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*****************
* O R C A *
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,#####'' ,,,,##########,,,, '''####''' '####
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' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
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,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 11:52:34 2026
* Host name: algochem-pc1
* Process ID: 28930
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,6}
***********************************
***************************************
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 .... 60
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 .... 97
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.3259 0.790660
2. B(C 2,C 1) 1.4858 0.439474
3. B(C 3,C 2) 1.4756 0.456147
4. B(C 4,C 3) 1.3307 0.776830
5. B(C 5,C 4) 1.4743 0.458477
6. B(C 6,C 5) 1.5350 0.366747
7. B(C 7,C 2) 1.5130 0.397668
8. B(C 7,C 6) 1.5145 0.395524
9. B(H 8,C 0) 1.0777 0.376694
10. B(H 9,C 0) 1.0782 0.376030
11. B(H 10,C 1) 1.1039 0.342131
12. B(H 11,C 2) 1.1178 0.325150
13. B(H 12,C 3) 1.1058 0.339770
14. B(H 13,C 4) 1.1025 0.343958
15. B(H 14,C 5) 1.1298 0.311111
16. B(H 15,C 5) 1.0957 0.352693
17. B(H 16,C 6) 1.1070 0.338260
18. B(H 17,C 6) 1.1149 0.328680
19. B(H 18,C 7) 1.1010 0.345851
20. B(H 19,C 7) 1.1215 0.320716
21. A(C 1,C 0,H 8) 119.0630 0.370698
22. A(H 8,C 0,H 9) 123.2379 0.294916
23. A(C 1,C 0,H 9) 117.6992 0.370585
24. A(C 0,C 1,H 10) 120.8403 0.364628
25. A(C 0,C 1,C 2) 123.7815 0.426268
26. A(C 2,C 1,H 10) 115.3781 0.330321
27. A(C 3,C 2,C 7) 109.7983 0.380126
28. A(C 1,C 2,C 3) 111.2534 0.386788
29. A(C 7,C 2,H 11) 105.4476 0.322219
30. A(C 1,C 2,C 7) 107.0263 0.377682
31. A(C 1,C 2,H 11) 110.0879 0.327556
32. A(C 3,C 2,H 11) 112.9042 0.329575
33. A(C 2,C 3,C 4) 124.2042 0.427767
34. A(C 4,C 3,H 12) 119.8113 0.363099
35. A(C 2,C 3,H 12) 115.9844 0.331982
36. A(C 5,C 4,H 13) 122.7017 0.332938
37. A(C 3,C 4,H 13) 115.3716 0.363860
38. A(C 3,C 4,C 5) 121.9268 0.428158
39. A(H 14,C 5,H 15) 111.7111 0.283352
40. A(C 6,C 5,H 15) 111.9792 0.322239
41. A(C 4,C 5,H 15) 112.9614 0.334326
42. A(C 6,C 5,H 14) 103.9034 0.315709
43. A(C 4,C 5,H 14) 108.5327 0.327459
44. A(C 4,C 5,C 6) 107.2516 0.375170
45. A(C 7,C 6,H 17) 108.3179 0.322504
46. A(C 5,C 6,H 17) 109.6766 0.318546
47. A(C 7,C 6,H 16) 111.0604 0.324027
48. A(C 5,C 6,H 16) 110.5381 0.320043
49. A(C 5,C 6,C 7) 103.6828 0.365762
50. A(H 16,C 6,H 17) 113.1253 0.283931
51. A(H 18,C 7,H 19) 110.3271 0.283828
52. A(C 2,C 7,C 6) 107.2233 0.370879
53. A(C 6,C 7,H 19) 108.5539 0.321211
54. A(C 2,C 7,H 19) 105.7374 0.321496
55. A(C 6,C 7,H 18) 112.4512 0.325211
56. A(C 2,C 7,H 18) 112.2435 0.325500
57. D(C 2,C 1,C 0,H 8) 179.9999 0.045061
58. D(C 2,C 1,C 0,H 9) -0.0037 0.045061
59. D(H 10,C 1,C 0,H 9) 179.9917 0.045061
60. D(H 10,C 1,C 0,H 8) -0.0047 0.045061
61. D(C 3,C 2,C 1,H 10) 59.9462 0.014252
62. D(C 7,C 2,C 1,C 0) 119.9951 0.014252
63. D(H 11,C 2,C 1,C 0) 5.8781 0.014252
64. D(C 3,C 2,C 1,C 0) -120.0581 0.014252
65. D(C 7,C 2,C 1,H 10) -60.0005 0.014252
66. D(C 4,C 3,C 2,H 11) 106.6674 0.015341
67. D(H 12,C 3,C 2,C 7) 169.3171 0.015341
68. D(H 12,C 3,C 2,C 1) 51.0272 0.015341
69. D(C 4,C 3,C 2,C 7) -10.6821 0.015341
70. D(C 4,C 3,C 2,C 1) -128.9720 0.015341
71. D(C 5,C 4,C 3,C 2) -0.0002 0.043339
72. D(H 13,C 4,C 3,H 12) -0.0029 0.043339
73. D(H 13,C 4,C 3,C 2) 179.9963 0.043339
74. D(C 5,C 4,C 3,H 12) -179.9994 0.043339
75. D(H 14,C 5,C 4,H 13) -94.8908 0.015498
76. D(H 14,C 5,C 4,C 3) 85.1054 0.015498
77. D(C 6,C 5,C 4,H 13) 153.4264 0.015498
78. D(H 15,C 5,C 4,C 3) -150.4392 0.015498
79. D(C 6,C 5,C 4,C 3) -26.5774 0.015498
80. D(H 16,C 6,C 5,H 15) -54.2664 0.010764
81. D(H 16,C 6,C 5,H 14) 66.4553 0.010764
82. D(H 16,C 6,C 5,C 4) -178.7269 0.010764
83. D(C 7,C 6,C 5,H 15) -173.3550 0.010764
84. D(C 7,C 6,C 5,H 14) -52.6333 0.010764
85. D(C 7,C 6,C 5,C 4) 62.1845 0.010764
86. D(C 6,C 7,C 2,C 3) 48.1335 0.012552
87. D(C 6,C 7,C 2,C 1) 169.0084 0.012552
88. D(H 18,C 7,C 6,H 17) -82.9063 0.012423
89. D(H 18,C 7,C 6,H 16) 41.8999 0.012423
90. D(C 2,C 7,C 6,H 17) 40.9363 0.012423
91. D(C 2,C 7,C 6,H 16) 165.7425 0.012423
92. D(C 2,C 7,C 6,C 5) -75.5282 0.012423
93. D(H 18,C 7,C 2,H 11) 50.1906 0.012552
94. D(H 18,C 7,C 6,C 5) 160.6292 0.012423
95. D(H 18,C 7,C 2,C 3) 172.1031 0.012552
96. D(H 18,C 7,C 2,C 1) -67.0220 0.012552
97. D(C 6,C 7,C 2,H 11) -73.7791 0.012552
-----------------------------------------------------------------
Number of atoms .... 20
Number of degrees of freedom .... 97
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.088606 -0.359241 0.314583
C 1.858366 0.019467 0.632588
C 0.693751 -0.103599 -0.281774
C 0.089984 1.213962 -0.559285
C -1.206854 1.484146 -0.432752
C -2.176452 0.464280 0.006766
C -1.605327 -0.905609 -0.385038
C -0.316643 -0.995827 0.405367
H 3.878039 -0.234895 1.037666
H 3.245875 -0.779992 -0.665614
H 1.638803 0.456602 1.622222
H 0.990810 -0.650294 -1.210396
H 0.786630 2.005792 -0.891737
H -1.500184 2.518048 -0.678669
H -2.186296 0.441319 1.136296
H -3.179642 0.623070 -0.404162
H -2.304992 -1.714361 -0.098843
H -1.351571 -0.909959 -1.470618
H 0.042801 -2.031541 0.506741
H -0.485706 -0.541366 1.416658
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.836619 -0.678867 0.594476
1 C 6.0000 0 12.011 3.511803 0.036787 1.195418
2 C 6.0000 0 12.011 1.310999 -0.195774 -0.532476
3 C 6.0000 0 12.011 0.170045 2.294056 -1.056895
4 C 6.0000 0 12.011 -2.280624 2.804629 -0.817783
5 C 6.0000 0 12.011 -4.112898 0.877362 0.012786
6 C 6.0000 0 12.011 -3.033628 -1.711353 -0.727616
7 C 6.0000 0 12.011 -0.598369 -1.881840 0.766033
8 H 1.0000 0 1.008 7.328432 -0.443887 1.960905
9 H 1.0000 0 1.008 6.133815 -1.473971 -1.257828
10 H 1.0000 0 1.008 3.096889 0.862853 3.065555
11 H 1.0000 0 1.008 1.872360 -1.228878 -2.287317
12 H 1.0000 0 1.008 1.486515 3.790398 -1.685139
13 H 1.0000 0 1.008 -2.834937 4.758421 -1.282499
14 H 1.0000 0 1.008 -4.131501 0.833972 2.147288
15 H 1.0000 0 1.008 -6.008653 1.177432 -0.763755
16 H 1.0000 0 1.008 -4.355804 -3.239673 -0.186786
17 H 1.0000 0 1.008 -2.554099 -1.719573 -2.779065
18 H 1.0000 0 1.008 0.080882 -3.839056 0.957602
19 H 1.0000 0 1.008 -0.917851 -1.023033 2.677096
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.325910022169 0.00000000 0.00000000
C 2 1 0 1.485776297302 123.78154558 0.00000000
C 3 2 1 1.475640177730 111.25335622 239.94188573
C 4 3 2 1.330713640190 124.20423456 231.02799005
C 5 4 3 1.474253374384 121.92678403 0.00000000
C 6 5 4 1.535021176519 107.25159206 333.42259460
C 3 2 1 1.512986977175 107.02631765 119.99514204
H 1 2 3 1.077736245143 119.06297794 179.99987102
H 1 2 3 1.078216629983 117.69915200 0.00000000
H 2 1 3 1.103934043840 120.84030781 179.99541466
H 3 2 1 1.117791703042 110.08790781 5.87806914
H 4 3 2 1.105818579388 115.98444310 51.02724051
H 5 4 3 1.102484015935 115.37155533 179.99629142
H 6 5 4 1.129806236820 108.53270162 85.10544160
H 6 5 4 1.095657912573 112.96135897 209.56075207
H 7 6 5 1.107031385171 110.53811523 181.27306901
H 7 6 5 1.114851993063 109.67659004 306.67983205
H 8 3 2 1.100990538928 112.24346922 292.97803230
H 8 3 2 1.121528682277 105.73740360 53.32078027
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.505606820121 0.00000000 0.00000000
C 2 1 0 2.807710298173 123.78154558 0.00000000
C 3 2 1 2.788555808121 111.25335622 239.94188573
C 4 3 2 2.514684342633 124.20423456 231.02799005
C 5 4 3 2.785935129596 121.92678403 0.00000000
C 6 5 4 2.900769633391 107.25159206 333.42259460
C 3 2 1 2.859131031050 107.02631765 119.99514204
H 1 2 3 2.036626347920 119.06297794 179.99987102
H 1 2 3 2.037534143707 117.69915200 0.00000000
H 2 1 3 2.086133012771 120.84030781 179.99541466
H 3 2 1 2.112320193519 110.08790781 5.87806914
H 4 3 2 2.089694268845 115.98444310 51.02724051
H 5 4 3 2.083392857144 115.37155533 179.99629142
H 6 5 4 2.135024371986 108.53270162 85.10544160
H 6 5 4 2.070493391227 112.96135897 209.56075207
H 7 6 5 2.091986139629 110.53811523 181.27306901
H 7 6 5 2.106764946745 109.67659004 306.67983205
H 8 3 2 2.080570594611 112.24346922 292.97803230
H 8 3 2 2.119382060842 105.73740360 53.32078027
---------------------
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 8H basis set group => 2
Atom 9H basis set group => 2
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
---------------------------------
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 8H basis set group => 2
Atom 9H basis set group => 2
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
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
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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 ... 20
Number of basis functions ... 172
Number of shells ... 84
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 ... 524
# of shells in Aux-J ... 180
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 = 84
=> 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 ... 3570
Shell pairs after pre-screening ... 3391
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8872
la=0 lb=0: 1124 shell pairs
la=1 lb=0: 1275 shell pairs
la=1 lb=1: 383 shell pairs
la=2 lb=0: 364 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 35 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.66
MB left = 4088.34
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 366.631014875217 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.377e-04
Time for diagonalization ... 0.002 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 ... 0.003 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 ... 86215
Total number of batches ... 1357
Average number of points per batch ... 63
Average number of grid points per atom ... 4311
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.2 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 .... 524
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 60
Basis Dimension Dim .... 172
Nuclear Repulsion ENuc .... 366.6310148752 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 ( 0.0 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 59.994300855
EX = -44.462631575
EC = -1.969937799
EX+EC = -46.432569373
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 10.3 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 -311.1630732929593819 0.00e+00 1.01e-02 6.33e-02 1.45e-01 0.700 0.1
2 -311.2607667571604111 -9.77e-02 7.40e-03 3.97e-02 7.56e-02 0.700 0.1
***Turning on AO-DIIS***
3 -311.2957944200641691 -3.50e-02 3.06e-03 1.27e-02 2.67e-02 0.700 0.1
4 -311.3162269403259756 -2.04e-02 4.91e-03 2.55e-02 9.23e-03 0.000 0.1
5 -311.3620585937581495 -4.58e-02 1.24e-03 6.36e-03 7.08e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -311.3624884335250158 -4.30e-04 4.62e-04 2.80e-03 1.25e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -311.3625178975594849 -2.95e-05 3.20e-04 2.21e-03 1.86e-04 0.1
8 -311.3625186014008364 -7.04e-07 7.37e-05 1.05e-03 2.72e-04 0.1
9 -311.3625204242246696 -1.82e-06 1.00e-04 6.91e-04 1.70e-04 0.1
10 -311.3625200478798547 3.76e-07 4.59e-05 3.97e-04 1.66e-04 0.1
11 -311.3625209017364455 -8.54e-07 3.04e-05 2.45e-04 3.55e-05 0.1
12 -311.3625208670508187 3.47e-08 1.25e-05 1.49e-04 7.08e-05 0.1
13 -311.3625209240178151 -5.70e-08 1.47e-05 1.09e-04 1.40e-05 0.1
14 -311.3625209267937066 -2.78e-09 7.82e-06 5.94e-05 8.66e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.36252093134289 Eh -8472.60493 eV
Components:
Nuclear Repulsion : 366.63101487521698 Eh 9976.53711 eV
Electronic Energy : -677.99353580655986 Eh -18449.14205 eV
One Electron Energy: -1144.97852742144642 Eh -31156.44969 eV
Two Electron Energy: 466.98499161488655 Eh 12707.30765 eV
Virial components:
Potential Energy : -619.39849301175730 Eh -16854.68987 eV
Kinetic Energy : 308.03597208041441 Eh 8382.08494 eV
Virial Ratio : 2.01079922201443
DFT components:
N(Alpha) : 30.000052543003 electrons
N(Beta) : 30.000052543003 electrons
N(Total) : 60.000105086006 electrons
E(X) : -45.440963409883 Eh
E(C) : -1.978511924655 Eh
E(XC) : -47.419475334538 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.7759e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.9413e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.8238e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2474e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.6628e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0143e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.897724 -269.3308
1 2.0000 -9.896707 -269.3031
2 2.0000 -9.892396 -269.1858
3 2.0000 -9.892376 -269.1852
4 2.0000 -9.890421 -269.1320
5 2.0000 -9.890079 -269.1227
6 2.0000 -9.887004 -269.0391
7 2.0000 -9.881449 -268.8879
8 2.0000 -0.775929 -21.1141
9 2.0000 -0.707891 -19.2627
10 2.0000 -0.663594 -18.0573
11 2.0000 -0.644537 -17.5387
12 2.0000 -0.551675 -15.0118
13 2.0000 -0.532084 -14.4787
14 2.0000 -0.491754 -13.3813
15 2.0000 -0.469754 -12.7827
16 2.0000 -0.448409 -12.2018
17 2.0000 -0.408782 -11.1235
18 2.0000 -0.388238 -10.5645
19 2.0000 -0.373723 -10.1695
20 2.0000 -0.364831 -9.9275
21 2.0000 -0.350842 -9.5469
22 2.0000 -0.338015 -9.1979
23 2.0000 -0.326218 -8.8768
24 2.0000 -0.312530 -8.5044
25 2.0000 -0.296463 -8.0672
26 2.0000 -0.275049 -7.4845
27 2.0000 -0.262672 -7.1477
28 2.0000 -0.229222 -6.2375
29 2.0000 -0.210833 -5.7371
30 0.0000 -0.032389 -0.8814
31 0.0000 0.000629 0.0171
32 0.0000 0.042103 1.1457
33 0.0000 0.044324 1.2061
34 0.0000 0.070916 1.9297
35 0.0000 0.076039 2.0691
36 0.0000 0.092072 2.5054
37 0.0000 0.093784 2.5520
38 0.0000 0.099001 2.6940
39 0.0000 0.111858 3.0438
40 0.0000 0.132847 3.6149
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.014211
1 C : -0.040874
2 C : -0.021142
3 C : -0.033959
4 C : -0.082480
5 C : 0.070931
6 C : -0.007718
7 C : -0.020116
8 H : 0.018786
9 H : 0.011628
10 H : 0.003955
11 H : 0.014974
12 H : -0.003869
13 H : -0.004114
14 H : 0.034665
15 H : 0.012624
16 H : 0.009807
17 H : 0.027451
18 H : 0.009335
19 H : 0.014328
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.096558 s : 3.096558
pz : 0.902860 p : 2.893383
px : 0.975479
py : 1.015044
dz2 : 0.004627 d : 0.024271
dxz : 0.008502
dyz : 0.001772
dx2y2 : 0.004708
dxy : 0.004662
1 C s : 3.158326 s : 3.158326
pz : 0.943340 p : 2.848014
px : 0.945914
py : 0.958760
dz2 : 0.007076 d : 0.034535
dxz : 0.010279
dyz : 0.003156
dx2y2 : 0.006336
dxy : 0.007687
2 C s : 3.005112 s : 3.005112
pz : 1.000363 p : 2.971234
px : 0.996432
py : 0.974438
dz2 : 0.007350 d : 0.044795
dxz : 0.009585
dyz : 0.009124
dx2y2 : 0.009168
dxy : 0.009568
3 C s : 3.161145 s : 3.161145
pz : 0.997451 p : 2.839422
px : 0.933121
py : 0.908850
dz2 : 0.002188 d : 0.033393
dxz : 0.006540
dyz : 0.003659
dx2y2 : 0.008856
dxy : 0.012149
4 C s : 3.169531 s : 3.169531
pz : 0.985317 p : 2.878775
px : 1.004029
py : 0.889429
dz2 : 0.003048 d : 0.034174
dxz : 0.007371
dyz : 0.002440
dx2y2 : 0.011550
dxy : 0.009764
5 C s : 2.960806 s : 2.960806
pz : 0.986832 p : 2.933726
px : 0.994411
py : 0.952483
dz2 : 0.008579 d : 0.034537
dxz : 0.004560
dyz : 0.004954
dx2y2 : 0.008256
dxy : 0.008186
6 C s : 3.037472 s : 3.037472
pz : 0.982711 p : 2.936495
px : 0.967563
py : 0.986221
dz2 : 0.008689 d : 0.033751
dxz : 0.005948
dyz : 0.003998
dx2y2 : 0.006345
dxy : 0.008771
7 C s : 3.050662 s : 3.050662
pz : 0.991267 p : 2.934442
px : 0.963336
py : 0.979838
dz2 : 0.007920 d : 0.035012
dxz : 0.007081
dyz : 0.004787
dx2y2 : 0.007626
dxy : 0.007598
8 H s : 0.956731 s : 0.956731
pz : 0.008931 p : 0.024483
px : 0.010037
py : 0.005515
9 H s : 0.963659 s : 0.963659
pz : 0.012744 p : 0.024713
px : 0.005055
py : 0.006914
10 H s : 0.973791 s : 0.973791
pz : 0.011973 p : 0.022254
px : 0.004078
py : 0.006203
11 H s : 0.964026 s : 0.964026
pz : 0.010258 p : 0.021000
px : 0.004629
py : 0.006113
12 H s : 0.981743 s : 0.981743
pz : 0.005625 p : 0.022126
px : 0.007802
py : 0.008698
13 H s : 0.981603 s : 0.981603
pz : 0.005364 p : 0.022511
px : 0.004662
py : 0.012485
14 H s : 0.942911 s : 0.942911
pz : 0.012950 p : 0.022425
px : 0.004803
py : 0.004672
15 H s : 0.965238 s : 0.965238
pz : 0.005826 p : 0.022138
px : 0.011948
py : 0.004364
16 H s : 0.968674 s : 0.968674
pz : 0.004816 p : 0.021519
px : 0.007797
py : 0.008906
17 H s : 0.951110 s : 0.951110
pz : 0.012607 p : 0.021439
px : 0.004766
py : 0.004066
18 H s : 0.969004 s : 0.969004
pz : 0.004572 p : 0.021661
px : 0.004909
py : 0.012180
19 H s : 0.963712 s : 0.963712
pz : 0.011250 p : 0.021960
px : 0.004757
py : 0.005953
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.070786
1 C : -0.016105
2 C : -0.052952
3 C : -0.039425
4 C : -0.042319
5 C : -0.046906
6 C : -0.038224
7 C : -0.031115
8 H : 0.024052
9 H : 0.021487
10 H : 0.026908
11 H : 0.036361
12 H : 0.028062
13 H : 0.028265
14 H : 0.042148
15 H : 0.027087
16 H : 0.023622
17 H : 0.030301
18 H : 0.024171
19 H : 0.025370
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.879760 s : 2.879760
pz : 1.035198 p : 3.122269
px : 1.071384
py : 1.015688
dz2 : 0.013881 d : 0.068756
dxz : 0.024554
dyz : 0.005135
dx2y2 : 0.014040
dxy : 0.011145
1 C s : 2.880214 s : 2.880214
pz : 1.021389 p : 3.044830
px : 1.067119
py : 0.956322
dz2 : 0.018492 d : 0.091060
dxz : 0.029636
dyz : 0.007605
dx2y2 : 0.017683
dxy : 0.017645
2 C s : 2.827449 s : 2.827449
pz : 1.045360 p : 3.111314
px : 1.027440
py : 1.038514
dz2 : 0.017062 d : 0.114190
dxz : 0.026681
dyz : 0.023201
dx2y2 : 0.021928
dxy : 0.025318
3 C s : 2.869409 s : 2.869409
pz : 0.986017 p : 3.078994
px : 1.071258
py : 1.021719
dz2 : 0.005592 d : 0.091022
dxz : 0.014759
dyz : 0.008070
dx2y2 : 0.027123
dxy : 0.035478
4 C s : 2.870500 s : 2.870500
pz : 0.977355 p : 3.081061
px : 1.080925
py : 1.022781
dz2 : 0.007174 d : 0.090759
dxz : 0.016309
dyz : 0.005167
dx2y2 : 0.032403
dxy : 0.029706
5 C s : 2.839548 s : 2.839548
pz : 1.044765 p : 3.117427
px : 1.042612
py : 1.030051
dz2 : 0.023733 d : 0.089930
dxz : 0.011276
dyz : 0.011226
dx2y2 : 0.021392
dxy : 0.022302
6 C s : 2.846837 s : 2.846837
pz : 1.048394 p : 3.105310
px : 1.032686
py : 1.024230
dz2 : 0.023129 d : 0.086076
dxz : 0.016085
dyz : 0.008184
dx2y2 : 0.016332
dxy : 0.022347
7 C s : 2.844342 s : 2.844342
pz : 1.037972 p : 3.096655
px : 1.019488
py : 1.039195
dz2 : 0.019378 d : 0.090119
dxz : 0.019056
dyz : 0.012447
dx2y2 : 0.020076
dxy : 0.019162
8 H s : 0.904721 s : 0.904721
pz : 0.026936 p : 0.071227
px : 0.027956
py : 0.016335
9 H s : 0.907212 s : 0.907212
pz : 0.038358 p : 0.071301
px : 0.012523
py : 0.020419
10 H s : 0.907087 s : 0.907087
pz : 0.036283 p : 0.066005
px : 0.011958
py : 0.017765
11 H s : 0.899622 s : 0.899622
pz : 0.031346 p : 0.064018
px : 0.013970
py : 0.018702
12 H s : 0.905563 s : 0.905563
pz : 0.016909 p : 0.066375
px : 0.022017
py : 0.027450
13 H s : 0.904460 s : 0.904460
pz : 0.016011 p : 0.067274
px : 0.013228
py : 0.038035
14 H s : 0.894425 s : 0.894425
pz : 0.039377 p : 0.063427
px : 0.011694
py : 0.012356
15 H s : 0.906005 s : 0.906005
pz : 0.016827 p : 0.066909
px : 0.035868
py : 0.014214
16 H s : 0.911089 s : 0.911089
pz : 0.013864 p : 0.065290
px : 0.024128
py : 0.027298
17 H s : 0.905263 s : 0.905263
pz : 0.038757 p : 0.064436
px : 0.013876
py : 0.011802
18 H s : 0.909586 s : 0.909586
pz : 0.012671 p : 0.066243
px : 0.016500
py : 0.037072
19 H s : 0.910724 s : 0.910724
pz : 0.034798 p : 0.063907
px : 0.012774
py : 0.016335
*****************************
* 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 6.0142 6.0000 -0.0142 3.9401 3.9401 0.0000
1 C 6.0409 6.0000 -0.0409 4.0758 4.0758 -0.0000
2 C 6.0211 6.0000 -0.0211 3.9668 3.9668 -0.0000
3 C 6.0340 6.0000 -0.0340 3.9661 3.9661 -0.0000
4 C 6.0825 6.0000 -0.0825 4.0212 4.0212 -0.0000
5 C 5.9291 6.0000 0.0709 3.9868 3.9868 -0.0000
6 C 6.0077 6.0000 -0.0077 4.0909 4.0909 -0.0000
7 C 6.0201 6.0000 -0.0201 4.0502 4.0502 0.0000
8 H 0.9812 1.0000 0.0188 0.9741 0.9741 -0.0000
9 H 0.9884 1.0000 0.0116 0.9871 0.9871 0.0000
10 H 0.9960 1.0000 0.0040 0.9887 0.9887 -0.0000
11 H 0.9850 1.0000 0.0150 0.9850 0.9850 -0.0000
12 H 1.0039 1.0000 -0.0039 0.9837 0.9837 -0.0000
13 H 1.0041 1.0000 -0.0041 0.9815 0.9815 -0.0000
14 H 0.9653 1.0000 0.0347 0.9817 0.9817 0.0000
15 H 0.9874 1.0000 0.0126 0.9767 0.9767 0.0000
16 H 0.9902 1.0000 0.0098 0.9737 0.9737 0.0000
17 H 0.9725 1.0000 0.0275 0.9812 0.9812 0.0000
18 H 0.9907 1.0000 0.0093 0.9785 0.9785 0.0000
19 H 0.9857 1.0000 0.0143 0.9921 0.9921 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 2.0041 B( 0-C , 8-H ) : 0.9377 B( 0-C , 9-H ) : 0.9434
B( 1-C , 2-C ) : 1.0252 B( 1-C , 10-H ) : 0.9456 B( 2-C , 3-C ) : 0.9881
B( 2-C , 7-C ) : 1.0474 B( 2-C , 11-H ) : 0.8819 B( 3-C , 4-C ) : 1.9213
B( 3-C , 12-H ) : 0.9591 B( 4-C , 5-C ) : 1.0281 B( 4-C , 13-H ) : 0.9551
B( 5-C , 6-C ) : 1.0924 B( 5-C , 14-H ) : 0.9064 B( 5-C , 15-H ) : 0.9201
B( 6-C , 7-C ) : 1.0672 B( 6-C , 16-H ) : 0.9248 B( 6-C , 17-H ) : 0.9322
B( 7-C , 18-H ) : 0.9256 B( 7-C , 19-H ) : 0.9337
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.653 sec
Sum of individual times .... 1.572 sec ( 95.1%)
SCF preparation .... 0.407 sec ( 24.6%)
Fock matrix formation .... 1.036 sec ( 62.7%)
Startup .... 0.002 sec ( 0.2% of F)
Split-RI-J .... 0.326 sec ( 31.5% of F)
XC integration .... 0.729 sec ( 70.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.235 sec ( 32.2% of XC)
Density eval. .... 0.133 sec ( 18.2% of XC)
XC-Functional eval. .... 0.039 sec ( 5.4% of XC)
XC-Potential eval. .... 0.169 sec ( 23.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.014 sec ( 0.8%)
Total Energy calculation .... 0.008 sec ( 0.5%)
Population analysis .... 0.006 sec ( 0.4%)
Orbital Transformation .... 0.010 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.052 sec ( 3.2%)
SOSCF solution .... 0.039 sec ( 2.4%)
