.75
93. D(H 17,C 6,C 5,C 4) -179.72 -0.000484 0.15 -179.57
94. D(C 6,C 7,C 2,H 13) 117.68 -0.000891 0.47 118.15
95. D(C 6,C 7,C 2,C 3) 0.29 0.000277 -0.17 0.11
96. D(C 6,C 7,C 2,C 1) -127.45 0.000410 0.29 -127.16
97. D(C 8,C 7,C 6,H 17) 50.85 -0.000816 0.16 51.01
98. D(C 8,C 7,C 6,C 5) -128.74 -0.001296 0.45 -128.29
99. D(C 2,C 7,C 6,H 17) 179.54 0.000268 -0.06 179.49
100. D(C 2,C 7,C 6,C 5) -0.04 -0.000212 0.23 0.18
101. D(C 8,C 7,C 2,H 13) -115.17 -0.000752 0.30 -114.87
102. D(C 8,C 7,C 2,C 3) 127.43 0.000415 -0.35 127.09
103. D(H 18,C 7,C 6,C 5) 120.11 0.001090 -0.42 119.69
104. D(C 8,C 7,C 2,C 1) -0.30 0.000548 0.12 -0.18
105. D(H 19,C 8,C 7,H 18) 47.98 -0.003484 1.92 49.91
106. D(H 19,C 8,C 7,C 6) -64.00 -0.000999 0.92 -63.09
107. D(H 19,C 8,C 7,C 2) 165.93 -0.001138 1.14 167.07
108. D(C 9,C 8,C 7,H 18) -72.06 0.000968 -0.59 -72.65
109. D(C 9,C 8,C 7,C 6) 175.95 0.003454 -1.60 174.36
110. D(C 9,C 8,C 7,C 2) 45.89 0.003314 -1.37 44.51
111. D(H 21,C 9,C 8,H 19) 10.44 -0.000460 -0.11 10.32
112. D(H 21,C 9,C 8,C 7) 131.54 -0.001144 0.93 132.47
113. D(C 0,C 9,C 8,H 20) 74.10 0.001322 -0.45 73.65
114. D(C 0,C 9,C 8,H 19) -169.48 -0.000369 -0.12 -169.60
115. D(C 0,C 9,C 8,C 7) -48.37 -0.001053 0.92 -47.45
116. D(H 21,C 9,C 0,H 10) 0.31 -0.000639 0.07 0.38
117. D(H 21,C 9,C 0,C 1) -179.42 -0.000850 -0.01 -179.43
118. D(C 8,C 9,C 0,H 10) -179.78 -0.000730 0.07 -179.70
119. D(C 8,C 9,C 0,C 1) 0.50 -0.000941 -0.01 0.49
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.467 %)
Internal coordinates : 0.000 s ( 0.435 %)
B/P matrices and projection : 0.004 s (58.221 %)
Hessian update/contruction : 0.001 s ( 8.914 %)
Making the step : 0.001 s (17.134 %)
Converting the step to Cartesian: 0.000 s ( 2.144 %)
Storing new data : 0.000 s ( 0.596 %)
Checking convergence : 0.000 s ( 0.838 %)
Final printing : 0.001 s (11.202 %)
Total time : 0.006 s
Time for energy+gradient : 11.764 s
Time for complete geometry iter : 12.363 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.447694 -0.246908 0.170483
C -1.497516 0.894562 0.391076
C -0.231489 0.760502 -0.519361
C 0.769467 1.836971 -0.165925
C 2.073279 1.599225 0.109568
C 2.614789 0.235376 0.075128
C 1.814731 -0.810961 -0.235073
C 0.344839 -0.692880 -0.558224
C -0.468721 -1.686142 0.324084
C -1.957814 -1.504142 0.130779
H -3.528015 -0.061620 0.039624
H -1.980875 1.868946 0.173182
H -1.175243 0.938665 1.456671
H -0.600675 1.007960 -1.539081
H 0.385588 2.871756 -0.126776
H 2.731824 2.445070 0.362179
H 3.680949 0.082349 0.305697
H 2.245669 -1.828049 -0.246844
H 0.229223 -1.084892 -1.592345
H -0.173394 -2.728451 0.085582
H -0.216611 -1.522690 1.397253
H -2.612312 -2.374650 -0.037675
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.625472 -0.466588 0.322166
1 C 6.0000 0 12.011 -2.829895 1.690477 0.739027
2 C 6.0000 0 12.011 -0.437451 1.437140 -0.981450
3 C 6.0000 0 12.011 1.454082 3.471372 -0.313553
4 C 6.0000 0 12.011 3.917930 3.022098 0.207053
5 C 6.0000 0 12.011 4.941235 0.444797 0.141971
6 C 6.0000 0 12.011 3.429345 -1.532494 -0.444223
7 C 6.0000 0 12.011 0.651652 -1.309353 -1.054890
8 C 6.0000 0 12.011 -0.885755 -3.186346 0.612430
9 C 6.0000 0 12.011 -3.699732 -2.842416 0.247136
10 H 1.0000 0 1.008 -6.666982 -0.116445 0.074878
11 H 1.0000 0 1.008 -3.743312 3.531797 0.327266
12 H 1.0000 0 1.008 -2.220888 1.773820 2.752708
13 H 1.0000 0 1.008 -1.135111 1.904768 -2.908441
14 H 1.0000 0 1.008 0.728655 5.426832 -0.239572
15 H 1.0000 0 1.008 5.162399 4.620512 0.684418
16 H 1.0000 0 1.008 6.955986 0.155616 0.577684
17 H 1.0000 0 1.008 4.243699 -3.454512 -0.466468
18 H 1.0000 0 1.008 0.433168 -2.050149 -3.009097
19 H 1.0000 0 1.008 -0.327667 -5.156025 0.161727
20 H 1.0000 0 1.008 -0.409335 -2.877466 2.640426
21 H 1.0000 0 1.008 -4.936554 -4.487438 -0.071196
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.501483685384 0.00000000 0.00000000
C 2 1 0 1.565149147173 111.18051559 0.00000000
C 3 2 1 1.511825374757 109.78999787 186.16105383
C 4 3 2 1.353641989717 124.07197450 128.58369508
C 5 4 3 1.467822555292 120.91443846 0.27468891
C 6 5 4 1.353195239364 120.37928667 0.04109741
C 7 6 5 1.509619767813 124.35130662 359.72909380
C 8 7 6 1.557856585403 109.71736535 231.71169161
C 1 2 3 1.349887637033 118.86273796 46.23654228
H 1 2 3 1.103878882127 120.60601598 226.43560729
H 2 1 3 1.109296722981 111.29477284 120.78441964
H 2 1 3 1.114134877253 110.71132188 238.66720228
H 3 2 1 1.112367463395 104.22485511 72.99268593
H 4 3 2 1.104389121719 116.44301316 309.22862394
H 5 4 3 1.101338075168 119.19143880 180.26343250
H 6 5 4 1.101489159852 118.76793229 180.02426663
H 7 6 5 1.104678808578 118.92894015 180.43478170
H 8 7 6 1.111956701045 105.82744954 119.68536169
H 9 8 7 1.109283076313 109.77227224 296.90217711
H 9 8 7 1.114436812502 109.49561587 53.52544032
H 10 1 2 1.102057026475 121.64458714 180.57337764
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.837392959927 0.00000000 0.00000000
C 2 1 0 2.957703246898 111.18051559 0.00000000
C 3 2 1 2.856935920603 109.78999787 186.16105383
C 4 3 2 2.558012643942 124.07197450 128.58369508
C 5 4 3 2.773782642695 120.91443846 0.27468891
C 6 5 4 2.557168408124 120.37928667 0.04109741
C 7 6 5 2.852767927520 124.35130662 359.72909380
C 8 7 6 2.943922302337 109.71736535 231.71169161
C 1 2 3 2.550917945559 118.86273796 46.23654228
H 1 2 3 2.086028772239 120.60601598 226.43560729
H 2 1 3 2.096267007691 111.29477284 120.78441964
H 2 1 3 2.105409794258 110.71132188 238.66720228
H 3 2 1 2.102069866101 104.22485511 72.99268593
H 4 3 2 2.086992985330 116.44301316 309.22862394
H 5 4 3 2.081227342928 119.19143880 180.26343250
H 6 5 4 2.081512851603 118.76793229 180.02426663
H 7 6 5 2.087540414159 118.92894015 180.43478170
H 8 7 6 2.101293637754 105.82744954 119.68536169
H 9 8 7 2.096241219226 109.77227224 296.90217711
H 9 8 7 2.105980369190 109.49561587 53.52544032
H 10 1 2 2.082585964001 121.64458714 180.57337764
************************************************************
* 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 ... 22
Number of basis functions ... 200
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 622
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 4380
Total number of primitive shell pairs ... 16456
Primitive shell pairs kept ... 11265
la=0 lb=0: 1406 shell pairs
la=1 lb=0: 1623 shell pairs
la=1 lb=1: 494 shell pairs
la=2 lb=0: 502 shell pairs
la=2 lb=1: 304 shell pairs
la=2 lb=2: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 200 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.24
MB left = 4086.76
MB needed = 0.61
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.134058843836 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.182e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 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 ... 98085
Total number of batches ... 1544
Average number of points per batch ... 63
Average number of grid points per atom ... 4458
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.8 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.8 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: 12.1 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 -387.4340952873922674 0.00e+00 8.90e-04 1.04e-02 5.37e-03 0.700 0.3
2 -387.4343424861797871 -2.47e-04 7.71e-04 9.24e-03 4.05e-03 0.700 0.2
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -387.4345275476300117 -1.85e-04 1.86e-03 2.23e-02 2.94e-03 0.6
*** Restarting incremental Fock matrix formation ***
4 -387.4349556963765622 -4.28e-04 3.53e-04 2.75e-03 3.25e-04 0.2
5 -387.4349392118423907 1.65e-05 2.30e-04 1.50e-03 6.75e-04 0.2
6 -387.4349634103736548 -2.42e-05 1.09e-04 9.89e-04 2.29e-04 0.2
7 -387.4349599670148905 3.44e-06 7.83e-05 6.56e-04 4.65e-04 0.6
8 -387.4349641548189425 -4.19e-06 1.12e-05 1.43e-04 2.18e-05 0.6
9 -387.4349641138271068 4.10e-08 8.09e-06 1.07e-04 6.64e-05 0.7
10 -387.4349641536206832 -3.98e-08 4.21e-06 3.30e-05 6.38e-06 0.5
11 -387.4349641554578625 -1.84e-09 2.61e-06 1.99e-05 7.31e-06 0.5
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -387.43496415297619 Eh -10542.64135 eV
Components:
Nuclear Repulsion : 502.13405884383593 Eh 13663.76239 eV
Electronic Energy : -889.56902299681212 Eh -24206.40375 eV
One Electron Energy: -1517.38270419042442 Eh -41290.08253 eV
Two Electron Energy: 627.81368119361230 Eh 17083.67878 eV
Virial components:
Potential Energy : -770.23602519822339 Eh -20959.18779 eV
Kinetic Energy : 382.80106104524720 Eh 10416.54644 eV
Virial Ratio : 2.01210525147207
DFT components:
N(Alpha) : 35.999906390941 electrons
N(Beta) : 35.999906390941 electrons
N(Total) : 71.999812781883 electrons
E(X) : -55.663347023382 Eh
E(C) : -2.383826966003 Eh
E(XC) : -58.047173989384 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.8372e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9903e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6110e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9414e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.3148e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3830e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 5 sec
Finished LeanSCF after 6.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024724662
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -387.459688815415
------------------------- --------------------
************************************************************
* 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 : -0.000533761 -0.000016220 0.000071917
2 C : -0.000423673 0.000295702 0.000133258
3 C : -0.000099586 0.000240744 -0.000164572
4 C : 0.000168034 0.000548066 -0.000057437
5 C : 0.000432774 0.000363224 0.000046887
6 C : 0.000564678 0.000026540 0.000038619
7 C : 0.000494865 -0.000282069 -0.000078879
8 C : 0.000090989 -0.000236220 -0.000177606
9 C : -0.000106882 -0.000510294 0.000113752
10 C : -0.000399806 -0.000357563 0.000061677
11 H : -0.000132715 0.000002361 0.000004758
12 H : -0.000113576 0.000100431 0.000020458
13 H : -0.000119622 0.000074225 0.000095193
14 H : -0.000046387 0.000100945 -0.000118259
15 H : 0.000020454 0.000155386 -0.000006266
16 H : 0.000079004 0.000088039 0.000024663
17 H : 0.000117843 -0.000010707 0.000022278
18 H : 0.000120581 -0.000098980 -0.000012733
19 H : 0.000033534 -0.000100583 -0.000123363
20 H : -0.000014078 -0.000151732 0.000015411
21 H : -0.000037404 -0.000138188 0.000088745
22 H : -0.000095266 -0.000093109 0.000001500
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 ... 0.0017080497
RMS gradient ... 0.0002102464
MAX gradient ... 0.0005646783
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.003020423 0.003498404 -0.000606820
2 C : -0.000271023 -0.001192327 0.003979570
3 C : 0.000420662 -0.005200027 -0.000883571
4 C : -0.001162794 0.000026477 -0.000833317
5 C : 0.002331931 0.000560471 0.000479183
6 C : 0.003176905 -0.003355313 0.000224618
7 C : -0.004727739 0.000652356 -0.001658428
8 C : -0.003145733 0.003990828 -0.000877926
9 C : 0.008003395 0.003548183 0.001506429
10 C : -0.004878432 -0.003768967 -0.001583113
11 H : -0.000996814 -0.001283646 -0.000065068
12 H : 0.000146954 -0.000130172 -0.001475317
13 H : -0.000491878 0.001174233 -0.000048482
14 H : -0.000153456 0.001414718 0.000716238
15 H : 0.000568650 0.000868973 0.000164060
16 H : -0.001390273 0.001166356 -0.000179491
17 H : 0.000409000 0.000734175 0.000186543
18 H : 0.001773863 0.000029461 0.000376979
19 H : 0.001145050 -0.001517625 0.001094852
20 H : -0.002093806 -0.000615729 -0.000797090
21 H : -0.001288885 -0.000730742 0.000521872
22 H : -0.000396000 0.000129912 -0.000241720
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001323849 -0.0000264784 -0.0002109284
Norm of the Cartesian gradient ... 0.0172750981
RMS gradient ... 0.0021264176
MAX gradient ... 0.0080033950
-------
TIMINGS
-------
Total SCF gradient time .... 1.156 sec
Densities .... 0.000 sec ( 0.0%)
One electron gradient .... 0.065 sec ( 5.6%)
RI-J Coulomb gradient .... 0.240 sec ( 20.7%)
XC gradient .... 0.805 sec ( 69.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 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 .... 22
Number of internal coordinates .... 119
Current Energy .... -387.459688815 Eh
Current gradient norm .... 0.017275098 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 .... 0.995503446
Lowest eigenvalues of augmented Hessian:
-0.000743643 0.015144463 0.020075420 0.022396515 0.024288790
Length of the computed step .... 0.095153196
The final length of the internal step .... 0.095153196
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0087226792
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0151780913 RMS(Int)= 0.5759867770
done
Storing new coordinates .... done
The predicted energy change is .... -0.000375188
Previously predicted energy change .... -0.001795862
Actually observed energy change .... -0.002242635
Ratio of predicted to observed change .... 1.248779472
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0022426353 0.0000050000 NO
RMS gradient 0.0009547868 0.0001000000 NO
MAX gradient 0.0032908527 0.0003000000 NO
RMS step 0.0087226792 0.0020000000 NO
MAX step 0.0282927174 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0099 Max(Angles) 1.23
Max(Dihed) 1.62 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5015 -0.000387 0.0013 1.5028
2. B(C 2,C 1) 1.5651 0.000794 0.0005 1.5657
3. B(C 3,C 2) 1.5118 0.001133 0.0001 1.5119
4. B(C 4,C 3) 1.3536 0.001322 0.0006 1.3542
5. B(C 5,C 4) 1.4678 0.001632 -0.0011 1.4667
6. B(C 6,C 5) 1.3532 0.001195 0.0011 1.3543
7. B(C 7,C 2) 1.5640 -0.002341 0.0099 1.5739
8. B(C 7,C 6) 1.5096 0.000072 0.0027 1.5123