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.019211775
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.381732706209
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000528576 -0.000078207 0.000053533
2 C : 0.000446569 -0.000016099 0.000174267
3 C : 0.000166839 -0.000053272 -0.000072669
4 C : 0.000008241 0.000347275 -0.000168437
5 C : -0.000259757 0.000378852 -0.000110842
6 C : -0.000399831 0.000066372 0.000049383
7 C : -0.000305044 -0.000255621 -0.000079473
8 C : -0.000112608 -0.000288112 0.000132466
9 H : 0.000083875 -0.000007474 0.000020157
10 H : 0.000123758 -0.000023198 -0.000003499
11 H : 0.000125730 0.000011539 0.000084762
12 H : 0.000073309 -0.000030462 -0.000046966
13 H : 0.000027550 0.000144277 -0.000067325
14 H : -0.000047604 0.000130120 -0.000029193
15 H : -0.000122012 0.000025166 0.000030084
16 H : -0.000116484 0.000026125 -0.000008904
17 H : -0.000091028 -0.000096050 -0.000004113
18 H : -0.000078305 -0.000063159 -0.000039107
19 H : -0.000022579 -0.000151060 0.000032807
20 H : -0.000029196 -0.000067013 0.000053069
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 ... 0.0012510063
RMS gradient ... 0.0001615042
MAX gradient ... 0.0005285765
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000354114 -0.002157460 -0.005362404
2 C : 0.003249159 -0.008994012 -0.001900195
3 C : -0.009536134 0.020800131 -0.007406888
4 C : -0.018136498 -0.015073350 0.014053299
5 C : 0.002635184 -0.025359346 0.002681762
6 C : 0.003411521 0.016194064 -0.006163303
7 C : 0.009449444 -0.002327005 -0.010615605
8 C : 0.007044660 0.003638845 -0.003406417
9 H : -0.016516958 0.001947778 -0.005775534
10 H : -0.010465997 0.007040164 0.013249365
11 H : -0.000014268 -0.001119945 -0.000999531
12 H : -0.004872506 -0.007651147 0.002019947
13 H : 0.001515865 0.000517831 0.000609975
14 H : 0.006949257 0.000117868 -0.002879839
15 H : 0.012634193 -0.005773491 0.009745458
16 H : 0.008517715 -0.004067016 -0.000426783
17 H : 0.001354306 0.001894274 0.005336380
18 H : 0.007644932 0.006088929 -0.001517255
19 H : -0.004820099 0.002817896 -0.002348386
20 H : -0.000397891 0.011464993 0.001105953
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000006172 -0.0000059348 0.0003458945
Norm of the Cartesian gradient ... 0.0646749671
RMS gradient ... 0.0083495024
MAX gradient ... 0.0253593455
-------
TIMINGS
-------
Total SCF gradient time .... 0.523 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.030 sec ( 5.7%)
RI-J Coulomb gradient .... 0.111 sec ( 21.1%)
XC gradient .... 0.350 sec ( 66.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.381732706 Eh
Current gradient norm .... 0.064674967 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 .... 0.927735332
Lowest eigenvalues of augmented Hessian:
-0.023357562 0.014259139 0.016004331 0.023314053 0.025383482
Length of the computed step .... 0.402311653
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013252
iter: 5 x= -0.024992 g= 11.480800 f(x)= 0.167347
iter: 10 x= -0.051024 g= 1.427602 f(x)= 0.000000
The output lambda is .... -0.051024 (12 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0304603850
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0844847159 RMS(Int)= 1.2741662832
Iter 5: RMS(Cart)= 0.0000000412 RMS(Int)= 0.0000000349
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0088050476 0.0001000000 NO
MAX gradient 0.0308159701 0.0003000000 NO
RMS step 0.0304603850 0.0020000000 NO
MAX step 0.0812316757 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0318 Max(Angles) 2.67
Max(Dihed) 4.65 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3259 -0.027162 0.0171 1.3430
2. B(C 2,C 1) 1.4858 -0.019098 0.0206 1.5064
3. B(C 3,C 2) 1.4756 -0.028379 0.0295 1.5051
4. B(C 4,C 3) 1.3307 -0.030816 0.0196 1.3503
5. B(C 5,C 4) 1.4743 -0.025234 0.0262 1.5005
6. B(C 6,C 5) 1.5350 -0.009103 0.0113 1.5463
7. B(C 7,C 2) 1.5130 -0.027149 0.0318 1.5448
8. B(C 7,C 6) 1.5145 -0.019546 0.0238 1.5383
9. B(H 8,C 0) 1.0777 -0.015750 0.0195 1.0972
10. B(H 9,C 0) 1.0782 -0.016316 0.0202 1.0984
11. B(H 10,C 1) 1.1039 -0.001338 0.0018 1.1057
12. B(H 11,C 2) 1.1178 0.000770 -0.0011 1.1167
13. B(H 12,C 3) 1.1058 0.001144 -0.0015 1.1043
14. B(H 13,C 4) 1.1025 -0.001095 0.0015 1.1040
15. B(H 14,C 5) 1.1298 0.009750 -0.0142 1.1156
16. B(H 15,C 5) 1.0957 -0.008228 0.0108 1.1064
17. B(H 16,C 6) 1.1070 -0.000861 0.0012 1.1082
18. B(H 17,C 6) 1.1149 0.003193 -0.0044 1.1104
19. B(H 18,C 7) 1.1010 -0.004442 0.0059 1.1069
20. B(H 19,C 7) 1.1215 0.005704 -0.0081 1.1134
21. A(C 1,C 0,H 8) 119.06 -0.005020 0.78 119.85
22. A(H 8,C 0,H 9) 123.24 0.010926 -1.69 121.55
23. A(C 1,C 0,H 9) 117.70 -0.005907 0.90 118.60
24. A(C 0,C 1,H 10) 120.84 0.004335 -0.53 120.31
25. A(C 0,C 1,C 2) 123.78 -0.008335 1.06 124.84
26. A(C 2,C 1,H 10) 115.38 0.004000 -0.53 114.85
27. A(C 3,C 2,C 7) 109.80 0.005760 -0.14 109.66
28. A(C 1,C 2,C 3) 111.25 -0.002174 0.11 111.36
29. A(C 7,C 2,H 11) 105.45 -0.005679 1.07 106.52
30. A(C 1,C 2,C 7) 107.03 -0.009855 2.33 109.35
31. A(C 1,C 2,H 11) 110.09 0.005392 -1.30 108.79
32. A(C 3,C 2,H 11) 112.90 0.005585 -1.80 111.11
33. A(C 2,C 3,C 4) 124.20 -0.000312 0.48 124.68
34. A(C 4,C 3,H 12) 119.81 0.001058 -0.36 119.45
35. A(C 2,C 3,H 12) 115.98 -0.000746 -0.12 115.87
36. A(C 5,C 4,H 13) 122.70 0.008410 -1.45 121.25
37. A(C 3,C 4,H 13) 115.37 -0.006710 0.75 116.12
38. A(C 3,C 4,C 5) 121.93 -0.001700 0.70 122.63
39. A(H 14,C 5,H 15) 111.71 0.006877 -2.05 109.66
40. A(C 6,C 5,H 15) 111.98 -0.003631 0.48 112.46
41. A(C 4,C 5,H 15) 112.96 -0.000192 -0.25 112.71
42. A(C 6,C 5,H 14) 103.90 -0.004561 1.26 105.16
43. A(C 4,C 5,H 14) 108.53 0.001332 -0.05 108.48
44. A(C 4,C 5,C 6) 107.25 -0.000295 0.82 108.08
45. A(C 7,C 6,H 17) 108.32 -0.006556 0.44 108.76
46. A(C 5,C 6,H 17) 109.68 0.005855 -1.24 108.44
47. A(C 7,C 6,H 16) 111.06 -0.002136 0.77 111.83
48. A(C 5,C 6,H 16) 110.54 0.000881 0.32 110.85
49. A(C 5,C 6,C 7) 103.68 -0.009315 2.67 106.36
50. A(H 16,C 6,H 17) 113.13 0.009584 -2.53 110.60
51. A(H 18,C 7,H 19) 110.33 0.014464 -2.65 107.68
52. A(C 2,C 7,C 6) 107.22 -0.009192 1.98 109.20
53. A(C 6,C 7,H 19) 108.55 -0.000999 0.01 108.56
54. A(C 2,C 7,H 19) 105.74 -0.009446 1.31 107.05
55. A(C 6,C 7,H 18) 112.45 -0.000554 0.11 112.57
56. A(C 2,C 7,H 18) 112.24 0.004496 -0.56 111.68
57. D(C 2,C 1,C 0,H 8) 180.00 0.000100 0.28 180.28
58. D(C 2,C 1,C 0,H 9) -0.00 0.000478 0.05 0.05
59. D(H 10,C 1,C 0,H 9) 179.99 -0.001082 0.31 180.30
60. D(H 10,C 1,C 0,H 8) -0.00 -0.001460 0.53 0.53
61. D(C 3,C 2,C 1,H 10) 59.95 -0.000909 0.78 60.72
62. D(C 7,C 2,C 1,C 0) 120.00 -0.001993 -0.33 119.66
63. D(H 11,C 2,C 1,C 0) 5.88 0.007293 -2.20 3.68
64. D(C 3,C 2,C 1,C 0) -120.06 -0.002392 1.02 -119.04
65. D(C 7,C 2,C 1,H 10) -60.00 -0.000510 -0.58 -60.58
66. D(C 4,C 3,C 2,H 11) 106.67 -0.001808 0.44 107.11
67. D(H 12,C 3,C 2,C 7) 169.32 -0.005111 1.44 170.76
68. D(H 12,C 3,C 2,C 1) 51.03 0.004776 -1.42 49.60
69. D(C 4,C 3,C 2,C 7) -10.68 -0.001995 0.31 -10.37
70. D(C 4,C 3,C 2,C 1) -128.97 0.007892 -2.55 -131.53
71. D(C 5,C 4,C 3,C 2) -0.00 -0.001597 0.30 0.30
72. D(H 13,C 4,C 3,H 12) -0.00 -0.000242 -0.16 -0.16
73. D(H 13,C 4,C 3,C 2) 180.00 -0.003470 1.02 181.01
74. D(C 5,C 4,C 3,H 12) -180.00 0.001631 -0.87 -180.87
75. D(H 14,C 5,C 4,H 13) -94.89 -0.005587 2.74 -92.15
76. D(H 14,C 5,C 4,C 3) 85.11 -0.007598 3.51 88.62
77. D(C 6,C 5,C 4,H 13) 153.43 -0.000805 0.92 154.34
78. D(H 15,C 5,C 4,C 3) -150.44 0.002134 0.65 -149.79
79. D(C 6,C 5,C 4,C 3) -26.58 -0.002817 1.68 -24.89
80. D(H 16,C 6,C 5,H 15) -54.27 -0.002215 -0.65 -54.92
81. D(H 16,C 6,C 5,H 14) 66.46 0.001312 -2.09 64.37
82. D(H 16,C 6,C 5,C 4) -178.73 0.000608 -1.23 -179.95
83. D(C 7,C 6,C 5,H 15) -173.35 0.005118 -3.22 -176.57
84. D(C 7,C 6,C 5,H 14) -52.63 0.008646 -4.65 -57.29
85. D(C 7,C 6,C 5,C 4) 62.18 0.007942 -3.79 58.39
86. D(C 6,C 7,C 2,C 3) 48.13 0.008804 -2.88 45.25
87. D(C 6,C 7,C 2,C 1) 169.01 0.003537 -1.42 167.58
88. D(H 18,C 7,C 6,H 17) -82.91 -0.004738 3.42 -79.49
89. D(H 18,C 7,C 6,H 16) 41.90 0.001363 1.04 42.94
90. D(C 2,C 7,C 6,H 17) 40.94 -0.005907 4.18 45.11
91. D(C 2,C 7,C 6,H 16) 165.74 0.000193 1.80 167.55
92. D(C 2,C 7,C 6,C 5) -75.53 -0.005147 4.08 -71.45
93. D(H 18,C 7,C 2,H 11) 50.19 -0.001893 -0.13 50.06
94. D(H 18,C 7,C 6,C 5) 160.63 -0.003977 3.32 163.95
95. D(H 18,C 7,C 2,C 3) 172.10 0.004572 -1.71 170.39
96. D(H 18,C 7,C 2,C 1) -67.02 -0.000695 -0.26 -67.28
97. D(C 6,C 7,C 2,H 11) -73.78 0.002340 -1.30 -75.08
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.551 %)
Internal coordinates : 0.000 s ( 0.683 %)
B/P matrices and projection : 0.001 s (21.150 %)
Hessian update/contruction : 0.000 s ( 5.420 %)
Making the step : 0.001 s (31.703 %)
Converting the step to Cartesian: 0.000 s ( 1.917 %)
Storing new data : 0.000 s ( 0.595 %)
Checking convergence : 0.000 s ( 0.507 %)
Final printing : 0.002 s (37.453 %)
Total time : 0.005 s
Time for energy+gradient : 5.018 s
Time for complete geometry iter : 5.632 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.167291 -0.345848 0.313552
C 1.917465 0.019509 0.642283
C 0.717820 -0.109468 -0.259603
C 0.098974 1.232930 -0.543524
C -1.219271 1.507927 -0.441661
C -2.228926 0.481744 -0.018403
C -1.659347 -0.916137 -0.353321
C -0.326964 -1.031888 0.406622
H 3.981607 -0.219164 1.037940
H 3.345776 -0.771346 -0.683270
H 1.706737 0.455433 1.636372
H 1.031735 -0.615381 -1.204350
H 0.794853 2.024172 -0.873828
H -1.522628 2.537260 -0.700804
H -2.311075 0.504540 1.093893
H -3.225286 0.651378 -0.468634
H -2.371532 -1.712670 -0.059316
H -1.453378 -0.959143 -1.443606
H 0.033767 -2.076119 0.475254
H -0.477619 -0.657727 1.444402
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.985313 -0.653559 0.592528
1 C 6.0000 0 12.011 3.623485 0.036867 1.213738
2 C 6.0000 0 12.011 1.356483 -0.206865 -0.490578
3 C 6.0000 0 12.011 0.187033 2.329900 -1.027112
4 C 6.0000 0 12.011 -2.304089 2.849570 -0.834619
5 C 6.0000 0 12.011 -4.212060 0.910365 -0.034776
6 C 6.0000 0 12.011 -3.135712 -1.731248 -0.667681
7 C 6.0000 0 12.011 -0.617873 -1.949985 0.768404
8 H 1.0000 0 1.008 7.524147 -0.414160 1.961423
9 H 1.0000 0 1.008 6.322600 -1.457632 -1.291193
10 H 1.0000 0 1.008 3.225266 0.860643 3.092296
11 H 1.0000 0 1.008 1.949697 -1.162902 -2.275892
12 H 1.0000 0 1.008 1.502054 3.825131 -1.651296
13 H 1.0000 0 1.008 -2.877350 4.794727 -1.324327
14 H 1.0000 0 1.008 -4.367300 0.953442 2.067159
15 H 1.0000 0 1.008 -6.094908 1.230926 -0.885589
16 H 1.0000 0 1.008 -4.481546 -3.236478 -0.112092
17 H 1.0000 0 1.008 -2.746486 -1.812517 -2.728019
18 H 1.0000 0 1.008 0.063811 -3.923297 0.898099
19 H 1.0000 0 1.008 -0.902569 -1.242925 2.729524
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.342986868374 0.00000000 0.00000000
C 2 1 0 1.506380328675 124.84023682 0.00000000
C 3 2 1 1.505195994928 111.34575166 240.95582824
C 4 3 2 1.350470225033 124.66018204 228.48710228
C 5 4 3 1.500533834301 122.60369436 0.30669884
C 6 5 4 1.546176915283 108.01816060 335.11002938
C 7 6 5 1.538231393629 106.26617607 58.37774564
H 1 2 3 1.097222297594 119.84576379 180.27964973
H 1 2 3 1.098434888321 118.60267790 0.05079766
H 2 1 3 1.105735153576 120.30945565 180.24671248
H 3 2 1 1.116708936075 108.74987266 3.69892939
H 4 3 2 1.104270030620 115.87216013 49.61795876
H 5 4 3 1.103950702305 116.12915467 181.02011622
H 6 5 4 1.115558331990 108.47084398 88.60437205
H 6 5 4 1.106443468489 112.72385348 210.22372550
H 7 6 5 1.108201907936 110.83143171 180.05081451
H 7 6 5 1.110402183422 108.42315209 301.62155962
H 8 7 6 1.106913169379 112.57538204 163.97838493
H 8 7 6 1.113409142051 108.54138846 44.90539631
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.537877382679 0.00000000 0.00000000
C 2 1 0 2.846646274723 124.84023682 0.00000000
C 3 2 1 2.844408208288 111.34575166 240.95582824
C 4 3 2 2.552018877328 124.66018204 228.48710228
C 5 4 3 2.835598001512 122.60369436 0.30669884
C 6 5 4 2.921850924476 108.01816060 335.11002938
C 7 6 5 2.906836064559 106.26617607 58.37774564
H 1 2 3 2.073449650484 119.84576379 180.27964973
H 1 2 3 2.075741114871 118.60267790 0.05079766
H 2 1 3 2.089536616909 120.30945565 180.24671248
H 3 2 1 2.110274060484 108.74987266 3.69892939
H 4 3 2 2.086767935768 115.87216013 49.61795876
H 5 4 3 2.086164492707 116.12915467 181.02011622
H 6 5 4 2.108099733876 108.47084398 88.60437205
H 6 5 4 2.090875138111 112.72385348 210.22372550
H 7 6 5 2.094198107088 110.83143171 180.05081451
H 7 6 5 2.098356025177 108.42315209 301.62155962
H 8 7 6 2.091762744157 112.57538204 163.97838493
H 8 7 6 2.104038353480 108.54138846 44.90539631
************************************************************
* 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 ... 20
Number of basis functions ... 172
Number of shells ... 84
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 ... 524
# of shells in Aux-J ... 180
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 = 84
=> 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 ... 3570
Shell pairs after pre-screening ... 3366
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8761
la=0 lb=0: 1121 shell pairs
la=1 lb=0: 1261 shell pairs
la=1 lb=1: 381 shell pairs
la=2 lb=0: 360 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 33 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.85
MB left = 4088.15
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.210217284402 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.753e-04
Time for diagonalization ... 0.002 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 ... 0.003 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 ... 86341
Total number of batches ... 1358
Average number of points per batch ... 63
Average number of grid points per atom ... 4317
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.3724536896198174 0.00e+00 1.23e-03 8.78e-03 1.52e-02 0.700 0.1
2 -311.3735023062300229 -1.05e-03 1.11e-03 7.67e-03 1.18e-02 0.700 0.1
***Turning on AO-DIIS***
3 -311.3742827247493210 -7.80e-04 8.44e-04 5.91e-03 8.56e-03 0.700 0.1
4 -311.3748293339608040 -5.47e-04 2.07e-03 1.36e-02 6.07e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -311.3761112267580415 -1.28e-03 1.02e-04 7.04e-04 5.29e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -311.3761129883241097 -1.76e-06 8.72e-05 6.56e-04 8.83e-05 0.1
7 -311.3761125552258022 4.33e-07 4.82e-05 3.96e-04 1.33e-04 0.1
8 -311.3761135613589772 -1.01e-06 2.13e-05 2.77e-04 4.69e-05 0.1
9 -311.3761134450284658 1.16e-07 1.57e-05 1.87e-04 9.80e-05 0.1
10 -311.3761135855369844 -1.41e-07 4.74e-06 4.28e-05 6.84e-06 0.1
11 -311.3761135836328435 1.90e-09 3.15e-06 3.60e-05 1.56e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.37611358781493 Eh -8472.97481 eV
Components:
Nuclear Repulsion : 360.21021728440195 Eh 9801.81833 eV
Electronic Energy : -671.58633087221688 Eh -18274.79314 eV
One Electron Energy: -1132.27161635635730 Eh -30810.67707 eV
Two Electron Energy: 460.68528548414048 Eh 12535.88393 eV
Virial components:
Potential Energy : -618.98617652132475 Eh -16843.47017 eV
Kinetic Energy : 307.61006293350988 Eh 8370.49536 eV
Virial Ratio : 2.01224293710807
DFT components:
N(Alpha) : 30.000039102522 electrons
N(Beta) : 30.000039102522 electrons
N(Total) : 60.000078205045 electrons
E(X) : -45.346052020608 Eh
E(C) : -1.969149303494 Eh
E(XC) : -47.315201324102 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.9041e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5978e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.1481e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.2860e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5589e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.6639e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018780109
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.394893697083
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000510300 -0.000072078 0.000049845
2 C : 0.000434481 -0.000012401 0.000168711
3 C : 0.000176643 -0.000053536 -0.000066473
4 C : 0.000020141 0.000357272 -0.000168278
5 C : -0.000252838 0.000387420 -0.000112716
6 C : -0.000402228 0.000072145 0.000038554
7 C : -0.000307132 -0.000259321 -0.000068898
8 C : -0.000106182 -0.000308573 0.000129546
9 H : 0.000079484 -0.000006933 0.000018644
10 H : 0.000118264 -0.000022570 -0.000005483
11 H : 0.000120106 0.000012534 0.000083693
12 H : 0.000074888 -0.000028692 -0.000047581
13 H : 0.000025741 0.000141197 -0.000064656
14 H : -0.000044052 0.000125701 -0.000028335
15 H : -0.000116739 0.000026769 0.000031690
16 H : -0.000112302 0.000026015 -0.000010132
17 H : -0.000087878 -0.000092568 -0.000002142
18 H : -0.000078818 -0.000067347 -0.000039350
19 H : -0.000023207 -0.000150009 0.000030488
20 H : -0.000028672 -0.000075024 0.000062873
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 ... 0.0012456672
RMS gradient ... 0.0001608149
MAX gradient ... 0.0005103002
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.007115399 -0.002449731 -0.003506739
2 C : -0.000774840 -0.002272281 0.003044390
3 C : 0.000329077 0.011709583 -0.009307351
4 C : -0.001187649 -0.004090935 0.006493283
5 C : -0.006926402 -0.007711155 0.001463097
6 C : -0.006480095 0.010399075 0.001232767
7 C : 0.000414501 -0.007531250 -0.009059136
8 C : 0.004553494 -0.001534942 0.004393125
9 H : -0.004809889 0.001912040 0.002064478
10 H : -0.006070239 0.001499708 0.001054524
11 H : -0.000573929 -0.000289931 -0.000410692
12 H : -0.002228727 -0.005096938 0.001425542
13 H : 0.000753785 -0.000057975 0.000157461
14 H : 0.004574935 0.000830987 -0.002544863
15 H : 0.008610109 -0.004258842 0.001589066
16 H : 0.001213402 -0.001807847 -0.000547589
17 H : -0.000243644 0.001059354 0.001885279
18 H : 0.003670832 0.005090779 0.000807726
19 H : -0.002431486 0.000201252 0.000997780
20 H : 0.000491363 0.004399050 -0.001232146
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000932766 -0.0000261206 0.0004256196
Norm of the Cartesian gradient ... 0.0334198801
RMS gradient ... 0.0043144880
MAX gradient ... 0.0117095833
-------
TIMINGS
-------
Total SCF gradient time .... 0.493 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.017 sec ( 3.5%)
RI-J Coulomb gradient .... 0.106 sec ( 21.4%)
XC gradient .... 0.339 sec ( 68.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.394893697 Eh
Current gradient norm .... 0.033419880 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 .... 0.949776496
Lowest eigenvalues of augmented Hessian:
-0.006035800 0.014258518 0.016021669 0.023257354 0.025398562
Length of the computed step .... 0.329476546
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013254
iter: 5 x= -0.007982 g= 8.080318 f(x)= 0.037451
iter: 10 x= -0.009614 g= 4.395730 f(x)= 0.000000
The output lambda is .... -0.009614 (10 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0304603850
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0583055047 RMS(Int)= 0.8951355111
Iter 5: RMS(Cart)= 0.0000000596 RMS(Int)= 0.0000000512
done
Storing new coordinates .... done
The predicted energy change is .... -0.003273823
Previously predicted energy change .... -0.012330446
Actually observed energy change .... -0.013160991
Ratio of predicted to observed change .... 1.067357243
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0131609909 0.0000050000 NO
RMS gradient 0.0027163026 0.0001000000 NO
MAX gradient 0.0080020404 0.0003000000 NO
RMS step 0.0304603850 0.0020000000 NO
MAX step 0.0904153237 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0119 Max(Angles) 2.29
Max(Dihed) 5.18 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) 1.3430 -0.003667 0.0038 1.3468
2. B(C 2,C 1) 1.5064 -0.002869 0.0048 1.5112
3. B(C 3,C 2) 1.5052 -0.008002 0.0119 1.5171
4. B(C 4,C 3) 1.3505 -0.003222 0.0026 1.3531
5. B(C 5,C 4) 1.5005 -0.006295 0.0098 1.5104
6. B(C 6,C 5) 1.5462 0.001389 -0.0012 1.5450
7. B(C 7,C 2) 1.5448 -0.004168 0.0083 1.5530
8. B(C 7,C 6) 1.5382 -0.000248 0.0014 1.5397
9. B(H 8,C 0) 1.0972 -0.001988 0.0037 1.1010
10. B(H 9,C 0) 1.0984 -0.002521 0.0048 1.1032
11. B(H 10,C 1) 1.1057 -0.000376 0.0008 1.1065
12. B(H 11,C 2) 1.1167 0.000477 -0.0011 1.1156
13. B(H 12,C 3) 1.1043 0.000388 -0.0008 1.1034
14. B(H 13,C 4) 1.1040 0.000116 -0.0003 1.1037
15. B(H 14,C 5) 1.1156 0.000863 -0.0017 1.1138
16. B(H 15,C 5) 1.1064 -0.001147 0.0023 1.1087
17. B(H 16,C 6) 1.1082 -0.000105 0.0002 1.1084
18. B(H 17,C 6) 1.1104 -0.000312 0.0008 1.1112
19. B(H 18,C 7) 1.1069 -0.000922 0.0019 1.1088
20. B(H 19,C 7) 1.1134 0.000266 -0.0005 1.1130
21. A(C 1,C 0,H 8) 119.85 -0.003163 0.80 120.64
22. A(H 8,C 0,H 9) 121.55 0.007620 -1.87 119.68
23. A(C 1,C 0,H 9) 118.60 -0.004456 1.07 119.68
24. A(C 0,C 1,H 10) 120.31 0.001962 -0.40 119.91
25. A(C 0,C 1,C 2) 124.84 -0.002605 0.51 125.35
26. A(C 2,C 1,H 10) 114.85 0.000646 -0.12 114.73
27. A(C 3,C 2,C 7) 109.62 0.001153 0.49 110.11
28. A(C 1,C 2,C 3) 111.35 -0.000061 -0.21 111.14
29. A(C 7,C 2,H 11) 106.53 -0.003262 1.20 107.72
30. A(C 1,C 2,C 7) 109.36 -0.003688 1.42 110.78
31. A(C 1,C 2,H 11) 108.75 0.002092 -0.88 107.87
32. A(C 3,C 2,H 11) 111.10 0.003524 -1.80 109.30
33. A(C 2,C 3,C 4) 124.66 0.000784 -0.01 124.65
34. A(C 4,C 3,H 12) 119.46 0.000275 -0.15 119.31
35. A(C 2,C 3,H 12) 115.87 -0.001039 0.15 116.03
36. A(C 5,C 4,H 13) 121.26 0.005410 -1.37 119.90
37. A(C 3,C 4,H 13) 116.13 -0.005087 1.03 117.16
38. A(C 3,C 4,C 5) 122.60 -0.000316 0.33 122.94
39. A(H 14,C 5,H 15) 109.65 0.003957 -2.07 107.59
40. A(C 6,C 5,H 15) 112.47 -0.001090 -0.12 112.35
41. A(C 4,C 5,H 15) 112.72 0.000920 -0.82 111.90
42. A(C 6,C 5,H 14) 105.16 -0.003648 1.83 106.99
43. A(C 4,C 5,H 14) 108.47 0.000356 0.26 108.73
44. A(C 4,C 5,C 6) 108.02 -0.000808 1.23 109.24
45. A(C 7,C 6,H 17) 108.75 -0.003327 0.46 109.22
46. A(C 5,C 6,H 17) 108.42 0.001550 -0.15 108.28
47. A(C 7,C 6,H 16) 111.81 -0.000473 0.06 111.87
48. A(C 5,C 6,H 16) 110.83 -0.000652 0.21 111.04
49. A(C 5,C 6,C 7) 106.27 -0.002658 2.01 108.28
50. A(H 16,C 6,H 17) 110.60 0.005251 -2.29 108.31
51. A(H 18,C 7,H 19) 107.66 0.006224 -1.60 106.06
52. A(C 2,C 7,C 6) 109.14 -0.003208 1.44 110.57
53. A(C 6,C 7,H 19) 108.54 -0.000272 0.13 108.67
54. A(C 2,C 7,H 19) 107.03 -0.004849 1.24 108.27
55. A(C 6,C 7,H 18) 112.58 0.000017 -0.18 112.40
56. A(C 2,C 7,H 18) 111.69 0.001910 -0.89 110.80
57. D(C 2,C 1,C 0,H 8) -179.72 0.000293 -0.03 -179.75
58. D(C 2,C 1,C 0,H 9) 0.05 0.000362 -0.05 -0.00
59. D(H 10,C 1,C 0,H 9) -179.70 -0.000507 0.14 -179.56
60. D(H 10,C 1,C 0,H 8) 0.53 -0.000577 0.16 0.69
61. D(C 3,C 2,C 1,H 10) 60.72 -0.000902 0.64 61.37
62. D(C 7,C 2,C 1,C 0) 119.66 -0.000665 -0.56 119.10
63. D(H 11,C 2,C 1,C 0) 3.70 0.004088 -2.28 1.42
64. D(C 3,C 2,C 1,C 0) -119.04 -0.001733 0.83 -118.21
65. D(C 7,C 2,C 1,H 10) -60.58 0.000166 -0.74 -61.32
66. D(C 4,C 3,C 2,H 11) 107.11 -0.002027 0.93 108.03
67. D(H 12,C 3,C 2,C 7) 170.76 -0.002056 0.44 171.20
68. D(H 12,C 3,C 2,C 1) 49.62 0.001843 -1.51 48.11
69. D(C 4,C 3,C 2,C 7) -10.37 -0.000855 0.22 -10.14
70. D(C 4,C 3,C 2,C 1) -131.51 0.003045 -1.72 -133.24
71. D(C 5,C 4,C 3,C 2) 0.31 -0.000759 -0.28 0.02
72. D(H 13,C 4,C 3,H 12) -0.15 -0.000241 -0.26 -0.41
73. D(H 13,C 4,C 3,C 2) -178.98 -0.001469 -0.04 -179.02
74. D(C 5,C 4,C 3,H 12) 179.14 0.000469 -0.50 178.64
75. D(H 14,C 5,C 4,H 13) -92.14 -0.004504 4.68 -87.47
76. D(H 14,C 5,C 4,C 3) 88.60 -0.005174 4.93 93.53
77. D(C 6,C 5,C 4,H 13) 154.36 -0.000017 1.84 156.20
78. D(H 15,C 5,C 4,C 3) -149.78 0.000674 1.90 -147.87
79. D(C 6,C 5,C 4,C 3) -24.89 -0.000687 2.10 -22.79
80. D(H 16,C 6,C 5,H 15) -54.91 -0.000146 -2.41 -57.32
81. D(H 16,C 6,C 5,H 14) 64.37 0.001769 -3.82 60.55
82. D(H 16,C 6,C 5,C 4) -179.95 0.000016 -2.16 -182.11
83. D(C 7,C 6,C 5,H 15) -176.58 0.002472 -3.77 -180.35
84. D(C 7,C 6,C 5,H 14) -57.30 0.004387 -5.18 -62.48
85. D(C 7,C 6,C 5,C 4) 58.38 0.002634 -3.52 54.86
86. D(C 6,C 7,C 2,C 3) 45.25 0.002977 -1.97 43.28
87. D(C 6,C 7,C 2,C 1) 167.58 0.001264 -1.07 166.52
88. D(H 18,C 7,C 6,H 17) -79.49 -0.004004 4.98 -74.51
89. D(H 18,C 7,C 6,H 16) 42.93 0.000015 2.44 45.37
90. D(C 2,C 7,C 6,H 17) 45.12 -0.003910 4.77 49.89
91. D(C 2,C 7,C 6,H 16) 167.54 0.000109 2.23 169.77
92. D(C 2,C 7,C 6,C 5) -71.41 -0.002672 3.73 -67.69
93. D(H 18,C 7,C 2,H 11) 50.08 -0.000942 -0.58 49.50
94. D(H 18,C 7,C 6,C 5) 163.98 -0.002767 3.93 167.91
95. D(H 18,C 7,C 2,C 3) 170.37 0.001999 -1.75 168.62
96. D(H 18,C 7,C 2,C 1) -67.29 0.000286 -0.85 -68.14
97. D(C 6,C 7,C 2,H 11) -75.05 0.000036 -0.79 -75.84
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.653 %)
Internal coordinates : 0.000 s ( 1.306 %)
B/P matrices and projection : 0.004 s (68.880 %)
Hessian update/contruction : 0.000 s ( 6.424 %)
Making the step : 0.001 s (17.129 %)
Converting the step to Cartesian: 0.000 s ( 1.125 %)
Storing new data : 0.000 s ( 0.327 %)
Checking convergence : 0.000 s ( 0.345 %)
Final printing : 0.000 s ( 3.756 %)
Total time : 0.006 s
Time for energy+gradient : 4.417 s
Time for complete geometry iter : 5.032 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.194090 -0.337399 0.308111
C 1.940173 0.020090 0.645543
C 0.724365 -0.112092 -0.242220
C 0.107476 1.244037 -0.529282
C -1.214392 1.520982 -0.442584
C -2.243464 0.490580 -0.041729
C -1.681930 -0.921032 -0.321844
C -0.330551 -1.050885 0.403952
H 4.024531 -0.210197 1.019652
H 3.390239 -0.765659 -0.689492
H 1.740240 0.456667 1.642447
H 1.051971 -0.578070 -1.201490
H 0.805836 2.036004 -0.849723
H -1.532297 2.547167 -0.695538
H -2.409887 0.562195 1.057252
H -3.218731 0.663568 -0.539892
H -2.398360 -1.704681 -0.003720
H -1.519821 -1.020158 -1.416659
H 0.036475 -2.096805 0.431972
H -0.465967 -0.744310 1.465245
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 6.035956 -0.637591 0.582245
1 C 6.0000 0 12.011 3.666396 0.037964 1.219900
2 C 6.0000 0 12.011 1.368851 -0.211823 -0.457730
3 C 6.0000 0 12.011 0.203101 2.350889 -1.000199
4 C 6.0000 0 12.011 -2.294868 2.874239 -0.836363
5 C 6.0000 0 12.011 -4.239532 0.927062 -0.078856
6 C 6.0000 0 12.011 -3.178386 -1.740499 -0.608197
7 C 6.0000 0 12.011 -0.624651 -1.985885 0.763359
8 H 1.0000 0 1.008 7.605261 -0.397214 1.926863
9 H 1.0000 0 1.008 6.406623 -1.446886 -1.302951
10 H 1.0000 0 1.008 3.288577 0.862975 3.103774
11 H 1.0000 0 1.008 1.987937 -1.092395 -2.270488
12 H 1.0000 0 1.008 1.522810 3.847490 -1.605744
13 H 1.0000 0 1.008 -2.895621 4.813449 -1.314376
14 H 1.0000 0 1.008 -4.554027 1.062394 1.997916
15 H 1.0000 0 1.008 -6.082520 1.253962 -1.020248
16 H 1.0000 0 1.008 -4.532243 -3.221379 -0.007030
17 H 1.0000 0 1.008 -2.872046 -1.927820 -2.677098
18 H 1.0000 0 1.008 0.068928 -3.962386 0.816309
19 H 1.0000 0 1.008 -0.880550 -1.406543 2.768911
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.346835680337 0.00000000 0.00000000
C 2 1 0 1.511220056199 125.35376890 0.00000000
C 3 2 1 1.517247891549 111.10457594 241.75984328
C 4 3 2 1.353347933412 124.60475576 226.78604015
C 5 4 3 1.510430930128 122.87871545 0.03187161
C 6 5 4 1.544808854109 109.12279180 337.20191158
C 7 6 5 1.539437047246 108.10023635 54.83762936
H 1 2 3 1.100955313672 120.64149653 180.25139307
H 1 2 3 1.103219305671 119.67762632 0.00000000
H 2 1 3 1.106521291952 119.91155058 180.43325972
H 3 2 1 1.115643722521 107.78198406 1.44918096
H 4 3 2 1.103449602393 116.04806366 48.12598348
H 5 4 3 1.103678329386 117.18902550 180.98791174
H 6 5 4 1.113815173090 108.65045673 93.50913536
H 6 5 4 1.108709958407 111.93928359 212.15680757
H 7 6 5 1.108413000855 111.04186720 177.90148396
H 7 6 5 1.111182336561 108.25228989 296.66127608
H 8 7 6 1.108801769787 112.46110086 167.93309895
H 8 7 6 1.112953897959 108.63506442 50.89318278
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.545150583231 0.00000000 0.00000000
C 2 1 0 2.855792034305 125.35376890 0.00000000
C 3 2 1 2.867182992298 111.10457594 241.75984328
C 4 3 2 2.557456958056 124.60475576 226.78604015
C 5 4 3 2.854300802147 122.87871545 0.03187161
C 6 5 4 2.919265663522 109.12279180 337.20191158
C 7 6 5 2.909114419707 108.10023635 54.83762936
H 1 2 3 2.080504028526 120.64149653 180.25139307
H 1 2 3 2.084782353372 119.67762632 0.00000000
H 2 1 3 2.091022203142 119.91155058 180.43325972
H 3 2 1 2.108261098594 107.78198406 1.44918096
H 4 3 2 2.085217551108 116.04806366 48.12598348
H 5 4 3 2.085649782483 117.18902550 180.98791174
H 6 5 4 2.104805640947 108.65045673 93.50913536
H 6 5 4 2.095158183340 111.93928359 212.15680757
H 7 6 5 2.094597014893 111.04186720 177.90148396
H 7 6 5 2.099830300951 108.25228989 296.66127608
H 8 7 6 2.095331681704 112.46110086 167.93309895
H 8 7 6 2.103178066822 108.63506442 50.89318278
************************************************************
* 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 ... 20
Number of basis functions ... 172
Number of shells ... 84
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 ... 524
# of shells in Aux-J ... 180
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 = 84
=> 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 ... 3570
Shell pairs after pre-screening ... 3363
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8735
la=0 lb=0: 1121 shell pairs
la=1 lb=0: 1258 shell pairs
la=1 lb=1: 381 shell pairs
la=2 lb=0: 360 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 33 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.85
MB left = 4088.15
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 358.000473370723 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.122e-04
Time for diagonalization ... 0.002 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 ... 0.003 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 ... 86393
Total number of batches ... 1361
Average number of points per batch ... 63
Average number of grid points per atom ... 4320
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.3780587116606284 0.00e+00 7.32e-04 5.60e-03 1.75e-02 0.700 0.1
2 -311.3787080166914620 -6.49e-04 6.62e-04 5.07e-03 1.35e-02 0.700 0.1
***Turning on AO-DIIS***
3 -311.3792029480468955 -4.95e-04 5.06e-04 3.82e-03 9.80e-03 0.700 0.1
4 -311.3795529915513498 -3.50e-04 1.24e-03 9.16e-03 6.96e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -311.3803725975402585 -8.20e-04 4.65e-05 2.22e-04 1.06e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -311.3803729647036107 -3.67e-07 3.94e-05 1.91e-04 4.06e-05 0.1
7 -311.3803729602408339 4.46e-09 1.81e-05 1.42e-04 4.29e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.38037308172625 Eh -8473.09072 eV
Components:
Nuclear Repulsion : 358.00047337072294 Eh 9741.68814 eV
Electronic Energy : -669.38084645244908 Eh -18214.77885 eV
One Electron Energy: -1127.89059661800479 Eh -30691.46346 eV
Two Electron Energy: 458.50975016555566 Eh 12476.68460 eV
Virial components:
Potential Energy : -618.88156442804348 Eh -16840.62353 eV
Kinetic Energy : 307.50119134631717 Eh 8367.53281 eV
Virial Ratio : 2.01261517628086
DFT components:
N(Alpha) : 30.000047257701 electrons
N(Beta) : 30.000047257701 electrons
N(Total) : 60.000094515402 electrons
E(X) : -45.322272961934 Eh
E(C) : -1.966267095465 Eh
E(XC) : -47.288540057399 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.4628e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4220e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.8107e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0606e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.2945e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.0037e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018603024
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.398976105403
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000503883 -0.000069945 0.000047383
2 C : 0.000428720 -0.000010187 0.000165342
3 C : 0.000179835 -0.000052697 -0.000061733
4 C : 0.000027911 0.000363815 -0.000166270
5 C : -0.000249315 0.000394380 -0.000113792
6 C : -0.000405243 0.000077247 0.000029002
7 C : -0.000310338 -0.000263810 -0.000061793
8 C : -0.000101537 -0.000321466 0.000126854
9 H : 0.000078169 -0.000006858 0.000017802
10 H : 0.000116178 -0.000022389 -0.000006489
11 H : 0.000117407 0.000012867 0.000083008
12 H : 0.000076003 -0.000026402 -0.000047432
13 H : 0.000024495 0.000139448 -0.000062311
14 H : -0.000042681 0.000123221 -0.000027373
15 H : -0.000114800 0.000028916 0.000032942
16 H : -0.000110043 0.000025969 -0.000012465
17 H : -0.000086411 -0.000090593 0.000000701
18 H : -0.000080095 -0.000071866 -0.000040369
19 H : -0.000023798 -0.000148889 0.000027851
20 H : -0.000028340 -0.000080762 0.000069142
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 ... 0.0012479715
RMS gradient ... 0.0001611124
MAX gradient ... 0.0005038832
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.007003184 -0.001657489 -0.001852358
2 C : -0.001044637 -0.000462922 0.002146122
3 C : 0.002625239 0.004954833 -0.006241375
4 C : 0.002055523 0.000005901 0.003108238
5 C : -0.005357226 -0.000889515 0.000307054
6 C : -0.007733013 0.005619442 0.000838432
7 C : -0.000872156 -0.006700252 -0.003720151
8 C : 0.001574315 -0.001695043 0.003181068
9 H : -0.001642265 0.001071508 0.002173278
10 H : -0.003225170 0.000236089 -0.001037437
11 H : -0.000665578 0.000096050 -0.000189623
12 H : -0.000609512 -0.002158738 0.001063230
13 H : 0.000021173 -0.000085182 -0.000044778
14 H : 0.002837031 0.000454031 -0.001844380
15 H : 0.005066302 -0.002508070 0.000098522
16 H : -0.000074249 -0.000652121 0.000462793
17 H : -0.000329745 0.000560332 -0.000384869
18 H : 0.001378831 0.003095792 0.000404226
19 H : -0.001162744 -0.000195558 0.002158677
20 H : 0.000154696 0.000910914 -0.000626671
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000549512 -0.0000688383 0.0002110508
Norm of the Cartesian gradient ... 0.0207989234
RMS gradient ... 0.0026851295
MAX gradient ... 0.0077330126
-------
TIMINGS
-------
Total SCF gradient time .... 0.495 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.017 sec ( 3.4%)
RI-J Coulomb gradient .... 0.106 sec ( 21.4%)
XC gradient .... 0.340 sec ( 68.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.398976105 Eh
Current gradient norm .... 0.020798923 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 .... 0.945552209
Lowest eigenvalues of augmented Hessian:
-0.002931885 0.014250315 0.015702470 0.019710944 0.024843522
Length of the computed step .... 0.344212046
The final length of the internal step .... 0.344212046
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0349494381
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0552243151 RMS(Int)= 0.0351946947
Iter 5: RMS(Cart)= 0.0000000954 RMS(Int)= 0.0000000821
done
Storing new coordinates .... done
The predicted energy change is .... -0.001639630
Previously predicted energy change .... -0.003273823
Actually observed energy change .... -0.004082408
Ratio of predicted to observed change .... 1.246985206
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0040824083 0.0000050000 NO
RMS gradient 0.0013421496 0.0001000000 NO
MAX gradient 0.0043703034 0.0003000000 NO
RMS step 0.0349494381 0.0020000000 NO
MAX step 0.1039202342 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0068 Max(Angles) 1.90
Max(Dihed) 5.95 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) 1.3468 0.002264 -0.0011 1.3457
2. B(C 2,C 1) 1.5112 0.001003 -0.0003 1.5109
3. B(C 3,C 2) 1.5172 -0.000801 0.0039 1.5211
4. B(C 4,C 3) 1.3533 0.002495 -0.0025 1.3508
5. B(C 5,C 4) 1.5104 0.000488 0.0018 1.5122
6. B(C 6,C 5) 1.5448 0.003599 -0.0068 1.5380
7. B(C 7,C 2) 1.5530 0.002775 -0.0028 1.5501
8. B(C 7,C 6) 1.5394 0.003277 -0.0054 1.5340
9. B(H 8,C 0) 1.1010 0.000288 0.0007 1.1016
10. B(H 9,C 0) 1.1032 0.000276 0.0010 1.1042
11. B(H 10,C 1) 1.1065 -0.000014 0.0003 1.1068
12. B(H 11,C 2) 1.1156 -0.000191 0.0002 1.1159
13. B(H 12,C 3) 1.1034 -0.000034 -0.0001 1.1033
14. B(H 13,C 4) 1.1037 0.000028 -0.0001 1.1036
15. B(H 14,C 5) 1.1138 -0.000820 0.0017 1.1155
16. B(H 15,C 5) 1.1087 -0.000245 0.0014 1.1101
17. B(H 16,C 6) 1.1084 -0.000294 0.0009 1.1093
18. B(H 17,C 6) 1.1112 -0.000474 0.0014 1.1126
19. B(H 18,C 7) 1.1088 -0.000146 0.0010 1.1098
20. B(H 19,C 7) 1.1130 -0.000366 0.0007 1.1137
21. A(C 1,C 0,H 8) 120.64 -0.001682 0.74 121.38
22. A(H 8,C 0,H 9) 119.68 0.004370 -1.82 117.86
23. A(C 1,C 0,H 9) 119.68 -0.002688 1.08 120.75
24. A(C 0,C 1,H 10) 119.91 0.000871 -0.35 119.57
25. A(C 0,C 1,C 2) 125.35 -0.000285 0.22 125.57
26. A(C 2,C 1,H 10) 114.73 -0.000585 0.13 114.86
27. A(C 3,C 2,C 7) 110.05 -0.000383 0.70 110.75
28. A(C 1,C 2,C 3) 111.10 0.000242 -0.32 110.78
29. A(C 7,C 2,H 11) 107.74 -0.001246 0.94 108.68
30. A(C 1,C 2,C 7) 110.79 -0.000703 0.77 111.56
31. A(C 1,C 2,H 11) 107.78 0.000289 -0.53 107.25
32. A(C 3,C 2,H 11) 109.27 0.001813 -1.55 107.72
33. A(C 2,C 3,C 4) 124.60 0.000891 -0.21 124.40
34. A(C 4,C 3,H 12) 119.33 -0.000372 0.04 119.37
35. A(C 2,C 3,H 12) 116.05 -0.000514 0.16 116.21
36. A(C 5,C 4,H 13) 119.93 0.003192 -1.34 118.58
37. A(C 3,C 4,H 13) 117.19 -0.003345 1.13 118.32
38. A(C 3,C 4,C 5) 122.88 0.000154 0.21 123.09
39. A(H 14,C 5,H 15) 107.57 0.001750 -1.82 105.75
40. A(C 6,C 5,H 15) 112.39 0.000118 -0.53 111.86
41. A(C 4,C 5,H 15) 111.94 0.000790 -1.06 110.88
42. A(C 6,C 5,H 14) 106.98 -0.002109 1.90 108.88
43. A(C 4,C 5,H 14) 108.65 0.000096 0.36 109.01
44. A(C 4,C 5,C 6) 109.12 -0.000741 1.37 110.49
45. A(C 7,C 6,H 17) 109.20 -0.001065 0.31 109.51
46. A(C 5,C 6,H 17) 108.25 -0.000001 0.29 108.54
47. A(C 7,C 6,H 16) 111.87 0.000139 -0.40 111.47
48. A(C 5,C 6,H 16) 111.04 -0.000545 -0.03 111.01
49. A(C 5,C 6,C 7) 108.10 -0.000671 1.81 109.91
50. A(H 16,C 6,H 17) 108.30 0.002111 -1.87 106.43
51. A(H 18,C 7,H 19) 106.02 0.001361 -0.75 105.27
52. A(C 2,C 7,C 6) 110.43 -0.000795 1.12 111.55
53. A(C 6,C 7,H 19) 108.64 -0.000160 0.20 108.83
54. A(C 2,C 7,H 19) 108.23 -0.001196 0.81 109.04
55. A(C 6,C 7,H 18) 112.46 0.000098 -0.36 112.10
56. A(C 2,C 7,H 18) 110.85 0.000701 -1.00 109.85
57. D(C 2,C 1,C 0,H 8) -179.75 0.000215 -0.15 -179.89
58. D(C 2,C 1,C 0,H 9) 0.00 0.000191 -0.08 -0.08
59. D(H 10,C 1,C 0,H 9) -179.57 -0.000100 -0.12 -179.69
60. D(H 10,C 1,C 0,H 8) 0.68 -0.000076 -0.18 0.50
61. D(C 3,C 2,C 1,H 10) 61.35 -0.000544 0.43 61.78
62. D(C 7,C 2,C 1,C 0) 119.10 -0.000012 -0.82 118.29
63. D(H 11,C 2,C 1,C 0) 1.45 0.001714 -2.06 -0.61
64. D(C 3,C 2,C 1,C 0) -118.24 -0.000827 0.40 -117.84
65. D(C 7,C 2,C 1,H 10) -61.31 0.000271 -0.78 -62.09
66. D(C 4,C 3,C 2,H 11) 107.99 -0.000878 0.73 108.72
67. D(H 12,C 3,C 2,C 7) 171.21 -0.000497 -0.40 170.81
68. D(H 12,C 3,C 2,C 1) 48.13 0.000500 -1.64 46.49
69. D(C 4,C 3,C 2,C 7) -10.13 -0.000223 0.08 -10.05
70. D(C 4,C 3,C 2,C 1) -133.21 0.000774 -1.16 -134.38
71. D(C 5,C 4,C 3,C 2) 0.03 -0.000259 -0.75 -0.72
72. D(H 13,C 4,C 3,H 12) -0.39 -0.000123 -0.33 -0.72
73. D(H 13,C 4,C 3,C 2) -179.01 -0.000405 -0.82 -179.84
74. D(C 5,C 4,C 3,H 12) 178.65 0.000022 -0.26 178.39
75. D(H 14,C 5,C 4,H 13) -87.47 -0.002884 5.95 -81.52
76. D(H 14,C 5,C 4,C 3) 93.51 -0.002972 5.85 99.36
77. D(C 6,C 5,C 4,H 13) 156.22 -0.000017 2.84 159.06
78. D(H 15,C 5,C 4,C 3) -147.84 -0.000269 3.13 -144.71
79. D(C 6,C 5,C 4,C 3) -22.80 -0.000105 2.74 -20.06
80. D(H 16,C 6,C 5,H 15) -57.31 0.000642 -3.89 -61.20
81. D(H 16,C 6,C 5,H 14) 60.53 0.001520 -5.19 55.34
82. D(H 16,C 6,C 5,C 4) 177.90 0.000088 -3.18 174.72
83. D(C 7,C 6,C 5,H 15) 179.62 0.001269 -4.57 175.05
84. D(C 7,C 6,C 5,H 14) -62.53 0.002146 -5.88 -68.41
85. D(C 7,C 6,C 5,C 4) 54.84 0.000715 -3.86 50.98
86. D(C 6,C 7,C 2,C 3) 43.25 0.000915 -1.55 41.70
87. D(C 6,C 7,C 2,C 1) 166.51 0.000475 -0.98 165.54
88. D(H 18,C 7,C 6,H 17) -74.50 -0.002539 5.86 -68.64
89. D(H 18,C 7,C 6,H 16) 45.37 -0.000519 3.46 48.83
90. D(C 2,C 7,C 6,H 17) 49.90 -0.002151 5.16 55.07
91. D(C 2,C 7,C 6,H 16) 169.77 -0.000131 2.76 172.53
92. D(C 2,C 7,C 6,C 5) -67.66 -0.001185 3.70 -63.96
93. D(H 18,C 7,C 2,H 11) 49.51 -0.000258 -0.97 48.54
94. D(H 18,C 7,C 6,C 5) 167.93 -0.001573 4.40 172.33
95. D(H 18,C 7,C 2,C 3) 168.57 0.000970 -1.89 166.68
96. D(H 18,C 7,C 2,C 1) -68.16 0.000530 -1.31 -69.48
97. D(C 6,C 7,C 2,H 11) -75.81 -0.000313 -0.63 -76.44
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.851 %)
Internal coordinates : 0.000 s ( 1.232 %)
B/P matrices and projection : 0.002 s (44.858 %)
Hessian update/contruction : 0.000 s (11.069 %)
Making the step : 0.001 s (24.154 %)
Converting the step to Cartesian: 0.000 s ( 1.322 %)
Storing new data : 0.000 s ( 0.471 %)
Checking convergence : 0.000 s ( 0.426 %)
Final printing : 0.001 s (15.572 %)
Total time : 0.004 s
Time for energy+gradient : 4.092 s
Time for complete geometry iter : 4.719 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.199260 -0.334581 0.301540
C 1.947970 0.021484 0.645813
C 0.724040 -0.111135 -0.230063
C 0.114344 1.253095 -0.515888
C -1.205761 1.529859 -0.437618
C -2.244114 0.495130 -0.066098
C -1.690584 -0.922100 -0.289481
C -0.327360 -1.060382 0.399576
H 4.043662 -0.208529 0.997742
H 3.410003 -0.767167 -0.692300
H 1.759860 0.458079 1.645304
H 1.059307 -0.543405 -1.202666
H 0.817321 2.047843 -0.818355
H -1.540867 2.555457 -0.669398
H -2.503619 0.614768 1.012157
H -3.189128 0.663456 -0.623775
H -2.406708 -1.690404 0.067398
H -1.572049 -1.087066 -1.383353
H 0.047438 -2.104784 0.380968
H -0.443017 -0.809615 1.478496
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 6.045725 -0.632267 0.569829
1 C 6.0000 0 12.011 3.681130 0.040598 1.220410
2 C 6.0000 0 12.011 1.368238 -0.210015 -0.434756
3 C 6.0000 0 12.011 0.216079 2.368007 -0.974886
4 C 6.0000 0 12.011 -2.278558 2.891015 -0.826978
5 C 6.0000 0 12.011 -4.240761 0.935660 -0.124906
6 C 6.0000 0 12.011 -3.194741 -1.742516 -0.547039
7 C 6.0000 0 12.011 -0.618620 -2.003831 0.755088
8 H 1.0000 0 1.008 7.641413 -0.394063 1.885459
9 H 1.0000 0 1.008 6.443971 -1.449735 -1.308257
10 H 1.0000 0 1.008 3.325653 0.865645 3.109174
11 H 1.0000 0 1.008 2.001800 -1.026887 -2.272709
12 H 1.0000 0 1.008 1.544513 3.869862 -1.546467
13 H 1.0000 0 1.008 -2.911817 4.829113 -1.264980
14 H 1.0000 0 1.008 -4.731154 1.161743 1.912700
15 H 1.0000 0 1.008 -6.026578 1.253751 -1.178764
16 H 1.0000 0 1.008 -4.548020 -3.194400 0.127364
17 H 1.0000 0 1.008 -2.970743 -2.054258 -2.614159
18 H 1.0000 0 1.008 0.089645 -3.977466 0.719926
19 H 1.0000 0 1.008 -0.837180 -1.529951 2.793952
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.345745731317 0.00000000 0.00000000
C 2 1 0 1.510877939151 125.56962319 0.00000000
C 3 2 1 1.521364284160 110.78406938 242.13734705
C 4 3 2 1.351074629959 124.35897521 225.63318363
C 5 4 3 1.512239722781 123.02204445 359.29627933
C 6 5 4 1.537802085340 110.34968907 339.93364239
C 7 6 5 1.533721250908 109.74076773 50.97264631
H 1 2 3 1.101635086984 121.38268081 180.10611040
H 1 2 3 1.104201583244 120.75504436 359.91818907
H 2 1 3 1.106789333000 119.56592190 180.39411403
H 3 2 1 1.115892959573 107.21092667 359.39523905
H 4 3 2 1.103307301626 116.23755960 46.49344628
H 5 4 3 1.103570473954 118.35300780 180.16274983
H 6 5 4 1.115477201994 108.89467690 99.34425935
H 6 5 4 1.110130433238 110.93695219 215.31839942
H 7 6 5 1.109273435296 111.05136243 174.73308946
H 7 6 5 1.112574721927 108.53100599 291.35844206
H 8 7 6 1.109773368243 112.17883620 172.33522783
H 8 7 6 1.113700638019 108.82231153 56.27824920
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.543090878083 0.00000000 0.00000000
C 2 1 0 2.855145526780 125.56962319 0.00000000
C 3 2 1 2.874961846992 110.78406938 242.13734705
C 4 3 2 2.553161037112 124.35897521 225.63318363
C 5 4 3 2.857718924893 123.02204445 359.29627933
C 6 5 4 2.906024789465 110.34968907 339.93364239