9. B(C 8,C 7) 1.5579 -0.000442 0.0044 1.5622
10. B(C 9,C 8) 1.5126 0.003291 -0.0065 1.5061
11. B(C 9,C 0) 1.3499 0.000852 -0.0011 1.3488
12. B(H 10,C 0) 1.1039 0.000767 -0.0009 1.1029
13. B(H 11,C 1) 1.1093 0.000110 -0.0002 1.1091
14. B(H 12,C 1) 1.1141 -0.000141 0.0006 1.1147
15. B(H 13,C 2) 1.1124 -0.000291 -0.0002 1.1122
16. B(H 14,C 3) 1.1044 0.000624 -0.0003 1.1041
17. B(H 15,C 4) 1.1013 0.000024 -0.0001 1.1013
18. B(H 16,C 5) 1.1015 0.000332 0.0002 1.1017
19. B(H 17,C 6) 1.1047 0.000659 -0.0006 1.1041
20. B(H 18,C 7) 1.1120 -0.000602 0.0000 1.1120
21. B(H 19,C 8) 1.1093 0.000194 -0.0005 1.1088
22. B(H 20,C 8) 1.1144 0.000102 0.0010 1.1154
23. B(H 21,C 9) 1.1021 0.000170 0.0007 1.1028
24. A(C 9,C 0,H 10) 120.53 -0.002129 0.63 121.17
25. A(C 1,C 0,H 10) 120.61 0.000848 -0.23 120.38
26. A(C 1,C 0,C 9) 118.86 0.001281 -0.40 118.46
27. A(C 2,C 1,H 12) 109.01 0.001049 -0.76 108.26
28. A(C 2,C 1,H 11) 108.27 -0.000465 0.80 109.07
29. A(H 11,C 1,H 12) 106.21 -0.000221 -0.06 106.15
30. A(C 0,C 1,H 12) 110.71 0.001135 -0.81 109.90
31. A(C 0,C 1,H 11) 111.29 -0.000168 0.34 111.63
32. A(C 0,C 1,C 2) 111.18 -0.001281 0.53 111.71
33. A(C 7,C 2,H 13) 107.83 0.001471 -0.43 107.41
34. A(C 3,C 2,H 13) 106.00 -0.001152 0.57 106.57
35. A(C 1,C 2,H 13) 104.22 -0.000874 0.41 104.63
36. A(C 1,C 2,C 3) 109.79 0.000063 -0.17 109.62
37. A(C 1,C 2,C 7) 113.09 0.000666 -0.35 112.74
38. A(C 3,C 2,C 7) 115.06 -0.000322 0.08 115.13
39. A(C 4,C 3,H 14) 119.48 -0.001296 0.34 119.82
40. A(C 2,C 3,H 14) 116.44 0.000461 -0.17 116.27
41. A(C 2,C 3,C 4) 124.07 0.000838 -0.17 123.90
42. A(C 5,C 4,H 15) 119.89 0.002136 -0.59 119.30
43. A(C 3,C 4,H 15) 119.19 -0.001664 0.49 119.68
44. A(C 3,C 4,C 5) 120.91 -0.000472 0.10 121.02
45. A(C 6,C 5,H 16) 120.85 0.001783 -0.46 120.39
46. A(C 4,C 5,H 16) 118.77 0.000125 0.00 118.77
47. A(C 4,C 5,C 6) 120.38 -0.001908 0.46 120.84
48. A(C 5,C 6,H 17) 118.93 -0.002628 0.71 119.63
49. A(C 7,C 6,H 17) 116.72 0.000896 -0.32 116.40
50. A(C 5,C 6,C 7) 124.35 0.001734 -0.39 123.96
51. A(C 6,C 7,C 8) 109.72 0.000005 -0.11 109.61
52. A(C 2,C 7,C 8) 112.70 0.000267 -0.05 112.66
53. A(C 2,C 7,C 6) 115.23 0.000130 -0.08 115.15
54. A(C 8,C 7,H 18) 104.34 -0.000862 0.43 104.76
55. A(C 6,C 7,H 18) 105.83 -0.000912 0.58 106.41
56. A(C 2,C 7,H 18) 108.20 0.001221 -0.69 107.52
57. A(C 7,C 8,C 9) 111.41 -0.000449 0.30 111.71
58. A(H 19,C 8,H 20) 106.54 0.000483 -0.35 106.19
59. A(C 9,C 8,H 20) 109.16 -0.001239 0.11 109.27
60. A(C 7,C 8,H 20) 109.50 0.002029 -1.02 108.48
61. A(C 9,C 8,H 19) 110.35 -0.001652 1.23 111.58
62. A(C 7,C 8,H 19) 109.77 0.000889 -0.25 109.52
63. A(C 0,C 9,C 8) 117.75 -0.002019 0.62 118.37
64. A(C 8,C 9,H 21) 120.61 0.001429 -0.45 120.16
65. A(C 0,C 9,H 21) 121.64 0.000589 -0.18 121.47
66. D(C 2,C 1,C 0,H 10) -133.56 0.000429 -0.12 -133.68
67. D(H 11,C 1,C 0,H 10) -12.78 -0.001154 1.42 -11.36
68. D(H 12,C 1,C 0,C 9) -75.10 -0.000684 1.24 -73.85
69. D(C 2,C 1,C 0,C 9) 46.24 0.000554 0.08 46.32
70. D(H 11,C 1,C 0,C 9) 167.02 -0.001029 1.62 168.64
71. D(C 3,C 2,C 1,H 11) 63.61 0.000361 -0.75 62.86
72. D(C 7,C 2,C 1,C 0) -43.85 -0.000813 0.11 -43.74
73. D(C 7,C 2,C 1,H 11) -166.40 0.000527 -1.10 -167.49
74. D(C 3,C 2,C 1,H 12) -51.52 0.000319 -0.74 -52.26
75. D(C 3,C 2,C 1,C 0) -173.84 -0.000979 0.45 -173.39
76. D(C 7,C 2,C 1,H 12) 78.47 0.000485 -1.08 77.39
77. D(C 4,C 3,C 2,H 13) -119.40 -0.000826 0.03 -119.37
78. D(C 4,C 3,C 2,C 7) -0.34 0.000026 -0.06 -0.40
79. D(H 14,C 3,C 2,C 1) -50.77 0.000472 -0.38 -51.15
80. D(C 4,C 3,C 2,C 1) 128.58 0.000736 -0.64 127.94
81. D(H 14,C 3,C 2,C 7) -179.69 -0.000239 0.19 -179.50
82. D(H 15,C 4,C 3,H 14) -0.40 0.000171 -0.17 -0.57
83. D(C 5,C 4,C 3,H 14) 179.61 0.000181 -0.15 179.46
84. D(C 5,C 4,C 3,C 2) 0.27 -0.000102 0.11 0.39
85. D(H 15,C 4,C 3,C 2) -179.74 -0.000112 0.10 -179.64
86. D(H 16,C 5,C 4,H 15) 0.04 0.000005 -0.02 0.01
87. D(H 16,C 5,C 4,C 3) -179.98 -0.000006 -0.04 -180.01
88. D(C 6,C 5,C 4,H 15) -179.95 0.000038 0.01 -179.94
89. D(C 6,C 5,C 4,C 3) 0.04 0.000028 -0.01 0.04
90. D(H 17,C 6,C 5,H 16) 0.45 -0.000160 0.12 0.58
91. D(C 7,C 6,C 5,C 4) -0.27 0.000120 -0.15 -0.42
92. D(C 7,C 6,C 5,H 16) 179.75 0.000154 -0.12 179.63
93. D(H 17,C 6,C 5,C 4) -179.57 -0.000194 0.09 -179.47
94. D(C 6,C 7,C 2,H 13) 118.15 -0.000516 0.40 118.55
95. D(C 6,C 7,C 2,C 3) 0.11 0.000105 -0.07 0.04
96. D(C 6,C 7,C 2,C 1) -127.16 -0.000306 0.43 -126.73
97. D(C 8,C 7,C 6,H 17) 51.02 -0.000376 0.18 51.20
98. D(C 8,C 7,C 6,C 5) -128.29 -0.000661 0.41 -127.88
99. D(C 2,C 7,C 6,H 17) 179.49 0.000105 -0.05 179.44
100. D(C 2,C 7,C 6,C 5) 0.18 -0.000179 0.18 0.37
101. D(C 8,C 7,C 2,H 13) -114.88 -0.000153 0.13 -114.75
102. D(C 8,C 7,C 2,C 3) 127.08 0.000467 -0.34 126.74
103. D(H 18,C 7,C 6,C 5) 119.69 0.000789 -0.31 119.37
104. D(C 8,C 7,C 2,C 1) -0.19 0.000056 0.16 -0.03
105. D(H 19,C 8,C 7,H 18) 49.90 -0.001767 1.51 51.41
106. D(H 19,C 8,C 7,C 6) -63.10 -0.000294 0.69 -62.41
107. D(H 19,C 8,C 7,C 2) 167.06 -0.000692 0.92 167.98
108. D(C 9,C 8,C 7,H 18) -72.64 0.000018 -0.07 -72.70
109. D(C 9,C 8,C 7,C 6) 174.37 0.001490 -0.89 173.48
110. D(C 9,C 8,C 7,C 2) 44.52 0.001092 -0.65 43.87
111. D(H 21,C 9,C 8,H 19) 10.30 -0.000309 0.02 10.32
112. D(H 21,C 9,C 8,C 7) 132.50 -0.000635 0.70 133.20
113. D(C 0,C 9,C 8,H 20) 73.63 0.000747 -0.41 73.22
114. D(C 0,C 9,C 8,H 19) -169.61 -0.000351 -0.09 -169.70
115. D(C 0,C 9,C 8,C 7) -47.41 -0.000678 0.59 -46.82
116. D(H 21,C 9,C 0,H 10) 0.37 -0.000227 -0.14 0.24
117. D(H 21,C 9,C 0,C 1) -179.43 -0.000358 -0.33 -179.76
118. D(C 8,C 9,C 0,H 10) -179.72 -0.000183 -0.03 -179.74
119. D(C 8,C 9,C 0,C 1) 0.48 -0.000314 -0.22 0.26
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.625 %)
Internal coordinates : 0.000 s ( 0.848 %)
B/P matrices and projection : 0.001 s (37.751 %)
Hessian update/contruction : 0.000 s (10.888 %)
Making the step : 0.001 s (29.987 %)
Converting the step to Cartesian: 0.000 s ( 3.124 %)
Storing new data : 0.000 s ( 0.848 %)
Checking convergence : 0.000 s ( 0.937 %)
Final printing : 0.000 s (14.904 %)
Total time : 0.002 s
Time for energy+gradient : 10.023 s
Time for complete geometry iter : 10.560 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.451432 -0.246506 0.171807
C -1.496860 0.895315 0.380667
C -0.231603 0.766537 -0.532504
C 0.766969 1.842702 -0.171000
C 2.068233 1.600395 0.115153
C 2.607928 0.236986 0.083023
C 1.817008 -0.815360 -0.234924
C 0.346627 -0.696850 -0.568154
C -0.472940 -1.689483 0.316980
C -1.956279 -1.500661 0.137845
H -3.530887 -0.055664 0.049932
H -1.982999 1.873623 0.189310
H -1.159911 0.918697 1.442999
H -0.598151 1.004392 -1.555234
H 0.379356 2.875801 -0.132067
H 2.734309 2.437696 0.376012
H 3.672170 0.082199 0.322032
H 2.241900 -1.834340 -0.244500
H 0.227970 -1.078368 -1.605872
H -0.163863 -2.729722 0.089266
H -0.206125 -1.513133 1.385550
H -2.611420 -2.374258 -0.016322
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.632536 -0.465829 0.324669
1 C 6.0000 0 12.011 -2.828655 1.691899 0.719356
2 C 6.0000 0 12.011 -0.437667 1.448546 -1.006287
3 C 6.0000 0 12.011 1.449362 3.482203 -0.323143
4 C 6.0000 0 12.011 3.908393 3.024308 0.217608
5 C 6.0000 0 12.011 4.928269 0.447839 0.156891
6 C 6.0000 0 12.011 3.433647 -1.540807 -0.443943
7 C 6.0000 0 12.011 0.655031 -1.316856 -1.073656
8 C 6.0000 0 12.011 -0.893728 -3.192659 0.599005
9 C 6.0000 0 12.011 -3.696832 -2.835837 0.260490
10 H 1.0000 0 1.008 -6.672409 -0.105189 0.094359
11 H 1.0000 0 1.008 -3.747325 3.540633 0.357744
12 H 1.0000 0 1.008 -2.191915 1.736085 2.726872
13 H 1.0000 0 1.008 -1.130342 1.898026 -2.938966
14 H 1.0000 0 1.008 0.716879 5.434476 -0.249570
15 H 1.0000 0 1.008 5.167095 4.606578 0.710559
16 H 1.0000 0 1.008 6.939397 0.155333 0.608552
17 H 1.0000 0 1.008 4.236576 -3.466400 -0.462038
18 H 1.0000 0 1.008 0.430801 -2.037821 -3.034658
19 H 1.0000 0 1.008 -0.309657 -5.158427 0.168689
20 H 1.0000 0 1.008 -0.389519 -2.859407 2.618310
21 H 1.0000 0 1.008 -4.934868 -4.486698 -0.030844
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502859298681 0.00000000 0.00000000
C 2 1 0 1.565675242369 111.70008818 0.00000000
C 3 2 1 1.511940513598 109.61710217 186.61292179
C 4 3 2 1.354209084953 123.90387777 127.94456286
C 5 4 3 1.466692795320 121.01623523 0.38792025
C 6 5 4 1.354281085397 120.83558715 0.03654165
C 7 6 5 1.512317853001 123.96306470 359.57839707
C 8 7 6 1.562201363264 109.59915427 232.12350229
C 1 2 3 1.348789341734 118.47534657 46.31356936
H 1 2 3 1.102948850050 120.36690480 226.30816497
H 2 1 3 1.109069508530 111.57965078 122.33554343
H 2 1 3 1.114732871334 109.89944235 239.82515344
H 3 2 1 1.112163334655 104.62022768 72.65826591
H 4 3 2 1.104107096882 116.26787852 308.84628587
H 5 4 3 1.101262184170 119.68253840 180.36413893
H 6 5 4 1.101678985660 118.77152432 179.98837691
H 7 6 5 1.104058510058 119.63366619 180.53074625
H 8 7 6 1.111976947099 106.40899889 119.36949708
H 9 8 7 1.108819300579 109.48205285 297.57721969
H 9 8 7 1.115406508702 108.47239196 53.01407405
H 10 1 2 1.102791519353 121.46771972 180.23445199
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839992492324 0.00000000 0.00000000
C 2 1 0 2.958697422739 111.70008818 0.00000000
C 3 2 1 2.857153501481 109.61710217 186.61292179
C 4 3 2 2.559084298629 123.90387777 127.94456286
C 5 4 3 2.771647705750 121.01623523 0.38792025
C 6 5 4 2.559220359750 120.83558715 0.03654165
C 7 6 5 2.857866569612 123.96306470 359.57839707
C 8 7 6 2.952132742607 109.59915427 232.12350229
C 1 2 3 2.548842468230 118.47534657 46.31356936
H 1 2 3 2.084271266317 120.36690480 226.30816497
H 2 1 3 2.095837634605 111.57965078 122.33554343
H 2 1 3 2.106539839302 109.89944235 239.82515344
H 3 2 1 2.101684118687 104.62022768 72.65826591
H 4 3 2 2.086460035627 116.26787852 308.84628587
H 5 4 3 2.081083929726 119.68253840 180.36413893
H 6 5 4 2.081871570393 118.77152432 179.98837691
H 7 6 5 2.086368219835 119.63366619 180.53074625
H 8 7 6 2.101331897251 106.40899889 119.36949708
H 9 8 7 2.095364810101 109.48205285 297.57721969
H 9 8 7 2.107812829441 108.47239196 53.01407405
H 10 1 2 2.083973954388 121.46771972 180.23445199
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
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/ \ \ | |__| | / /\ \ | |_| | | |/ /
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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 ... 22
Number of basis functions ... 200
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 622
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 4381
Total number of primitive shell pairs ... 16456
Primitive shell pairs kept ... 11265
la=0 lb=0: 1407 shell pairs
la=1 lb=0: 1623 shell pairs
la=1 lb=1: 494 shell pairs
la=2 lb=0: 502 shell pairs
la=2 lb=1: 304 shell pairs
la=2 lb=2: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 200 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.24
MB left = 4086.76
MB needed = 0.61
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 501.852540915599 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.224e-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 ... 98086
Total number of batches ... 1543
Average number of points per batch ... 63
Average number of grid points per atom ... 4458
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.8 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 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 12.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -387.4350930700202298 0.00e+00 3.92e-04 2.51e-03 4.20e-03 0.700 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -387.4351909674541048 -9.79e-05 1.13e-03 7.70e-03 3.24e-03 0.9
*** Restarting incremental Fock matrix formation ***
3 -387.4354378262819409 -2.47e-04 2.24e-04 1.80e-03 2.52e-04 0.4
4 -387.4354352672262394 2.56e-06 1.35e-04 1.21e-03 5.94e-04 0.4
5 -387.4354428560595807 -7.59e-06 8.64e-05 9.14e-04 2.61e-04 0.6
6 -387.4354414708932381 1.39e-06 5.59e-05 5.41e-04 3.34e-04 0.4
7 -387.4354436280674463 -2.16e-06 1.89e-05 1.13e-04 1.73e-05 0.4
8 -387.4354435998396866 2.82e-08 9.63e-06 1.11e-04 5.34e-05 0.3
9 -387.4354436423484458 -4.25e-08 1.17e-05 6.07e-05 2.42e-05 0.1
10 -387.4354436354360587 6.91e-09 6.73e-06 2.84e-05 1.96e-05 0.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -387.43544364838147 Eh -10542.65440 eV
Components:
Nuclear Repulsion : 501.85254091559898 Eh 13656.10190 eV
Electronic Energy : -889.28798456398044 Eh -24198.75630 eV
One Electron Energy: -1516.82248421179224 Eh -41274.83817 eV
Two Electron Energy: 627.53449964781180 Eh 17076.08187 eV
Virial components:
Potential Energy : -770.21712265661506 Eh -20958.67343 eV
Kinetic Energy : 382.78167900823360 Eh 10416.01903 eV
Virial Ratio : 2.01215775178218
DFT components:
N(Alpha) : 35.999940074505 electrons
N(Beta) : 35.999940074505 electrons
N(Total) : 71.999880149010 electrons
E(X) : -55.658884237284 Eh
E(C) : -2.383361707606 Eh
E(XC) : -58.042245944890 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.9124e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.8422e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.7343e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2384e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9566e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.8723e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 5 sec
Finished LeanSCF after 5.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024717092
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -387.460160739929
------------------------- --------------------
************************************************************
* 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 ( 0.3 sec)