C 7 6 5 2.898313129991 109.74076773 50.97264631
H 1 2 3 2.081788613918 121.38268081 180.10611040
H 1 2 3 2.086638588974 120.75504436 359.91818907
H 2 1 3 2.091528727316 119.56592190 180.39411403
H 3 2 1 2.108732088363 107.21092667 359.39523905
H 4 3 2 2.084948641629 116.23755960 46.49344628
H 5 4 3 2.085445965254 118.35300780 180.16274983
H 6 5 4 2.107946420401 108.89467690 99.34425935
H 6 5 4 2.097842491752 110.93695219 215.31839942
H 7 6 5 2.096223000344 111.05136243 174.73308946
H 7 6 5 2.102461527966 108.53100599 291.35844206
H 8 7 6 2.097167736698 112.17883620 172.33522783
H 8 7 6 2.104589201029 108.82231153 56.27824920
************************************************************
* 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 ... 20
Number of basis functions ... 172
Number of shells ... 84
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 ... 524
# of shells in Aux-J ... 180
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 = 84
=> 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 ... 3570
Shell pairs after pre-screening ... 3361
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8723
la=0 lb=0: 1120 shell pairs
la=1 lb=0: 1258 shell pairs
la=1 lb=1: 380 shell pairs
la=2 lb=0: 360 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 33 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.84
MB left = 4088.16
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.446236992177 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.932e-04
Time for diagonalization ... 0.002 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 ... 0.003 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 ... 86416
Total number of batches ... 1358
Average number of points per batch ... 63
Average number of grid points per atom ... 4321
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.3799738429196964 0.00e+00 6.94e-04 6.32e-03 2.02e-02 0.700 0.1
2 -311.3806540599246659 -6.80e-04 6.32e-04 5.73e-03 1.57e-02 0.700 0.1
***Turning on AO-DIIS***
3 -311.3811746205115583 -5.21e-04 4.86e-04 4.33e-03 1.14e-02 0.700 0.1
4 -311.3815433318262080 -3.69e-04 1.19e-03 1.04e-02 8.07e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -311.3824066247935320 -8.63e-04 4.35e-05 2.25e-04 1.24e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -311.3824070102872952 -3.85e-07 3.58e-05 1.90e-04 4.06e-05 0.1
7 -311.3824070633598353 -5.31e-08 1.55e-05 1.01e-04 2.56e-05 0.1
8 -311.3824071059207768 -4.26e-08 1.07e-05 5.36e-05 1.45e-05 0.1
9 -311.3824071142909702 -8.37e-09 5.16e-06 5.62e-05 1.63e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.38240711195732 Eh -8473.14606 eV
Components:
Nuclear Repulsion : 357.44623699217681 Eh 9726.60660 eV
Electronic Energy : -668.82864410413413 Eh -18199.75266 eV
One Electron Energy: -1126.78787669444318 Eh -30661.45692 eV
Two Electron Energy: 457.95923259030911 Eh 12461.70426 eV
Virial components:
Potential Energy : -618.88236891342649 Eh -16840.64542 eV
Kinetic Energy : 307.49996180146911 Eh 8367.49936 eV
Virial Ratio : 2.01262583997651
DFT components:
N(Alpha) : 30.000023580011 electrons
N(Beta) : 30.000023580011 electrons
N(Total) : 60.000047160022 electrons
E(X) : -45.322856049758 Eh
E(C) : -1.965889113992 Eh
E(XC) : -47.288745163750 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 8.3702e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.6172e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.1574e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2445e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6335e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.1416e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018531250
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.400938362382
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000502646 -0.000069627 0.000045410
2 C : 0.000425109 -0.000008909 0.000163142
3 C : 0.000180732 -0.000051067 -0.000058558
4 C : 0.000033217 0.000368806 -0.000163147
5 C : -0.000247764 0.000400038 -0.000113798
6 C : -0.000408480 0.000081270 0.000019163
7 C : -0.000313925 -0.000268238 -0.000055386
8 C : -0.000097216 -0.000330367 0.000124250
9 H : 0.000078126 -0.000007004 0.000017329
10 H : 0.000115591 -0.000022504 -0.000007355
11 H : 0.000115788 0.000012907 0.000082557
12 H : 0.000076523 -0.000024090 -0.000047242
13 H : 0.000023720 0.000138464 -0.000059907
14 H : -0.000042393 0.000121539 -0.000025891
15 H : -0.000114269 0.000031126 0.000033328
16 H : -0.000108496 0.000025674 -0.000015436
17 H : -0.000085624 -0.000089081 0.000004264
18 H : -0.000081406 -0.000076329 -0.000041119
19 H : -0.000024475 -0.000147727 0.000025072
20 H : -0.000027406 -0.000084882 0.000073323
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 ... 0.0012525263
RMS gradient ... 0.0001617004
MAX gradient ... 0.0005026459
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.003139494 -0.000456135 -0.000410718
2 C : -0.000212252 0.000000349 0.000261514
3 C : 0.001714962 -0.000121423 -0.001513918
4 C : 0.001266026 0.001034215 0.000853121
5 C : -0.001426354 0.001308844 -0.000480783
6 C : -0.004484267 0.000781480 -0.000720596
7 C : 0.000635551 -0.002301853 0.000887367
8 C : -0.000847316 0.000141955 0.000157892
9 H : -0.000204967 0.000296790 0.000900785
10 H : -0.000909220 -0.000121136 -0.000814149
11 H : -0.000419461 0.000146267 -0.000070284
12 H : 0.000246911 0.000116438 0.000312226
13 H : -0.000298767 0.000135894 -0.000153200
14 H : 0.001141383 0.000122165 -0.000957515
15 H : 0.001936986 -0.000819224 0.000278415
16 H : -0.000416116 0.000132159 0.000988855
17 H : -0.000355737 -0.000118933 -0.001543811
18 H : -0.000263034 0.000880049 -0.000074257
19 H : -0.000076851 -0.000225798 0.001973923
20 H : -0.000166970 -0.000932104 0.000125132
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001963586 0.0001456597 0.0000780434
Norm of the Cartesian gradient ... 0.0083999066
RMS gradient ... 0.0010844233
MAX gradient ... 0.0044842672
-------
TIMINGS
-------
Total SCF gradient time .... 0.495 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.017 sec ( 3.4%)
RI-J Coulomb gradient .... 0.105 sec ( 21.2%)
XC gradient .... 0.341 sec ( 68.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.400938362 Eh
Current gradient norm .... 0.008399907 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 .... 0.971710007
Lowest eigenvalues of augmented Hessian:
-0.000830346 0.011932395 0.014284146 0.017276067 0.024800043
Length of the computed step .... 0.243053155
The final length of the internal step .... 0.243053155
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0246783088
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0369274310 RMS(Int)= 0.6369145084
Iter 5: RMS(Cart)= 0.0000000093 RMS(Int)= 0.0000000080
done
Storing new coordinates .... done
The predicted energy change is .... -0.000439699
Previously predicted energy change .... -0.001639630
Actually observed energy change .... -0.001962257
Ratio of predicted to observed change .... 1.196767864
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0019622570 0.0000050000 NO
RMS gradient 0.0007374585 0.0001000000 NO
MAX gradient 0.0028294727 0.0003000000 NO
RMS step 0.0246783088 0.0020000000 NO
MAX step 0.0747985378 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0055 Max(Angles) 1.02
Max(Dihed) 4.29 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3457 0.002039 -0.0020 1.3438
2. B(C 2,C 1) 1.5109 0.001043 -0.0015 1.5094
3. B(C 3,C 2) 1.5214 0.001346 -0.0015 1.5199
4. B(C 4,C 3) 1.3511 0.001730 -0.0024 1.3487
5. B(C 5,C 4) 1.5122 0.002253 -0.0026 1.5096
6. B(C 6,C 5) 1.5378 0.001946 -0.0045 1.5333
7. B(C 7,C 2) 1.5501 0.002829 -0.0055 1.5446
8. B(C 7,C 6) 1.5337 0.001667 -0.0037 1.5300
9. B(H 8,C 0) 1.1016 0.000447 -0.0004 1.1012
10. B(H 9,C 0) 1.1042 0.000605 -0.0006 1.1036
11. B(H 10,C 1) 1.1068 0.000066 -0.0000 1.1068
12. B(H 11,C 2) 1.1159 -0.000244 0.0006 1.1165
13. B(H 12,C 3) 1.1033 -0.000050 0.0000 1.1033
14. B(H 13,C 4) 1.1036 -0.000032 0.0000 1.1036
15. B(H 14,C 5) 1.1155 -0.000270 0.0008 1.1163
16. B(H 15,C 5) 1.1101 -0.000122 0.0008 1.1109
17. B(H 16,C 6) 1.1093 -0.000187 0.0006 1.1099
18. B(H 17,C 6) 1.1126 -0.000082 0.0005 1.1131
19. B(H 18,C 7) 1.1098 0.000154 0.0000 1.1098
20. B(H 19,C 7) 1.1137 -0.000074 0.0003 1.1140
21. A(C 1,C 0,H 8) 121.38 -0.000452 0.35 121.73
22. A(H 8,C 0,H 9) 117.86 0.001336 -0.89 116.98
23. A(C 1,C 0,H 9) 120.76 -0.000885 0.54 121.29
24. A(C 0,C 1,H 10) 119.57 0.000192 -0.16 119.40
25. A(C 0,C 1,C 2) 125.57 0.000526 -0.03 125.54
26. A(C 2,C 1,H 10) 114.86 -0.000718 0.19 115.05
27. A(C 3,C 2,C 7) 110.71 -0.000627 0.39 111.10
28. A(C 1,C 2,C 3) 110.78 0.000080 -0.20 110.59
29. A(C 7,C 2,H 11) 108.70 0.000161 0.26 108.96
30. A(C 1,C 2,C 7) 111.58 0.000634 0.01 111.58
31. A(C 1,C 2,H 11) 107.21 -0.000500 -0.05 107.16
32. A(C 3,C 2,H 11) 107.70 0.000249 -0.49 107.21
33. A(C 2,C 3,C 4) 124.36 0.000464 -0.16 124.20
34. A(C 4,C 3,H 12) 119.40 -0.000574 0.14 119.54
35. A(C 2,C 3,H 12) 116.24 0.000108 0.03 116.26
36. A(C 5,C 4,H 13) 118.62 0.001251 -0.76 117.86
37. A(C 3,C 4,H 13) 118.35 -0.001407 0.61 118.96
38. A(C 3,C 4,C 5) 123.02 0.000155 0.15 123.17
39. A(H 14,C 5,H 15) 105.74 0.000200 -0.80 104.94
40. A(C 6,C 5,H 15) 111.91 0.000636 -0.60 111.31
41. A(C 4,C 5,H 15) 110.94 0.000297 -0.72 110.22
42. A(C 6,C 5,H 14) 108.84 -0.000683 1.02 109.87
43. A(C 4,C 5,H 14) 108.89 -0.000011 0.25 109.15
44. A(C 4,C 5,C 6) 110.35 -0.000448 0.89 111.24
45. A(C 7,C 6,H 17) 109.49 0.000483 -0.01 109.48
46. A(C 5,C 6,H 17) 108.53 -0.000517 0.33 108.86
47. A(C 7,C 6,H 16) 111.52 0.000272 -0.50 111.02
48. A(C 5,C 6,H 16) 111.05 -0.000148 -0.21 110.84
49. A(C 5,C 6,C 7) 109.74 0.000079 0.97 110.71
50. A(H 16,C 6,H 17) 106.40 -0.000189 -0.59 105.81
51. A(H 18,C 7,H 19) 105.26 -0.001338 0.22 105.48
52. A(C 2,C 7,C 6) 111.42 0.000296 0.43 111.85
53. A(C 6,C 7,H 19) 108.82 -0.000117 0.16 108.99
54. A(C 2,C 7,H 19) 109.03 0.001008 0.08 109.10
55. A(C 6,C 7,H 18) 112.18 0.000195 -0.38 111.80
56. A(C 2,C 7,H 18) 109.90 -0.000098 -0.53 109.37
57. D(C 2,C 1,C 0,H 8) -179.89 0.000037 -0.07 -179.96
58. D(C 2,C 1,C 0,H 9) -0.08 -0.000011 0.02 -0.06
59. D(H 10,C 1,C 0,H 9) -179.69 0.000081 -0.18 -179.86
60. D(H 10,C 1,C 0,H 8) 0.50 0.000129 -0.27 0.23
61. D(C 3,C 2,C 1,H 10) 61.76 -0.000120 -0.03 61.73
62. D(C 7,C 2,C 1,C 0) 118.30 0.000262 -0.61 117.69
63. D(H 11,C 2,C 1,C 0) -0.60 0.000015 -0.90 -1.50
64. D(C 3,C 2,C 1,C 0) -117.86 -0.000034 -0.21 -118.08
65. D(C 7,C 2,C 1,H 10) -62.08 0.000176 -0.43 -62.50
66. D(C 4,C 3,C 2,H 11) 108.68 0.000165 -0.07 108.61
67. D(H 12,C 3,C 2,C 7) 170.82 0.000288 -0.98 169.85
68. D(H 12,C 3,C 2,C 1) 46.49 -0.000135 -1.14 45.35
69. D(C 4,C 3,C 2,C 7) -10.04 0.000177 -0.32 -10.35
70. D(C 4,C 3,C 2,C 1) -134.37 -0.000246 -0.48 -134.85
71. D(C 5,C 4,C 3,C 2) -0.70 0.000031 -0.84 -1.55
72. D(H 13,C 4,C 3,H 12) -0.72 -0.000025 -0.18 -0.91
73. D(H 13,C 4,C 3,C 2) -179.84 0.000083 -0.86 -180.70
74. D(C 5,C 4,C 3,H 12) 178.41 -0.000078 -0.16 178.25
75. D(H 14,C 5,C 4,H 13) -81.52 -0.001230 4.29 -77.24
76. D(H 14,C 5,C 4,C 3) 99.34 -0.001156 4.26 103.60
77. D(C 6,C 5,C 4,H 13) 159.06 -0.000117 2.42 161.49
78. D(H 15,C 5,C 4,C 3) -144.68 -0.000751 3.02 -141.66
79. D(C 6,C 5,C 4,C 3) -20.07 -0.000042 2.39 -17.67
80. D(H 16,C 6,C 5,H 15) -61.21 0.000835 -3.55 -64.76
81. D(H 16,C 6,C 5,H 14) 55.29 0.001027 -4.23 51.06
82. D(H 16,C 6,C 5,C 4) 174.73 0.000322 -2.87 171.87
83. D(C 7,C 6,C 5,H 15) 175.03 0.000534 -3.48 171.55
84. D(C 7,C 6,C 5,H 14) -68.47 0.000726 -4.16 -72.62
85. D(C 7,C 6,C 5,C 4) 50.97 0.000021 -2.80 48.18
86. D(C 6,C 7,C 2,C 3) 41.66 -0.000080 -0.32 41.34
87. D(C 6,C 7,C 2,C 1) 165.54 0.000023 -0.25 165.29
88. D(H 18,C 7,C 6,H 17) -68.64 -0.000808 3.62 -65.02
89. D(H 18,C 7,C 6,H 16) 48.85 -0.000573 2.55 51.40
90. D(C 2,C 7,C 6,H 17) 55.06 -0.000570 2.99 58.05
91. D(C 2,C 7,C 6,H 16) 172.55 -0.000335 1.92 174.47
92. D(C 2,C 7,C 6,C 5) -63.97 -0.000279 2.04 -61.93
93. D(H 18,C 7,C 2,H 11) 48.53 0.000278 -0.66 47.88
94. D(H 18,C 7,C 6,C 5) 172.34 -0.000517 2.67 175.00
95. D(H 18,C 7,C 2,C 3) 166.64 0.000311 -0.87 165.76
96. D(H 18,C 7,C 2,C 1) -69.48 0.000414 -0.81 -70.29
97. D(C 6,C 7,C 2,H 11) -76.45 -0.000114 -0.10 -76.55
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.362 %)
Internal coordinates : 0.000 s ( 0.426 %)
B/P matrices and projection : 0.001 s (12.290 %)
Hessian update/contruction : 0.000 s ( 4.153 %)
Making the step : 0.000 s (10.415 %)
Converting the step to Cartesian: 0.000 s ( 1.193 %)
Storing new data : 0.000 s ( 0.341 %)
Checking convergence : 0.000 s ( 0.447 %)
Final printing : 0.003 s (70.330 %)
Total time : 0.005 s
Time for energy+gradient : 4.240 s
Time for complete geometry iter : 4.837 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.195020 -0.338549 0.294389
C 1.948511 0.022355 0.643267
C 0.721781 -0.107015 -0.226524
C 0.116661 1.259369 -0.505039
C -1.201555 1.534154 -0.427951
C -2.241779 0.495564 -0.084397
C -1.689542 -0.922480 -0.270491
C -0.320832 -1.059724 0.399118
H 4.046999 -0.216259 0.981274
H 3.409581 -0.773679 -0.696818
H 1.769135 0.457926 1.644773
H 1.054819 -0.526622 -1.206063
H 0.823202 2.057668 -0.789383
H -1.546994 2.561164 -0.637416
H -2.566484 0.639949 0.973844
H -3.159392 0.655018 -0.689964
H -2.402036 -1.678987 0.119332
H -1.592340 -1.130872 -1.359580
H 0.058129 -2.101827 0.353883
H -0.422883 -0.827150 1.483744
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 6.037712 -0.639764 0.556315
1 C 6.0000 0 12.011 3.682152 0.042245 1.215599
2 C 6.0000 0 12.011 1.363969 -0.202229 -0.428069
3 C 6.0000 0 12.011 0.220457 2.379863 -0.954385
4 C 6.0000 0 12.011 -2.270611 2.899131 -0.808710
5 C 6.0000 0 12.011 -4.236348 0.936480 -0.159488
6 C 6.0000 0 12.011 -3.192772 -1.743235 -0.511154
7 C 6.0000 0 12.011 -0.606284 -2.002589 0.754224
8 H 1.0000 0 1.008 7.647719 -0.408670 1.854339
9 H 1.0000 0 1.008 6.443174 -1.462042 -1.316795
10 H 1.0000 0 1.008 3.343181 0.865355 3.108170
11 H 1.0000 0 1.008 1.993319 -0.995172 -2.279129
12 H 1.0000 0 1.008 1.555626 3.888428 -1.491717
13 H 1.0000 0 1.008 -2.923396 4.839898 -1.204541
14 H 1.0000 0 1.008 -4.849952 1.209328 1.840299
15 H 1.0000 0 1.008 -5.970386 1.237805 -1.303843
16 H 1.0000 0 1.008 -4.539190 -3.172826 0.225505
17 H 1.0000 0 1.008 -3.009087 -2.137038 -2.569233
18 H 1.0000 0 1.008 0.109847 -3.971877 0.668742
19 H 1.0000 0 1.008 -0.799133 -1.563087 2.803870
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343782704900 0.00000000 0.00000000
C 2 1 0 1.509350780207 125.54107923 0.00000000
C 3 2 1 1.520114068754 110.61438863 241.92351499
C 4 3 2 1.348756106580 124.17471953 225.14306417
C 5 4 3 1.509557258508 123.11537614 358.47017276
C 6 5 4 1.533116506957 111.13273773 342.33225477
C 7 6 5 1.529895532816 110.61599201 48.18141276
H 1 2 3 1.101196409758 121.72953647 180.03544087
H 1 2 3 1.103569909593 121.29447732 359.93941739
H 2 1 3 1.106757125547 119.40459343 180.19978493
H 3 2 1 1.116459260869 107.17957437 358.48232608
H 4 3 2 1.103327627630 116.27415607 45.34981264
H 5 4 3 1.103608679468 118.99047735 179.31108983
H 6 5 4 1.116313675581 109.09871733 103.59663548
H 6 5 4 1.110923385949 110.26573017 218.35586304
H 7 6 5 1.109915643184 110.88973702 171.86633205
H 7 6 5 1.113098664426 108.86773433 287.85580452
H 8 7 6 1.109790468811 111.83225177 175.00530405
H 8 7 6 1.113965581836 108.99386864 58.76686496
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539381295761 0.00000000 0.00000000
C 2 1 0 2.852259614612 125.54107923 0.00000000
C 3 2 1 2.872599282265 110.61438863 241.92351499
C 4 3 2 2.548779662890 124.17471953 225.14306417
C 5 4 3 2.852649802052 123.11537614 358.47017276
C 6 5 4 2.897170329542 111.13273773 342.33225477
C 7 6 5 2.891083570532 110.61599201 48.18141276
H 1 2 3 2.080959634100 121.72953647 180.03544087
H 1 2 3 2.085444898767 121.29447732 359.93941739
H 2 1 3 2.091467864049 119.40459343 180.19978493
H 3 2 1 2.109802242723 107.17957437 358.48232608
H 4 3 2 2.084987052210 116.27415607 45.34981264
H 5 4 3 2.085518163214 118.99047735 179.31108983
H 6 5 4 2.109527126400 109.09871733 103.59663548
H 6 5 4 2.099340955212 110.26573017 218.35586304
H 7 6 5 2.097436597373 110.88973702 171.86633205
H 7 6 5 2.103451635799 108.86773433 287.85580452
H 8 7 6 2.097200052089 111.83225177 175.00530405
H 8 7 6 2.105089872284 108.99386864 58.76686496
************************************************************
* 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 ... 20
Number of basis functions ... 172
Number of shells ... 84
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 ... 524
# of shells in Aux-J ... 180
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 = 84
=> 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 ... 3570
Shell pairs after pre-screening ... 3361
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8724
la=0 lb=0: 1120 shell pairs
la=1 lb=0: 1258 shell pairs
la=1 lb=1: 380 shell pairs
la=2 lb=0: 360 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 33 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.84
MB left = 4088.16
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.681594989706 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.579e-04
Time for diagonalization ... 0.002 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 ... 0.003 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 ... 86431
Total number of batches ... 1360
Average number of points per batch ... 63
Average number of grid points per atom ... 4322
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.3818345419674642 0.00e+00 4.64e-04 4.58e-03 1.56e-02 0.700 0.1
2 -311.3821450201928656 -3.10e-04 4.29e-04 4.17e-03 1.21e-02 0.700 0.1
***Turning on AO-DIIS***
3 -311.3823836937697251 -2.39e-04 3.35e-04 3.15e-03 8.77e-03 0.700 0.1
4 -311.3825530316563572 -1.69e-04 8.25e-04 7.58e-03 6.23e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -311.3829497827629211 -3.97e-04 3.28e-05 1.85e-04 9.91e-05 0.1
*** Restarting incremental Fock matrix formation ***
6 -311.3829500212812036 -2.39e-07 2.92e-05 1.48e-04 3.94e-05 0.1
7 -311.3829500646605766 -4.34e-08 1.23e-05 6.27e-05 1.98e-05 0.1
8 -311.3829500856824097 -2.10e-08 8.27e-06 4.93e-05 1.12e-05 0.1
9 -311.3829500940090611 -8.33e-09 2.98e-06 2.85e-05 6.57e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.38295009063313 Eh -8473.16084 eV
Components:
Nuclear Repulsion : 357.68159498970647 Eh 9733.01102 eV
Electronic Energy : -669.06454508033949 Eh -18206.17186 eV
One Electron Energy: -1127.25337031304730 Eh -30674.12365 eV
Two Electron Energy: 458.18882523270776 Eh 12467.95179 eV
Virial components:
Potential Energy : -618.91715870735129 Eh -16841.59210 eV
Kinetic Energy : 307.53420861671822 Eh 8368.43126 eV
Virial Ratio : 2.01251484019039
DFT components:
N(Alpha) : 30.000018123665 electrons
N(Beta) : 30.000018123665 electrons
N(Total) : 60.000036247329 electrons
E(X) : -45.331180312755 Eh
E(C) : -1.966485078259 Eh
E(XC) : -47.297665391015 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 8.3267e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.8499e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.9806e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 9.9088e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.5657e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.1831e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018528262
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.401478352883
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000503876 -0.000070681 0.000043560
2 C : 0.000423287 -0.000008698 0.000161783
3 C : 0.000180504 -0.000049448 -0.000057424
4 C : 0.000035152 0.000371505 -0.000159569
5 C : -0.000247900 0.000402785 -0.000112345
6 C : -0.000410607 0.000082613 0.000012066
7 C : -0.000315735 -0.000271072 -0.000051804
8 C : -0.000094367 -0.000333055 0.000123502
9 H : 0.000078592 -0.000007286 0.000017077
10 H : 0.000115801 -0.000022761 -0.000008030
11 H : 0.000115151 0.000012718 0.000082121
12 H : 0.000076413 -0.000022900 -0.000047346
13 H : 0.000023527 0.000138345 -0.000057990
14 H : -0.000042733 0.000120895 -0.000024432
15 H : -0.000114400 0.000032122 0.000032806
16 H : -0.000107821 0.000025240 -0.000017862
17 H : -0.000085338 -0.000088423 0.000006698
18 H : -0.000082040 -0.000079136 -0.000041373
19 H : -0.000024955 -0.000146867 0.000023831
20 H : -0.000026405 -0.000085897 0.000074731
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 ... 0.0012551840
RMS gradient ... 0.0001620436
MAX gradient ... 0.0005038757
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000056928 0.000177191 0.000168241
2 C : 0.000305159 -0.000056584 -0.000571737
3 C : 0.000169991 -0.001732026 0.001091204
4 C : -0.000087277 0.000396084 -0.000035776
5 C : 0.000666153 0.000853414 -0.000478036
6 C : -0.001296714 -0.001135746 -0.001007565
7 C : 0.001733509 0.000848467 0.002025863
8 C : -0.001160518 0.001252651 -0.001303726
9 H : 0.000037333 -0.000038159 -0.000077537
10 H : 0.000078261 -0.000048816 -0.000039936
11 H : -0.000118530 0.000024682 0.000009990
12 H : 0.000246019 0.000741687 -0.000192894
13 H : -0.000242701 0.000150856 -0.000135313
14 H : 0.000218227 -0.000059233 -0.000390304
15 H : 0.000484018 -0.000027331 0.000263737
16 H : -0.000289114 0.000288220 0.000849375
17 H : -0.000296630 -0.000434293 -0.001350562
18 H : -0.000683231 -0.000158940 -0.000165785
19 H : 0.000330572 -0.000067989 0.001030126
20 H : -0.000151457 -0.000974136 0.000310636
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001085964 0.0002683423 0.0000450764
Norm of the Cartesian gradient ... 0.0054538620
RMS gradient ... 0.0007040906
MAX gradient ... 0.0020258626
-------
TIMINGS
-------
Total SCF gradient time .... 0.513 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.030 sec ( 5.9%)
RI-J Coulomb gradient .... 0.111 sec ( 21.6%)
XC gradient .... 0.339 sec ( 66.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.401478353 Eh
Current gradient norm .... 0.005453862 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 .... 0.989611525
Lowest eigenvalues of augmented Hessian:
-0.000216302 0.007939841 0.014272673 0.017744580 0.024938317
Length of the computed step .... 0.145276479
The final length of the internal step .... 0.145276479
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0147505916
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0238151347 RMS(Int)= 0.0147728040
done
Storing new coordinates .... done
The predicted energy change is .... -0.000110433
Previously predicted energy change .... -0.000439699
Actually observed energy change .... -0.000539991
Ratio of predicted to observed change .... 1.228089972
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005399905 0.0000050000 NO
RMS gradient 0.0003495611 0.0001000000 NO
MAX gradient 0.0014165796 0.0003000000 NO
RMS step 0.0147505916 0.0020000000 NO
MAX step 0.0482823682 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0022 Max(Angles) 0.48
Max(Dihed) 2.77 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) 1.3438 0.000118 -0.0007 1.3431
2. B(C 2,C 1) 1.5094 0.000010 -0.0005 1.5089
3. B(C 3,C 2) 1.5201 0.000672 -0.0019 1.5182
4. B(C 4,C 3) 1.3488 -0.000172 -0.0007 1.3481
5. B(C 5,C 4) 1.5096 0.001153 -0.0022 1.5074
6. B(C 6,C 5) 1.5331 -0.000004 -0.0008 1.5323
7. B(C 7,C 2) 1.5447 0.000225 -0.0022 1.5425
8. B(C 7,C 6) 1.5299 -0.000362 -0.0003 1.5296
9. B(H 8,C 0) 1.1012 -0.000021 -0.0002 1.1010
10. B(H 9,C 0) 1.1036 0.000067 -0.0004 1.1032
11. B(H 10,C 1) 1.1068 0.000040 -0.0001 1.1067
12. B(H 11,C 2) 1.1165 -0.000037 0.0002 1.1167
13. B(H 12,C 3) 1.1033 -0.000011 0.0000 1.1034
14. B(H 13,C 4) 1.1036 -0.000049 0.0001 1.1037
15. B(H 14,C 5) 1.1163 0.000103 0.0001 1.1164
16. B(H 15,C 5) 1.1109 -0.000181 0.0005 1.1115
17. B(H 16,C 6) 1.1099 0.000010 0.0001 1.1100
18. B(H 17,C 6) 1.1131 0.000136 -0.0001 1.1130
19. B(H 18,C 7) 1.1098 0.000135 -0.0003 1.1095
20. B(H 19,C 7) 1.1140 0.000111 -0.0001 1.1139
21. A(C 1,C 0,H 8) 121.73 0.000071 0.09 121.82
22. A(H 8,C 0,H 9) 116.98 -0.000110 -0.24 116.74
23. A(C 1,C 0,H 9) 121.29 0.000039 0.15 121.44
24. A(C 0,C 1,H 10) 119.40 -0.000029 -0.05 119.36
25. A(C 0,C 1,C 2) 125.54 0.000301 -0.06 125.48
26. A(C 2,C 1,H 10) 115.05 -0.000273 0.11 115.16
27. A(C 3,C 2,C 7) 111.09 -0.000225 0.07 111.16
28. A(C 1,C 2,C 3) 110.61 -0.000045 -0.06 110.55
29. A(C 7,C 2,H 11) 108.96 0.000449 -0.06 108.90
30. A(C 1,C 2,C 7) 111.59 0.000528 -0.22 111.38
31. A(C 1,C 2,H 11) 107.18 -0.000319 0.10 107.28
32. A(C 3,C 2,H 11) 107.21 -0.000419 0.14 107.34
33. A(C 2,C 3,C 4) 124.17 0.000135 -0.08 124.09
34. A(C 4,C 3,H 12) 119.55 -0.000371 0.12 119.67
35. A(C 2,C 3,H 12) 116.27 0.000237 -0.04 116.24
36. A(C 5,C 4,H 13) 117.89 0.000290 -0.33 117.56
37. A(C 3,C 4,H 13) 118.99 -0.000238 0.19 119.18
38. A(C 3,C 4,C 5) 123.12 -0.000052 0.14 123.25
39. A(H 14,C 5,H 15) 104.95 -0.000261 -0.19 104.76
40. A(C 6,C 5,H 15) 111.35 0.000547 -0.45 110.90
41. A(C 4,C 5,H 15) 110.27 0.000018 -0.37 109.89
42. A(C 6,C 5,H 14) 109.84 -0.000016 0.36 110.21
43. A(C 4,C 5,H 14) 109.10 -0.000039 0.16 109.26
44. A(C 4,C 5,C 6) 111.13 -0.000255 0.48 111.61
45. A(C 7,C 6,H 17) 109.47 0.000769 -0.13 109.34
46. A(C 5,C 6,H 17) 108.87 -0.000441 0.21 109.08
47. A(C 7,C 6,H 16) 111.07 0.000107 -0.36 110.70
48. A(C 5,C 6,H 16) 110.89 0.000073 -0.21 110.68
49. A(C 5,C 6,C 7) 110.62 0.000250 0.35 110.96
50. A(H 16,C 6,H 17) 105.79 -0.000800 0.11 105.90
51. A(H 18,C 7,H 19) 105.49 -0.001417 0.47 105.95
52. A(C 2,C 7,C 6) 111.79 0.000327 0.07 111.86
53. A(C 6,C 7,H 19) 108.99 -0.000009 0.08 109.08
54. A(C 2,C 7,H 19) 109.11 0.001113 -0.19 108.92
55. A(C 6,C 7,H 18) 111.83 0.000246 -0.30 111.54
56. A(C 2,C 7,H 18) 109.40 -0.000324 -0.13 109.27
57. D(C 2,C 1,C 0,H 8) -179.96 -0.000073 0.04 -179.93
58. D(C 2,C 1,C 0,H 9) -0.06 -0.000092 0.09 0.03
59. D(H 10,C 1,C 0,H 9) -179.86 0.000061 -0.07 -179.93
60. D(H 10,C 1,C 0,H 8) 0.24 0.000081 -0.12 0.12
61. D(C 3,C 2,C 1,H 10) 61.73 0.000106 -0.28 61.46
62. D(C 7,C 2,C 1,C 0) 117.70 0.000197 -0.33 117.36
63. D(H 11,C 2,C 1,C 0) -1.52 -0.000454 -0.20 -1.72
64. D(C 3,C 2,C 1,C 0) -118.08 0.000254 -0.43 -118.50
65. D(C 7,C 2,C 1,H 10) -62.49 0.000050 -0.18 -62.68
66. D(C 4,C 3,C 2,H 11) 108.60 0.000403 -0.54 108.06
67. D(H 12,C 3,C 2,C 7) 169.86 0.000351 -1.05 168.81
68. D(H 12,C 3,C 2,C 1) 45.35 -0.000136 -0.79 44.56
69. D(C 4,C 3,C 2,C 7) -10.35 0.000243 -0.58 -10.93
70. D(C 4,C 3,C 2,C 1) -134.86 -0.000243 -0.32 -135.18
71. D(C 5,C 4,C 3,C 2) -1.53 0.000082 -0.60 -2.13
72. D(H 13,C 4,C 3,H 12) -0.90 0.000028 -0.08 -0.98
73. D(H 13,C 4,C 3,C 2) 179.31 0.000138 -0.55 178.76
74. D(C 5,C 4,C 3,H 12) 178.26 -0.000028 -0.12 178.14
75. D(H 14,C 5,C 4,H 13) -77.24 -0.000360 2.49 -74.74
76. D(H 14,C 5,C 4,C 3) 103.60 -0.000300 2.54 106.14
77. D(C 6,C 5,C 4,H 13) 161.50 -0.000151 1.66 163.16
78. D(H 15,C 5,C 4,C 3) -141.64 -0.000626 2.21 -139.44
79. D(C 6,C 5,C 4,C 3) -17.67 -0.000091 1.71 -15.96
80. D(H 16,C 6,C 5,H 15) -64.78 0.000597 -2.50 -67.28
81. D(H 16,C 6,C 5,H 14) 51.04 0.000590 -2.77 48.27
82. D(H 16,C 6,C 5,C 4) 171.87 0.000364 -2.06 169.81
83. D(C 7,C 6,C 5,H 15) 171.54 0.000230 -2.18 169.36
84. D(C 7,C 6,C 5,H 14) -72.64 0.000224 -2.44 -75.08
85. D(C 7,C 6,C 5,C 4) 48.18 -0.000003 -1.73 46.45
86. D(C 6,C 7,C 2,C 3) 41.33 -0.000303 0.47 41.80
87. D(C 6,C 7,C 2,C 1) 165.28 -0.000142 0.32 165.60
88. D(H 18,C 7,C 6,H 17) -65.03 0.000094 1.50 -63.53
89. D(H 18,C 7,C 6,H 16) 51.42 -0.000355 1.33 52.75
90. D(C 2,C 7,C 6,H 17) 58.03 0.000094 1.16 59.19
91. D(C 2,C 7,C 6,H 16) 174.48 -0.000355 1.00 175.48
92. D(C 2,C 7,C 6,C 5) -61.93 -0.000007 0.76 -61.18
93. D(H 18,C 7,C 2,H 11) 47.87 0.000376 -0.13 47.74
94. D(H 18,C 7,C 6,C 5) 175.01 -0.000007 1.09 176.10
95. D(H 18,C 7,C 2,C 3) 165.76 0.000007 0.04 165.80
96. D(H 18,C 7,C 2,C 1) -70.29 0.000168 -0.12 -70.40
97. D(C 6,C 7,C 2,H 11) -76.56 0.000066 0.30 -76.26
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.801 %)
Internal coordinates : 0.000 s ( 1.024 %)
B/P matrices and projection : 0.003 s (59.003 %)
Hessian update/contruction : 0.000 s ( 8.012 %)
Making the step : 0.001 s (11.151 %)
Converting the step to Cartesian: 0.000 s ( 1.246 %)
Storing new data : 0.000 s ( 0.401 %)
Checking convergence : 0.000 s ( 0.534 %)
Final printing : 0.001 s (17.828 %)
Total time : 0.004 s
Time for energy+gradient : 4.253 s
Time for complete geometry iter : 4.869 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.192784 -0.344683 0.286779
C 1.950001 0.022526 0.639635
C 0.720801 -0.102281 -0.226470
C 0.116765 1.264519 -0.495531
C -1.201361 1.536381 -0.418380
C -2.242077 0.494251 -0.097726
C -1.687318 -0.924468 -0.262412
C -0.316080 -1.055533 0.402613
H 4.048642 -0.227118 0.969383
H 3.404552 -0.780607 -0.704278
H 1.776877 0.457494 1.642402
H 1.047800 -0.520940 -1.208679
H 0.825078 2.066476 -0.764883
H -1.551069 2.565339 -0.611000
H -2.606425 0.646909 0.946472
H -3.139310 0.646265 -0.735837
H -2.396378 -1.673337 0.148243
H -1.594479 -1.155432 -1.347228
H 0.064262 -2.096490 0.350089
H -0.413067 -0.819269 1.486806
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 6.033488 -0.651356 0.541933
1 C 6.0000 0 12.011 3.684968 0.042569 1.208734
2 C 6.0000 0 12.011 1.362117 -0.193283 -0.427966
3 C 6.0000 0 12.011 0.220655 2.389595 -0.936418
4 C 6.0000 0 12.011 -2.270244 2.903339 -0.790623
5 C 6.0000 0 12.011 -4.236911 0.933998 -0.184675
6 C 6.0000 0 12.011 -3.188568 -1.746991 -0.495886
7 C 6.0000 0 12.011 -0.597305 -1.994669 0.760828
8 H 1.0000 0 1.008 7.650825 -0.429190 1.831868
9 H 1.0000 0 1.008 6.433670 -1.475133 -1.330892
10 H 1.0000 0 1.008 3.357811 0.864537 3.103689
11 H 1.0000 0 1.008 1.980056 -0.984434 -2.284072
12 H 1.0000 0 1.008 1.559171 3.905073 -1.445419
13 H 1.0000 0 1.008 -2.931096 4.847788 -1.154622
14 H 1.0000 0 1.008 -4.925430 1.222481 1.788573
15 H 1.0000 0 1.008 -5.932436 1.221264 -1.390530
16 H 1.0000 0 1.008 -4.528498 -3.162149 0.280139
17 H 1.0000 0 1.008 -3.013130 -2.183450 -2.545892
18 H 1.0000 0 1.008 0.121438 -3.961791 0.661572
19 H 1.0000 0 1.008 -0.780583 -1.548194 2.809656
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343078722646 0.00000000 0.00000000
C 2 1 0 1.508855842427 125.47870964 0.00000000
C 3 2 1 1.518353110176 110.56976694 241.50315337
C 4 3 2 1.348079900707 124.08197786 224.80923100
C 5 4 3 1.507296314623 123.22004687 357.88226367
C 6 5 4 1.532201297041 111.55086872 344.05277349
C 7 6 5 1.529617249505 110.92752459 46.46043768
H 1 2 3 1.101028352026 121.81683044 180.07211890
H 1 2 3 1.103208122113 121.44436914 0.02912155
H 2 1 3 1.106666039980 119.35851657 180.04506900
H 3 2 1 1.116664104122 107.29847686 358.27153831
H 4 3 2 1.103354305133 116.24171550 44.56133272
H 5 4 3 1.103699850376 119.19813520 178.77121937
H 6 5 4 1.116424645534 109.25440598 106.13968961
H 6 5 4 1.111450027411 109.91817470 220.57535539
H 7 6 5 1.110049415123 110.70906766 169.80899561
H 7 6 5 1.113009158765 109.09316872 285.95625843
H 8 7 6 1.109508308868 111.53794303 176.09916890
H 8 7 6 1.113867874880 109.08384393 59.40006439
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.538050962097 0.00000000 0.00000000
C 2 1 0 2.851324317755 125.47870964 0.00000000
C 3 2 1 2.869271552820 110.56976694 241.50315337
C 4 3 2 2.547501818980 124.08197786 224.80923100
C 5 4 3 2.848377237306 123.22004687 357.88226367
C 6 5 4 2.895440833446 111.55086872 344.05277349
C 7 6 5 2.890557691286 110.92752459 46.46043768
H 1 2 3 2.080642051011 121.81683044 180.07211890
H 1 2 3 2.084761219511 121.44436914 0.02912155
H 2 1 3 2.091295737274 119.35851657 180.04506900
H 3 2 1 2.110189340372 107.29847686 358.27153831
H 4 3 2 2.085037465385 116.24171550 44.56133272
H 5 4 3 2.085690451260 119.19813520 178.77121937
H 6 5 4 2.109736829220 109.25440598 106.13968961
H 6 5 4 2.100336163347 109.91817470 220.57535539
H 7 6 5 2.097689389702 110.70906766 169.80899561
H 7 6 5 2.103282494612 109.09316872 285.95625843
H 8 7 6 2.096666847071 111.53794303 176.09916890
H 8 7 6 2.104905232896 109.08384393 59.40006439
************************************************************
* 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 ... 20
Number of basis functions ... 172
Number of shells ... 84
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 ... 524
# of shells in Aux-J ... 180
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 = 84
=> 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 ... 3570
Shell pairs after pre-screening ... 3361
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8723
la=0 lb=0: 1120 shell pairs
la=1 lb=0: 1258 shell pairs
la=1 lb=1: 380 shell pairs
la=2 lb=0: 360 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 33 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.84
MB left = 4088.16
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.823706593509 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.360e-04
Time for diagonalization ... 0.002 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 ... 0.003 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 ... 86436
Total number of batches ... 1360
Average number of points per batch ... 63
Average number of grid points per atom ... 4322
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.3826479110891796 0.00e+00 2.84e-04 2.88e-03 1.05e-02 0.700 0.1
2 -311.3827707989285045 -1.23e-04 2.66e-04 2.62e-03 8.13e-03 0.700 0.1
***Turning on AO-DIIS***
3 -311.3828657949187573 -9.50e-05 2.10e-04 1.98e-03 5.90e-03 0.700 0.1
4 -311.3829333676668512 -6.76e-05 5.20e-04 4.77e-03 4.20e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -311.3830917462437355 -1.58e-04 2.19e-05 1.16e-04 7.17e-05 0.1
*** Restarting incremental Fock matrix formation ***
6 -311.3830918653426352 -1.19e-07 2.03e-05 1.02e-04 3.64e-05 0.1
7 -311.3830918936284888 -2.83e-08 8.61e-06 6.86e-05 1.39e-05 0.1
8 -311.3830918900998768 3.53e-09 6.54e-06 4.55e-05 2.72e-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 : -311.38309189990048 Eh -8473.16470 eV
Components:
Nuclear Repulsion : 357.82370659350909 Eh 9736.87807 eV
Electronic Energy : -669.20679849340968 Eh -18210.04277 eV
One Electron Energy: -1127.53669959790682 Eh -30681.83343 eV
Two Electron Energy: 458.32990110449720 Eh 12471.79066 eV
Virial components:
Potential Energy : -618.93329984445302 Eh -16842.03132 eV
Kinetic Energy : 307.55020794455254 Eh 8368.86662 eV
Virial Ratio : 2.01246262839802
DFT components:
N(Alpha) : 30.000017999267 electrons
N(Beta) : 30.000017999267 electrons
N(Total) : 60.000035998534 electrons
E(X) : -45.334997039176 Eh
E(C) : -1.966787387277 Eh
E(XC) : -47.301784426453 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.5286e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.5538e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.5361e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.1667e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.7197e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.0594e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018532135
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.401624035289
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000504667 -0.000072081 0.000041531
2 C : 0.000422166 -0.000008769 0.000160462
3 C : 0.000180245 -0.000048105 -0.000056961
4 C : 0.000035799 0.000373238 -0.000156050
5 C : -0.000248252 0.000403844 -0.000110432
6 C : -0.000411616 0.000082412 0.000007401
7 C : -0.000316079 -0.000272879 -0.000050255
8 C : -0.000092822 -0.000332704 0.000124284
9 H : 0.000078893 -0.000007587 0.000016821
10 H : 0.000115940 -0.000023019 -0.000008615
11 H : 0.000114872 0.000012492 0.000081549
12 H : 0.000076194 -0.000022467 -0.000047581
13 H : 0.000023500 0.000138511 -0.000056442
14 H : -0.000043070 0.000120703 -0.000023313
15 H : -0.000114575 0.000032228 0.000031986
16 H : -0.000107516 0.000024828 -0.000019594
17 H : -0.000085119 -0.000088211 0.000007883
18 H : -0.000082217 -0.000080780 -0.000041534
19 H : -0.000025242 -0.000146241 0.000023900
20 H : -0.000025767 -0.000085416 0.000074963
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 ... 0.0012556205
RMS gradient ... 0.0001620999
MAX gradient ... 0.0005046674
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000982981 0.000298014 0.000224692
2 C : 0.000246337 -0.000046736 -0.000460437
3 C : -0.000475866 -0.001402535 0.001467048
4 C : -0.000463116 -0.000213572 -0.000235083
5 C : 0.000891485 0.000246788 -0.000238550
6 C : 0.000202265 -0.001036848 -0.000663567
7 C : 0.001457781 0.001518446 0.001402113
8 C : -0.000566560 0.001130740 -0.001197601
9 H : 0.000055739 -0.000105109 -0.000365588
10 H : 0.000324061 0.000012950 0.000268259
11 H : 0.000045341 -0.000060521 0.000037047
12 H : 0.000056483 0.000584049 -0.000309125
13 H : -0.000073021 0.000045420 -0.000083706
14 H : -0.000122358 -0.000097301 -0.000133729
15 H : 0.000001150 0.000139773 0.000209194
16 H : -0.000126989 0.000167234 0.000486096
17 H : -0.000166066 -0.000392278 -0.000762671
18 H : -0.000522649 -0.000383849 -0.000132857
19 H : 0.000278184 0.000044824 0.000255226
20 H : -0.000059221 -0.000449487 0.000233239
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000585558 0.0002214196 0.0000790044
Norm of the Cartesian gradient ... 0.0045518140
RMS gradient ... 0.0005876367
MAX gradient ... 0.0015184456
-------
TIMINGS
-------
Total SCF gradient time .... 0.509 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.030 sec ( 5.9%)
RI-J Coulomb gradient .... 0.111 sec ( 21.9%)
XC gradient .... 0.336 sec ( 66.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.401624035 Eh
Current gradient norm .... 0.004551814 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 .... 0.995276452
Lowest eigenvalues of augmented Hessian:
-0.000086396 0.005605449 0.014275840 0.018405801 0.024925828
Length of the computed step .... 0.097542077
The final length of the internal step .... 0.097542077
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0099038973
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0183204795 RMS(Int)= 0.0099117720
done
Storing new coordinates .... done
The predicted energy change is .... -0.000043609
Previously predicted energy change .... -0.000110433
Actually observed energy change .... -0.000145682
Ratio of predicted to observed change .... 1.319187168
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001456824 0.0000050000 NO
RMS gradient 0.0002774284 0.0001000000 NO
MAX gradient 0.0010633982 0.0003000000 NO
RMS step 0.0099038973 0.0020000000 NO
MAX step 0.0318379604 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0012 Max(Angles) 0.39
Max(Dihed) 1.82 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) 1.3431 -0.000651 0.0001 1.3432
2. B(C 2,C 1) 1.5089 -0.000409 0.0002 1.5091
3. B(C 3,C 2) 1.5184 -0.000123 -0.0010 1.5174
4. B(C 4,C 3) 1.3481 -0.000725 0.0002 1.3483
5. B(C 5,C 4) 1.5073 0.000152 -0.0011 1.5062
6. B(C 6,C 5) 1.5322 -0.000633 0.0009 1.5331
7. B(C 7,C 2) 1.5426 -0.001063 0.0004 1.5430
8. B(C 7,C 6) 1.5296 -0.000888 0.0012 1.5308
9. B(H 8,C 0) 1.1010 -0.000193 0.0001 1.1011
10. B(H 9,C 0) 1.1032 -0.000187 -0.0000 1.1032
11. B(H 10,C 1) 1.1067 0.000005 -0.0001 1.1066
12. B(H 11,C 2) 1.1167 0.000069 -0.0001 1.1166
13. B(H 12,C 3) 1.1034 0.000007 0.0000 1.1034
14. B(H 13,C 4) 1.1037 -0.000028 0.0001 1.1038
15. B(H 14,C 5) 1.1164 0.000212 -0.0003 1.1162
16. B(H 15,C 5) 1.1115 -0.000152 0.0004 1.1118
17. B(H 16,C 6) 1.1100 0.000087 -0.0001 1.1099
18. B(H 17,C 6) 1.1130 0.000168 -0.0003 1.1127
19. B(H 18,C 7) 1.1095 0.000041 -0.0002 1.1093
20. B(H 19,C 7) 1.1139 0.000136 -0.0002 1.1136
21. A(C 1,C 0,H 8) 121.82 0.000188 -0.02 121.80
22. A(H 8,C 0,H 9) 116.74 -0.000488 0.03 116.77
23. A(C 1,C 0,H 9) 121.44 0.000301 -0.02 121.43
24. A(C 0,C 1,H 10) 119.36 -0.000059 -0.00 119.36
25. A(C 0,C 1,C 2) 125.48 -0.000000 -0.03 125.45
26. A(C 2,C 1,H 10) 115.16 0.000059 0.03 115.20
27. A(C 3,C 2,C 7) 111.17 0.000073 -0.09 111.08
28. A(C 1,C 2,C 3) 110.57 -0.000071 0.00 110.57
29. A(C 7,C 2,H 11) 108.90 0.000295 -0.13 108.77
30. A(C 1,C 2,C 7) 111.38 0.000160 -0.19 111.19
31. A(C 1,C 2,H 11) 107.30 -0.000013 0.08 107.38
32. A(C 3,C 2,H 11) 107.35 -0.000464 0.33 107.68
33. A(C 2,C 3,C 4) 124.08 0.000012 -0.05 124.04
34. A(C 4,C 3,H 12) 119.68 -0.000100 0.07 119.75
35. A(C 2,C 3,H 12) 116.24 0.000088 -0.03 116.22
36. A(C 5,C 4,H 13) 117.58 -0.000044 -0.14 117.44
37. A(C 3,C 4,H 13) 119.20 0.000210 0.00 119.20
38. A(C 3,C 4,C 5) 123.22 -0.000167 0.13 123.35
39. A(H 14,C 5,H 15) 104.76 -0.000227 0.02 104.78
40. A(C 6,C 5,H 15) 110.93 0.000261 -0.30 110.63
41. A(C 4,C 5,H 15) 109.92 -0.000041 -0.19 109.72
42. A(C 6,C 5,H 14) 110.20 0.000134 0.09 110.29
43. A(C 4,C 5,H 14) 109.25 -0.000019 0.10 109.36
44. A(C 4,C 5,C 6) 111.55 -0.000116 0.27 111.82
45. A(C 7,C 6,H 17) 109.34 0.000548 -0.15 109.19
46. A(C 5,C 6,H 17) 109.09 -0.000218 0.12 109.21
47. A(C 7,C 6,H 16) 110.73 -0.000010 -0.22 110.51
48. A(C 5,C 6,H 16) 110.71 0.000131 -0.17 110.54
49. A(C 5,C 6,C 7) 110.93 0.000159 0.09 111.02
50. A(H 16,C 6,H 17) 105.89 -0.000641 0.32 106.22
51. A(H 18,C 7,H 19) 105.96 -0.000671 0.39 106.35
52. A(C 2,C 7,C 6) 111.86 0.000155 -0.05 111.81
53. A(C 6,C 7,H 19) 109.08 0.000038 0.04 109.12
54. A(C 2,C 7,H 19) 108.93 0.000535 -0.19 108.74
55. A(C 6,C 7,H 18) 111.54 0.000162 -0.21 111.33
56. A(C 2,C 7,H 18) 109.27 -0.000249 0.04 109.31
57. D(C 2,C 1,C 0,H 8) -179.93 -0.000085 0.09 -179.84
58. D(C 2,C 1,C 0,H 9) 0.03 -0.000077 0.09 0.12
59. D(H 10,C 1,C 0,H 9) -179.93 0.000017 0.01 -179.91
60. D(H 10,C 1,C 0,H 8) 0.12 0.000009 0.01 0.12
61. D(C 3,C 2,C 1,H 10) 61.46 0.000153 -0.39 61.07
62. D(C 7,C 2,C 1,C 0) 117.36 0.000086 -0.23 117.14
63. D(H 11,C 2,C 1,C 0) -1.73 -0.000357 -0.01 -1.74
64. D(C 3,C 2,C 1,C 0) -118.50 0.000244 -0.47 -118.97
65. D(C 7,C 2,C 1,H 10) -62.68 -0.000005 -0.15 -62.83
66. D(C 4,C 3,C 2,H 11) 108.07 0.000292 -0.71 107.36
67. D(H 12,C 3,C 2,C 7) 168.82 0.000203 -0.97 167.86
68. D(H 12,C 3,C 2,C 1) 44.56 -0.000004 -0.66 43.90
69. D(C 4,C 3,C 2,C 7) -10.93 0.000177 -0.70 -11.63
70. D(C 4,C 3,C 2,C 1) -135.19 -0.000030 -0.39 -135.58
71. D(C 5,C 4,C 3,C 2) -2.12 0.000044 -0.36 -2.48
72. D(H 13,C 4,C 3,H 12) -0.97 0.000040 -0.05 -1.02
73. D(H 13,C 4,C 3,C 2) 178.77 0.000067 -0.33 178.44
74. D(C 5,C 4,C 3,H 12) 178.14 0.000017 -0.08 178.05
75. D(H 14,C 5,C 4,H 13) -74.74 -0.000056 1.57 -73.17
76. D(H 14,C 5,C 4,C 3) 106.14 -0.000035 1.60 107.74
77. D(C 6,C 5,C 4,H 13) 163.18 -0.000135 1.21 164.39
78. D(H 15,C 5,C 4,C 3) -139.42 -0.000339 1.58 -137.85
79. D(C 6,C 5,C 4,C 3) -15.95 -0.000115 1.25 -14.70
80. D(H 16,C 6,C 5,H 15) -67.29 0.000299 -1.73 -69.02
81. D(H 16,C 6,C 5,H 14) 48.27 0.000257 -1.82 46.44
82. D(H 16,C 6,C 5,C 4) 169.81 0.000247 -1.46 168.35
83. D(C 7,C 6,C 5,H 15) 169.36 0.000107 -1.41 167.95
84. D(C 7,C 6,C 5,H 14) -75.08 0.000065 -1.50 -76.58
85. D(C 7,C 6,C 5,C 4) 46.46 0.000055 -1.14 45.32
86. D(C 6,C 7,C 2,C 3) 41.79 -0.000222 0.76 42.55
87. D(C 6,C 7,C 2,C 1) 165.59 -0.000144 0.57 166.16
88. D(H 18,C 7,C 6,H 17) -63.54 0.000306 0.44 -63.10
89. D(H 18,C 7,C 6,H 16) 52.76 -0.000153 0.62 53.38
90. D(C 2,C 7,C 6,H 17) 59.18 0.000214 0.30 59.49
91. D(C 2,C 7,C 6,H 16) 175.49 -0.000245 0.48 175.97
92. D(C 2,C 7,C 6,C 5) -61.17 0.000029 0.18 -60.99
93. D(H 18,C 7,C 2,H 11) 47.73 0.000257 0.21 47.94
94. D(H 18,C 7,C 6,C 5) 176.10 0.000121 0.32 176.42
95. D(H 18,C 7,C 2,C 3) 165.80 -0.000086 0.48 166.28
96. D(H 18,C 7,C 2,C 1) -70.40 -0.000008 0.30 -70.11
97. D(C 6,C 7,C 2,H 11) -76.27 0.000120 0.48 -75.79
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.965 %)