XC gradient ... done ( 1.1 sec)
Dispersion correction ... done ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000534729 -0.000016563 0.000074204
2 C : -0.000423684 0.000294583 0.000132724
3 C : -0.000098671 0.000241903 -0.000168239
4 C : 0.000166735 0.000549637 -0.000057817
5 C : 0.000433437 0.000364375 0.000049044
6 C : 0.000566099 0.000027669 0.000041205
7 C : 0.000495617 -0.000284631 -0.000077815
8 C : 0.000091165 -0.000236926 -0.000180025
9 C : -0.000106556 -0.000509819 0.000113656
10 C : -0.000400700 -0.000356250 0.000065232
11 H : -0.000132260 0.000002727 0.000005202
12 H : -0.000113641 0.000100593 0.000020795
13 H : -0.000120915 0.000072810 0.000092997
14 H : -0.000046120 0.000100893 -0.000120129
15 H : 0.000019943 0.000155082 -0.000006620
16 H : 0.000079152 0.000087580 0.000025237
17 H : 0.000117854 -0.000010541 0.000022989
18 H : 0.000120245 -0.000099215 -0.000012649
19 H : 0.000033509 -0.000100268 -0.000125019
20 H : -0.000013764 -0.000151929 0.000015148
21 H : -0.000037997 -0.000138935 0.000087389
22 H : -0.000094719 -0.000092774 0.000002491
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 ... 0.0017109947
RMS gradient ... 0.0002106089
MAX gradient ... 0.0005660991
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000456213 0.000842472 -0.000205239
2 C : -0.000733453 -0.000072746 0.001872778
3 C : 0.000273203 -0.001129390 -0.001450278
4 C : -0.001392651 0.000910754 -0.000394730
5 C : 0.002485064 0.000631745 0.000641735
6 C : 0.002422812 -0.000474681 0.000530983
7 C : -0.001518621 -0.001541427 -0.000867947
8 C : -0.001632925 0.000797717 -0.001339309
9 C : 0.002285017 -0.000282342 0.000430968
10 C : -0.001187109 0.000052793 -0.000177930
11 H : -0.000521593 -0.000494303 0.000034218
12 H : -0.000199717 -0.000135074 -0.000598264
13 H : -0.000218375 0.000391600 0.000001722
14 H : -0.000204647 0.000602503 0.000523912
15 H : 0.000135676 0.000548570 0.000122647
16 H : -0.000676446 0.000549783 -0.000149404
17 H : 0.000335969 0.000258804 0.000070005
18 H : 0.000736558 -0.000128750 0.000190762
19 H : 0.000547749 -0.000651405 0.000616308
20 H : -0.000504501 -0.000135502 -0.000176895
21 H : -0.000588757 -0.000318999 0.000492411
22 H : -0.000299464 -0.000222121 -0.000168453
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001923415 -0.0000846621 -0.0002032967
Norm of the Cartesian gradient ... 0.0069420804
RMS gradient ... 0.0008545110
MAX gradient ... 0.0024850637
-------
TIMINGS
-------
Total SCF gradient time .... 1.439 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.045 sec ( 3.1%)
RI-J Coulomb gradient .... 0.274 sec ( 19.0%)
XC gradient .... 1.067 sec ( 74.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 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 .... 22
Number of internal coordinates .... 119
Current Energy .... -387.460160740 Eh
Current gradient norm .... 0.006942080 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 .... 0.998594484
Lowest eigenvalues of augmented Hessian:
-0.000158819 0.015064270 0.019622727 0.021951182 0.024155350
Length of the computed step .... 0.053075132
The final length of the internal step .... 0.053075132
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0048653893
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0091350838 RMS(Int)= 0.5755836676
done
Storing new coordinates .... done
The predicted energy change is .... -0.000079633
Previously predicted energy change .... -0.000375188
Actually observed energy change .... -0.000471925
Ratio of predicted to observed change .... 1.257834414
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004719245 0.0000050000 NO
RMS gradient 0.0005587162 0.0001000000 NO
MAX gradient 0.0025396020 0.0003000000 NO
RMS step 0.0048653893 0.0020000000 NO
MAX step 0.0166679070 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0033 Max(Angles) 0.52
Max(Dihed) 0.96 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5029 0.000178 0.0002 1.5030
2. B(C 2,C 1) 1.5657 0.001600 -0.0023 1.5634
3. B(C 3,C 2) 1.5119 0.001480 -0.0016 1.5103
4. B(C 4,C 3) 1.3542 0.002325 -0.0014 1.3528
5. B(C 5,C 4) 1.4667 0.001604 -0.0020 1.4647
6. B(C 6,C 5) 1.3543 0.002540 -0.0014 1.3529
7. B(C 7,C 2) 1.5739 0.000853 0.0019 1.5757
8. B(C 7,C 6) 1.5123 0.001506 -0.0010 1.5113
9. B(C 8,C 7) 1.5622 0.000852 0.0002 1.5624
10. B(C 9,C 8) 1.5060 0.001326 -0.0033 1.5027
11. B(C 9,C 0) 1.3488 0.000232 -0.0004 1.3484
12. B(H 10,C 0) 1.1029 0.000420 -0.0007 1.1023
13. B(H 11,C 1) 1.1091 0.000070 -0.0002 1.1089
14. B(H 12,C 1) 1.1147 -0.000054 0.0003 1.1150
15. B(H 13,C 2) 1.1122 -0.000286 0.0003 1.1125
16. B(H 14,C 3) 1.1041 0.000471 -0.0006 1.1036
17. B(H 15,C 4) 1.1013 -0.000026 0.0001 1.1013
18. B(H 16,C 5) 1.1017 0.000303 -0.0002 1.1015
19. B(H 17,C 6) 1.1041 0.000399 -0.0006 1.1035
20. B(H 18,C 7) 1.1120 -0.000409 0.0005 1.1124
21. B(H 19,C 8) 1.1088 0.000025 -0.0001 1.1087
22. B(H 20,C 8) 1.1154 0.000278 0.0000 1.1154
23. B(H 21,C 9) 1.1028 0.000378 -0.0002 1.1026
24. A(C 9,C 0,H 10) 121.16 -0.000733 0.32 121.47
25. A(C 1,C 0,H 10) 120.37 0.000454 -0.12 120.25
26. A(C 1,C 0,C 9) 118.48 0.000278 -0.20 118.28
27. A(C 2,C 1,H 12) 108.26 0.000396 -0.36 107.90
28. A(C 2,C 1,H 11) 109.03 -0.000023 0.33 109.37
29. A(H 11,C 1,H 12) 106.17 -0.000029 -0.04 106.13
30. A(C 0,C 1,H 12) 109.90 0.000285 -0.35 109.55
31. A(C 0,C 1,H 11) 111.58 -0.000202 0.24 111.82
32. A(C 0,C 1,C 2) 111.70 -0.000390 0.17 111.87
33. A(C 7,C 2,H 13) 107.40 0.000723 -0.26 107.14
34. A(C 3,C 2,H 13) 106.58 -0.000492 0.27 106.85
35. A(C 1,C 2,H 13) 104.62 -0.000510 0.28 104.91
36. A(C 1,C 2,C 3) 109.62 0.000208 -0.10 109.51
37. A(C 1,C 2,C 7) 112.74 0.000056 -0.17 112.57
38. A(C 3,C 2,C 7) 115.12 -0.000054 0.04 115.16
39. A(C 4,C 3,H 14) 119.82 -0.000510 0.17 119.99
40. A(C 2,C 3,H 14) 116.27 0.000188 -0.09 116.18
41. A(C 2,C 3,C 4) 123.90 0.000325 -0.09 123.82
42. A(C 5,C 4,H 15) 119.30 0.000990 -0.32 118.98
43. A(C 3,C 4,H 15) 119.68 -0.000851 0.29 119.98
44. A(C 3,C 4,C 5) 121.02 -0.000139 0.03 121.05
45. A(C 6,C 5,H 16) 120.39 0.000658 -0.21 120.18
46. A(C 4,C 5,H 16) 118.77 0.000025 0.02 118.79
47. A(C 4,C 5,C 6) 120.84 -0.000683 0.19 121.03
48. A(C 5,C 6,H 17) 119.63 -0.000902 0.33 119.97
49. A(C 7,C 6,H 17) 116.40 0.000474 -0.18 116.22
50. A(C 5,C 6,C 7) 123.96 0.000430 -0.16 123.80
51. A(C 6,C 7,C 8) 109.60 0.000104 -0.07 109.53
52. A(C 2,C 7,C 8) 112.66 -0.000033 -0.05 112.61
53. A(C 2,C 7,C 6) 115.16 0.000123 -0.02 115.14
54. A(C 8,C 7,H 18) 104.76 -0.000383 0.23 104.99
55. A(C 6,C 7,H 18) 106.41 -0.000384 0.32 106.73
56. A(C 2,C 7,H 18) 107.51 0.000510 -0.37 107.14
57. A(C 7,C 8,C 9) 111.70 -0.000381 0.15 111.85
58. A(H 19,C 8,H 20) 106.16 0.000097 -0.13 106.03
59. A(C 9,C 8,H 20) 109.25 -0.000696 0.13 109.38
60. A(C 7,C 8,H 20) 108.47 0.000999 -0.52 107.95
61. A(C 9,C 8,H 19) 111.58 -0.000189 0.47 112.05
62. A(C 7,C 8,H 19) 109.48 0.000227 -0.11 109.37
63. A(C 0,C 9,C 8) 118.37 0.000086 0.08 118.45
64. A(C 8,C 9,H 21) 120.16 0.000072 -0.09 120.07
65. A(C 0,C 9,H 21) 121.47 -0.000158 0.01 121.48
66. D(C 2,C 1,C 0,H 10) -133.69 0.000098 0.15 -133.54
67. D(H 11,C 1,C 0,H 10) -11.36 -0.000359 0.85 -10.51
68. D(H 12,C 1,C 0,C 9) -73.86 -0.000275 0.84 -73.02
69. D(C 2,C 1,C 0,C 9) 46.31 0.000160 0.26 46.57
70. D(H 11,C 1,C 0,C 9) 168.65 -0.000297 0.96 169.60
71. D(C 3,C 2,C 1,H 11) 62.83 0.000263 -0.64 62.20
72. D(C 7,C 2,C 1,C 0) -43.73 -0.000130 -0.18 -43.92
73. D(C 7,C 2,C 1,H 11) -167.52 0.000410 -0.81 -168.33
74. D(C 3,C 2,C 1,H 12) -52.25 0.000098 -0.58 -52.83
75. D(C 3,C 2,C 1,C 0) -173.39 -0.000276 -0.00 -173.39
76. D(C 7,C 2,C 1,H 12) 77.40 0.000244 -0.76 76.64
77. D(C 4,C 3,C 2,H 13) -119.37 -0.000425 -0.03 -119.40
78. D(C 4,C 3,C 2,C 7) -0.40 0.000106 -0.15 -0.56
79. D(H 14,C 3,C 2,C 1) -51.15 0.000175 -0.28 -51.43
80. D(C 4,C 3,C 2,C 1) 127.94 0.000321 -0.45 127.49
81. D(H 14,C 3,C 2,C 7) -179.50 -0.000040 0.02 -179.48
82. D(H 15,C 4,C 3,H 14) -0.57 0.000042 -0.03 -0.60
83. D(C 5,C 4,C 3,H 14) 179.46 0.000045 -0.04 179.42
84. D(C 5,C 4,C 3,C 2) 0.39 -0.000112 0.14 0.53
85. D(H 15,C 4,C 3,C 2) -179.64 -0.000116 0.15 -179.48
86. D(H 16,C 5,C 4,H 15) 0.01 0.000003 -0.01 0.00
87. D(H 16,C 5,C 4,C 3) 179.99 -0.000001 0.00 179.99
88. D(C 6,C 5,C 4,H 15) -179.94 0.000008 -0.01 -179.95
89. D(C 6,C 5,C 4,C 3) 0.04 0.000004 0.01 0.04
90. D(H 17,C 6,C 5,H 16) 0.58 -0.000026 0.01 0.59
91. D(C 7,C 6,C 5,C 4) -0.42 0.000101 -0.13 -0.55
92. D(C 7,C 6,C 5,H 16) 179.63 0.000107 -0.13 179.50
93. D(H 17,C 6,C 5,C 4) -179.47 -0.000032 0.01 -179.46
94. D(C 6,C 7,C 2,H 13) 118.54 -0.000152 0.21 118.75
95. D(C 6,C 7,C 2,C 3) 0.04 -0.000007 0.03 0.07
96. D(C 6,C 7,C 2,C 1) -126.74 -0.000302 0.30 -126.44
97. D(C 8,C 7,C 6,H 17) 51.20 -0.000121 0.11 51.31
98. D(C 8,C 7,C 6,C 5) -127.88 -0.000238 0.25 -127.63
99. D(C 2,C 7,C 6,H 17) 179.44 0.000026 -0.03 179.41
100. D(C 2,C 7,C 6,C 5) 0.36 -0.000091 0.10 0.47
101. D(C 8,C 7,C 2,H 13) -114.76 0.000071 0.05 -114.71
102. D(C 8,C 7,C 2,C 3) 126.73 0.000217 -0.12 126.61
103. D(H 18,C 7,C 6,C 5) 119.37 0.000353 -0.15 119.22
104. D(C 8,C 7,C 2,C 1) -0.04 -0.000079 0.14 0.11
105. D(H 19,C 8,C 7,H 18) 51.40 -0.000614 0.83 52.23
106. D(H 19,C 8,C 7,C 6) -62.42 -0.000025 0.37 -62.05
107. D(H 19,C 8,C 7,C 2) 167.97 -0.000251 0.49 168.46
108. D(C 9,C 8,C 7,H 18) -72.69 -0.000270 0.20 -72.49
109. D(C 9,C 8,C 7,C 6) 173.48 0.000319 -0.25 173.23
110. D(C 9,C 8,C 7,C 2) 43.87 0.000093 -0.13 43.74
111. D(H 21,C 9,C 8,H 19) 10.30 -0.000107 -0.04 10.26
112. D(H 21,C 9,C 8,C 7) 133.21 -0.000227 0.25 133.46
113. D(C 0,C 9,C 8,H 20) 73.21 0.000263 -0.30 72.91
114. D(C 0,C 9,C 8,H 19) -169.71 -0.000164 -0.12 -169.83
115. D(C 0,C 9,C 8,C 7) -46.80 -0.000284 0.17 -46.63
116. D(H 21,C 9,C 0,H 10) 0.24 -0.000033 -0.15 0.09
117. D(H 21,C 9,C 0,C 1) -179.77 -0.000096 -0.26 -180.02
118. D(C 8,C 9,C 0,H 10) -179.74 0.000023 -0.07 -179.81
119. D(C 8,C 9,C 0,C 1) 0.25 -0.000039 -0.18 0.07
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.617 %)
Internal coordinates : 0.000 s ( 0.731 %)
B/P matrices and projection : 0.001 s (32.084 %)
Hessian update/contruction : 0.001 s (15.379 %)
Making the step : 0.001 s (34.232 %)
Converting the step to Cartesian: 0.000 s ( 3.451 %)
Storing new data : 0.000 s ( 1.691 %)
Checking convergence : 0.000 s ( 1.394 %)
Final printing : 0.000 s (10.352 %)
Total time : 0.004 s
Time for energy+gradient : 9.720 s
Time for complete geometry iter : 10.352 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.450736 -0.246052 0.170769
C -1.493166 0.893978 0.377158
C -0.231806 0.767930 -0.537905
C 0.764463 1.843407 -0.174668
C 2.062744 1.599615 0.117110
C 2.600958 0.237692 0.086878
C 1.815260 -0.815703 -0.234600
C 0.346844 -0.697333 -0.571946
C -0.474091 -1.688100 0.314361
C -1.954648 -1.499516 0.139620
H -3.528943 -0.050751 0.051001
H -1.977728 1.875865 0.201770
H -1.147831 0.903821 1.437323
H -0.597481 0.999898 -1.562648
H 0.374977 2.875261 -0.137128
H 2.732849 2.432354 0.382428
H 3.663700 0.081781 0.330805
H 2.236868 -1.835453 -0.243262
H 0.225781 -1.073514 -1.611826
H -0.157948 -2.727488 0.093075
H -0.200721 -1.503424 1.379886
H -2.609344 -2.374270 -0.008202
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.631220 -0.464971 0.322707
1 C 6.0000 0 12.011 -2.821676 1.689374 0.712725
2 C 6.0000 0 12.011 -0.438050 1.451177 -1.016492
3 C 6.0000 0 12.011 1.444626 3.483535 -0.330075
4 C 6.0000 0 12.011 3.898021 3.022834 0.221306
5 C 6.0000 0 12.011 4.915099 0.449173 0.164176
6 C 6.0000 0 12.011 3.430343 -1.541456 -0.443330
7 C 6.0000 0 12.011 0.655440 -1.317769 -1.080822
8 C 6.0000 0 12.011 -0.895903 -3.190047 0.594056
9 C 6.0000 0 12.011 -3.693749 -2.833675 0.263843
10 H 1.0000 0 1.008 -6.668737 -0.095905 0.096379
11 H 1.0000 0 1.008 -3.737364 3.544871 0.381289
12 H 1.0000 0 1.008 -2.169087 1.707974 2.716147
13 H 1.0000 0 1.008 -1.129075 1.889534 -2.952976
14 H 1.0000 0 1.008 0.708604 5.433456 -0.259134
15 H 1.0000 0 1.008 5.164336 4.596483 0.722685
16 H 1.0000 0 1.008 6.923390 0.154543 0.625131
17 H 1.0000 0 1.008 4.227067 -3.468503 -0.459698
18 H 1.0000 0 1.008 0.426664 -2.028647 -3.045910
19 H 1.0000 0 1.008 -0.298479 -5.154205 0.175887
20 H 1.0000 0 1.008 -0.379307 -2.841059 2.607606
21 H 1.0000 0 1.008 -4.930946 -4.486721 -0.015499
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503064973902 0.00000000 0.00000000
C 2 1 0 1.563412173346 111.86834553 0.00000000
C 3 2 1 1.510345786401 109.51269749 186.60694892
C 4 3 2 1.352812640811 123.82014997 127.49568751
C 5 4 3 1.464725652322 121.04760070 0.53116982
C 6 5 4 1.352890498591 121.02973609 0.04251702
C 7 6 5 1.511310176963 123.80230620 359.44601323
C 8 7 6 1.562400190196 109.52563684 232.37140107
C 1 2 3 1.348423741826 118.28427323 46.57392186
H 1 2 3 1.102278594124 120.24508054 226.46155905
H 2 1 3 1.108901375737 111.80751469 123.03653056
H 2 1 3 1.115035075352 109.54568744 240.40250564
H 3 2 1 1.112486368025 104.89974474 72.24340357
H 4 3 2 1.103554244793 116.17927734 308.57249378
H 5 4 3 1.101312524036 119.97548288 180.51801325
H 6 5 4 1.101466909636 118.78831807 179.99138477
H 7 6 5 1.103502354239 119.96757435 180.54074984
H 8 7 6 1.112437916424 106.73272642 119.21865358
H 9 8 7 1.108711018871 109.35598716 297.94442515
H 9 8 7 1.115427884069 107.94655608 52.85878497
H 10 1 2 1.102575888550 121.47611530 179.97446026
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.840381162164 0.00000000 0.00000000
C 2 1 0 2.954420842063 111.86834553 0.00000000
C 3 2 1 2.854139903820 109.51269749 186.60694892
C 4 3 2 2.556445401640 123.82014997 127.49568751
C 5 4 3 2.767930344217 121.04760070 0.53116982
C 6 5 4 2.556592531522 121.02973609 0.04251702