Internal coordinates : 0.000 s ( 1.234 %)
B/P matrices and projection : 0.002 s (44.168 %)
Hessian update/contruction : 0.000 s ( 8.546 %)
Making the step : 0.000 s (10.520 %)
Converting the step to Cartesian: 0.000 s ( 1.077 %)
Storing new data : 0.000 s ( 0.381 %)
Checking convergence : 0.000 s ( 0.471 %)
Final printing : 0.001 s (32.593 %)
Total time : 0.004 s
Time for energy+gradient : 4.234 s
Time for complete geometry iter : 4.846 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.193230 -0.351290 0.278955
C 1.953383 0.022473 0.635681
C 0.720852 -0.097753 -0.226744
C 0.116051 1.269494 -0.486368
C -1.203032 1.537834 -0.410250
C -2.244320 0.492219 -0.108601
C -1.685560 -0.927379 -0.259317
C -0.313391 -1.050767 0.408142
H 4.051636 -0.238212 0.959238
H 3.399370 -0.788049 -0.712911
H 1.785673 0.458270 1.638940
H 1.041371 -0.519008 -1.209907
H 0.824778 2.075261 -0.743010
H -1.554282 2.568644 -0.590159
H -2.635075 0.646627 0.925458
H -3.126015 0.638735 -0.769915
H -2.392298 -1.671260 0.163833
H -1.589481 -1.170246 -1.340900
H 0.067484 -2.091387 0.358038
H -0.410378 -0.804202 1.489795
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 6.034330 -0.663843 0.527148
1 C 6.0000 0 12.011 3.691359 0.042467 1.201263
2 C 6.0000 0 12.011 1.362213 -0.184727 -0.428484
3 C 6.0000 0 12.011 0.219305 2.398996 -0.919103
4 C 6.0000 0 12.011 -2.273401 2.906085 -0.775261
5 C 6.0000 0 12.011 -4.241150 0.930159 -0.205225
6 C 6.0000 0 12.011 -3.185247 -1.752493 -0.490037
7 C 6.0000 0 12.011 -0.592223 -1.985663 0.771276
8 H 1.0000 0 1.008 7.656482 -0.450155 1.812698
9 H 1.0000 0 1.008 6.423879 -1.489198 -1.347206
10 H 1.0000 0 1.008 3.374432 0.866006 3.097148
11 H 1.0000 0 1.008 1.967907 -0.980784 -2.286393
12 H 1.0000 0 1.008 1.558605 3.921675 -1.404085
13 H 1.0000 0 1.008 -2.937167 4.854034 -1.115238
14 H 1.0000 0 1.008 -4.979570 1.221948 1.748862
15 H 1.0000 0 1.008 -5.907312 1.207034 -1.454929
16 H 1.0000 0 1.008 -4.520788 -3.158224 0.309599
17 H 1.0000 0 1.008 -3.003684 -2.211445 -2.533933
18 H 1.0000 0 1.008 0.127527 -3.952149 0.676595
19 H 1.0000 0 1.008 -0.775501 -1.519722 2.815305
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343194915028 0.00000000 0.00000000
C 2 1 0 1.509093904610 125.44708620 0.00000000
C 3 2 1 1.517416702282 110.58057535 241.03602255
C 4 3 2 1.348250647030 124.02966741 224.41079408
C 5 4 3 1.506181843031 123.33441759 357.52696781
C 6 5 4 1.533031842056 111.78830176 345.30574845
C 7 6 5 1.530873489164 111.00606743 45.32648525
H 1 2 3 1.101104984477 121.79932062 180.15858958
H 1 2 3 1.103199790328 121.42774938 0.12293685
H 2 1 3 1.106605470929 119.35736882 179.96426712
H 3 2 1 1.116601256069 107.38572446 358.26134569
H 4 3 2 1.103367431927 116.21811092 43.89968184
H 5 4 3 1.103772387499 119.21001831 178.45024878
H 6 5 4 1.116157853015 109.36215620 107.73955148
H 6 5 4 1.111841190637 109.73280168 222.15905265
H 7 6 5 1.109906440197 110.55230882 168.34692426
H 7 6 5 1.112671478471 109.21789642 284.87068259
H 8 7 6 1.109263442681 111.32649787 176.42428258
H 8 7 6 1.113631604336 109.12142938 59.34814855
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.538270533878 0.00000000 0.00000000
C 2 1 0 2.851774190082 125.44708620 0.00000000
C 3 2 1 2.867501998351 110.58057535 241.03602255
C 4 3 2 2.547824482768 124.02966741 224.41079408
C 5 4 3 2.846271191214 123.33441759 357.52696781
C 6 5 4 2.897010336067 111.78830176 345.30574845
C 7 6 5 2.892931640200 111.00606743 45.32648525
H 1 2 3 2.080786865357 121.79932062 180.15858958
H 1 2 3 2.084745474719 121.42774938 0.12293685
H 2 1 3 2.091181278354 119.35736882 179.96426712
H 3 2 1 2.110070574762 107.38572446 358.26134569
H 4 3 2 2.085062271430 116.21811092 43.89968184
H 5 4 3 2.085827526558 119.21001831 178.45024878
H 6 5 4 2.109232664424 109.36215620 107.73955148
H 6 5 4 2.101075354717 109.73280168 222.15905265
H 7 6 5 2.097419206248 110.55230882 168.34692426
H 7 6 5 2.102644371336 109.21789642 284.87068259
H 8 7 6 2.096204117037 111.32649787 176.42428258
H 8 7 6 2.104458746274 109.12142938 59.34814855
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
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- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 172
Number of shells ... 84
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 ... 524
# of shells in Aux-J ... 180
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 = 84
=> 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 ... 3570
Shell pairs after pre-screening ... 3361
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8724
la=0 lb=0: 1120 shell pairs
la=1 lb=0: 1258 shell pairs
la=1 lb=1: 380 shell pairs
la=2 lb=0: 360 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 33 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.84
MB left = 4088.16
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.792988415282 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.257e-04
Time for diagonalization ... 0.002 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 ... 0.003 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 ... 86427
Total number of batches ... 1360
Average number of points per batch ... 63
Average number of grid points per atom ... 4321
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.3828965458116045 0.00e+00 2.07e-04 1.97e-03 7.60e-03 0.700 0.1
2 -311.3829668552789371 -7.03e-05 1.94e-04 1.80e-03 5.88e-03 0.700 0.1
***Turning on AO-DIIS***
3 -311.3830213093430075 -5.45e-05 1.54e-04 1.36e-03 4.27e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -311.3830600754999978 -3.88e-05 3.82e-04 3.26e-03 3.03e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -311.3831509577468069 -9.09e-05 3.16e-05 1.66e-04 5.94e-05 0.1
6 -311.3831510513879266 -9.36e-08 7.34e-06 5.97e-05 9.03e-06 0.1
7 -311.3831510459870060 5.40e-09 5.06e-06 4.75e-05 2.31e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.38315105548850 Eh -8473.16631 eV
Components:
Nuclear Repulsion : 357.79298841528157 Eh 9736.04219 eV
Electronic Energy : -669.17613947077007 Eh -18209.20849 eV
One Electron Energy: -1127.47706388789470 Eh -30680.21066 eV
Two Electron Energy: 458.30092441712463 Eh 12471.00217 eV
Virial components:
Potential Energy : -618.93293526032539 Eh -16842.02140 eV
Kinetic Energy : 307.54978420483684 Eh 8368.85509 eV
Virial Ratio : 2.01246421570596
DFT components:
N(Alpha) : 30.000015135896 electrons
N(Beta) : 30.000015135896 electrons
N(Total) : 60.000030271792 electrons
E(X) : -45.334944337191 Eh
E(C) : -1.966773201707 Eh
E(XC) : -47.301717538898 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.4009e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.7501e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.0642e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.0342e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.3056e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.4809e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018529597
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.401680652863
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000504758 -0.000073500 0.000039348
2 C : 0.000421412 -0.000008762 0.000159003
3 C : 0.000180091 -0.000046933 -0.000056528
4 C : 0.000036097 0.000374714 -0.000152643
5 C : -0.000248449 0.000404162 -0.000108573
6 C : -0.000412008 0.000081605 0.000003936
7 C : -0.000315703 -0.000274206 -0.000049642
8 C : -0.000092063 -0.000331460 0.000125759
9 H : 0.000078987 -0.000007879 0.000016517
10 H : 0.000115895 -0.000023264 -0.000009160
11 H : 0.000114698 0.000012322 0.000080861
12 H : 0.000076045 -0.000022305 -0.000047778
13 H : 0.000023475 0.000138748 -0.000055064
14 H : -0.000043297 0.000120632 -0.000022464
15 H : -0.000114679 0.000031974 0.000031116
16 H : -0.000107333 0.000024447 -0.000020934
17 H : -0.000084864 -0.000088159 0.000008402
18 H : -0.000082180 -0.000081841 -0.000041696
19 H : -0.000025439 -0.000145736 0.000024595
20 H : -0.000025443 -0.000084557 0.000074945
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 ... 0.0012549626
RMS gradient ... 0.0001620150
MAX gradient ... 0.0005047576
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000887982 0.000211018 0.000114761
2 C : 0.000038155 0.000013343 -0.000074630
3 C : -0.000457261 -0.000531392 0.000806667
4 C : -0.000331204 -0.000397876 -0.000186559
5 C : 0.000451333 -0.000038006 -0.000043212
6 C : 0.000582403 -0.000349976 -0.000158822
7 C : 0.000594475 0.000953262 0.000403123
8 C : 0.000009866 0.000469394 -0.000440689
9 H : 0.000062021 -0.000082838 -0.000303437
10 H : 0.000288142 0.000022025 0.000248225
11 H : 0.000090390 -0.000076669 0.000030450
12 H : -0.000053818 0.000255839 -0.000207951
13 H : 0.000074715 -0.000056233 -0.000042339
14 H : -0.000182916 -0.000084147 -0.000016504
15 H : -0.000099280 0.000069963 0.000101741
16 H : -0.000013455 0.000013249 0.000144287
17 H : -0.000029465 -0.000199252 -0.000207096
18 H : -0.000214473 -0.000274030 -0.000053190
19 H : 0.000087308 0.000063043 -0.000188109
20 H : -0.000008954 0.000019283 0.000073285
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000474070 0.0001381681 0.0001191713
Norm of the Cartesian gradient ... 0.0023587816
RMS gradient ... 0.0003045174
MAX gradient ... 0.0009532619
-------
TIMINGS
-------
Total SCF gradient time .... 0.569 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.029 sec ( 5.1%)
RI-J Coulomb gradient .... 0.130 sec ( 22.8%)
XC gradient .... 0.369 sec ( 64.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.401680653 Eh
Current gradient norm .... 0.002358782 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 .... 0.998822637
Lowest eigenvalues of augmented Hessian:
-0.000026102 0.004810822 0.014290994 0.017769713 0.024758477
Length of the computed step .... 0.048568407
The final length of the internal step .... 0.048568407
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0049313745
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0107677937 RMS(Int)= 0.0049316233
done
Storing new coordinates .... done
The predicted energy change is .... -0.000013082
Previously predicted energy change .... -0.000043609
Actually observed energy change .... -0.000056618
Ratio of predicted to observed change .... 1.298303510
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000566176 0.0000050000 NO
RMS gradient 0.0001932823 0.0001000000 NO
MAX gradient 0.0009945778 0.0003000000 NO
RMS step 0.0049313745 0.0020000000 NO
MAX step 0.0127253477 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0013 Max(Angles) 0.25
Max(Dihed) 0.73 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) 1.3432 -0.000555 0.0004 1.3436
2. B(C 2,C 1) 1.5091 -0.000315 0.0004 1.5095
3. B(C 3,C 2) 1.5174 -0.000432 0.0000 1.5175
4. B(C 4,C 3) 1.3483 -0.000486 0.0004 1.3486
5. B(C 5,C 4) 1.5062 -0.000264 -0.0000 1.5062
6. B(C 6,C 5) 1.5330 -0.000485 0.0011 1.5341
7. B(C 7,C 2) 1.5430 -0.000995 0.0013 1.5443
8. B(C 7,C 6) 1.5309 -0.000577 0.0011 1.5320
9. B(H 8,C 0) 1.1011 -0.000147 0.0001 1.1012
10. B(H 9,C 0) 1.1032 -0.000179 0.0002 1.1034
11. B(H 10,C 1) 1.1066 -0.000015 -0.0000 1.1066
12. B(H 11,C 2) 1.1166 0.000071 -0.0001 1.1165
13. B(H 12,C 3) 1.1034 0.000017 -0.0000 1.1033
14. B(H 13,C 4) 1.1038 -0.000017 0.0001 1.1038
15. B(H 14,C 5) 1.1162 0.000137 -0.0003 1.1159
16. B(H 15,C 5) 1.1118 -0.000073 0.0002 1.1120
17. B(H 16,C 6) 1.1099 0.000072 -0.0002 1.1097
18. B(H 17,C 6) 1.1127 0.000095 -0.0003 1.1124
19. B(H 18,C 7) 1.1093 -0.000021 -0.0001 1.1092
20. B(H 19,C 7) 1.1136 0.000075 -0.0002 1.1135
21. A(C 1,C 0,H 8) 121.80 0.000153 -0.05 121.75
22. A(H 8,C 0,H 9) 116.77 -0.000428 0.12 116.90
23. A(C 1,C 0,H 9) 121.43 0.000274 -0.07 121.35
24. A(C 0,C 1,H 10) 119.36 -0.000040 0.01 119.37
25. A(C 0,C 1,C 2) 125.45 -0.000132 0.01 125.45
26. A(C 2,C 1,H 10) 115.20 0.000172 -0.02 115.18
27. A(C 3,C 2,C 7) 111.08 0.000169 -0.12 110.96
28. A(C 1,C 2,C 3) 110.58 -0.000057 0.03 110.61
29. A(C 7,C 2,H 11) 108.76 0.000099 -0.09 108.67
30. A(C 1,C 2,C 7) 111.19 -0.000084 -0.07 111.13
31. A(C 1,C 2,H 11) 107.39 0.000140 0.00 107.39
32. A(C 3,C 2,H 11) 107.68 -0.000272 0.25 107.93
33. A(C 2,C 3,C 4) 124.03 -0.000017 -0.02 124.01
34. A(C 4,C 3,H 12) 119.75 0.000103 0.00 119.75
35. A(C 2,C 3,H 12) 116.22 -0.000086 0.01 116.23
36. A(C 5,C 4,H 13) 117.45 -0.000120 -0.02 117.43
37. A(C 3,C 4,H 13) 119.21 0.000283 -0.07 119.14
38. A(C 3,C 4,C 5) 123.33 -0.000163 0.09 123.42
39. A(H 14,C 5,H 15) 104.78 -0.000079 0.06 104.85
40. A(C 6,C 5,H 15) 110.65 0.000001 -0.10 110.55
41. A(C 4,C 5,H 15) 109.73 -0.000027 -0.06 109.68
42. A(C 6,C 5,H 14) 110.29 0.000081 -0.02 110.27
43. A(C 4,C 5,H 14) 109.36 0.000014 0.03 109.39
44. A(C 4,C 5,C 6) 111.79 0.000005 0.09 111.88
45. A(C 7,C 6,H 17) 109.20 0.000220 -0.09 109.11
46. A(C 5,C 6,H 17) 109.22 -0.000015 0.01 109.23
47. A(C 7,C 6,H 16) 110.52 -0.000055 -0.06 110.46
48. A(C 5,C 6,H 16) 110.55 0.000113 -0.09 110.47
49. A(C 5,C 6,C 7) 111.01 0.000006 -0.01 111.00
50. A(H 16,C 6,H 17) 106.22 -0.000277 0.24 106.46
51. A(H 18,C 7,H 19) 106.35 0.000017 0.13 106.48
52. A(C 2,C 7,C 6) 111.81 0.000010 -0.07 111.75
53. A(C 6,C 7,H 19) 109.12 0.000008 0.01 109.13
54. A(C 2,C 7,H 19) 108.74 0.000015 -0.08 108.66
55. A(C 6,C 7,H 18) 111.33 0.000036 -0.07 111.26
56. A(C 2,C 7,H 18) 109.31 -0.000085 0.08 109.39
57. D(C 2,C 1,C 0,H 8) -179.84 -0.000052 0.07 -179.77
58. D(C 2,C 1,C 0,H 9) 0.12 -0.000036 0.05 0.17
59. D(H 10,C 1,C 0,H 9) -179.91 -0.000007 0.04 -179.87
60. D(H 10,C 1,C 0,H 8) 0.12 -0.000023 0.06 0.18
61. D(C 3,C 2,C 1,H 10) 61.07 0.000108 -0.33 60.74
62. D(C 7,C 2,C 1,C 0) 117.14 0.000018 -0.15 116.98
63. D(H 11,C 2,C 1,C 0) -1.74 -0.000140 -0.01 -1.75
64. D(C 3,C 2,C 1,C 0) -118.96 0.000135 -0.34 -119.30
65. D(C 7,C 2,C 1,H 10) -62.83 -0.000009 -0.14 -62.97
66. D(C 4,C 3,C 2,H 11) 107.37 0.000133 -0.55 106.81
67. D(H 12,C 3,C 2,C 7) 167.86 0.000056 -0.59 167.27
68. D(H 12,C 3,C 2,C 1) 43.90 0.000084 -0.44 43.46
69. D(C 4,C 3,C 2,C 7) -11.63 0.000083 -0.52 -12.15
70. D(C 4,C 3,C 2,C 1) -135.59 0.000111 -0.38 -135.96
71. D(C 5,C 4,C 3,C 2) -2.47 0.000002 -0.09 -2.56
72. D(H 13,C 4,C 3,H 12) -1.02 0.000025 -0.03 -1.06
73. D(H 13,C 4,C 3,C 2) 178.45 -0.000004 -0.10 178.35
74. D(C 5,C 4,C 3,H 12) 178.06 0.000031 -0.02 178.03
75. D(H 14,C 5,C 4,H 13) -73.17 0.000023 0.66 -72.51
76. D(H 14,C 5,C 4,C 3) 107.74 0.000014 0.65 108.39
77. D(C 6,C 5,C 4,H 13) 164.40 -0.000093 0.61 165.01
78. D(H 15,C 5,C 4,C 3) -137.84 -0.000087 0.70 -137.14
79. D(C 6,C 5,C 4,C 3) -14.69 -0.000102 0.60 -14.10
80. D(H 16,C 6,C 5,H 15) -69.03 0.000066 -0.73 -69.75
81. D(H 16,C 6,C 5,H 14) 46.45 0.000017 -0.73 45.72
82. D(H 16,C 6,C 5,C 4) 168.35 0.000096 -0.65 167.70
83. D(C 7,C 6,C 5,H 15) 167.95 0.000053 -0.59 167.37
84. D(C 7,C 6,C 5,H 14) -76.57 0.000004 -0.58 -77.16
85. D(C 7,C 6,C 5,C 4) 45.33 0.000083 -0.51 44.82
86. D(C 6,C 7,C 2,C 3) 42.55 -0.000076 0.59 43.14
87. D(C 6,C 7,C 2,C 1) 166.16 -0.000087 0.50 166.66
88. D(H 18,C 7,C 6,H 17) -63.11 0.000219 -0.13 -63.24
89. D(H 18,C 7,C 6,H 16) 53.38 -0.000018 0.07 53.45
90. D(C 2,C 7,C 6,H 17) 59.48 0.000142 -0.13 59.35
91. D(C 2,C 7,C 6,H 16) 175.97 -0.000095 0.07 176.04
92. D(C 2,C 7,C 6,C 5) -60.98 0.000014 -0.09 -61.08
93. D(H 18,C 7,C 2,H 11) 47.94 0.000087 0.33 48.27
94. D(H 18,C 7,C 6,C 5) 176.42 0.000091 -0.09 176.33
95. D(H 18,C 7,C 2,C 3) 166.28 -0.000084 0.51 166.79
96. D(H 18,C 7,C 2,C 1) -70.11 -0.000096 0.42 -69.69
97. D(C 6,C 7,C 2,H 11) -75.79 0.000096 0.41 -75.38
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.727 %)
Internal coordinates : 0.000 s ( 1.001 %)
B/P matrices and projection : 0.001 s (18.075 %)
Hessian update/contruction : 0.000 s ( 3.150 %)
Making the step : 0.001 s ( 8.335 %)
Converting the step to Cartesian: 0.000 s ( 0.791 %)
Storing new data : 0.000 s ( 0.275 %)
Checking convergence : 0.000 s ( 0.323 %)
Final printing : 0.004 s (67.307 %)
Total time : 0.006 s
Time for energy+gradient : 4.229 s
Time for complete geometry iter : 4.860 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.194865 -0.356146 0.273465
C 1.956874 0.022445 0.632920
C 0.721328 -0.094851 -0.226254
C 0.115190 1.272985 -0.479936
C -1.204952 1.538512 -0.405940
C -2.246783 0.490425 -0.115095
C -1.684448 -0.929573 -0.259088
C -0.312685 -1.047455 0.412822
H 4.054733 -0.245650 0.952543
H 3.395765 -0.794234 -0.719065
H 1.792922 0.460160 1.635963
H 1.037644 -0.518390 -1.209630
H 0.823288 2.081650 -0.729008
H -1.556241 2.570434 -0.579595
H -2.649742 0.644134 0.914084
H -3.120626 0.634331 -0.787613
H -2.390481 -1.671703 0.167801
H -1.583296 -1.175885 -1.339156
H 0.068677 -2.088074 0.368499
H -0.412034 -0.793114 1.492282
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 6.037421 -0.673019 0.516773
1 C 6.0000 0 12.011 3.697956 0.042415 1.196045
2 C 6.0000 0 12.011 1.363113 -0.179243 -0.427557
3 C 6.0000 0 12.011 0.217678 2.405594 -0.906947
4 C 6.0000 0 12.011 -2.277029 2.907366 -0.767115
5 C 6.0000 0 12.011 -4.245805 0.926770 -0.217497
6 C 6.0000 0 12.011 -3.183146 -1.756638 -0.489605
7 C 6.0000 0 12.011 -0.590890 -1.979402 0.780121
8 H 1.0000 0 1.008 7.662335 -0.464212 1.800046
9 H 1.0000 0 1.008 6.417067 -1.500885 -1.358837
10 H 1.0000 0 1.008 3.388132 0.869577 3.091522
11 H 1.0000 0 1.008 1.960862 -0.979616 -2.285870
12 H 1.0000 0 1.008 1.555788 3.933749 -1.377626
13 H 1.0000 0 1.008 -2.940870 4.857417 -1.095276
14 H 1.0000 0 1.008 -5.007287 1.217237 1.727368
15 H 1.0000 0 1.008 -5.897129 1.198712 -1.488373
16 H 1.0000 0 1.008 -4.517354 -3.159060 0.317098
17 H 1.0000 0 1.008 -2.991996 -2.222101 -2.530638
18 H 1.0000 0 1.008 0.129781 -3.945888 0.696362
19 H 1.0000 0 1.008 -0.778631 -1.498768 2.820005
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343563308911 0.00000000 0.00000000
C 2 1 0 1.509473211895 125.45301670 0.00000000
C 3 2 1 1.517476346325 110.61339226 240.70090041
C 4 3 2 1.348612444255 124.00784878 224.03391472
C 5 4 3 1.506149900058 123.41517167 357.44020491
C 6 5 4 1.534062920509 111.86643197 345.90649945
C 7 6 5 1.532022413669 110.99448370 44.82264363
H 1 2 3 1.101239833001 121.74998800 180.23029105
H 1 2 3 1.103357603703 121.35372516 0.17446731
H 2 1 3 1.106603023538 119.37182189 179.95377915
H 3 2 1 1.116454364850 107.39243502 358.25034942
H 4 3 2 1.103348623154 116.23380734 43.46121881
H 5 4 3 1.103822853312 119.14105228 178.35239805
H 6 5 4 1.115890157947 109.39220370 108.38736023
H 6 5 4 1.112021630311 109.67753728 222.86367429
H 7 6 5 1.109717241935 110.46921479 167.69909131
H 7 6 5 1.112406936969 109.23396911 284.47333027
H 8 7 6 1.109184530897 111.25501856 176.33477797
H 8 7 6 1.113460265930 109.13026626 59.13141592
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.538966697426 0.00000000 0.00000000
C 2 1 0 2.852490976973 125.45301670 0.00000000
C 3 2 1 2.867614709258 110.61339226 240.70090041
C 4 3 2 2.548508180440 124.00784878 224.03391472
C 5 4 3 2.846210827742 123.41517167 357.44020491
C 6 5 4 2.898958791965 111.86643197 345.90649945
C 7 6 5 2.895102792864 110.99448370 44.82264363
H 1 2 3 2.081041692138 121.74998800 180.23029105
H 1 2 3 2.085043698779 121.35372516 0.17446731
H 2 1 3 2.091176653456 119.37182189 179.95377915
H 3 2 1 2.109792990588 107.39243502 358.25034942
H 4 3 2 2.085026727999 116.23380734 43.46121881
H 5 4 3 2.085922893124 119.14105228 178.35239805
H 6 5 4 2.108726794058 109.39220370 108.38736023
H 6 5 4 2.101416336284 109.67753728 222.86367429
H 7 6 5 2.097061673347 110.46921479 167.69909131
H 7 6 5 2.102144460346 109.23396911 284.47333027
H 8 7 6 2.096054995377 111.25501856 176.33477797
H 8 7 6 2.104134963612 109.13026626 59.13141592
************************************************************
* 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 ... 20
Number of basis functions ... 172
Number of shells ... 84
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 ... 524
# of shells in Aux-J ... 180
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 = 84
=> 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 ... 3570
Shell pairs after pre-screening ... 3361
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8723
la=0 lb=0: 1120 shell pairs
la=1 lb=0: 1257 shell pairs
la=1 lb=1: 381 shell pairs
la=2 lb=0: 360 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 33 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.84
MB left = 4088.16
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.687305947105 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.245e-04
Time for diagonalization ... 0.002 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 ... 0.003 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 ... 86428
Total number of batches ... 1359
Average number of points per batch ... 63
Average number of grid points per atom ... 4321
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.3830876994303480 0.00e+00 1.16e-04 9.37e-04 3.80e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -311.3831114617599951 -2.38e-05 3.65e-04 2.84e-03 2.94e-03 0.1
*** Restarting incremental Fock matrix formation ***
3 -311.3831726761573009 -6.12e-05 8.87e-05 4.31e-04 1.18e-04 0.1
4 -311.3831733308246612 -6.55e-07 5.60e-05 4.26e-04 1.52e-04 0.1
5 -311.3831731286491049 2.02e-07 4.21e-05 3.03e-04 1.85e-04 0.1
6 -311.3831735876534594 -4.59e-07 2.10e-05 1.66e-04 2.46e-05 0.1
7 -311.3831735529630578 3.47e-08 1.43e-05 9.42e-05 2.97e-05 0.1
8 -311.3831736261704464 -7.32e-08 6.08e-06 5.60e-05 1.23e-05 0.1
9 -311.3831736187106571 7.46e-09 4.20e-06 3.87e-05 2.60e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.38317362668010 Eh -8473.16692 eV
Components:
Nuclear Repulsion : 357.68730594710485 Eh 9733.16642 eV
Electronic Energy : -669.07047957378495 Eh -18206.33334 eV
One Electron Energy: -1127.26796861211596 Eh -30674.52089 eV
Two Electron Energy: 458.19748903833101 Eh 12468.18755 eV
Virial components:
Potential Energy : -618.92602545134082 Eh -16841.83337 eV
Kinetic Energy : 307.54285182466077 Eh 8368.66645 eV
Virial Ratio : 2.01248711124071
DFT components:
N(Alpha) : 30.000011956857 electrons
N(Beta) : 30.000011956857 electrons
N(Total) : 60.000023913714 electrons
E(X) : -45.333328399200 Eh
E(C) : -1.966625283462 Eh
E(XC) : -47.299953682663 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.4598e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.8722e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.1951e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9440e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.5966e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.1497e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018523433
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.401697059203
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000504427 -0.000074475 0.000037735
2 C : 0.000421112 -0.000008641 0.000157901
3 C : 0.000180030 -0.000046204 -0.000056093
4 C : 0.000036183 0.000375672 -0.000150343
5 C : -0.000248461 0.000404047 -0.000107471
6 C : -0.000412008 0.000080818 0.000002049
7 C : -0.000315111 -0.000274886 -0.000049641
8 C : -0.000091933 -0.000330407 0.000127035
9 H : 0.000078937 -0.000008075 0.000016270
10 H : 0.000115767 -0.000023436 -0.000009523
11 H : 0.000114605 0.000012271 0.000080315
12 H : 0.000076006 -0.000022249 -0.000047814
13 H : 0.000023436 0.000138948 -0.000054173
14 H : -0.000043376 0.000120601 -0.000022052
15 H : -0.000114697 0.000031680 0.000030520
16 H : -0.000107252 0.000024195 -0.000021676
17 H : -0.000084667 -0.000088190 0.000008458
18 H : -0.000082060 -0.000082286 -0.000041812
19 H : -0.000025537 -0.000145438 0.000025334
20 H : -0.000025400 -0.000083944 0.000074979
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 ... 0.0012540635
RMS gradient ... 0.0001618989
MAX gradient ... 0.0005044275
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000402355 0.000098659 0.000018921
2 C : -0.000071715 0.000041257 0.000149596
3 C : -0.000168177 0.000028140 0.000092568
4 C : -0.000103222 -0.000217547 -0.000075296
5 C : 0.000073570 -0.000023830 0.000023183
6 C : 0.000323681 0.000084893 0.000116229
7 C : -0.000032961 0.000213430 -0.000161653
8 C : 0.000202955 -0.000047510 0.000149149
9 H : 0.000066773 -0.000041138 -0.000131100
10 H : 0.000161914 0.000000501 0.000096428
11 H : 0.000056128 -0.000046284 0.000006141
12 H : -0.000038480 0.000043386 -0.000054467
13 H : 0.000108293 -0.000093184 -0.000023891
14 H : -0.000113354 -0.000040240 0.000004439
15 H : -0.000050264 -0.000029363 0.000021336
16 H : 0.000012998 -0.000046982 -0.000020722
17 H : 0.000037557 -0.000033426 0.000060162
18 H : -0.000011465 -0.000089573 0.000009183
19 H : -0.000038338 0.000029002 -0.000246098
20 H : -0.000013536 0.000169810 -0.000034105
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000586321 0.0000798165 0.0001456843
Norm of the Cartesian gradient ... 0.0008905293
RMS gradient ... 0.0001149668
MAX gradient ... 0.0004023555
-------
TIMINGS
-------
Total SCF gradient time .... 0.504 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.020 sec ( 3.9%)
RI-J Coulomb gradient .... 0.112 sec ( 22.1%)
XC gradient .... 0.341 sec ( 67.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.401697059 Eh
Current gradient norm .... 0.000890529 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 .... 0.999806260
Lowest eigenvalues of augmented Hessian:
-0.000005600 0.004600990 0.014114892 0.015055991 0.024819565
Length of the computed step .... 0.019687356
The final length of the internal step .... 0.019687356
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0019989482
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0048578649 RMS(Int)= 0.0019983887
done
Storing new coordinates .... done
The predicted energy change is .... -0.000002801
Previously predicted energy change .... -0.000013082
Actually observed energy change .... -0.000016406
Ratio of predicted to observed change .... 1.254131683
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000164063 0.0000050000 NO
RMS gradient 0.0000864126 0.0001000000 YES
MAX gradient 0.0003454110 0.0003000000 NO
RMS step 0.0019989482 0.0020000000 YES
MAX step 0.0051516556 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0007 Max(Angles) 0.09
Max(Dihed) 0.30 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) 1.3436 -0.000172 0.0002 1.3438
2. B(C 2,C 1) 1.5095 -0.000070 0.0001 1.5096
3. B(C 3,C 2) 1.5175 -0.000280 0.0003 1.5178
4. B(C 4,C 3) 1.3486 -0.000092 0.0002 1.3488
5. B(C 5,C 4) 1.5061 -0.000165 0.0002 1.5064
6. B(C 6,C 5) 1.5341 -0.000128 0.0004 1.5345
7. B(C 7,C 2) 1.5444 -0.000345 0.0007 1.5450
8. B(C 7,C 6) 1.5320 -0.000119 0.0004 1.5324
9. B(H 8,C 0) 1.1012 -0.000033 0.0000 1.1013
10. B(H 9,C 0) 1.1034 -0.000058 0.0001 1.1034
11. B(H 10,C 1) 1.1066 -0.000021 0.0000 1.1066
12. B(H 11,C 2) 1.1165 0.000021 -0.0001 1.1164
13. B(H 12,C 3) 1.1033 0.000007 -0.0000 1.1033
14. B(H 13,C 4) 1.1038 -0.000002 0.0000 1.1038
15. B(H 14,C 5) 1.1159 0.000033 -0.0001 1.1158
16. B(H 15,C 5) 1.1120 -0.000003 0.0000 1.1120
17. B(H 16,C 6) 1.1097 0.000021 -0.0001 1.1096
18. B(H 17,C 6) 1.1124 0.000011 -0.0001 1.1123
19. B(H 18,C 7) 1.1092 -0.000031 0.0000 1.1092
20. B(H 19,C 7) 1.1135 0.000006 -0.0000 1.1134
21. A(C 1,C 0,H 8) 121.75 0.000080 -0.03 121.72
22. A(H 8,C 0,H 9) 116.90 -0.000227 0.08 116.98
23. A(C 1,C 0,H 9) 121.35 0.000147 -0.05 121.30
24. A(C 0,C 1,H 10) 119.37 -0.000017 0.01 119.38
25. A(C 0,C 1,C 2) 125.45 -0.000093 0.01 125.47
26. A(C 2,C 1,H 10) 115.18 0.000110 -0.02 115.15
27. A(C 3,C 2,C 7) 110.96 0.000109 -0.07 110.89
28. A(C 1,C 2,C 3) 110.61 -0.000033 0.03 110.64
29. A(C 7,C 2,H 11) 108.67 0.000007 -0.03 108.64
30. A(C 1,C 2,C 7) 111.13 -0.000111 0.02 111.14
31. A(C 1,C 2,H 11) 107.39 0.000108 -0.03 107.37
32. A(C 3,C 2,H 11) 107.93 -0.000079 0.09 108.02
33. A(C 2,C 3,C 4) 124.01 -0.000004 -0.01 124.00
34. A(C 4,C 3,H 12) 119.76 0.000150 -0.03 119.73
35. A(C 2,C 3,H 12) 116.23 -0.000146 0.03 116.27
36. A(C 5,C 4,H 13) 117.44 -0.000075 0.02 117.45
37. A(C 3,C 4,H 13) 119.14 0.000171 -0.06 119.09
38. A(C 3,C 4,C 5) 123.42 -0.000096 0.04 123.46
39. A(H 14,C 5,H 15) 104.84 0.000011 0.02 104.87
40. A(C 6,C 5,H 15) 110.55 -0.000087 0.01 110.56
41. A(C 4,C 5,H 15) 109.68 -0.000007 -0.00 109.68
42. A(C 6,C 5,H 14) 110.27 -0.000008 -0.02 110.25
43. A(C 4,C 5,H 14) 109.39 0.000035 -0.02 109.37
44. A(C 4,C 5,C 6) 111.87 0.000053 0.01 111.88
45. A(C 7,C 6,H 17) 109.11 0.000014 -0.03 109.08
46. A(C 5,C 6,H 17) 109.23 0.000060 -0.03 109.21
47. A(C 7,C 6,H 16) 110.46 -0.000045 0.02 110.48
48. A(C 5,C 6,H 16) 110.47 0.000057 -0.02 110.45
49. A(C 5,C 6,C 7) 110.99 -0.000063 -0.00 110.99
50. A(H 16,C 6,H 17) 106.46 -0.000020 0.07 106.52
51. A(H 18,C 7,H 19) 106.48 0.000259 -0.03 106.45
52. A(C 2,C 7,C 6) 111.75 -0.000039 -0.04 111.71
53. A(C 6,C 7,H 19) 109.13 -0.000046 0.01 109.14
54. A(C 2,C 7,H 19) 108.66 -0.000150 0.01 108.67
55. A(C 6,C 7,H 18) 111.26 -0.000033 0.01 111.27
56. A(C 2,C 7,H 18) 109.39 0.000020 0.04 109.43
57. D(C 2,C 1,C 0,H 8) -179.77 -0.000018 0.03 -179.74
58. D(C 2,C 1,C 0,H 9) 0.17 -0.000009 0.02 0.19
59. D(H 10,C 1,C 0,H 9) -179.87 -0.000007 0.02 -179.85
60. D(H 10,C 1,C 0,H 8) 0.18 -0.000015 0.04 0.22
61. D(C 3,C 2,C 1,H 10) 60.75 0.000043 -0.18 60.57
62. D(C 7,C 2,C 1,C 0) 116.98 0.000007 -0.11 116.87
63. D(H 11,C 2,C 1,C 0) -1.75 -0.000005 -0.07 -1.82
64. D(C 3,C 2,C 1,C 0) -119.30 0.000045 -0.18 -119.48
65. D(C 7,C 2,C 1,H 10) -62.97 0.000005 -0.12 -63.09
66. D(C 4,C 3,C 2,H 11) 106.82 0.000046 -0.30 106.52
67. D(H 12,C 3,C 2,C 7) 167.27 -0.000005 -0.24 167.03
68. D(H 12,C 3,C 2,C 1) 43.46 0.000084 -0.23 43.23
69. D(C 4,C 3,C 2,C 7) -12.15 0.000022 -0.26 -12.42
70. D(C 4,C 3,C 2,C 1) -135.97 0.000111 -0.26 -136.22
71. D(C 5,C 4,C 3,C 2) -2.56 -0.000013 0.04 -2.52
72. D(H 13,C 4,C 3,H 12) -1.06 0.000004 -0.02 -1.07
73. D(H 13,C 4,C 3,C 2) 178.35 -0.000025 0.01 178.36
74. D(C 5,C 4,C 3,H 12) 178.03 0.000016 0.02 178.05
75. D(H 14,C 5,C 4,H 13) -72.51 0.000003 0.18 -72.33
76. D(H 14,C 5,C 4,C 3) 108.39 -0.000010 0.14 108.53
77. D(C 6,C 5,C 4,H 13) 165.01 -0.000047 0.21 165.22
78. D(H 15,C 5,C 4,C 3) -137.14 0.000019 0.15 -136.98
79. D(C 6,C 5,C 4,C 3) -14.09 -0.000060 0.17 -13.92
80. D(H 16,C 6,C 5,H 15) -69.76 -0.000028 -0.13 -69.88
81. D(H 16,C 6,C 5,H 14) 45.72 -0.000071 -0.11 45.61
82. D(H 16,C 6,C 5,C 4) 167.70 0.000005 -0.14 167.56
83. D(C 7,C 6,C 5,H 15) 167.37 0.000033 -0.13 167.24
84. D(C 7,C 6,C 5,H 14) -77.16 -0.000009 -0.11 -77.27
85. D(C 7,C 6,C 5,C 4) 44.82 0.000067 -0.14 44.68
86. D(C 6,C 7,C 2,C 3) 43.14 0.000009 0.27 43.41
87. D(C 6,C 7,C 2,C 1) 166.66 -0.000035 0.27 166.93
88. D(H 18,C 7,C 6,H 17) -63.24 0.000068 -0.18 -63.42
89. D(H 18,C 7,C 6,H 16) 53.45 0.000026 -0.11 53.34
90. D(C 2,C 7,C 6,H 17) 59.35 0.000042 -0.15 59.20
91. D(C 2,C 7,C 6,H 16) 176.04 0.000000 -0.07 175.97
92. D(C 2,C 7,C 6,C 5) -61.07 -0.000003 -0.10 -61.17
93. D(H 18,C 7,C 2,H 11) 48.27 -0.000019 0.25 48.52
94. D(H 18,C 7,C 6,C 5) 176.33 0.000024 -0.13 176.21
95. D(H 18,C 7,C 2,C 3) 166.79 -0.000046 0.29 167.09
96. D(H 18,C 7,C 2,C 1) -69.69 -0.000090 0.29 -69.40
97. D(C 6,C 7,C 2,H 11) -75.38 0.000036 0.23 -75.15
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.039 %)
Internal coordinates : 0.000 s ( 1.378 %)
B/P matrices and projection : 0.002 s (36.323 %)
Hessian update/contruction : 0.000 s ( 8.516 %)
Making the step : 0.001 s (29.862 %)
Converting the step to Cartesian: 0.000 s ( 2.281 %)
Storing new data : 0.000 s ( 0.745 %)
Checking convergence : 0.000 s ( 1.084 %)
Final printing : 0.001 s (18.726 %)
Total time : 0.004 s
Time for energy+gradient : 4.514 s
Time for complete geometry iter : 5.137 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.195902 -0.358839 0.270822
C 1.958973 0.022575 0.631648
C 0.721614 -0.093474 -0.225322
C 0.114569 1.274763 -0.476643
C -1.206162 1.538675 -0.404670
C -2.248199 0.489348 -0.117945
C -1.683683 -0.930483 -0.259442
C -0.312692 -1.045815 0.415301
H 4.056543 -0.249256 0.949139
H 3.393622 -0.798314 -0.721831
H 1.797139 0.462048 1.634305
H 1.036055 -0.517726 -1.208919
H 0.821858 2.085119 -0.722440
H -1.557255 2.570985 -0.576485
H -2.654906 0.642668 0.909709
H -3.119557 0.632404 -0.793894
H -2.389825 -1.672682 0.166938
H -1.579463 -1.176924 -1.339117
H 0.069335 -2.086381 0.374948
H -0.413872 -0.788687 1.493896
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 6.039380 -0.678108 0.511780
1 C 6.0000 0 12.011 3.701922 0.042660 1.193642
2 C 6.0000 0 12.011 1.363652 -0.176641 -0.425797
3 C 6.0000 0 12.011 0.216504 2.408953 -0.900725
4 C 6.0000 0 12.011 -2.279315 2.907675 -0.764715
5 C 6.0000 0 12.011 -4.248480 0.924734 -0.222884
6 C 6.0000 0 12.011 -3.181700 -1.758358 -0.490274
7 C 6.0000 0 12.011 -0.590902 -1.976304 0.784804
8 H 1.0000 0 1.008 7.665756 -0.471026 1.793613
9 H 1.0000 0 1.008 6.413016 -1.508595 -1.364062
10 H 1.0000 0 1.008 3.396101 0.873144 3.088390
11 H 1.0000 0 1.008 1.957860 -0.978360 -2.284527
12 H 1.0000 0 1.008 1.553086 3.940303 -1.365213
13 H 1.0000 0 1.008 -2.942785 4.858457 -1.089399
14 H 1.0000 0 1.008 -5.017045 1.214466 1.719101
15 H 1.0000 0 1.008 -5.895108 1.195069 -1.500241
16 H 1.0000 0 1.008 -4.516116 -3.160912 0.315467
17 H 1.0000 0 1.008 -2.984752 -2.224065 -2.530565
18 H 1.0000 0 1.008 0.131025 -3.942689 0.708549
19 H 1.0000 0 1.008 -0.782104 -1.490402 2.823055
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343750626185 0.00000000 0.00000000
C 2 1 0 1.509610046979 125.46764135 0.00000000
C 3 2 1 1.517807415104 110.64143601 240.52483592
C 4 3 2 1.348761866621 123.99969966 223.77813071
C 5 4 3 1.506366733326 123.45164750 357.48285004
C 6 5 4 1.534476661889 111.87047555 346.07720530
C 7 6 5 1.532382828920 110.98842272 44.68040239
H 1 2 3 1.101283557684 121.71735980 180.26435872
H 1 2 3 1.103444973035 121.30193879 0.19327963
H 2 1 3 1.106638627123 119.38169610 179.95728900
H 3 2 1 1.116390059507 107.36769244 358.18091629
H 4 3 2 1.103335774136 116.26898121 43.22691712
H 5 4 3 1.103834340052 119.08731759 178.35710625
H 6 5 4 1.115791432657 109.37402312 108.52647666
H 6 5 4 1.112041150195 109.67756342 223.01813430
H 7 6 5 1.109638105326 110.44739939 167.56158117
H 7 6 5 1.112337334642 109.20646230 284.38884171
H 8 7 6 1.109211623427 111.26771481 176.20831233
H 8 7 6 1.113427427086 109.13923084 59.03140119
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539320675775 0.00000000 0.00000000
C 2 1 0 2.852749557805 125.46764135 0.00000000
C 3 2 1 2.868240338581 110.64143601 240.52483592
C 4 3 2 2.548790547790 123.99969966 223.77813071
C 5 4 3 2.846620583235 123.45164750 357.48285004
C 6 5 4 2.899740649865 111.87047555 346.07720530
C 7 6 5 2.895783878982 110.98842272 44.68040239
H 1 2 3 2.081124319812 121.71735980 180.26435872
H 1 2 3 2.085208802889 121.30193879 0.19327963
H 2 1 3 2.091243934480 119.38169610 179.95728900
H 3 2 1 2.109671471100 107.36769244 358.18091629
H 4 3 2 2.085002446875 116.26898121 43.22691712
H 5 4 3 2.085944599916 119.08731759 178.35710625
H 6 5 4 2.108540230298 109.37402312 108.52647666
H 6 5 4 2.101453223520 109.67756342 223.01813430
H 7 6 5 2.096912126830 110.44739939 167.56158117
H 7 6 5 2.102012931009 109.20646230 284.38884171
H 8 7 6 2.096106192840 111.26771481 176.20831233
H 8 7 6 2.104072907190 109.13923084 59.03140119
************************************************************
* 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 ... 20
Number of basis functions ... 172
Number of shells ... 84
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 ... 524
# of shells in Aux-J ... 180
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 = 84
=> 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 ... 3570
Shell pairs after pre-screening ... 3361
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8723
la=0 lb=0: 1120 shell pairs
la=1 lb=0: 1257 shell pairs
la=1 lb=1: 381 shell pairs
la=2 lb=0: 360 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 33 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.84
MB left = 4088.16
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.623957566486 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.259e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 86436
Total number of batches ... 1359
Average number of points per batch ... 63
Average number of grid points per atom ... 4322
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -311.3831637302398008 0.00e+00 1.71e-04 9.80e-04 9.57e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -311.3831799004117897 -1.62e-05 8.63e-05 4.01e-04 1.01e-04 0.1
3 -311.3831812285305318 -1.33e-06 4.02e-05 3.61e-04 8.28e-05 0.1
4 -311.3831808896648567 3.39e-07 2.85e-05 2.79e-04 2.01e-04 0.1
5 -311.3831813086066518 -4.19e-07 1.01e-05 7.31e-05 1.19e-05 0.1
6 -311.3831812958382557 1.28e-08 6.52e-06 5.75e-05 2.00e-05 0.1
7 -311.3831813176529408 -2.18e-08 3.11e-06 2.71e-05 5.88e-06 0.1
8 -311.3831813158844284 1.77e-09 2.07e-06 1.86e-05 1.19e-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 : -311.38318131640307 Eh -8473.16713 eV
Components:
Nuclear Repulsion : 357.62395756648556 Eh 9731.44262 eV
Electronic Energy : -669.00713888288863 Eh -18204.60975 eV
One Electron Energy: -1127.14238464489472 Eh -30671.10357 eV
Two Electron Energy: 458.13524576200609 Eh 12466.49382 eV
Virial components:
Potential Energy : -618.92206241050417 Eh -16841.72553 eV
Kinetic Energy : 307.53888109410116 Eh 8368.55840 eV
Virial Ratio : 2.01250020878214
DFT components:
N(Alpha) : 30.000010458112 electrons
N(Beta) : 30.000010458112 electrons
N(Total) : 60.000020916224 electrons
E(X) : -45.332387413932 Eh
E(C) : -1.966538575212 Eh
E(XC) : -47.298925989144 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.7685e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8649e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0673e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2699e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1899e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8516e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018519403
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.401700719152
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000504155 -0.000074975 0.000036901
2 C : 0.000421080 -0.000008501 0.000157340
3 C : 0.000179997 -0.000045858 -0.000055766
4 C : 0.000036155 0.000376125 -0.000149242
5 C : -0.000248433 0.000403843 -0.000107093
6 C : -0.000411925 0.000080368 0.000001289
7 C : -0.000314699 -0.000275113 -0.000049804
8 C : -0.000092005 -0.000329893 0.000127710
9 H : 0.000078878 -0.000008173 0.000016132
10 H : 0.000115689 -0.000023532 -0.000009698
11 H : 0.000114563 0.000012295 0.000080021
12 H : 0.000076009 -0.000022195 -0.000047748
13 H : 0.000023405 0.000139076 -0.000053749
14 H : -0.000043388 0.000120577 -0.000021939
15 H : -0.000114683 0.000031521 0.000030240
16 H : -0.000107234 0.000024070 -0.000021970
17 H : -0.000084575 -0.000088240 0.000008384
18 H : -0.000081967 -0.000082386 -0.000041867
19 H : -0.000025570 -0.000145307 0.000025762
20 H : -0.000025451 -0.000083702 0.000075098
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 ... 0.0012535099
RMS gradient ... 0.0001618274
MAX gradient ... 0.0005041550
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000095583 0.000043557 -0.000011456
2 C : -0.000053462 0.000025170 0.000142279
3 C : 0.000000775 0.000132670 -0.000167097
4 C : -0.000032434 -0.000028297 -0.000010629
5 C : -0.000029453 0.000033500 0.000014219
6 C : 0.000066721 0.000147756 0.000136216
7 C : -0.000186613 -0.000084057 -0.000231881
8 C : 0.000153563 -0.000178731 0.000274996
9 H : 0.000048454 -0.000015692 -0.000032872
10 H : 0.000070444 -0.000010490 0.000009528
11 H : 0.000014149 -0.000014281 -0.000000589
12 H : 0.000010163 -0.000018611 0.000020118
13 H : 0.000078390 -0.000072545 -0.000017851
14 H : -0.000043863 -0.000016797 -0.000000897
15 H : -0.000009122 -0.000059485 -0.000010126
16 H : 0.000008953 -0.000035748 -0.000038417
17 H : 0.000037534 0.000025711 0.000097977
18 H : 0.000041098 0.000003787 0.000021517
19 H : -0.000054816 0.000002052 -0.000146511
20 H : -0.000024898 0.000120530 -0.000048524
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000675158 0.0000552036 0.0001551412
Norm of the Cartesian gradient ... 0.0006653021
RMS gradient ... 0.0000858901
MAX gradient ... 0.0002749955
-------
TIMINGS
-------
Total SCF gradient time .... 0.550 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.030 sec ( 5.5%)
RI-J Coulomb gradient .... 0.150 sec ( 27.2%)
XC gradient .... 0.338 sec ( 61.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.401700719 Eh
Current gradient norm .... 0.000665302 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 .... 0.999928734
Lowest eigenvalues of augmented Hessian:
-0.000001863 0.004351894 0.010973621 0.014642169 0.024928436
Length of the computed step .... 0.011939323
The final length of the internal step .... 0.011939323
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0012122546
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0029362554 RMS(Int)= 0.0012120613
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000932
Previously predicted energy change .... -0.000002801
Actually observed energy change .... -0.000003660
Ratio of predicted to observed change .... 1.306711682
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000036599 0.0000050000 YES
RMS gradient 0.0000420017 0.0001000000 YES
MAX gradient 0.0001965967 0.0003000000 YES
RMS step 0.0012122546 0.0020000000 YES
MAX step 0.0034437450 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.06
Max(Dihed) 0.20 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) 1.3438 0.000026 0.0000 1.3438
2. B(C 2,C 1) 1.5096 0.000050 -0.0000 1.5096
3. B(C 3,C 2) 1.5178 -0.000070 0.0002 1.5180
4. B(C 4,C 3) 1.3488 0.000055 0.0000 1.3488
5. B(C 5,C 4) 1.5064 -0.000013 0.0001 1.5065
6. B(C 6,C 5) 1.5345 0.000039 0.0001 1.5345
7. B(C 7,C 2) 1.5450 0.000040 0.0001 1.5451
8. B(C 7,C 6) 1.5324 0.000077 -0.0000 1.5323
9. B(H 8,C 0) 1.1013 0.000016 -0.0000 1.1013
10. B(H 9,C 0) 1.1034 0.000008 0.0000 1.1035
11. B(H 10,C 1) 1.1066 -0.000008 0.0000 1.1067
12. B(H 11,C 2) 1.1164 -0.000008 -0.0000 1.1164
13. B(H 12,C 3) 1.1033 0.000002 -0.0000 1.1033
14. B(H 13,C 4) 1.1038 -0.000001 0.0000 1.1038
15. B(H 14,C 5) 1.1158 -0.000014 -0.0000 1.1158
16. B(H 15,C 5) 1.1120 0.000012 -0.0000 1.1120
17. B(H 16,C 6) 1.1096 -0.000004 -0.0000 1.1096
18. B(H 17,C 6) 1.1123 -0.000017 0.0000 1.1124
19. B(H 18,C 7) 1.1092 -0.000016 0.0000 1.1093
20. B(H 19,C 7) 1.1134 -0.000018 0.0000 1.1135
21. A(C 1,C 0,H 8) 121.72 0.000031 -0.02 121.70
22. A(H 8,C 0,H 9) 116.98 -0.000090 0.05 117.03
23. A(C 1,C 0,H 9) 121.30 0.000059 -0.03 121.27
24. A(C 0,C 1,H 10) 119.38 -0.000004 0.00 119.39
25. A(C 0,C 1,C 2) 125.47 -0.000023 0.01 125.48
26. A(C 2,C 1,H 10) 115.15 0.000028 -0.01 115.14
27. A(C 3,C 2,C 7) 110.89 0.000033 -0.04 110.85
28. A(C 1,C 2,C 3) 110.64 -0.000018 0.02 110.66
29. A(C 7,C 2,H 11) 108.64 -0.000001 -0.02 108.62
30. A(C 1,C 2,C 7) 111.14 -0.000051 0.03 111.18
31. A(C 1,C 2,H 11) 107.37 0.000032 -0.02 107.35
32. A(C 3,C 2,H 11) 108.02 0.000006 0.01 108.03
33. A(C 2,C 3,C 4) 124.00 0.000012 -0.01 123.99
34. A(C 4,C 3,H 12) 119.73 0.000105 -0.03 119.70
35. A(C 2,C 3,H 12) 116.27 -0.000117 0.04 116.31
36. A(C 5,C 4,H 13) 117.46 -0.000026 0.01 117.47
37. A(C 3,C 4,H 13) 119.09 0.000066 -0.03 119.06
38. A(C 3,C 4,C 5) 123.45 -0.000040 0.02 123.47
39. A(H 14,C 5,H 15) 104.87 0.000024 -0.00 104.86
40. A(C 6,C 5,H 15) 110.56 -0.000061 0.03 110.59
41. A(C 4,C 5,H 15) 109.68 -0.000002 0.01 109.68