C 7 6 5 2.855962337869 123.80230620 359.44601323
C 8 7 6 2.952508471056 109.52563684 232.37140107
C 1 2 3 2.548151584529 118.28427323 46.57392186
H 1 2 3 2.083004666177 120.24508054 226.46155905
H 2 1 3 2.095519909672 111.80751469 123.03653056
H 2 1 3 2.107110922131 109.54568744 240.40250564
H 3 2 1 2.102294563289 104.89974474 72.24340357
H 4 3 2 2.085415296586 116.17927734 308.57249378
H 5 4 3 2.081179058286 119.97548288 180.51801325
H 6 5 4 2.081470804788 118.78831807 179.99138477
H 7 6 5 2.085317237649 119.96757435 180.54074984
H 8 7 6 2.102203003031 106.73272642 119.21865358
H 9 8 7 2.095160187327 109.35598716 297.94442515
H 9 8 7 2.107853223030 107.94655608 52.85878497
H 10 1 2 2.083566471224 121.47611530 179.97446026
************************************************************
* 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 ... 22
Number of basis functions ... 200
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 622
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 4381
Total number of primitive shell pairs ... 16456
Primitive shell pairs kept ... 11271
la=0 lb=0: 1407 shell pairs
la=1 lb=0: 1623 shell pairs
la=1 lb=1: 494 shell pairs
la=2 lb=0: 502 shell pairs
la=2 lb=1: 304 shell pairs
la=2 lb=2: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 200 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.24
MB left = 4086.76
MB needed = 0.61
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.244455429418 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.200e-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 ... 98074
Total number of batches ... 1542
Average number of points per batch ... 63
Average number of grid points per atom ... 4458
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.8 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: 12.1 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 -387.4354187841960311 0.00e+00 7.08e-04 4.29e-03 2.19e-04 0.4
*** Restarting incremental Fock matrix formation ***
2 -387.4355021955730081 -8.34e-05 2.20e-04 1.03e-03 2.41e-04 0.2
3 -387.4355073602463335 -5.16e-06 1.27e-04 1.20e-03 3.92e-04 0.2
4 -387.4355070469539442 3.13e-07 9.17e-05 8.51e-04 4.97e-04 0.2
5 -387.4355092397523777 -2.19e-06 5.85e-05 4.34e-04 1.29e-04 0.2
6 -387.4355092260965421 1.37e-08 3.69e-05 2.53e-04 6.62e-05 0.1
7 -387.4355096857608487 -4.60e-07 1.91e-05 2.19e-04 4.30e-05 0.1
8 -387.4355095917109111 9.40e-08 1.42e-05 1.69e-04 1.12e-04 0.2
9 -387.4355097067967790 -1.15e-07 4.67e-06 2.56e-05 3.93e-06 0.2
10 -387.4355096959401408 1.09e-08 2.68e-06 1.95e-05 8.52e-06 0.1
11 -387.4355097047606478 -8.82e-09 1.51e-06 1.03e-05 2.76e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -387.43550970299725 Eh -10542.65620 eV
Components:
Nuclear Repulsion : 502.24445542941839 Eh 13666.76644 eV
Electronic Energy : -889.67996513241565 Eh -24209.42263 eV
One Electron Energy: -1517.59912748502097 Eh -41295.97171 eV
Two Electron Energy: 627.91916235260533 Eh 17086.54907 eV
Virial components:
Potential Energy : -770.24037014452688 Eh -20959.30602 eV
Kinetic Energy : 382.80486044152957 Eh 10416.64982 eV
Virial Ratio : 2.01209663131269
DFT components:
N(Alpha) : 35.999958346029 electrons
N(Beta) : 35.999958346029 electrons
N(Total) : 71.999916692057 electrons
E(X) : -55.664235996780 Eh
E(C) : -2.383829835396 Eh
E(XC) : -58.048065832176 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 8.8205e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.0287e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.5135e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7372e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.7567e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0620e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024748908
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -387.460258611338
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.7 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000535661 -0.000017038 0.000074895
2 C : -0.000423894 0.000293615 0.000133260
3 C : -0.000098007 0.000241889 -0.000169648
4 C : 0.000166275 0.000550407 -0.000058495
5 C : 0.000434519 0.000365339 0.000049585
6 C : 0.000567668 0.000028457 0.000042159
7 C : 0.000496487 -0.000285559 -0.000077379
8 C : 0.000091130 -0.000236617 -0.000180804
9 C : -0.000106850 -0.000509291 0.000113967
10 C : -0.000401734 -0.000356077 0.000066516
11 H : -0.000132448 0.000002949 0.000005296
12 H : -0.000113803 0.000101106 0.000021228
13 H : -0.000121754 0.000071816 0.000092035
14 H : -0.000046120 0.000100771 -0.000120907
15 H : 0.000019599 0.000155255 -0.000006980
16 H : 0.000079503 0.000087558 0.000025520
17 H : 0.000118195 -0.000010425 0.000023393
18 H : 0.000120271 -0.000099561 -0.000012642
19 H : 0.000033419 -0.000100137 -0.000125705
20 H : -0.000013581 -0.000152403 0.000015101
21 H : -0.000038543 -0.000139197 0.000086741
22 H : -0.000094671 -0.000092855 0.000002863
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 ... 0.0017134261
RMS gradient ... 0.0002109082
MAX gradient ... 0.0005676684
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000226758 -0.000145443 -0.000088529
2 C : -0.000410448 0.000258088 0.000594924
3 C : 0.000321120 0.000284880 -0.000715727
4 C : -0.000619918 0.000425003 -0.000036766
5 C : 0.001114423 -0.000038492 0.000255624
6 C : 0.000687420 0.000308631 0.000229572
7 C : -0.000056811 -0.000909606 -0.000222869
8 C : -0.000524359 -0.000109946 -0.000555565
9 C : -0.000118662 -0.000938746 -0.000037768
10 C : 0.000323537 0.000934293 0.000211072
11 H : -0.000107606 -0.000137386 0.000065425
12 H : -0.000156876 -0.000097977 -0.000231687
13 H : -0.000045762 0.000025008 -0.000018877
14 H : -0.000155518 0.000111348 0.000168312
15 H : 0.000033209 0.000126242 0.000076206
16 H : -0.000258046 0.000213283 -0.000075661
17 H : 0.000093009 0.000041359 -0.000004744
18 H : 0.000157984 -0.000018253 0.000081830
19 H : 0.000159842 -0.000165094 0.000158671
20 H : 0.000095363 0.000060536 -0.000003853
21 H : -0.000209555 -0.000078769 0.000174997
22 H : -0.000095590 -0.000148959 -0.000024588
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0002104344 -0.0001036805 -0.0002102450
Norm of the Cartesian gradient ... 0.0027988251
RMS gradient ... 0.0003445116
MAX gradient ... 0.0011144231
-------
TIMINGS
-------
Total SCF gradient time .... 1.061 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.052 sec ( 4.9%)
RI-J Coulomb gradient .... 0.233 sec ( 21.9%)
XC gradient .... 0.735 sec ( 69.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 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 .... 22
Number of internal coordinates .... 119
Current Energy .... -387.460258611 Eh
Current gradient norm .... 0.002798825 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 .... 0.999699421
Lowest eigenvalues of augmented Hessian:
-0.000026119 0.014692602 0.018065870 0.021916645 0.023898057
Length of the computed step .... 0.024524052
The final length of the internal step .... 0.024524052
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0022481162
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0043347322 RMS(Int)= 0.0022481303
done
Storing new coordinates .... done
The predicted energy change is .... -0.000013067
Previously predicted energy change .... -0.000079633
Actually observed energy change .... -0.000097871
Ratio of predicted to observed change .... 1.229030571
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000978714 0.0000050000 NO
RMS gradient 0.0002336208 0.0001000000 NO
MAX gradient 0.0010844686 0.0003000000 NO
RMS step 0.0022481162 0.0020000000 NO
MAX step 0.0073249858 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0016 Max(Angles) 0.14
Max(Dihed) 0.42 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5031 0.000140 -0.0001 1.5029
2. B(C 2,C 1) 1.5634 0.000796 -0.0016 1.5618
3. B(C 3,C 2) 1.5103 0.000481 -0.0008 1.5096
4. B(C 4,C 3) 1.3528 0.000968 -0.0009 1.3519
5. B(C 5,C 4) 1.4647 0.000431 -0.0007 1.4640
6. B(C 6,C 5) 1.3529 0.001084 -0.0009 1.3519
7. B(C 7,C 2) 1.5758 0.000829 -0.0008 1.5750
8. B(C 7,C 6) 1.5113 0.000821 -0.0011 1.5102
9. B(C 8,C 7) 1.5624 0.000535 -0.0007 1.5617
10. B(C 9,C 8) 1.5027 0.000029 -0.0004 1.5023
11. B(C 9,C 0) 1.3484 -0.000119 0.0001 1.3485
12. B(H 10,C 0) 1.1023 0.000073 -0.0002 1.1021
13. B(H 11,C 1) 1.1089 0.000016 -0.0001 1.1089
14. B(H 12,C 1) 1.1150 -0.000029 0.0001 1.1152
15. B(H 13,C 2) 1.1125 -0.000082 0.0002 1.1127
16. B(H 14,C 3) 1.1036 0.000110 -0.0002 1.1034
17. B(H 15,C 4) 1.1013 -0.000013 0.0000 1.1013
18. B(H 16,C 5) 1.1015 0.000082 -0.0001 1.1014
19. B(H 17,C 6) 1.1035 0.000075 -0.0001 1.1034
20. B(H 18,C 7) 1.1124 -0.000109 0.0002 1.1127
21. B(H 19,C 8) 1.1087 -0.000027 0.0000 1.1088
22. B(H 20,C 8) 1.1154 0.000100 -0.0001 1.1153
23. B(H 21,C 9) 1.1026 0.000179 -0.0003 1.1023
24. A(C 9,C 0,H 10) 121.47 -0.000128 0.10 121.57
25. A(C 1,C 0,H 10) 120.25 0.000183 -0.03 120.22
26. A(C 1,C 0,C 9) 118.28 -0.000056 -0.07 118.22
27. A(C 2,C 1,H 12) 107.90 0.000079 -0.08 107.81
28. A(C 2,C 1,H 11) 109.35 0.000065 0.07 109.42
29. A(H 11,C 1,H 12) 106.13 0.000064 -0.04 106.10
30. A(C 0,C 1,H 12) 109.55 -0.000009 -0.07 109.48
31. A(C 0,C 1,H 11) 111.81 -0.000078 0.11 111.92
32. A(C 0,C 1,C 2) 111.87 -0.000106 0.00 111.87
33. A(C 7,C 2,H 13) 107.14 0.000190 -0.09 107.05
34. A(C 3,C 2,H 13) 106.85 -0.000061 0.04 106.89
35. A(C 1,C 2,H 13) 104.90 -0.000196 0.12 105.02
36. A(C 1,C 2,C 3) 109.51 0.000099 -0.01 109.50
37. A(C 1,C 2,C 7) 112.57 -0.000052 -0.06 112.51
38. A(C 3,C 2,C 7) 115.16 0.000000 0.01 115.17
39. A(C 4,C 3,H 14) 119.99 -0.000124 0.05 120.04
40. A(C 2,C 3,H 14) 116.18 0.000065 -0.03 116.15
41. A(C 2,C 3,C 4) 123.82 0.000060 -0.03 123.79
42. A(C 5,C 4,H 15) 118.98 0.000339 -0.12 118.86
43. A(C 3,C 4,H 15) 119.98 -0.000375 0.12 120.10
44. A(C 3,C 4,C 5) 121.05 0.000036 -0.00 121.04
45. A(C 6,C 5,H 16) 120.18 0.000086 -0.04 120.14
46. A(C 4,C 5,H 16) 118.79 -0.000022 0.01 118.80
47. A(C 4,C 5,C 6) 121.03 -0.000064 0.03 121.06
48. A(C 5,C 6,H 17) 119.97 -0.000139 0.08 120.05
49. A(C 7,C 6,H 17) 116.22 0.000187 -0.06 116.16
50. A(C 5,C 6,C 7) 123.80 -0.000048 -0.03 123.78
51. A(C 6,C 7,C 8) 109.53 0.000068 -0.01 109.51
52. A(C 2,C 7,C 8) 112.61 -0.000031 -0.05 112.56
53. A(C 2,C 7,C 6) 115.14 0.000017 0.01 115.15
54. A(C 8,C 7,H 18) 104.99 -0.000090 0.07 105.06
55. A(C 6,C 7,H 18) 106.73 -0.000083 0.11 106.84
56. A(C 2,C 7,H 18) 107.14 0.000105 -0.10 107.03
57. A(C 7,C 8,C 9) 111.85 -0.000240 0.04 111.89
58. A(H 19,C 8,H 20) 106.02 -0.000002 -0.02 106.00
59. A(C 9,C 8,H 20) 109.38 -0.000292 0.09 109.46
60. A(C 7,C 8,H 20) 107.95 0.000325 -0.14 107.80
61. A(C 9,C 8,H 19) 112.05 0.000259 0.03 112.08
62. A(C 7,C 8,H 19) 109.36 -0.000033 -0.01 109.35
63. A(C 0,C 9,C 8) 118.45 0.000517 -0.12 118.34
64. A(C 8,C 9,H 21) 120.07 -0.000274 0.06 120.13
65. A(C 0,C 9,H 21) 121.48 -0.000242 0.06 121.54
66. D(C 2,C 1,C 0,H 10) -133.54 -0.000027 0.24 -133.30
67. D(H 11,C 1,C 0,H 10) -10.50 -0.000078 0.41 -10.10
68. D(H 12,C 1,C 0,C 9) -73.02 -0.000032 0.36 -72.66
69. D(C 2,C 1,C 0,C 9) 46.57 -0.000007 0.21 46.79
70. D(H 11,C 1,C 0,C 9) 169.61 -0.000058 0.38 169.99
71. D(C 3,C 2,C 1,H 11) 62.19 0.000172 -0.38 61.81
72. D(C 7,C 2,C 1,C 0) -43.92 0.000085 -0.23 -44.14
73. D(C 7,C 2,C 1,H 11) -168.33 0.000213 -0.42 -168.75
74. D(C 3,C 2,C 1,H 12) -52.83 0.000020 -0.32 -53.16
75. D(C 3,C 2,C 1,C 0) -173.39 0.000045 -0.18 -173.58
76. D(C 7,C 2,C 1,H 12) 76.64 0.000061 -0.37 76.28
77. D(C 4,C 3,C 2,H 13) -119.40 -0.000115 -0.07 -119.48
78. D(C 4,C 3,C 2,C 7) -0.56 0.000082 -0.14 -0.70
79. D(H 14,C 3,C 2,C 1) -51.43 0.000051 -0.17 -51.60
80. D(C 4,C 3,C 2,C 1) 127.50 0.000097 -0.23 127.27
81. D(H 14,C 3,C 2,C 7) -179.48 0.000036 -0.09 -179.57
82. D(H 15,C 4,C 3,H 14) -0.60 -0.000009 0.03 -0.57
83. D(C 5,C 4,C 3,H 14) 179.42 -0.000007 0.03 179.45
84. D(C 5,C 4,C 3,C 2) 0.53 -0.000057 0.10 0.63
85. D(H 15,C 4,C 3,C 2) -179.48 -0.000059 0.09 -179.39
86. D(H 16,C 5,C 4,H 15) 0.00 -0.000001 0.01 0.02
87. D(H 16,C 5,C 4,C 3) 179.99 -0.000003 0.01 180.00
88. D(C 6,C 5,C 4,H 15) -179.94 -0.000006 0.02 -179.92
89. D(C 6,C 5,C 4,C 3) 0.04 -0.000008 0.02 0.06
90. D(H 17,C 6,C 5,H 16) 0.59 0.000020 -0.03 0.56
91. D(C 7,C 6,C 5,C 4) -0.55 0.000043 -0.08 -0.63
92. D(C 7,C 6,C 5,H 16) 179.50 0.000038 -0.06 179.43
93. D(H 17,C 6,C 5,C 4) -179.46 0.000024 -0.04 -179.50
94. D(C 6,C 7,C 2,H 13) 118.75 0.000012 0.09 118.84
95. D(C 6,C 7,C 2,C 3) 0.07 -0.000046 0.08 0.15
96. D(C 6,C 7,C 2,C 1) -126.44 -0.000138 0.15 -126.29
97. D(C 8,C 7,C 6,H 17) 51.31 -0.000028 0.06 51.38
98. D(C 8,C 7,C 6,C 5) -127.63 -0.000043 0.09 -127.53
99. D(C 2,C 7,C 6,H 17) 179.41 0.000002 -0.01 179.40
100. D(C 2,C 7,C 6,C 5) 0.47 -0.000012 0.02 0.49
101. D(C 8,C 7,C 2,H 13) -114.71 0.000094 0.03 -114.68
102. D(C 8,C 7,C 2,C 3) 126.61 0.000036 0.02 126.63
103. D(H 18,C 7,C 6,C 5) 119.22 0.000072 -0.03 119.19
104. D(C 8,C 7,C 2,C 1) 0.10 -0.000056 0.09 0.19
105. D(H 19,C 8,C 7,H 18) 52.22 -0.000078 0.28 52.50
106. D(H 19,C 8,C 7,C 6) -62.06 0.000033 0.13 -61.93
107. D(H 19,C 8,C 7,C 2) 168.45 -0.000021 0.17 168.62
108. D(C 9,C 8,C 7,H 18) -72.49 -0.000217 0.21 -72.28
109. D(C 9,C 8,C 7,C 6) 173.23 -0.000107 0.06 173.29
110. D(C 9,C 8,C 7,C 2) 43.74 -0.000161 0.10 43.84
111. D(H 21,C 9,C 8,H 19) 10.26 0.000018 -0.13 10.13
112. D(H 21,C 9,C 8,C 7) 133.47 -0.000012 -0.08 133.38
113. D(C 0,C 9,C 8,H 20) 72.90 0.000026 -0.18 72.72
114. D(C 0,C 9,C 8,H 19) -169.84 -0.000006 -0.14 -169.97
115. D(C 0,C 9,C 8,C 7) -46.63 -0.000036 -0.09 -46.72
116. D(H 21,C 9,C 0,H 10) 0.09 0.000017 -0.08 0.01
117. D(H 21,C 9,C 0,C 1) 179.97 -0.000003 -0.06 179.92
118. D(C 8,C 9,C 0,H 10) -179.81 0.000041 -0.07 -179.88
119. D(C 8,C 9,C 0,C 1) 0.07 0.000021 -0.05 0.02
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.519 %)
Internal coordinates : 0.000 s ( 0.547 %)
B/P matrices and projection : 0.004 s (63.091 %)
Hessian update/contruction : 0.001 s ( 9.424 %)
Making the step : 0.001 s (15.902 %)
Converting the step to Cartesian: 0.000 s ( 2.089 %)
Storing new data : 0.000 s ( 0.968 %)
Checking convergence : 0.000 s ( 0.827 %)
Final printing : 0.000 s ( 6.619 %)
Total time : 0.007 s
Time for energy+gradient : 6.584 s
Time for complete geometry iter : 7.205 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.449842 -0.245915 0.169640
C -1.490602 0.892229 0.377810
C -0.232082 0.767494 -0.538639
C 0.763336 1.843122 -0.176757
C 2.060321 1.599422 0.116833
C 2.598004 0.238021 0.088000
C 1.813766 -0.815026 -0.234204
C 0.346695 -0.696891 -0.572332
C -0.474197 -1.686183 0.314447
C -1.954468 -1.499766 0.138665
H -3.527244 -0.048065 0.048333
H -1.973149 1.876281 0.209466
H -1.142242 0.895846 1.437147
H -0.598066 0.997350 -1.563930
H 0.373282 2.874622 -0.141110
H 2.731951 2.430731 0.382928
H 3.660193 0.081751 0.333609
H 2.234381 -1.835026 -0.242765
H 0.224525 -1.071774 -1.612790
H -0.156206 -2.725661 0.096046
H -0.199794 -1.497970 1.378979
H -2.608562 -2.374593 -0.009376
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.629531 -0.464711 0.320574
1 C 6.0000 0 12.011 -2.816829 1.686069 0.713958
2 C 6.0000 0 12.011 -0.438571 1.450353 -1.017881
3 C 6.0000 0 12.011 1.442497 3.482996 -0.334022
4 C 6.0000 0 12.011 3.893443 3.022470 0.220782
5 C 6.0000 0 12.011 4.909516 0.449794 0.166297
6 C 6.0000 0 12.011 3.427520 -1.540176 -0.442582
7 C 6.0000 0 12.011 0.655158 -1.316932 -1.081550
8 C 6.0000 0 12.011 -0.896103 -3.186424 0.594218
9 C 6.0000 0 12.011 -3.693410 -2.834147 0.262039
10 H 1.0000 0 1.008 -6.665526 -0.090831 0.091336
11 H 1.0000 0 1.008 -3.728711 3.545658 0.395834
12 H 1.0000 0 1.008 -2.158525 1.692904 2.715814
13 H 1.0000 0 1.008 -1.130181 1.884719 -2.955400
14 H 1.0000 0 1.008 0.705400 5.432248 -0.266659
15 H 1.0000 0 1.008 5.162639 4.593415 0.723628
16 H 1.0000 0 1.008 6.916763 0.154486 0.630429
17 H 1.0000 0 1.008 4.222368 -3.467697 -0.458759
18 H 1.0000 0 1.008 0.424290 -2.025360 -3.047731
19 H 1.0000 0 1.008 -0.295186 -5.150754 0.181501
20 H 1.0000 0 1.008 -0.377556 -2.830753 2.605892
21 H 1.0000 0 1.008 -4.929469 -4.487330 -0.017718
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502946663514 0.00000000 0.00000000
C 2 1 0 1.561829203350 111.87231203 0.00000000
C 3 2 1 1.509567141854 109.49807867 186.42164883
C 4 3 2 1.351944606100 123.79460319 127.26702735
C 5 4 3 1.464017552814 121.04307150 0.62790083
C 6 5 4 1.351944193014 121.06210471 0.06202532
C 7 6 5 1.510159759920 123.77688223 359.37018883
C 8 7 6 1.561710501734 109.50854017 232.46497750
C 1 2 3 1.348517198211 118.21883309 46.78764404
H 1 2 3 1.102114148394 120.21393633 226.69815059
H 2 1 3 1.108850692336 111.91739319 123.20759900
H 2 1 3 1.115150945565 109.47586383 240.55064564
H 3 2 1 1.112654420374 105.02006817 71.95306858
H 4 3 2 1.103360770623 116.15292112 308.40170364
H 5 4 3 1.101347564036 120.09537237 180.61015021
H 6 5 4 1.101358196219 118.80009689 179.99967385
H 7 6 5 1.103354446830 120.05174639 180.49729943
H 8 7 6 1.112661573865 106.83894561 119.18446070
H 9 8 7 1.108752746945 109.34684256 298.06968126
H 9 8 7 1.115325213925 107.80295812 52.87877755
H 10 1 2 1.102305335001 121.53547716 179.91963589
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.840157587932 0.00000000 0.00000000
C 2 1 0 2.951429462291 111.87231203 0.00000000
C 3 2 1 2.852668478871 109.49807867 186.42164883
C 4 3 2 2.554805053761 123.79460319 127.26702735
C 5 4 3 2.766592230072 121.04307150 0.62790083
C 6 5 4 2.554804273142 121.06210471 0.06202532
C 7 6 5 2.853788364717 123.77688223 359.37018883
C 8 7 6 2.951205148746 109.50854017 232.46497750
C 1 2 3 2.548328191501 118.21883309 46.78764404
H 1 2 3 2.082693908785 120.21393633 226.69815059
H 2 1 3 2.095424131925 111.91739319 123.20759900
H 2 1 3 2.107329885100 109.47586383 240.55064564
H 3 2 1 2.102612136204 105.02006817 71.95306858
H 4 3 2 2.085049683390 116.15292112 308.40170364
H 5 4 3 2.081245274290 120.09537237 180.61015021
H 6 5 4 2.081265366203 118.80009689 179.99967385
H 7 6 5 2.085037733153 120.05174639 180.49729943
H 8 7 6 2.102625654343 106.83894561 119.18446070
H 9 8 7 2.095239041958 109.34684256 298.06968126
H 9 8 7 2.107659204575 107.80295812 52.87877755
H 10 1 2 2.083055199113 121.53547716 179.91963589
************************************************************
* 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 ... 22
Number of basis functions ... 200
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 622
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 4381
Total number of primitive shell pairs ... 16456
Primitive shell pairs kept ... 11275
la=0 lb=0: 1407 shell pairs
la=1 lb=0: 1623 shell pairs
la=1 lb=1: 494 shell pairs
la=2 lb=0: 502 shell pairs
la=2 lb=1: 304 shell pairs
la=2 lb=2: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 200 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.24
MB left = 4086.76
MB needed = 0.61
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.524384091851 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.180e-04
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.007 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 ... 98068
Total number of batches ... 1541
Average number of points per batch ... 63
Average number of grid points per atom ... 4458
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.8 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: 12.1 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 -387.4354890687064312 0.00e+00 3.45e-04 2.85e-03 7.30e-05 0.2
*** Restarting incremental Fock matrix formation ***
2 -387.4355035657252415 -1.45e-05 9.63e-05 5.61e-04 7.78e-05 0.2
3 -387.4355045661339432 -1.00e-06 4.66e-05 3.90e-04 6.57e-05 0.1
4 -387.4355046014732693 -3.53e-08 2.91e-05 2.76e-04 7.76e-05 0.1
5 -387.4355047607622851 -1.59e-07 1.89e-05 1.86e-04 5.92e-05 0.2
6 -387.4355046925053898 6.83e-08 1.46e-05 1.08e-04 8.97e-05 0.3
7 -387.4355047828502734 -9.03e-08 5.12e-06 5.93e-05 9.45e-06 0.2
8 -387.4355047826030045 2.47e-10 3.58e-06 4.50e-05 2.43e-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 : -387.43550478687251 Eh -10542.65606 eV
Components:
Nuclear Repulsion : 502.52438409185089 Eh 13674.38368 eV
Electronic Energy : -889.95988887872340 Eh -24217.03975 eV
One Electron Energy: -1518.15405498879750 Eh -41311.07205 eV
Two Electron Energy: 628.19416611007409 Eh 17094.03230 eV
Virial components:
Potential Energy : -770.25559369055361 Eh -20959.72028 eV
Kinetic Energy : 382.82008890368110 Eh 10417.06421 eV
Virial Ratio : 2.01205635758669
DFT components:
N(Alpha) : 35.999964046780 electrons
N(Beta) : 35.999964046780 electrons
N(Total) : 71.999928093560 electrons
E(X) : -55.667756674261 Eh
E(C) : -2.384165463058 Eh
E(XC) : -58.051922137319 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.4727e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.5011e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.5820e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5281e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.4347e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.6586e-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: 13.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024770058
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -387.460274844692
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000535954 -0.000017236 0.000074817
2 C : -0.000423938 0.000292855 0.000134075
3 C : -0.000097799 0.000241583 -0.000169755
4 C : 0.000166143 0.000550625 -0.000059128
5 C : 0.000435038 0.000365816 0.000049359
6 C : 0.000568432 0.000028735 0.000042288
7 C : 0.000496927 -0.000285705 -0.000077268
8 C : 0.000091081 -0.000236287 -0.000180775
9 C : -0.000107155 -0.000508740 0.000114343
10 C : -0.000402154 -0.000356121 0.000066413
11 H : -0.000132691 0.000003050 0.000005211
12 H : -0.000113886 0.000101440 0.000021600
13 H : -0.000122054 0.000071292 0.000091922
14 H : -0.000046177 0.000100687 -0.000121015
15 H : 0.000019466 0.000155448 -0.000007270
16 H : 0.000079689 0.000087630 0.000025545
17 H : 0.000118405 -0.000010383 0.000023530
18 H : 0.000120356 -0.000099746 -0.000012651
19 H : 0.000033382 -0.000100115 -0.000125811
20 H : -0.000013511 -0.000152690 0.000015180
21 H : -0.000038811 -0.000139134 0.000086591
22 H : -0.000094788 -0.000093002 0.000002799
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 ... 0.0017142116
RMS gradient ... 0.0002110049
MAX gradient ... 0.0005684321
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000153233 -0.000190237 -0.000049767
2 C : -0.000104507 0.000179723 0.000106654
3 C : 0.000249363 0.000343689 -0.000153694
4 C : -0.000119410 -0.000000854 0.000069228
5 C : 0.000257315 -0.000280769 0.000008505
6 C : -0.000120102 0.000217299 0.000003509
7 C : 0.000170978 -0.000144694 0.000002941
8 C : -0.000062067 -0.000109499 -0.000011947
9 C : -0.000371964 -0.000491479 -0.000125228
10 C : 0.000366048 0.000563620 0.000141883
11 H : 0.000015121 -0.000038818 0.000053990
12 H : -0.000050533 -0.000048233 -0.000126158
13 H : -0.000000408 -0.000042336 -0.000015002
14 H : -0.000066595 -0.000060050 0.000005848
15 H : 0.000021099 -0.000018065 0.000043375
16 H : -0.000099678 0.000087058 -0.000022762
17 H : -0.000004783 -0.000017338 -0.000016350
18 H : -0.000005504 0.000023675 0.000034429
19 H : 0.000010489 0.000001315 -0.000008028
20 H : 0.000136448 0.000066609 -0.000006220
21 H : -0.000054319 -0.000002388 0.000027841
22 H : -0.000013756 -0.000038228 0.000036953
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0002156607 -0.0001096111 -0.0002184092
Norm of the Cartesian gradient ... 0.0012524560
RMS gradient ... 0.0001541667
MAX gradient ... 0.0005636199
-------
TIMINGS
-------
Total SCF gradient time .... 1.610 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.078 sec ( 4.9%)
RI-J Coulomb gradient .... 0.391 sec ( 24.3%)
XC gradient .... 1.046 sec ( 65.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 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 .... 22
Number of internal coordinates .... 119
Current Energy .... -387.460274845 Eh
Current gradient norm .... 0.001252456 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 .... 0.999882912
Lowest eigenvalues of augmented Hessian:
-0.000005414 0.012702682 0.016523238 0.022170760 0.023729084
Length of the computed step .... 0.015304158
The final length of the internal step .... 0.015304158
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0014029299
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0027195245 RMS(Int)= 0.5759685803
done
Storing new coordinates .... done
The predicted energy change is .... -0.000002708
Previously predicted energy change .... -0.000013067
Actually observed energy change .... -0.000016233
Ratio of predicted to observed change .... 1.242269398
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000162334 0.0000050000 NO
RMS gradient 0.0000693530 0.0001000000 YES
MAX gradient 0.0002858856 0.0003000000 YES
RMS step 0.0014029299 0.0020000000 YES
MAX step 0.0043013109 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.10
Max(Dihed) 0.25 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5029 0.000030 -0.0001 1.5029
2. B(C 2,C 1) 1.5618 0.000157 -0.0006 1.5612
3. B(C 3,C 2) 1.5096 -0.000080 -0.0001 1.5095
4. B(C 4,C 3) 1.3519 0.000068 -0.0002 1.3517
5. B(C 5,C 4) 1.4640 -0.000130 0.0001 1.4641
6. B(C 6,C 5) 1.3519 0.000061 -0.0002 1.3517
7. B(C 7,C 2) 1.5750 0.000223 -0.0006 1.5744
8. B(C 7,C 6) 1.5102 0.000140 -0.0004 1.5097
9. B(C 8,C 7) 1.5617 0.000108 -0.0003 1.5614
10. B(C 9,C 8) 1.5023 -0.000206 0.0003 1.5026
11. B(C 9,C 0) 1.3485 -0.000140 0.0002 1.3487
12. B(H 10,C 0) 1.1021 -0.000029 0.0000 1.1021
13. B(H 11,C 1) 1.1089 -0.000004 -0.0000 1.1088
14. B(H 12,C 1) 1.1152 -0.000012 0.0000 1.1152
15. B(H 13,C 2) 1.1127 0.000003 0.0000 1.1127
16. B(H 14,C 3) 1.1034 -0.000021 -0.0000 1.1033
17. B(H 15,C 4) 1.1013 0.000000 0.0000 1.1014
18. B(H 16,C 5) 1.1014 -0.000007 -0.0000 1.1013
19. B(H 17,C 6) 1.1034 -0.000026 0.0000 1.1034
20. B(H 18,C 7) 1.1127 0.000007 0.0000 1.1127
21. B(H 19,C 8) 1.1088 -0.000020 0.0000 1.1088
22. B(H 20,C 8) 1.1153 0.000010 -0.0001 1.1153
23. B(H 21,C 9) 1.1023 0.000034 -0.0001 1.1022
24. A(C 9,C 0,H 10) 121.57 0.000001 0.03 121.60
25. A(C 1,C 0,H 10) 120.21 0.000070 -0.00 120.21
26. A(C 1,C 0,C 9) 118.22 -0.000072 -0.03 118.19
27. A(C 2,C 1,H 12) 107.82 -0.000004 -0.01 107.81
28. A(C 2,C 1,H 11) 109.42 0.000020 0.02 109.43
29. A(H 11,C 1,H 12) 106.10 0.000063 -0.03 106.07
30. A(C 0,C 1,H 12) 109.48 -0.000047 0.01 109.48
31. A(C 0,C 1,H 11) 111.92 -0.000004 0.05 111.96
32. A(C 0,C 1,C 2) 111.87 -0.000025 -0.03 111.84
33. A(C 7,C 2,H 13) 107.05 -0.000026 -0.01 107.05
34. A(C 3,C 2,H 13) 106.89 0.000074 -0.02 106.87
35. A(C 1,C 2,H 13) 105.02 -0.000043 0.04 105.06
36. A(C 1,C 2,C 3) 109.50 0.000012 0.02 109.51
37. A(C 1,C 2,C 7) 112.52 -0.000014 -0.03 112.48
38. A(C 3,C 2,C 7) 115.17 -0.000004 0.01 115.18
39. A(C 4,C 3,H 14) 120.04 -0.000020 0.01 120.06
40. A(C 2,C 3,H 14) 116.15 0.000029 -0.01 116.15
41. A(C 2,C 3,C 4) 123.79 -0.000009 -0.01 123.79
42. A(C 5,C 4,H 15) 118.86 0.000117 -0.04 118.82
43. A(C 3,C 4,H 15) 120.10 -0.000166 0.05 120.15
44. A(C 3,C 4,C 5) 121.04 0.000049 -0.01 121.04
45. A(C 6,C 5,H 16) 120.14 -0.000051 0.00 120.14
46. A(C 4,C 5,H 16) 118.80 -0.000014 0.00 118.80