42. A(C 6,C 5,H 14) 110.25 -0.000040 0.00 110.26
43. A(C 4,C 5,H 14) 109.37 0.000036 -0.03 109.34
44. A(C 4,C 5,C 6) 111.87 0.000042 -0.00 111.87
45. A(C 7,C 6,H 17) 109.08 -0.000037 -0.01 109.07
46. A(C 5,C 6,H 17) 109.21 0.000046 -0.03 109.18
47. A(C 7,C 6,H 16) 110.48 -0.000025 0.03 110.51
48. A(C 5,C 6,H 16) 110.45 0.000014 0.00 110.45
49. A(C 5,C 6,C 7) 110.99 -0.000048 0.01 111.00
50. A(H 16,C 6,H 17) 106.52 0.000054 -0.01 106.52
51. A(H 18,C 7,H 19) 106.45 0.000197 -0.06 106.39
52. A(C 2,C 7,C 6) 111.71 -0.000035 -0.02 111.70
53. A(C 6,C 7,H 19) 109.14 -0.000060 0.02 109.16
54. A(C 2,C 7,H 19) 108.67 -0.000099 0.02 108.70
55. A(C 6,C 7,H 18) 111.27 -0.000032 0.03 111.30
56. A(C 2,C 7,H 18) 109.43 0.000038 0.01 109.44
57. D(C 2,C 1,C 0,H 8) -179.74 -0.000003 0.02 -179.72
58. D(C 2,C 1,C 0,H 9) 0.19 -0.000003 0.01 0.21
59. D(H 10,C 1,C 0,H 9) -179.85 -0.000002 0.01 -179.84
60. D(H 10,C 1,C 0,H 8) 0.22 -0.000002 0.01 0.23
61. D(C 3,C 2,C 1,H 10) 60.57 0.000008 -0.11 60.45
62. D(C 7,C 2,C 1,C 0) 116.87 0.000015 -0.11 116.75
63. D(H 11,C 2,C 1,C 0) -1.82 0.000025 -0.10 -1.92
64. D(C 3,C 2,C 1,C 0) -119.48 0.000009 -0.12 -119.60
65. D(C 7,C 2,C 1,H 10) -63.09 0.000014 -0.11 -63.20
66. D(C 4,C 3,C 2,H 11) 106.52 0.000022 -0.19 106.34
67. D(H 12,C 3,C 2,C 7) 167.03 -0.000008 -0.13 166.90
68. D(H 12,C 3,C 2,C 1) 43.23 0.000046 -0.16 43.07
69. D(C 4,C 3,C 2,C 7) -12.42 0.000000 -0.16 -12.57
70. D(C 4,C 3,C 2,C 1) -136.22 0.000055 -0.19 -136.41
71. D(C 5,C 4,C 3,C 2) -2.52 -0.000010 0.06 -2.46
72. D(H 13,C 4,C 3,H 12) -1.07 -0.000006 -0.01 -1.08
73. D(H 13,C 4,C 3,C 2) 178.36 -0.000016 0.02 178.38
74. D(C 5,C 4,C 3,H 12) 178.05 -0.000000 0.03 178.08
75. D(H 14,C 5,C 4,H 13) -72.33 -0.000015 0.09 -72.25
76. D(H 14,C 5,C 4,C 3) 108.53 -0.000022 0.04 108.57
77. D(C 6,C 5,C 4,H 13) 165.22 -0.000018 0.10 165.32
78. D(H 15,C 5,C 4,C 3) -136.98 0.000026 0.03 -136.95
79. D(C 6,C 5,C 4,C 3) -13.92 -0.000025 0.06 -13.86
80. D(H 16,C 6,C 5,H 15) -69.88 -0.000033 0.00 -69.88
81. D(H 16,C 6,C 5,H 14) 45.62 -0.000063 0.02 45.63
82. D(H 16,C 6,C 5,C 4) 167.56 -0.000016 -0.02 167.54
83. D(C 7,C 6,C 5,H 15) 167.24 0.000022 -0.04 167.20
84. D(C 7,C 6,C 5,H 14) -77.27 -0.000008 -0.03 -77.29
85. D(C 7,C 6,C 5,C 4) 44.68 0.000039 -0.06 44.62
86. D(C 6,C 7,C 2,C 3) 43.41 0.000021 0.14 43.55
87. D(C 6,C 7,C 2,C 1) 166.93 -0.000015 0.16 167.09
88. D(H 18,C 7,C 6,H 17) -63.43 -0.000005 -0.10 -63.53
89. D(H 18,C 7,C 6,H 16) 53.34 0.000024 -0.10 53.25
90. D(C 2,C 7,C 6,H 17) 59.20 -0.000005 -0.08 59.12
91. D(C 2,C 7,C 6,H 16) 175.97 0.000025 -0.07 175.90
92. D(C 2,C 7,C 6,C 5) -61.17 -0.000008 -0.05 -61.21
93. D(H 18,C 7,C 2,H 11) 48.52 -0.000044 0.18 48.70
94. D(H 18,C 7,C 6,C 5) 176.21 -0.000009 -0.07 176.14
95. D(H 18,C 7,C 2,C 3) 167.09 -0.000017 0.17 167.26
96. D(H 18,C 7,C 2,C 1) -69.40 -0.000053 0.20 -69.20
97. D(C 6,C 7,C 2,H 11) -75.15 -0.000006 0.15 -75.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.388 %)
Internal coordinates : 0.000 s ( 0.388 %)
B/P matrices and projection : 0.001 s (11.953 %)
Hessian update/contruction : 0.000 s ( 4.332 %)
Making the step : 0.001 s (10.625 %)
Converting the step to Cartesian: 0.000 s ( 0.981 %)
Storing new data : 0.000 s ( 0.347 %)
Checking convergence : 0.000 s ( 0.409 %)
Final printing : 0.003 s (70.556 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 9 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.196271 -0.360788 0.269338
C 1.960213 0.022831 0.630969
C 0.721692 -0.092523 -0.224364
C 0.114099 1.275910 -0.474580
C -1.206965 1.538702 -0.404286
C -2.248945 0.488596 -0.119608
C -1.682933 -0.930854 -0.259604
C -0.312641 -1.044724 0.416711
H 4.057513 -0.251652 0.946952
H 3.391842 -0.801580 -0.723178
H 1.799933 0.463729 1.633280
H 1.034978 -0.516744 -1.208341
H 0.820679 2.087457 -0.718444
H -1.558074 2.571128 -0.575411
H -2.657425 0.642082 0.907315
H -3.119233 0.631144 -0.797018
H -2.389250 -1.673503 0.165665
H -1.577048 -1.177244 -1.339143
H 0.070170 -2.085133 0.378695
H -0.414879 -0.786832 1.495050
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 6.040077 -0.681790 0.508974
1 C 6.0000 0 12.011 3.704266 0.043144 1.192359
2 C 6.0000 0 12.011 1.363801 -0.174844 -0.423986
3 C 6.0000 0 12.011 0.215617 2.411120 -0.896827
4 C 6.0000 0 12.011 -2.280834 2.907725 -0.763990
5 C 6.0000 0 12.011 -4.249889 0.923314 -0.226026
6 C 6.0000 0 12.011 -3.180283 -1.759060 -0.490581
7 C 6.0000 0 12.011 -0.590805 -1.974243 0.787469
8 H 1.0000 0 1.008 7.667588 -0.475554 1.789479
9 H 1.0000 0 1.008 6.409652 -1.514766 -1.366608
10 H 1.0000 0 1.008 3.401381 0.876322 3.086452
11 H 1.0000 0 1.008 1.955825 -0.976504 -2.283433
12 H 1.0000 0 1.008 1.550858 3.944723 -1.357663
13 H 1.0000 0 1.008 -2.944333 4.858728 -1.087369
14 H 1.0000 0 1.008 -5.021806 1.213359 1.714577
15 H 1.0000 0 1.008 -5.894495 1.192690 -1.506145
16 H 1.0000 0 1.008 -4.515029 -3.162463 0.313062
17 H 1.0000 0 1.008 -2.980188 -2.224668 -2.530613
18 H 1.0000 0 1.008 0.132602 -3.940331 0.715629
19 H 1.0000 0 1.008 -0.784007 -1.486897 2.825236
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343793362023 0.00000000 0.00000000
C 2 1 0 1.509580908739 125.47651548 0.00000000
C 3 2 1 1.518020518339 110.66436663 240.40201577
C 4 3 2 1.348781910006 123.99184004 223.59204140
C 5 4 3 1.506480629162 123.46908854 357.54104244
C 6 5 4 1.534538439024 111.86505104 346.13944574
C 7 6 5 1.532341369286 110.99666781 44.61583545
H 1 2 3 1.101275966194 121.69968895 180.28268928
H 1 2 3 1.103463760645 121.27287801 0.20757285
H 2 1 3 1.106665508990 119.38592899 179.94869580
H 3 2 1 1.116387545865 107.34960846 358.07842348
H 4 3 2 1.103328151705 116.30634164 43.06537502
H 5 4 3 1.103841164040 119.05796313 178.37429470
H 6 5 4 1.115788734815 109.34439261 108.56994737
H 6 5 4 1.112027610594 109.68436915 223.04646947
H 7 6 5 1.109623913618 110.44666577 167.54279153
H 7 6 5 1.112350157970 109.18026606 284.34615155
H 8 7 6 1.109252234415 111.29586001 176.13927825
H 8 7 6 1.113452861149 109.15469817 59.01393912
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539401434805 0.00000000 0.00000000
C 2 1 0 2.852694494513 125.47651548 0.00000000
C 3 2 1 2.868643045333 110.66436663 240.40201577
C 4 3 2 2.548828424299 123.99184004 223.59204140
C 5 4 3 2.846835815173 123.46908854 357.54104244
C 6 5 4 2.899857391731 111.86505104 346.13944574
C 7 6 5 2.895705531628 110.99666781 44.61583545
H 1 2 3 2.081109973975 121.69968895 180.28268928
H 1 2 3 2.085244306327 121.27287801 0.20757285
H 2 1 3 2.091294733847 119.38592899 179.94869580
H 3 2 1 2.109666721006 107.34960846 358.07842348
H 4 3 2 2.084988042567 116.30634164 43.06537502
H 5 4 3 2.085957495384 119.05796313 178.37429470
H 6 5 4 2.108535132114 109.34439261 108.56994737
H 6 5 4 2.101427637381 109.68436915 223.04646947
H 7 6 5 2.096885308389 110.44666577 167.54279153
H 7 6 5 2.102037163587 109.18026606 284.34615155
H 8 7 6 2.096182936484 111.29586001 176.13927825
H 8 7 6 2.104120970603 109.15469817 59.01393912
---------------------
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 8H basis set group => 2
Atom 9H basis set group => 2
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
---------------------------------
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 8H basis set group => 2
Atom 9H basis set group => 2
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
************************************************************
* 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 ... 20
Number of basis functions ... 172
Number of shells ... 84
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 ... 524
# of shells in Aux-J ... 180
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 = 84
=> 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 ... 3570
Shell pairs after pre-screening ... 3361
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8723
la=0 lb=0: 1120 shell pairs
la=1 lb=0: 1257 shell pairs
la=1 lb=1: 381 shell pairs
la=2 lb=0: 360 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 33 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.84
MB left = 4088.16
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.603259109332 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.268e-04
Time for diagonalization ... 0.002 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 ... 0.003 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 ... 86437
Total number of batches ... 1359
Average number of points per batch ... 63
Average number of grid points per atom ... 4322
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 524
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 60
Basis Dimension Dim .... 172
Nuclear Repulsion ENuc .... 357.6032591093 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -311.3831774002686075 0.00e+00 1.05e-04 5.80e-04 6.35e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -311.3831836913350912 -6.29e-06 5.36e-05 2.39e-04 6.68e-05 0.1
3 -311.3831842410466493 -5.50e-07 1.74e-05 1.86e-04 3.54e-05 0.1
4 -311.3831841681514447 7.29e-08 1.21e-05 1.38e-04 9.58e-05 0.1
5 -311.3831842540918728 -8.59e-08 4.07e-06 3.36e-05 4.72e-06 0.1
6 -311.3831842543224298 -2.31e-10 2.37e-06 2.75e-05 1.04e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.38318425577921 Eh -8473.16721 eV
Components:
Nuclear Repulsion : 357.60325910933187 Eh 9730.87939 eV
Electronic Energy : -668.98644336511109 Eh -18204.04660 eV
One Electron Energy: -1127.10115087334020 Eh -30669.98155 eV
Two Electron Energy: 458.11470750822912 Eh 12465.93495 eV
Virial components:
Potential Energy : -618.92107599352664 Eh -16841.69869 eV
Kinetic Energy : 307.53789173774743 Eh 8368.53148 eV
Virial Ratio : 2.01250347557598
DFT components:
N(Alpha) : 30.000009613438 electrons
N(Beta) : 30.000009613438 electrons
N(Total) : 60.000019226876 electrons
E(X) : -45.332145436037 Eh
E(C) : -1.966515969238 Eh
E(XC) : -47.298661405275 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.3056e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.7549e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.3688e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.2506e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0381e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.0120e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.905876 -269.5526
1 2.0000 -9.899445 -269.3776
2 2.0000 -9.899313 -269.3740
3 2.0000 -9.896052 -269.2853
4 2.0000 -9.895870 -269.2803
5 2.0000 -9.893858 -269.2256
6 2.0000 -9.891739 -269.1679
7 2.0000 -9.891211 -269.1535
8 2.0000 -0.756227 -20.5780
9 2.0000 -0.699429 -19.0324
10 2.0000 -0.659523 -17.9465
11 2.0000 -0.640978 -17.4419
12 2.0000 -0.553925 -15.0731
13 2.0000 -0.532601 -14.4928
14 2.0000 -0.490380 -13.3439
15 2.0000 -0.456101 -12.4111
16 2.0000 -0.438912 -11.9434
17 2.0000 -0.401094 -10.9143
18 2.0000 -0.387207 -10.5364
19 2.0000 -0.378519 -10.3000
20 2.0000 -0.364624 -9.9219
21 2.0000 -0.345215 -9.3938
22 2.0000 -0.340040 -9.2529
23 2.0000 -0.325683 -8.8623
24 2.0000 -0.308829 -8.4037
25 2.0000 -0.285130 -7.7588
26 2.0000 -0.276091 -7.5128
27 2.0000 -0.270816 -7.3693
28 2.0000 -0.227876 -6.2008
29 2.0000 -0.210332 -5.7234
30 0.0000 -0.030512 -0.8303
31 0.0000 -0.005119 -0.1393
32 0.0000 0.036442 0.9917
33 0.0000 0.052715 1.4345
34 0.0000 0.068565 1.8657
35 0.0000 0.074958 2.0397
36 0.0000 0.086518 2.3543
37 0.0000 0.088519 2.4087
38 0.0000 0.106960 2.9105
39 0.0000 0.113241 3.0815
40 0.0000 0.127033 3.4567
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.054267
1 C : -0.036678
2 C : -0.020690
3 C : -0.034377
4 C : -0.085333
5 C : 0.037867
6 C : -0.007695
7 C : 0.006884
8 H : 0.030671
9 H : 0.023508
10 H : 0.009056
11 H : 0.015413
12 H : 0.000407
13 H : 0.002939
14 H : 0.028431
15 H : 0.021882
16 H : 0.013910
17 H : 0.018865
18 H : 0.015931
19 H : 0.013276
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.128332 s : 3.128332
pz : 0.926183 p : 2.903147
px : 0.967086
py : 1.009879
dz2 : 0.004219 d : 0.022788
dxz : 0.007941
dyz : 0.001826
dx2y2 : 0.004520
dxy : 0.004282
1 C s : 3.169372 s : 3.169372
pz : 0.943430 p : 2.835070
px : 0.931495
py : 0.960145
dz2 : 0.006975 d : 0.032236
dxz : 0.009116
dyz : 0.002900
dx2y2 : 0.006141
dxy : 0.007104
2 C s : 3.038496 s : 3.038496
pz : 0.994970 p : 2.941264
px : 0.970685
py : 0.975608
dz2 : 0.007449 d : 0.040931
dxz : 0.008547
dyz : 0.007324
dx2y2 : 0.008761
dxy : 0.008849
3 C s : 3.170490 s : 3.170490
pz : 1.006077 p : 2.832981
px : 0.932415
py : 0.894489
dz2 : 0.002031 d : 0.030905
dxz : 0.006032
dyz : 0.003116
dx2y2 : 0.008168
dxy : 0.011558
4 C s : 3.170011 s : 3.170011
pz : 0.996746 p : 2.883580
px : 0.987066
py : 0.899768
dz2 : 0.002334 d : 0.031742
dxz : 0.007385
dyz : 0.001715
dx2y2 : 0.010276
dxy : 0.010033
5 C s : 2.964650 s : 2.964650
pz : 0.998516 p : 2.964460
px : 1.003901
py : 0.962043
dz2 : 0.005756 d : 0.033023
dxz : 0.007473
dyz : 0.004851
dx2y2 : 0.007345
dxy : 0.007598
6 C s : 3.018763 s : 3.018763
pz : 0.999266 p : 2.956285
px : 0.966430
py : 0.990588
dz2 : 0.008068 d : 0.032647
dxz : 0.005140
dyz : 0.004552
dx2y2 : 0.006153
dxy : 0.008734
7 C s : 3.030120 s : 3.030120
pz : 0.999825 p : 2.930734
px : 0.950499
py : 0.980410
dz2 : 0.008942 d : 0.032262
dxz : 0.005985
dyz : 0.002800
dx2y2 : 0.007421
dxy : 0.007115
8 H s : 0.946320 s : 0.946320
pz : 0.007998 p : 0.023009
px : 0.009998
py : 0.005013
9 H s : 0.953440 s : 0.953440
pz : 0.012043 p : 0.023053
px : 0.004602
py : 0.006408
10 H s : 0.968795 s : 0.968795
pz : 0.012045 p : 0.022149
px : 0.003899
py : 0.006204
11 H s : 0.963499 s : 0.963499
pz : 0.010990 p : 0.021087
px : 0.004738
py : 0.005360
12 H s : 0.977398 s : 0.977398
pz : 0.005329 p : 0.022195
px : 0.007959
py : 0.008907
13 H s : 0.974980 s : 0.974980
pz : 0.005087 p : 0.022081
px : 0.004692
py : 0.012301
14 H s : 0.949398 s : 0.949398
pz : 0.011943 p : 0.022171
px : 0.005968
py : 0.004260
15 H s : 0.956158 s : 0.956158
pz : 0.008267 p : 0.021960
px : 0.009543
py : 0.004150
16 H s : 0.964474 s : 0.964474
pz : 0.006059 p : 0.021617
px : 0.007575
py : 0.007982
17 H s : 0.959411 s : 0.959411
pz : 0.012426 p : 0.021725
px : 0.004496
py : 0.004803
18 H s : 0.962484 s : 0.962484
pz : 0.004790 p : 0.021584
px : 0.004939
py : 0.011856
19 H s : 0.965035 s : 0.965035
pz : 0.012272 p : 0.021689
px : 0.004194
py : 0.005223
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.074841
1 C : -0.021270
2 C : -0.045950
3 C : -0.042643
4 C : -0.045333
5 C : -0.050217
6 C : -0.043939
7 C : -0.032959
8 H : 0.028054
9 H : 0.024536
10 H : 0.028134
11 H : 0.037554
12 H : 0.028145
13 H : 0.027621
14 H : 0.036471
15 H : 0.035232
16 H : 0.028218
17 H : 0.028077
18 H : 0.028848
19 H : 0.026263
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.898680 s : 2.898680
pz : 1.037412 p : 3.111662
px : 1.063275
py : 1.010975
dz2 : 0.012686 d : 0.064498
dxz : 0.023064
dyz : 0.005077
dx2y2 : 0.013373
dxy : 0.010298
1 C s : 2.891469 s : 2.891469
pz : 1.024635 p : 3.044704
px : 1.059965
py : 0.960104
dz2 : 0.018164 d : 0.085097
dxz : 0.026229
dyz : 0.007160
dx2y2 : 0.017211
dxy : 0.016332
2 C s : 2.844383 s : 2.844383
pz : 1.045525 p : 3.098343
px : 1.017984
py : 1.034834
dz2 : 0.017842 d : 0.103224
dxz : 0.023542
dyz : 0.017733
dx2y2 : 0.020856
dxy : 0.023252
3 C s : 2.884547 s : 2.884547
pz : 0.988222 p : 3.074610
px : 1.070341
py : 1.016047
dz2 : 0.005161 d : 0.083486
dxz : 0.013016
dyz : 0.006259
dx2y2 : 0.025248
dxy : 0.033801
4 C s : 2.882101 s : 2.882101
pz : 0.980925 p : 3.078937
px : 1.073969
py : 1.024043
dz2 : 0.005723 d : 0.084294
dxz : 0.015142
dyz : 0.003292
dx2y2 : 0.029569
dxy : 0.030568
5 C s : 2.843641 s : 2.843641
pz : 1.057894 p : 3.120511
px : 1.034349
py : 1.028269
dz2 : 0.016278 d : 0.086065
dxz : 0.020204
dyz : 0.009497
dx2y2 : 0.018077
dxy : 0.022009
6 C s : 2.846867 s : 2.846867
pz : 1.057932 p : 3.113043
px : 1.029450
py : 1.025661
dz2 : 0.021563 d : 0.084030
dxz : 0.013332
dyz : 0.010084
dx2y2 : 0.017469
dxy : 0.021582
7 C s : 2.851055 s : 2.851055
pz : 1.047714 p : 3.098406
px : 1.012232
py : 1.038460
dz2 : 0.023050 d : 0.083498
dxz : 0.015345
dyz : 0.006997
dx2y2 : 0.019478
dxy : 0.018627
8 H s : 0.905078 s : 0.905078
pz : 0.023704 p : 0.066868
px : 0.028654
py : 0.014510
9 H s : 0.908820 s : 0.908820
pz : 0.036600 p : 0.066643
px : 0.011151
py : 0.018892
10 H s : 0.906071 s : 0.906071
pz : 0.036848 p : 0.065795
px : 0.011165
py : 0.017782
11 H s : 0.897907 s : 0.897907
pz : 0.033959 p : 0.064539
px : 0.014066
py : 0.016513
12 H s : 0.904569 s : 0.904569
pz : 0.015926 p : 0.067287
px : 0.022598
py : 0.028763
13 H s : 0.905720 s : 0.905720
pz : 0.015092 p : 0.066659
px : 0.013705
py : 0.037862
14 H s : 0.899341 s : 0.899341
pz : 0.035168 p : 0.064189
px : 0.016027
py : 0.012993
15 H s : 0.900476 s : 0.900476
pz : 0.022572 p : 0.064292
px : 0.028667
py : 0.013054
16 H s : 0.907314 s : 0.907314
pz : 0.016350 p : 0.064468
px : 0.023620
py : 0.024498
17 H s : 0.907745 s : 0.907745
pz : 0.037850 p : 0.064178
px : 0.012779
py : 0.013549
18 H s : 0.906355 s : 0.906355
pz : 0.012385 p : 0.064797
px : 0.015889
py : 0.036524
19 H s : 0.909316 s : 0.909316
pz : 0.038216 p : 0.064421
px : 0.012570
py : 0.013635
*****************************
* 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 6.0543 6.0000 -0.0543 3.9405 3.9405 -0.0000
1 C 6.0367 6.0000 -0.0367 4.0495 4.0495 -0.0000
2 C 6.0207 6.0000 -0.0207 3.9525 3.9525 -0.0000
3 C 6.0344 6.0000 -0.0344 3.9474 3.9474 -0.0000
4 C 6.0853 6.0000 -0.0853 4.0120 4.0120 -0.0000
5 C 5.9621 6.0000 0.0379 3.9975 3.9975 0.0000
6 C 6.0077 6.0000 -0.0077 4.1011 4.1011 0.0000
7 C 5.9931 6.0000 0.0069 4.0333 4.0333 -0.0000
8 H 0.9693 1.0000 0.0307 0.9741 0.9741 -0.0000
9 H 0.9765 1.0000 0.0235 0.9855 0.9855 -0.0000
10 H 0.9909 1.0000 0.0091 0.9874 0.9874 0.0000
11 H 0.9846 1.0000 0.0154 0.9853 0.9853 -0.0000
12 H 0.9996 1.0000 0.0004 0.9853 0.9853 -0.0000
13 H 0.9971 1.0000 0.0029 0.9806 0.9806 0.0000
14 H 0.9716 1.0000 0.0284 0.9788 0.9788 -0.0000
15 H 0.9781 1.0000 0.0219 0.9765 0.9765 0.0000
16 H 0.9861 1.0000 0.0139 0.9740 0.9740 0.0000
17 H 0.9811 1.0000 0.0189 0.9763 0.9763 -0.0000
18 H 0.9841 1.0000 0.0159 0.9782 0.9782 0.0000
19 H 0.9867 1.0000 0.0133 0.9876 0.9876 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 2.0008 B( 0-C , 8-H ) : 0.9412 B( 0-C , 9-H ) : 0.9445
B( 1-C , 2-C ) : 1.0188 B( 1-C , 10-H ) : 0.9479 B( 2-C , 3-C ) : 0.9787
B( 2-C , 7-C ) : 1.0434 B( 2-C , 11-H ) : 0.8854 B( 3-C , 4-C ) : 1.9134
B( 3-C , 12-H ) : 0.9574 B( 4-C , 5-C ) : 1.0416 B( 4-C , 13-H ) : 0.9518
B( 5-C , 6-C ) : 1.0978 B( 5-C , 14-H ) : 0.9109 B( 5-C , 15-H ) : 0.9205
B( 6-C , 7-C ) : 1.0864 B( 6-C , 16-H ) : 0.9282 B( 6-C , 17-H ) : 0.9328
B( 7-C , 18-H ) : 0.9284 B( 7-C , 19-H ) : 0.9330
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.082 sec
Sum of individual times .... 0.976 sec ( 90.1%)
SCF preparation .... 0.404 sec ( 37.3%)
Fock matrix formation .... 0.505 sec ( 46.7%)
Startup .... 0.001 sec ( 0.2% of F)
Split-RI-J .... 0.180 sec ( 35.7% of F)
XC integration .... 0.395 sec ( 78.1% of F)
Basis function eval. .... 0.105 sec ( 26.7% of XC)
Density eval. .... 0.056 sec ( 14.2% of XC)
XC-Functional eval. .... 0.018 sec ( 4.6% of XC)
XC-Potential eval. .... 0.064 sec ( 16.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.005 sec ( 0.5%)
Total Energy calculation .... 0.003 sec ( 0.3%)
Population analysis .... 0.021 sec ( 1.9%)
Orbital Transformation .... 0.004 sec ( 0.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.006 sec ( 0.5%)
SOSCF solution .... 0.027 sec ( 2.5%)
Finished LeanSCF after 1.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.018517697
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.401701952637
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 20
Number of basis functions ... 172
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 ... 0.103939 0.172429 -0.031794
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 : -311.3831842557792129 Eh
Basis : AO
X Y Z
Electronic contribution: 0.904706493 1.789487033 -0.342132439
Nuclear contribution : -1.126578952 -1.868937449 0.344610801
-----------------------------------------
Total Dipole Moment : -0.221872459 -0.079450415 0.002478362
-----------------------------------------
Magnitude (a.u.) : 0.235681775
Magnitude (Debye) : 0.599055464
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.146737 0.044865 0.037025
Rotational constants in MHz : 4399.053912 1345.032494 1109.972981
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.208673 -0.109280 0.007699
x,y,z [Debye]: 0.530405 -0.277768 0.019570
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 8.8 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
Extension of the D3 dispersion coefficient model
J. Chem. Phys. 2017 147 , 034112
doi.org/10.1063/1.4993215
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
A generally applicable atomic-charge dependent London dispersion correction
J. Chem. Phys. 2019 150 , 154122
doi.org/10.1063/1.5090222
4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
Extension and evaluation of the D4 London-dispersion model for periodic systems
Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
doi.org/10.1039/D0CP00502A
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
doi.org/10.1039/D4CP01514B
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 43.006 sec (= 0.717 min)
Startup calculation ... 9.379 sec (= 0.156 min) 21.8 %
SCF iterations ... 22.078 sec (= 0.368 min) 51.3 %
Property calculations ... 0.654 sec (= 0.011 min) 1.5 %
SCF Gradient evaluation ... 10.844 sec (= 0.181 min) 25.2 %
Geometry relaxation ... 0.051 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 49 seconds 554 msec
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