47. A(C 4,C 5,C 6) 121.06 0.000065 -0.01 121.06
48. A(C 5,C 6,H 17) 120.05 0.000026 0.01 120.06
49. A(C 7,C 6,H 17) 116.16 0.000054 -0.02 116.15
50. A(C 5,C 6,C 7) 123.78 -0.000080 0.01 123.78
51. A(C 6,C 7,C 8) 109.51 0.000021 0.00 109.51
52. A(C 2,C 7,C 8) 112.56 0.000009 -0.04 112.52
53. A(C 2,C 7,C 6) 115.15 -0.000020 0.01 115.16
54. A(C 8,C 7,H 18) 105.06 0.000004 0.02 105.08
55. A(C 6,C 7,H 18) 106.84 0.000012 0.03 106.87
56. A(C 2,C 7,H 18) 107.03 -0.000025 -0.00 107.03
57. A(C 7,C 8,C 9) 111.89 -0.000097 -0.00 111.89
58. A(H 19,C 8,H 20) 106.00 -0.000003 0.01 106.01
59. A(C 9,C 8,H 20) 109.46 -0.000087 0.04 109.50
60. A(C 7,C 8,H 20) 107.80 0.000054 -0.02 107.78
61. A(C 9,C 8,H 19) 112.08 0.000193 -0.05 112.03
62. A(C 7,C 8,H 19) 109.35 -0.000059 0.02 109.37
63. A(C 0,C 9,C 8) 118.34 0.000286 -0.10 118.23
64. A(C 8,C 9,H 21) 120.13 -0.000161 0.06 120.19
65. A(C 0,C 9,H 21) 121.54 -0.000125 0.05 121.58
66. D(C 2,C 1,C 0,H 10) -133.30 -0.000043 0.22 -133.09
67. D(H 11,C 1,C 0,H 10) -10.09 -0.000037 0.25 -9.85
68. D(H 12,C 1,C 0,C 9) -72.66 0.000010 0.17 -72.49
69. D(C 2,C 1,C 0,C 9) 46.79 -0.000041 0.14 46.93
70. D(H 11,C 1,C 0,C 9) 170.00 -0.000036 0.17 170.17
71. D(C 3,C 2,C 1,H 11) 61.81 0.000089 -0.23 61.59
72. D(C 7,C 2,C 1,C 0) -44.14 0.000075 -0.18 -44.33
73. D(C 7,C 2,C 1,H 11) -168.75 0.000082 -0.23 -168.98
74. D(C 3,C 2,C 1,H 12) -53.16 0.000006 -0.19 -53.35
75. D(C 3,C 2,C 1,C 0) -173.58 0.000081 -0.18 -173.76
76. D(C 7,C 2,C 1,H 12) 76.28 -0.000001 -0.20 76.08
77. D(C 4,C 3,C 2,H 13) -119.48 0.000021 -0.09 -119.56
78. D(C 4,C 3,C 2,C 7) -0.70 0.000038 -0.11 -0.81
79. D(H 14,C 3,C 2,C 1) -51.60 0.000025 -0.13 -51.73
80. D(C 4,C 3,C 2,C 1) 127.27 0.000026 -0.14 127.13
81. D(H 14,C 3,C 2,C 7) -179.57 0.000037 -0.11 -179.67
82. D(H 15,C 4,C 3,H 14) -0.57 -0.000012 0.03 -0.54
83. D(C 5,C 4,C 3,H 14) 179.45 -0.000010 0.05 179.50
84. D(C 5,C 4,C 3,C 2) 0.63 -0.000012 0.05 0.68
85. D(H 15,C 4,C 3,C 2) -179.39 -0.000014 0.03 -179.36
86. D(H 16,C 5,C 4,H 15) 0.02 -0.000004 0.03 0.04
87. D(H 16,C 5,C 4,C 3) 180.00 -0.000006 0.01 180.01
88. D(C 6,C 5,C 4,H 15) -179.92 -0.000011 0.05 -179.87
89. D(C 6,C 5,C 4,C 3) 0.06 -0.000012 0.03 0.09
90. D(H 17,C 6,C 5,H 16) 0.56 0.000017 -0.03 0.53
91. D(C 7,C 6,C 5,C 4) -0.63 0.000008 -0.04 -0.67
92. D(C 7,C 6,C 5,H 16) 179.43 0.000002 -0.02 179.41
93. D(H 17,C 6,C 5,C 4) -179.50 0.000023 -0.05 -179.55
94. D(C 6,C 7,C 2,H 13) 118.84 0.000034 0.06 118.90
95. D(C 6,C 7,C 2,C 3) 0.15 -0.000039 0.09 0.24
96. D(C 6,C 7,C 2,C 1) -126.29 -0.000040 0.09 -126.20
97. D(C 8,C 7,C 6,H 17) 51.38 -0.000011 0.04 51.42
98. D(C 8,C 7,C 6,C 5) -127.54 0.000004 0.03 -127.50
99. D(C 2,C 7,C 6,H 17) 179.40 0.000003 -0.01 179.39
100. D(C 2,C 7,C 6,C 5) 0.49 0.000018 -0.02 0.47
101. D(C 8,C 7,C 2,H 13) -114.68 0.000054 0.03 -114.66
102. D(C 8,C 7,C 2,C 3) 126.63 -0.000019 0.06 126.69
103. D(H 18,C 7,C 6,C 5) 119.18 -0.000016 -0.00 119.18
104. D(C 8,C 7,C 2,C 1) 0.19 -0.000020 0.06 0.25
105. D(H 19,C 8,C 7,H 18) 52.50 0.000045 0.08 52.58
106. D(H 19,C 8,C 7,C 6) -61.93 0.000020 0.04 -61.89
107. D(H 19,C 8,C 7,C 2) 168.62 0.000023 0.06 168.68
108. D(C 9,C 8,C 7,H 18) -72.28 -0.000092 0.13 -72.15
109. D(C 9,C 8,C 7,C 6) 173.29 -0.000117 0.09 173.38
110. D(C 9,C 8,C 7,C 2) 43.84 -0.000114 0.12 43.96
111. D(H 21,C 9,C 8,H 19) 10.13 0.000049 -0.16 9.97
112. D(H 21,C 9,C 8,C 7) 133.38 0.000043 -0.17 133.21
113. D(C 0,C 9,C 8,H 20) 72.71 -0.000010 -0.13 72.58
114. D(C 0,C 9,C 8,H 19) -169.97 0.000049 -0.13 -170.11
115. D(C 0,C 9,C 8,C 7) -46.72 0.000042 -0.14 -46.86
116. D(H 21,C 9,C 0,H 10) 0.01 0.000012 -0.03 -0.02
117. D(H 21,C 9,C 0,C 1) 179.92 0.000010 0.04 179.96
118. D(C 8,C 9,C 0,H 10) -179.88 0.000012 -0.06 -179.95
119. D(C 8,C 9,C 0,C 1) 0.03 0.000011 0.01 0.04
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.942 %)
Internal coordinates : 0.000 s ( 0.970 %)
B/P matrices and projection : 0.001 s (34.732 %)
Hessian update/contruction : 0.001 s (19.777 %)
Making the step : 0.001 s (27.997 %)
Converting the step to Cartesian: 0.000 s ( 3.054 %)
Storing new data : 0.000 s ( 1.256 %)
Checking convergence : 0.000 s ( 1.370 %)
Final printing : 0.000 s ( 9.846 %)
Total time : 0.004 s
Time for energy+gradient : 6.736 s
Time for complete geometry iter : 7.334 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.449525 -0.245920 0.169010
C -1.489305 0.890867 0.379458
C -0.232403 0.767011 -0.538329
C 0.762977 1.843170 -0.178143
C 2.059664 1.599794 0.116007
C 2.597237 0.238270 0.088403
C 1.813157 -0.814610 -0.233737
C 0.346578 -0.696657 -0.572085
C -0.474331 -1.685059 0.315081
C -1.954844 -1.500186 0.137311
H -3.526428 -0.046606 0.045575
H -1.970639 1.876148 0.214881
H -1.139685 0.891201 1.438426
H -0.599175 0.996409 -1.563482
H 0.372828 2.874683 -0.144303
H 2.732008 2.430741 0.381447
H 3.659280 0.082008 0.334558
H 2.233581 -1.834699 -0.242243
H 0.224122 -1.071627 -1.612528
H -0.156142 -2.724859 0.098271
H -0.200512 -1.495240 1.379420
H -2.608445 -2.374839 -0.012998
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.628931 -0.464721 0.319383
1 C 6.0000 0 12.011 -2.814379 1.683494 0.717072
2 C 6.0000 0 12.011 -0.439177 1.449441 -1.017295
3 C 6.0000 0 12.011 1.441818 3.483086 -0.336642
4 C 6.0000 0 12.011 3.892200 3.023172 0.219221
5 C 6.0000 0 12.011 4.908067 0.450265 0.167057
6 C 6.0000 0 12.011 3.426370 -1.539390 -0.441699
7 C 6.0000 0 12.011 0.654937 -1.316491 -1.081084
8 C 6.0000 0 12.011 -0.896356 -3.184299 0.595417
9 C 6.0000 0 12.011 -3.694120 -2.834940 0.259480
10 H 1.0000 0 1.008 -6.663984 -0.088073 0.086124
11 H 1.0000 0 1.008 -3.723967 3.545406 0.406067
12 H 1.0000 0 1.008 -2.153692 1.684125 2.718231
13 H 1.0000 0 1.008 -1.132276 1.882940 -2.954552
14 H 1.0000 0 1.008 0.704544 5.432363 -0.272693
15 H 1.0000 0 1.008 5.162747 4.593435 0.720829
16 H 1.0000 0 1.008 6.915037 0.154974 0.632223
17 H 1.0000 0 1.008 4.220857 -3.467079 -0.457772
18 H 1.0000 0 1.008 0.423530 -2.025082 -3.047236
19 H 1.0000 0 1.008 -0.295066 -5.149238 0.185706
20 H 1.0000 0 1.008 -0.378914 -2.825594 2.606726
21 H 1.0000 0 1.008 -4.929246 -4.487795 -0.024563
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502861692725 0.00000000 0.00000000
C 2 1 0 1.561242545672 111.84226959 0.00000000
C 3 2 1 1.509514011105 109.51407258 186.24339161
C 4 3 2 1.351721703778 123.78794476 127.13212978
C 5 4 3 1.464067669778 121.03517080 0.67994532
C 6 5 4 1.351707545360 121.05595857 0.09107119
C 7 6 5 1.509717164057 123.78279300 359.32841338
C 8 7 6 1.561375117407 109.50801600 232.49666584
C 1 2 3 1.348664581052 118.19065578 46.93289630
H 1 2 3 1.102126732835 120.21157768 226.91410629
H 2 1 3 1.108849151463 111.96189868 123.23801610
H 2 1 3 1.115189272189 109.48177669 240.57315143
H 3 2 1 1.112691531808 105.06308324 71.77210958
H 4 3 2 1.103349567710 116.14543181 308.27071792
H 5 4 3 1.101353514886 120.14696157 180.64355133
H 6 5 4 1.101337484201 118.80363933 180.00705790
H 7 6 5 1.103363598767 120.06265911 180.44796588
H 8 7 6 1.112708582030 106.86612803 119.18326776
H 9 8 7 1.108799422060 109.36968026 298.10906287
H 9 8 7 1.115269435419 107.78356574 52.92689283
H 10 1 2 1.102182205540 121.58177648 179.96261526
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839997016411 0.00000000 0.00000000
C 2 1 0 2.950320839946 111.84226959 0.00000000
C 3 2 1 2.852568076306 109.51407258 186.24339161
C 4 3 2 2.554383829417 123.78794476 127.13212978
C 5 4 3 2.766686937408 121.03517080 0.67994532
C 6 5 4 2.554357073885 121.05595857 0.09107119
C 7 6 5 2.852951979747 123.78279300 359.32841338
C 8 7 6 2.950571364219 109.50801600 232.49666584
C 1 2 3 2.548606704708 118.19065578 46.93289630
H 1 2 3 2.082717689932 120.21157768 226.91410629
H 2 1 3 2.095421220095 111.96189868 123.23801610
H 2 1 3 2.107402311925 109.48177669 240.57315143
H 3 2 1 2.102682266650 105.06308324 71.77210958
H 4 3 2 2.085028512952 116.14543181 308.27071792
H 5 4 3 2.081256519765 120.14696157 180.64355133
H 6 5 4 2.081226226162 118.80363933 180.00705790
H 7 6 5 2.085055027807 120.06265911 180.44796588
H 8 7 6 2.102714486901 106.86612803 119.18326776
H 9 8 7 2.095327245143 109.36968026 298.10906287
H 9 8 7 2.107553798475 107.78356574 52.92689283
H 10 1 2 2.082822518153 121.58177648 179.96261526
************************************************************
* 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 ... 22
Number of basis functions ... 200
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 622
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 4381
Total number of primitive shell pairs ... 16456
Primitive shell pairs kept ... 11275
la=0 lb=0: 1407 shell pairs
la=1 lb=0: 1623 shell pairs
la=1 lb=1: 494 shell pairs
la=2 lb=0: 502 shell pairs
la=2 lb=1: 304 shell pairs
la=2 lb=2: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 200 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.24
MB left = 4086.76
MB needed = 0.61
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.618010810371 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.174e-04
Time for diagonalization ... 0.006 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.008 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 98066
Total number of batches ... 1541
Average number of points per batch ... 63
Average number of grid points per atom ... 4458
Grids setup in 0.8 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.9 seconds
Maximum memory used throughout the entire STARTUP-calculation: 25.8 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: 12.1 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 -387.4354938126666639 0.00e+00 1.65e-04 1.45e-03 8.72e-05 0.2
*** Restarting incremental Fock matrix formation ***
2 -387.4355000913591311 -6.28e-06 5.65e-05 3.61e-04 9.24e-05 0.7
3 -387.4355006104945005 -5.19e-07 3.11e-05 2.55e-04 3.86e-05 0.5
4 -387.4355004938514639 1.17e-07 2.17e-05 1.99e-04 8.17e-05 0.1
5 -387.4355006735571578 -1.80e-07 1.18e-05 8.07e-05 1.69e-05 0.2
6 -387.4355006499006322 2.37e-08 8.26e-06 5.36e-05 2.41e-05 0.2
7 -387.4355006830575121 -3.32e-08 2.86e-06 2.94e-05 6.36e-06 0.1
8 -387.4355006834258575 -3.68e-10 2.15e-06 2.16e-05 1.81e-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 : -387.43550068774744 Eh -10542.65595 eV
Components:
Nuclear Repulsion : 502.61801081037140 Eh 13676.93140 eV
Electronic Energy : -890.05351149811884 Eh -24219.58735 eV
One Electron Energy: -1518.33995246179370 Eh -41316.13058 eV
Two Electron Energy: 628.28644096367486 Eh 17096.54323 eV
Virial components:
Potential Energy : -770.25920765788942 Eh -20959.81862 eV
Kinetic Energy : 382.82370697014198 Eh 10417.16266 eV
Virial Ratio : 2.01204678193549
DFT components:
N(Alpha) : 35.999966223219 electrons
N(Beta) : 35.999966223219 electrons
N(Total) : 71.999932446439 electrons
E(X) : -55.668590937838 Eh
E(C) : -2.384262380256 Eh
E(XC) : -58.052853318094 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.6835e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.1625e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1499e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 9.6365e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8147e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.8401e-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: 13.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024777793
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -387.460278481158
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000535902 -0.000017265 0.000074642
2 C : -0.000423880 0.000292267 0.000134809
3 C : -0.000097814 0.000241357 -0.000169594
4 C : 0.000166072 0.000550698 -0.000059648
5 C : 0.000435182 0.000366035 0.000049017
6 C : 0.000568726 0.000028797 0.000042282
7 C : 0.000497140 -0.000285729 -0.000077201
8 C : 0.000091031 -0.000236152 -0.000180631
9 C : -0.000107353 -0.000508269 0.000114624
10 C : -0.000402213 -0.000356082 0.000066005
11 H : -0.000132838 0.000003105 0.000005105
12 H : -0.000113911 0.000101592 0.000021909
13 H : -0.000122141 0.000070989 0.000092044
14 H : -0.000046221 0.000100650 -0.000120953
15 H : 0.000019426 0.000155554 -0.000007504
16 H : 0.000079744 0.000087668 0.000025478
17 H : 0.000118472 -0.000010369 0.000023579
18 H : 0.000120411 -0.000099813 -0.000012640
19 H : 0.000033389 -0.000100124 -0.000125790
20 H : -0.000013489 -0.000152810 0.000015270
21 H : -0.000038943 -0.000138997 0.000086571
22 H : -0.000094889 -0.000093101 0.000002626
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 ... 0.0017142573
RMS gradient ... 0.0002110105
MAX gradient ... 0.0005687257
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000020322 -0.000073046 -0.000014041
2 C : 0.000020140 0.000064611 -0.000043811
3 C : 0.000119085 0.000162971 0.000050696
4 C : 0.000033668 -0.000106436 0.000068958
5 C : -0.000020939 -0.000204583 -0.000056498
6 C : -0.000226659 0.000068323 -0.000050560
7 C : 0.000091732 0.000113742 0.000035472
8 C : 0.000053420 -0.000030627 0.000145537
9 C : -0.000171166 -0.000099611 -0.000084404
10 C : 0.000144002 0.000161866 0.000033951
11 H : 0.000022172 -0.000011929 0.000033433
12 H : 0.000003876 -0.000013359 -0.000079351
13 H : -0.000004496 -0.000028529 -0.000002073
14 H : -0.000005890 -0.000082771 -0.000038565
15 H : 0.000014992 -0.000030010 0.000020846
16 H : -0.000038839 0.000033509 0.000000524
17 H : -0.000019185 -0.000025791 -0.000011038
18 H : -0.000028146 0.000014748 0.000011892
19 H : -0.000030132 0.000035316 -0.000036590
20 H : 0.000062310 0.000031609 -0.000020583
21 H : -0.000000200 0.000008812 -0.000005651
22 H : 0.000000578 0.000011187 0.000041856
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002162276 -0.0001125973 -0.0002234405
Norm of the Cartesian gradient ... 0.0005948203
RMS gradient ... 0.0000732173
MAX gradient ... 0.0002266589
-------
TIMINGS
-------
Total SCF gradient time .... 1.361 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.051 sec ( 3.7%)
RI-J Coulomb gradient .... 0.256 sec ( 18.8%)
XC gradient .... 0.999 sec ( 73.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 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 .... 22
Number of internal coordinates .... 119
Current Energy .... -387.460278481 Eh
Current gradient norm .... 0.000594820 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 .... 0.999904774
Lowest eigenvalues of augmented Hessian:
-0.000002312 0.008368322 0.016294995 0.022017815 0.023732031
Length of the computed step .... 0.013801441
The final length of the internal step .... 0.013801441
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0012651760
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0025191345 RMS(Int)= 0.8144060764
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001156
Previously predicted energy change .... -0.000002708
Actually observed energy change .... -0.000003636
Ratio of predicted to observed change .... 1.342954329
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000036365 0.0000050000 YES
RMS gradient 0.0000455169 0.0001000000 YES
MAX gradient 0.0001943147 0.0003000000 YES
RMS step 0.0012651760 0.0020000000 YES
MAX step 0.0038629486 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.07
Max(Dihed) 0.22 Max(Improp) 0.00
---------------------------------------------------------------------
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5029 -0.000019 -0.0000 1.5028
2. B(C 2,C 1) 1.5612 -0.000074 -0.0001 1.5611
3. B(C 3,C 2) 1.5095 -0.000162 0.0002 1.5097
4. B(C 4,C 3) 1.3517 -0.000154 0.0000 1.3517
5. B(C 5,C 4) 1.4641 -0.000180 0.0002 1.4643
6. B(C 6,C 5) 1.3517 -0.000194 0.0000 1.3517
7. B(C 7,C 2) 1.5744 -0.000062 -0.0002 1.5742
8. B(C 7,C 6) 1.5097 -0.000098 -0.0001 1.5096
9. B(C 8,C 7) 1.5614 -0.000063 -0.0000 1.5613
10. B(C 9,C 8) 1.5026 -0.000121 0.0003 1.5029
11. B(C 9,C 0) 1.3487 -0.000074 0.0001 1.3488
12. B(H 10,C 0) 1.1021 -0.000029 0.0000 1.1022
13. B(H 11,C 1) 1.1088 -0.000004 0.0000 1.1089
14. B(H 12,C 1) 1.1152 -0.000001 0.0000 1.1152
15. B(H 13,C 2) 1.1127 0.000019 -0.0000 1.1127
16. B(H 14,C 3) 1.1033 -0.000031 0.0000 1.1034
17. B(H 15,C 4) 1.1014 0.000002 -0.0000 1.1014
18. B(H 16,C 5) 1.1013 -0.000018 0.0000 1.1013
19. B(H 17,C 6) 1.1034 -0.000026 0.0000 1.1034
20. B(H 18,C 7) 1.1127 0.000027 -0.0000 1.1127
21. B(H 19,C 8) 1.1088 -0.000006 0.0000 1.1088
22. B(H 20,C 8) 1.1153 -0.000006 -0.0000 1.1152
23. B(H 21,C 9) 1.1022 -0.000014 -0.0000 1.1021
24. A(C 9,C 0,H 10) 121.60 0.000007 0.02 121.62
25. A(C 1,C 0,H 10) 120.21 0.000022 0.00 120.22
26. A(C 1,C 0,C 9) 118.19 -0.000029 -0.03 118.16
27. A(C 2,C 1,H 12) 107.81 -0.000007 0.00 107.81
28. A(C 2,C 1,H 11) 109.43 -0.000015 0.02 109.45
29. A(H 11,C 1,H 12) 106.07 0.000036 -0.03 106.04
30. A(C 0,C 1,H 12) 109.48 -0.000039 0.02 109.50
31. A(C 0,C 1,H 11) 111.96 0.000016 0.02 111.98
32. A(C 0,C 1,C 2) 111.84 0.000009 -0.04 111.81
33. A(C 7,C 2,H 13) 107.05 -0.000074 0.02 107.07
34. A(C 3,C 2,H 13) 106.87 0.000077 -0.03 106.84
35. A(C 1,C 2,H 13) 105.06 0.000013 0.02 105.08
36. A(C 1,C 2,C 3) 109.51 -0.000015 0.02 109.53
37. A(C 1,C 2,C 7) 112.48 0.000008 -0.03 112.45
38. A(C 3,C 2,C 7) 115.18 -0.000004 0.00 115.18
39. A(C 4,C 3,H 14) 120.06 -0.000001 0.01 120.06
40. A(C 2,C 3,H 14) 116.15 0.000016 -0.00 116.14
41. A(C 2,C 3,C 4) 123.79 -0.000016 -0.00 123.79
42. A(C 5,C 4,H 15) 118.82 0.000045 -0.03 118.79
43. A(C 3,C 4,H 15) 120.15 -0.000065 0.03 120.18
44. A(C 3,C 4,C 5) 121.04 0.000020 -0.00 121.03
45. A(C 6,C 5,H 16) 120.14 -0.000051 0.01 120.15
46. A(C 4,C 5,H 16) 118.80 0.000006 -0.00 118.80
47. A(C 4,C 5,C 6) 121.06 0.000045 -0.01 121.05
48. A(C 5,C 6,H 17) 120.06 0.000032 -0.00 120.06
49. A(C 7,C 6,H 17) 116.15 -0.000001 -0.01 116.14
50. A(C 5,C 6,C 7) 123.78 -0.000032 0.01 123.79
51. A(C 6,C 7,C 8) 109.51 -0.000002 0.00 109.51
52. A(C 2,C 7,C 8) 112.52 0.000018 -0.04 112.48
53. A(C 2,C 7,C 6) 115.16 -0.000013 0.00 115.16
54. A(C 8,C 7,H 18) 105.08 0.000017 0.01 105.08
55. A(C 6,C 7,H 18) 106.87 0.000026 0.01 106.87
56. A(C 2,C 7,H 18) 107.03 -0.000044 0.02 107.05
57. A(C 7,C 8,C 9) 111.90 -0.000010 -0.01 111.88
58. A(H 19,C 8,H 20) 106.01 0.000003 0.01 106.01
59. A(C 9,C 8,H 20) 109.50 -0.000005 0.02 109.53
60. A(C 7,C 8,H 20) 107.78 -0.000024 0.00 107.79
61. A(C 9,C 8,H 19) 112.02 0.000065 -0.04 111.98
62. A(C 7,C 8,H 19) 109.37 -0.000033 0.03 109.40
63. A(C 0,C 9,C 8) 118.23 0.000068 -0.07 118.16
64. A(C 8,C 9,H 21) 120.19 -0.000033 0.04 120.22
65. A(C 0,C 9,H 21) 121.58 -0.000035 0.03 121.62
66. D(C 2,C 1,C 0,H 10) -133.09 -0.000032 0.21 -132.88
67. D(H 11,C 1,C 0,H 10) -9.85 -0.000032 0.22 -9.63
68. D(H 12,C 1,C 0,C 9) -72.49 -0.000006 0.13 -72.36
69. D(C 2,C 1,C 0,C 9) 46.93 -0.000035 0.12 47.05
70. D(H 11,C 1,C 0,C 9) 170.17 -0.000036 0.14 170.31
71. D(C 3,C 2,C 1,H 11) 61.59 0.000034 -0.18 61.40
72. D(C 7,C 2,C 1,C 0) -44.33 0.000039 -0.17 -44.50
73. D(C 7,C 2,C 1,H 11) -168.98 0.000023 -0.19 -169.17
74. D(C 3,C 2,C 1,H 12) -53.35 0.000002 -0.17 -53.52
75. D(C 3,C 2,C 1,C 0) -173.76 0.000050 -0.17 -173.92
76. D(C 7,C 2,C 1,H 12) 76.08 -0.000009 -0.17 75.91
77. D(C 4,C 3,C 2,H 13) -119.56 0.000056 -0.11 -119.68
78. D(C 4,C 3,C 2,C 7) -0.81 0.000014 -0.11 -0.92
79. D(H 14,C 3,C 2,C 1) -51.73 0.000017 -0.13 -51.86
80. D(C 4,C 3,C 2,C 1) 127.13 0.000008 -0.13 127.00
81. D(H 14,C 3,C 2,C 7) -179.67 0.000022 -0.11 -179.79
82. D(H 15,C 4,C 3,H 14) -0.54 -0.000005 0.02 -0.52
83. D(C 5,C 4,C 3,H 14) 179.50 -0.000004 0.04 179.54
84. D(C 5,C 4,C 3,C 2) 0.68 0.000005 0.04 0.72
85. D(H 15,C 4,C 3,C 2) -179.36 0.000004 0.01 -179.35
86. D(H 16,C 5,C 4,H 15) 0.04 -0.000006 0.04 0.08
87. D(H 16,C 5,C 4,C 3) -179.99 -0.000006 0.01 -179.98
88. D(C 6,C 5,C 4,H 15) -179.87 -0.000010 0.06 -179.81
89. D(C 6,C 5,C 4,C 3) 0.09 -0.000011 0.04 0.13
90. D(H 17,C 6,C 5,H 16) 0.53 0.000007 -0.02 0.52
91. D(C 7,C 6,C 5,C 4) -0.67 -0.000003 -0.03 -0.71
92. D(C 7,C 6,C 5,H 16) 179.41 -0.000008 -0.01 179.41
93. D(H 17,C 6,C 5,C 4) -179.55 0.000012 -0.05 -179.60
94. D(C 6,C 7,C 2,H 13) 118.90 0.000017 0.08 118.98
95. D(C 6,C 7,C 2,C 3) 0.24 -0.000025 0.10 0.34
96. D(C 6,C 7,C 2,C 1) -126.20 -0.000008 0.10 -126.10
97. D(C 8,C 7,C 6,H 17) 51.42 -0.000006 0.02 51.44
98. D(C 8,C 7,C 6,C 5) -127.50 0.000008 0.01 -127.49
99. D(C 2,C 7,C 6,H 17) 179.39 0.000006 -0.03 179.36
100. D(C 2,C 7,C 6,C 5) 0.47 0.000021 -0.04 0.43
101. D(C 8,C 7,C 2,H 13) -114.66 0.000019 0.05 -114.61
102. D(C 8,C 7,C 2,C 3) 126.69 -0.000022 0.07 126.76
103. D(H 18,C 7,C 6,C 5) 119.18 -0.000025 -0.00 119.18
104. D(C 8,C 7,C 2,C 1) 0.25 -0.000006 0.07 0.31
105. D(H 19,C 8,C 7,H 18) 52.58 0.000043 0.03 52.61
106. D(H 19,C 8,C 7,C 6) -61.89 0.000005 0.02 -61.87
107. D(H 19,C 8,C 7,C 2) 168.68 0.000010 0.04 168.73
108. D(C 9,C 8,C 7,H 18) -72.15 -0.000010 0.07 -72.08
109. D(C 9,C 8,C 7,C 6) 173.38 -0.000048 0.06 173.44
110. D(C 9,C 8,C 7,C 2) 43.95 -0.000044 0.09 44.04
111. D(H 21,C 9,C 8,H 19) 9.97 0.000040 -0.18 9.79
112. D(H 21,C 9,C 8,C 7) 133.21 0.000038 -0.18 133.03
113. D(C 0,C 9,C 8,H 20) 72.58 0.000006 -0.13 72.45
114. D(C 0,C 9,C 8,H 19) -170.11 0.000046 -0.13 -170.24
115. D(C 0,C 9,C 8,C 7) -46.86 0.000045 -0.14 -47.00
116. D(H 21,C 9,C 0,H 10) -0.02 0.000003 -0.01 -0.03
117. D(H 21,C 9,C 0,C 1) 179.96 0.000007 0.07 180.04
118. D(C 8,C 9,C 0,H 10) -179.94 -0.000004 -0.06 -180.00
119. D(C 8,C 9,C 0,C 1) 0.04 -0.000000 0.02 0.06
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.939 %)
Internal coordinates : 0.000 s ( 1.084 %)
B/P matrices and projection : 0.002 s (39.210 %)
Hessian update/contruction : 0.000 s (11.416 %)
Making the step : 0.001 s (27.071 %)
Converting the step to Cartesian: 0.000 s ( 4.817 %)
Storing new data : 0.000 s ( 1.180 %)
Checking convergence : 0.000 s ( 1.469 %)
Final printing : 0.001 s (12.765 %)
Total time : 0.004 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 7 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.449462 -0.245890 0.168706
C -1.488406 0.889737 0.381353
C -0.232767 0.766684 -0.538035
C 0.762823 1.843459 -0.179561
C 2.059479 1.600374 0.115023
C 2.597026 0.238558 0.088859
C 1.812931 -0.814414 -0.233108
C 0.346520 -0.696656 -0.571932
C -0.474623 -1.684481 0.315587
C -1.955313 -1.500457 0.135971
H -3.525952 -0.045412 0.043225
H -1.968950 1.875952 0.220062
H -1.137631 0.887283 1.439949
H -0.600671 0.996076 -1.562768
H 0.372707 2.875073 -0.147562
H 2.732379 2.431219 0.379359
H 3.658987 0.082470 0.335503
H 2.233357 -1.834538 -0.241286
H 0.224236 -1.072003 -1.612240
H -0.156501 -2.724600 0.100073
H -0.201658 -1.493551 1.379913
H -2.608511 -2.374881 -0.017091
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.628813 -0.464665 0.318808
1 C 6.0000 0 12.011 -2.812680 1.681359 0.720653
2 C 6.0000 0 12.011 -0.439866 1.448822 -1.016740
3 C 6.0000 0 12.011 1.441527 3.483633 -0.339321
4 C 6.0000 0 12.011 3.891851 3.024268 0.217362
5 C 6.0000 0 12.011 4.907668 0.450810 0.167920
6 C 6.0000 0 12.011 3.425943 -1.539019 -0.440510
7 C 6.0000 0 12.011 0.654828 -1.316489 -1.080796
8 C 6.0000 0 12.011 -0.896908 -3.183208 0.596373
9 C 6.0000 0 12.011 -3.695006 -2.835454 0.256947
10 H 1.0000 0 1.008 -6.663084 -0.085816 0.081684
11 H 1.0000 0 1.008 -3.720776 3.545035 0.415857
12 H 1.0000 0 1.008 -2.149812 1.676722 2.721110
13 H 1.0000 0 1.008 -1.135103 1.882312 -2.953204
14 H 1.0000 0 1.008 0.704314 5.433100 -0.278851
15 H 1.0000 0 1.008 5.163449 4.594338 0.716885
16 H 1.0000 0 1.008 6.914483 0.155845 0.634009
17 H 1.0000 0 1.008 4.220434 -3.466775 -0.455964
18 H 1.0000 0 1.008 0.423744 -2.025793 -3.046692
19 H 1.0000 0 1.008 -0.295743 -5.148748 0.189111
20 H 1.0000 0 1.008 -0.381079 -2.822403 2.607658
21 H 1.0000 0 1.008 -4.929372 -4.487875 -0.032298
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502829791691 0.00000000 0.00000000
C 2 1 0 1.561104227072 111.80618319 0.00000000
C 3 2 1 1.509685283132 109.53394182 186.07633595
C 4 3 2 1.351734102218 123.78519116 127.00471170
C 5 4 3 1.464302480098 121.03053688 0.71660682
C 6 5 4 1.351746049976 121.04866373 0.12997344
C 7 6 5 1.509645836611 123.78957490 359.29469464
C 8 7 6 1.561334741657 109.50755613 232.50838259
C 1 2 3 1.348774978588 118.16553267 47.05609123
H 1 2 3 1.102164677196 120.21587423 227.12052724
H 2 1 3 1.108853867895 111.98491119 123.25263832
H 2 1 3 1.115201387043 109.49961596 240.58225708
H 3 2 1 1.112677546654 105.08117540 71.62321568
H 4 3 2 1.103377487590 116.14064591 308.13721857
H 5 4 3 1.101350748418 120.18042475 180.65438995
H 6 5 4 1.101343699944 118.80166314 180.01851811
H 7 6 5 1.103394577473 120.06156071 180.40206119
H 8 7 6 1.112689940875 106.87466077 119.18191504
H 9 8 7 1.108826320247 109.39664540 298.12602616
H 9 8 7 1.115237527819 107.78501918 52.96572495
H 10 1 2 1.102140337581 121.61494917 180.03655815
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839936732193 0.00000000 0.00000000
C 2 1 0 2.950059455672 111.80618319 0.00000000
C 3 2 1 2.852891733532 109.53394182 186.07633595
C 4 3 2 2.554407259074 123.78519116 127.00471170
C 5 4 3 2.767130664606 121.03053688 0.71660682
C 6 5 4 2.554429837064 121.04866373 0.12997344
C 7 6 5 2.852817190410 123.78957490 359.29469464
C 8 7 6 2.950495065109 109.50755613 232.50838259
C 1 2 3 2.548815325817 118.16553267 47.05609123
H 1 2 3 2.082789394383 120.21587423 227.12052724
H 2 1 3 2.095430132862 111.98491119 123.25263832
H 2 1 3 2.107425205681 109.49961596 240.58225708
H 3 2 1 2.102655838539 105.08117540 71.62321568
H 4 3 2 2.085081273879 116.14064591 308.13721857
H 5 4 3 2.081251291900 120.18042475 180.65438995
H 6 5 4 2.081237972214 118.80166314 180.01851811
H 7 6 5 2.085113569079 120.06156071 180.40206119
H 8 7 6 2.102679260224 106.87466077 119.18191504
H 9 8 7 2.095378075351 109.39664540 298.12602616
H 9 8 7 2.107493501850 107.78501918 52.96572495
H 10 1 2 2.082743399177 121.61494917 180.03655815
---------------------
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
---------------------------------
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
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 22
Number of basis functions ... 200
Number of shells ... 96
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 622
# of shells in Aux-J ... 210
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 96
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 4656
Shell pairs after pre-screening ... 4381
Total number of primitive shell pairs ... 16456
Primitive shell pairs kept ... 11276
la=0 lb=0: 1407 shell pairs
la=1 lb=0: 1623 shell pairs
la=1 lb=1: 494 shell pairs
la=2 lb=0: 502 shell pairs
la=2 lb=1: 304 shell pairs
la=2 lb=2: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 200 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.24
MB left = 4086.76
MB needed = 0.61
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.636842455042 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.174e-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 ... 98067
Total number of batches ... 1541
Average number of points per batch ... 63
Average number of grid points per atom ... 4458
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: 25.8 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 .... 622
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 72
Basis Dimension Dim .... 200
Nuclear Repulsion ENuc .... 502.6368424550 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: 12.1 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 ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -387.4354934575709422 0.00e+00 1.24e-04 8.04e-04 8.68e-05 0.2
*** Restarting incremental Fock matrix formation ***
2 -387.4354990621783372 -5.60e-06 5.09e-05 3.07e-04 8.73e-05 0.2
3 -387.4354995919849216 -5.30e-07 1.97e-05 1.64e-04 3.76e-05 0.2
4 -387.4354994947332216 9.73e-08 1.42e-05 1.25e-04 8.99e-05 0.2
5 -387.4354996163842770 -1.22e-07 4.43e-06 3.90e-05 4.71e-06 0.2
6 -387.4354996163071974 7.71e-11 2.70e-06 2.48e-05 7.62e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -387.43549961637700 Eh -10542.65592 eV
Components:
Nuclear Repulsion : 502.63684245504214 Eh 13677.44383 eV
Electronic Energy : -890.07234207141914 Eh -24220.09975 eV
One Electron Energy: -1518.37766666461357 Eh -41317.15683 eV
Two Electron Energy: 628.30532459319443 Eh 17097.05708 eV
Virial components:
Potential Energy : -770.25837677883942 Eh -20959.79601 eV
Kinetic Energy : 382.82287716246242 Eh 10417.14008 eV
Virial Ratio : 2.01204897285163
DFT components:
N(Alpha) : 35.999968259858 electrons
N(Beta) : 35.999968259858 electrons
N(Total) : 71.999936519716 electrons
E(X) : -55.668391537348 Eh
E(C) : -2.384262669477 Eh
E(XC) : -58.052654206825 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.7080e-11 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.4805e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6961e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.5520e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.6211e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.8450e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.909255 -269.6445
1 2.0000 -9.909106 -269.6405
2 2.0000 -9.900566 -269.4081
3 2.0000 -9.900472 -269.4055
4 2.0000 -9.895319 -269.2653
5 2.0000 -9.895258 -269.2636
6 2.0000 -9.893299 -269.2103
7 2.0000 -9.893275 -269.2097
8 2.0000 -9.892065 -269.1768
9 2.0000 -9.891645 -269.1654
10 2.0000 -0.768774 -20.9194
11 2.0000 -0.721167 -19.6240
12 2.0000 -0.685628 -18.6569
13 2.0000 -0.654822 -17.8186
14 2.0000 -0.630908 -17.1679
15 2.0000 -0.557057 -15.1583
16 2.0000 -0.535312 -14.5666
17 2.0000 -0.523443 -14.2436
18 2.0000 -0.452903 -12.3241
19 2.0000 -0.449449 -12.2301
20 2.0000 -0.437023 -11.8920
21 2.0000 -0.411839 -11.2067
22 2.0000 -0.406152 -11.0520
23 2.0000 -0.370133 -10.0718
24 2.0000 -0.367830 -10.0092
25 2.0000 -0.365004 -9.9323
26 2.0000 -0.339303 -9.2329
27 2.0000 -0.331699 -9.0260
28 2.0000 -0.324352 -8.8261
29 2.0000 -0.304573 -8.2879
30 2.0000 -0.300940 -8.1890
31 2.0000 -0.276353 -7.5199
32 2.0000 -0.268791 -7.3142
33 2.0000 -0.265514 -7.2250
34 2.0000 -0.212832 -5.7914
35 2.0000 -0.182168 -4.9570
36 0.0000 -0.061146 -1.6639
37 0.0000 -0.021217 -0.5774
38 0.0000 0.028449 0.7741
39 0.0000 0.051519 1.4019
40 0.0000 0.057465 1.5637
41 0.0000 0.062587 1.7031
42 0.0000 0.063818 1.7366
43 0.0000 0.068289 1.8582
44 0.0000 0.100012 2.7215
45 0.0000 0.105235 2.8636
46 0.0000 0.113633 3.0921
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.079426
1 C : 0.076940
2 C : -0.014603
3 C : -0.028453
4 C : -0.002922
5 C : -0.002854
6 C : -0.028744
7 C : -0.013620
8 C : 0.075907
9 C : -0.079069
10 H : 0.000494
11 H : 0.013972
12 H : 0.028637
13 H : 0.020186
14 H : -0.005429
15 H : -0.009615
16 H : -0.009611
17 H : -0.005485
18 H : 0.020383
19 H : 0.014213
20 H : 0.028618
21 H : 0.000483
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.194085 s : 3.194085
pz : 1.005510 p : 2.854048
px : 0.865788
py : 0.982750
dz2 : 0.002274 d : 0.031293
dxz : 0.002144
dyz : 0.006245
dx2y2 : 0.011130
dxy : 0.009499
1 C s : 2.959033 s : 2.959033
pz : 1.013511 p : 2.931884
px : 0.940130
py : 0.978243
dz2 : 0.008737 d : 0.032143
dxz : 0.006224
dyz : 0.003089
dx2y2 : 0.006271
dxy : 0.007823
2 C s : 3.001634 s : 3.001634
pz : 1.012429 p : 2.974692
px : 0.970870
py : 0.991393
dz2 : 0.008335 d : 0.038276
dxz : 0.007419
dyz : 0.005448
dx2y2 : 0.007956
dxy : 0.009118
3 C s : 3.200245 s : 3.200245
pz : 0.990626 p : 2.797008
px : 0.944563
py : 0.861820
dz2 : 0.003061 d : 0.031200
dxz : 0.006865
dyz : 0.001923
dx2y2 : 0.009422
dxy : 0.009929
4 C s : 3.164029 s : 3.164029
pz : 1.001288 p : 2.807125
px : 0.928452
py : 0.877385
dz2 : 0.002407 d : 0.031769
dxz : 0.005066
dyz : 0.004165
dx2y2 : 0.008670
dxy : 0.011462
5 C s : 3.163939 s : 3.163939
pz : 1.002274 p : 2.807145
px : 0.847585
py : 0.957285
dz2 : 0.002502 d : 0.031771
dxz : 0.002604
dyz : 0.006566
dx2y2 : 0.011434
dxy : 0.008665
6 C s : 3.200591 s : 3.200591
pz : 0.990280 p : 2.796959
px : 0.946234
py : 0.860445
dz2 : 0.003147 d : 0.031195
dxz : 0.005356
dyz : 0.003368
dx2y2 : 0.010171
dxy : 0.009153
7 C s : 3.001757 s : 3.001757
pz : 1.015040 p : 2.973598
px : 0.953792
py : 1.004766
dz2 : 0.008646 d : 0.038265
dxz : 0.005686
dyz : 0.006678
dx2y2 : 0.009228
dxy : 0.008027
8 C s : 2.959309 s : 2.959309
pz : 1.011494 p : 2.932648
px : 0.956201
py : 0.964953
dz2 : 0.008678 d : 0.032136
dxz : 0.006242
dyz : 0.003043
dx2y2 : 0.008039
dxy : 0.006134
9 C s : 3.193835 s : 3.193835
pz : 1.005987 p : 2.853945
px : 0.930497
py : 0.917462
dz2 : 0.002199 d : 0.031289
dxz : 0.004106
dyz : 0.004369
dx2y2 : 0.009342
dxy : 0.011273
10 H s : 0.977185 s : 0.977185
pz : 0.005234 p : 0.022321
px : 0.013208
py : 0.003879
11 H s : 0.964415 s : 0.964415
pz : 0.004890 p : 0.021614
px : 0.005696
py : 0.011028
12 H s : 0.949064 s : 0.949064
pz : 0.012182 p : 0.022299
px : 0.005255
py : 0.004863
13 H s : 0.958559 s : 0.958559
pz : 0.011626 p : 0.021255
px : 0.005365
py : 0.004263
14 H s : 0.982993 s : 0.982993
pz : 0.005063 p : 0.022436
px : 0.004968
py : 0.012405
15 H s : 0.987256 s : 0.987256
pz : 0.005498 p : 0.022358
px : 0.007524
py : 0.009336
16 H s : 0.987252 s : 0.987252
pz : 0.005423 p : 0.022359
px : 0.013171
py : 0.003766
17 H s : 0.983047 s : 0.983047
pz : 0.005055 p : 0.022438
px : 0.005175
py : 0.012208
18 H s : 0.958357 s : 0.958357
pz : 0.011841 p : 0.021260
px : 0.004451
py : 0.004968
19 H s : 0.964174 s : 0.964174
pz : 0.005050 p : 0.021614
px : 0.004675
py : 0.011888
20 H s : 0.949079 s : 0.949079
pz : 0.012264 p : 0.022303
px : 0.004881
py : 0.005158
21 H s : 0.977193 s : 0.977193
pz : 0.005298 p : 0.022324
px : 0.006897
py : 0.010129
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.048145
1 C : -0.039998
2 C : -0.028387
3 C : -0.019450
4 C : -0.055260
5 C : -0.055254
6 C : -0.019488
7 C : -0.028354
8 C : -0.040071
9 C : -0.048190
10 H : 0.026054
11 H : 0.030328
12 H : 0.038763
13 H : 0.039343
14 H : 0.026990
15 H : 0.029797
16 H : 0.029794
17 H : 0.026979
18 H : 0.039372
19 H : 0.030370
20 H : 0.038751
21 H : 0.026054
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.882378 s : 2.882378
pz : 0.984863 p : 3.081758
px : 1.028673
py : 1.068221
dz2 : 0.005804 d : 0.084009
dxz : 0.003647
dyz : 0.013368
dx2y2 : 0.031278
dxy : 0.029911
1 C s : 2.849173 s : 2.849173
pz : 1.046308 p : 3.106738
px : 1.022361
py : 1.038069
dz2 : 0.022494 d : 0.084086
dxz : 0.017657
dyz : 0.006275
dx2y2 : 0.015398
dxy : 0.022262
2 C s : 2.852775 s : 2.852775
pz : 1.046571 p : 3.079820
px : 1.010736
py : 1.022513
dz2 : 0.020996 d : 0.095792
dxz : 0.020156
dyz : 0.010718
dx2y2 : 0.019687
dxy : 0.024235
3 C s : 2.882827 s : 2.882827
pz : 0.969566 p : 3.052720
px : 1.060822
py : 1.022332
dz2 : 0.007191 d : 0.083902
dxz : 0.014697
dyz : 0.004209
dx2y2 : 0.027492
dxy : 0.030313
4 C s : 2.872720 s : 2.872720
pz : 0.997215 p : 3.095594
px : 1.069732
py : 1.028647
dz2 : 0.006009 d : 0.086946
dxz : 0.011866
dyz : 0.008961
dx2y2 : 0.026574
dxy : 0.033537
5 C s : 2.872712 s : 2.872712
pz : 0.997748 p : 3.095596
px : 1.038597
py : 1.059252
dz2 : 0.006188 d : 0.086945
dxz : 0.005825
dyz : 0.014968
dx2y2 : 0.033558
dxy : 0.026407
6 C s : 2.882841 s : 2.882841
pz : 0.970233 p : 3.052744
px : 1.028332
py : 1.054179
dz2 : 0.007334 d : 0.083904
dxz : 0.011361
dyz : 0.007485
dx2y2 : 0.030877
dxy : 0.026846
7 C s : 2.852790 s : 2.852790
pz : 1.047252 p : 3.079802
px : 1.019944
py : 1.012606
dz2 : 0.021968 d : 0.095761
dxz : 0.013337
dyz : 0.016022
dx2y2 : 0.024681
dxy : 0.019754
8 C s : 2.849189 s : 2.849189
pz : 1.047790 p : 3.106815
px : 1.022619
py : 1.036406
dz2 : 0.022408 d : 0.084067
dxz : 0.015242
dyz : 0.008525
dx2y2 : 0.022788
dxy : 0.015104
9 C s : 2.882344 s : 2.882344
pz : 0.985198 p : 3.081841
px : 1.024906
py : 1.071738
dz2 : 0.005609 d : 0.084005
dxz : 0.007936
dyz : 0.009244
dx2y2 : 0.029523
dxy : 0.031693
10 H s : 0.906505 s : 0.906505
pz : 0.015415 p : 0.067441
px : 0.040062
py : 0.011965
11 H s : 0.904938 s : 0.904938
pz : 0.013246 p : 0.064734
px : 0.017685
py : 0.033803
12 H s : 0.895799 s : 0.895799
pz : 0.037843 p : 0.065438
px : 0.015258
py : 0.012337
13 H s : 0.894132 s : 0.894132
pz : 0.036340 p : 0.066525
px : 0.016313
py : 0.013872
14 H s : 0.905420 s : 0.905420
pz : 0.014891 p : 0.067590
px : 0.014504
py : 0.038195
15 H s : 0.903910 s : 0.903910
pz : 0.015931 p : 0.066294
px : 0.021777
py : 0.028585
16 H s : 0.903910 s : 0.903910
pz : 0.015700 p : 0.066296
px : 0.038829
py : 0.011767
17 H s : 0.905431 s : 0.905431
pz : 0.014835 p : 0.067590
px : 0.016539
py : 0.036215
18 H s : 0.894101 s : 0.894101
pz : 0.037013 p : 0.066527
px : 0.013655
py : 0.015860
19 H s : 0.904885 s : 0.904885
pz : 0.013674 p : 0.064745
px : 0.014401
py : 0.036670
20 H s : 0.895811 s : 0.895811
pz : 0.038092 p : 0.065438
px : 0.014214
py : 0.013132
21 H s : 0.906503 s : 0.906503
pz : 0.015605 p : 0.067443
px : 0.022760
py : 0.029077
*****************************
* 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 6.0794 6.0000 -0.0794 3.9786 3.9786 0.0000
1 C 5.9231 6.0000 0.0769 4.0005 4.0005 0.0000
2 C 6.0146 6.0000 -0.0146 4.0017 4.0017 0.0000
3 C 6.0285 6.0000 -0.0285 3.9166 3.9166 -0.0000
4 C 6.0029 6.0000 -0.0029 3.8724 3.8724 -0.0000
5 C 6.0029 6.0000 -0.0029 3.8721 3.8721 -0.0000
6 C 6.0287 6.0000 -0.0287 3.9164 3.9164 -0.0000
7 C 6.0136 6.0000 -0.0136 3.9997 3.9997 0.0000
8 C 5.9241 6.0000 0.0759 4.0013 4.0013 0.0000
9 C 6.0791 6.0000 -0.0791 3.9784 3.9784 0.0000
10 H 0.9995 1.0000 0.0005 0.9812 0.9812 0.0000
11 H 0.9860 1.0000 0.0140 0.9794 0.9794 0.0000
12 H 0.9714 1.0000 0.0286 0.9826 0.9826 0.0000
13 H 0.9798 1.0000 0.0202 0.9690 0.9690 0.0000
14 H 1.0054 1.0000 -0.0054 0.9849 0.9849 0.0000
15 H 1.0096 1.0000 -0.0096 0.9772 0.9772 -0.0000
16 H 1.0096 1.0000 -0.0096 0.9772 0.9772 -0.0000
17 H 1.0055 1.0000 -0.0055 0.9849 0.9849 0.0000
18 H 0.9796 1.0000 0.0204 0.9689 0.9689 -0.0000
19 H 0.9858 1.0000 0.0142 0.9792 0.9792 0.0000
20 H 0.9714 1.0000 0.0286 0.9828 0.9828 0.0000
21 H 0.9995 1.0000 0.0005 0.9812 0.9812 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0688 B( 0-C , 9-C ) : 1.8722 B( 0-C , 10-H ) : 0.9729
B( 1-C , 2-C ) : 1.0643 B( 1-C , 11-H ) : 0.9266 B( 1-C , 12-H ) : 0.8918
B( 2-C , 3-C ) : 1.0067 B( 2-C , 7-C ) : 0.9906 B( 2-C , 13-H ) : 0.8767
B( 3-C , 4-C ) : 1.7955 B( 3-C , 6-C ) : 0.1157 B( 3-C , 14-H ) : 0.9616
B( 4-C , 5-C ) : 1.0580 B( 4-C , 15-H ) : 0.9688 B( 5-C , 6-C ) : 1.7954
B( 5-C , 16-H ) : 0.9687 B( 6-C , 7-C ) : 1.0063 B( 6-C , 17-H ) : 0.9617
B( 7-C , 8-C ) : 1.0639 B( 7-C , 18-H ) : 0.8766 B( 8-C , 9-C ) : 1.0691
B( 8-C , 19-H ) : 0.9266 B( 8-C , 20-H ) : 0.8920 B( 9-C , 21-H ) : 0.9729
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.939 sec
Sum of individual times .... 1.709 sec ( 88.1%)
SCF preparation .... 0.449 sec ( 23.2%)
Fock matrix formation .... 1.047 sec ( 54.0%)
Startup .... 0.002 sec ( 0.2% of F)
Split-RI-J .... 0.429 sec ( 41.0% of F)
XC integration .... 0.734 sec ( 70.1% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.196 sec ( 26.7% of XC)
Density eval. .... 0.120 sec ( 16.3% of XC)
XC-Functional eval. .... 0.030 sec ( 4.1% of XC)
XC-Potential eval. .... 0.141 sec ( 19.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.032 sec ( 1.7%)
Total Energy calculation .... 0.037 sec ( 1.9%)
Population analysis .... 0.041 sec ( 2.1%)
Orbital Transformation .... 0.009 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.012 sec ( 0.6%)
SOSCF solution .... 0.081 sec ( 4.2%)
Finished LeanSCF after 2.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.024780401
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -387.460280017294
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 22
Number of basis functions ... 200
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 ... 0.153847 0.062424 -0.049878
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 : -387.4354996163770011 Eh
Basis : AO
X Y Z
Electronic contribution: 1.731437502 0.704258878 -0.633771229
Nuclear contribution : -1.834282221 -0.744270032 0.594679148
-----------------------------------------
Total Dipole Moment : -0.102844718 -0.040011154 -0.039092081
-----------------------------------------
Magnitude (a.u.) : 0.117073137
Magnitude (Debye) : 0.297576265
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.087891 0.038970 0.028909
Rotational constants in MHz : 2634.894487 1168.296665 866.674134
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.108336 0.000140 -0.044377
x,y,z [Debye]: -0.275369 0.000355 -0.112798
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 10.3 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 ... 63.135 sec (= 1.052 min)
Startup calculation ... 10.076 sec (= 0.168 min) 16.0 %
SCF iterations ... 38.803 sec (= 0.647 min) 61.5 %
Property calculations ... 0.575 sec (= 0.010 min) 0.9 %
SCF Gradient evaluation ... 13.642 sec (= 0.227 min) 21.6 %
Geometry relaxation ... 0.039 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 8 seconds 306 msec
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