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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 11:24:35 2026
* Host name: algochem-pc1
* Process ID: 17521
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,3}
***********************************
***************************************
The coordinates will be read from file: orca.xyz
***************************************
Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)
Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !PBE D4 DEF2-SVP OPT
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> * xyzfile 0 1 orca.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... (2022) Redundant Internals
Initial Hessian InHess .... Almloef's Model
Max. no of cycles MaxIter .... 78
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in redundant internal coordinates (2022)
Making redundant internal coordinates ... (2022 redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
The number of degrees of freedom .... 112
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.4816 0.446281
2. B(C 2,C 1) 1.5042 0.410783
3. B(C 3,C 2) 1.5115 0.399778
4. B(C 4,C 3) 1.4678 0.469396
5. B(C 5,C 4) 1.3457 0.735292
6. B(C 6,C 3) 1.5187 0.389384
7. B(C 7,C 6) 1.4879 0.436012
8. B(C 8,C 7) 1.3293 0.780987
9. B(C 9,C 0) 1.3154 0.821881
10. B(H 10,C 0) 1.0847 0.367153
11. B(H 11,C 1) 1.1124 0.331638
12. B(H 12,C 1) 1.1064 0.339098
13. B(H 13,C 2) 1.1094 0.335290
14. B(H 14,C 2) 1.1035 0.342695
15. B(H 15,C 3) 1.0958 0.352526
16. B(H 16,C 4) 1.0946 0.354055
17. B(H 17,C 5) 1.0839 0.368243
18. B(H 18,C 5) 1.0936 0.355343
19. B(H 19,C 6) 1.1123 0.331733
20. B(H 20,C 6) 1.1136 0.330152
21. B(H 21,C 7) 1.0831 0.369364
22. B(H 22,C 8) 1.0842 0.367803
23. B(H 23,C 8) 1.0844 0.367586
24. B(H 24,C 9) 1.1021 0.344427
25. B(H 25,C 9) 1.0857 0.365819
26. A(C 1,C 0,C 9) 124.5293 0.430423
27. A(C 9,C 0,H 10) 118.5232 0.371532
28. A(C 1,C 0,H 10) 116.9474 0.335061
29. A(C 0,C 1,C 2) 113.0120 0.380824
30. A(C 2,C 1,H 12) 112.5034 0.326183
31. A(C 0,C 1,H 12) 109.1871 0.330674
32. A(C 0,C 1,H 11) 107.4156 0.329460
33. A(C 2,C 1,H 11) 107.5580 0.324991
34. A(H 11,C 1,H 12) 106.8396 0.284436
35. A(H 13,C 2,H 14) 107.2052 0.285390
36. A(C 1,C 2,C 3) 112.6340 0.373645
37. A(C 3,C 2,H 13) 111.2858 0.324127
38. A(C 1,C 2,H 13) 107.4856 0.325577
39. A(C 1,C 2,H 14) 112.9575 0.326750
40. A(C 3,C 2,H 14) 105.1939 0.325293
41. A(C 2,C 3,C 4) 113.8416 0.382370
42. A(C 4,C 3,C 6) 107.2311 0.380625
43. A(C 6,C 3,H 15) 109.6202 0.325397
44. A(C 4,C 3,H 15) 109.7516 0.335610
45. A(C 2,C 3,H 15) 109.2711 0.326810
46. A(C 2,C 3,C 6) 107.0186 0.370219
47. A(C 5,C 4,H 16) 116.3382 0.362246
48. A(C 3,C 4,H 16) 122.4309 0.335852
49. A(C 3,C 4,C 5) 121.2309 0.425754
50. A(H 17,C 5,H 18) 119.3186 0.291254
51. A(C 4,C 5,H 18) 118.2598 0.362471
52. A(C 4,C 5,H 17) 122.4217 0.364687
53. A(C 7,C 6,H 19) 108.7314 0.328212
54. A(C 3,C 6,H 19) 111.6377 0.322166
55. A(C 3,C 6,C 7) 110.3001 0.375796
56. A(H 19,C 6,H 20) 107.7649 0.283270
57. A(C 7,C 6,H 20) 111.2342 0.327954
58. A(C 3,C 6,H 20) 107.1565 0.321914
59. A(C 8,C 7,H 21) 119.5636 0.368667
60. A(C 6,C 7,H 21) 117.0425 0.334101
61. A(C 6,C 7,C 8) 123.3939 0.424728
62. A(H 22,C 8,H 23) 116.6439 0.292755
63. A(C 7,C 8,H 23) 120.2316 0.368362
64. A(C 7,C 8,H 22) 123.1245 0.368399
65. A(H 24,C 9,H 25) 117.5390 0.289531
66. A(C 0,C 9,H 25) 118.9109 0.371300
67. A(C 0,C 9,H 24) 123.5501 0.367476
68. D(H 11,C 1,C 0,H 10) 61.5315 0.014690
69. D(H 11,C 1,C 0,C 9) -118.4689 0.014690
70. D(C 2,C 1,C 0,C 9) 0.0029 0.014690
71. D(C 2,C 1,C 0,H 10) -179.9967 0.014690
72. D(H 12,C 1,C 0,C 9) 126.0239 0.014690
73. D(C 3,C 2,C 1,H 11) -61.6294 0.013366
74. D(C 3,C 2,C 1,C 0) 179.9817 0.013366
75. D(H 13,C 2,C 1,H 11) 175.4336 0.013366
76. D(H 13,C 2,C 1,C 0) 57.0447 0.013366
77. D(H 13,C 2,C 1,H 12) -67.1809 0.013366
78. D(C 3,C 2,C 1,H 12) 55.7562 0.013366
79. D(C 4,C 3,C 2,H 14) 176.5549 0.012681
80. D(C 4,C 3,C 2,C 1) -59.9999 0.012681
81. D(C 6,C 3,C 2,C 1) -178.2915 0.012681
82. D(C 4,C 3,C 2,H 13) 60.7850 0.012681
83. D(C 6,C 3,C 2,H 14) 58.2633 0.012681
84. D(C 6,C 3,C 2,H 13) -57.5066 0.012681
85. D(H 16,C 4,C 3,C 6) 59.9992 0.016244
86. D(H 16,C 4,C 3,C 2) -58.1705 0.016244
87. D(C 5,C 4,C 3,H 15) -0.9946 0.016244
88. D(C 5,C 4,C 3,C 6) -120.0007 0.016244
89. D(C 5,C 4,C 3,C 2) 121.8296 0.016244
90. D(H 18,C 5,C 4,H 16) 179.9995 0.038412
91. D(H 18,C 5,C 4,C 3) -0.0005 0.038412
92. D(H 17,C 5,C 4,H 16) -0.0000 0.038412
93. D(H 17,C 5,C 4,C 3) 179.9999 0.038412
94. D(H 19,C 6,C 3,C 2) -178.9956 0.012056
95. D(C 7,C 6,C 3,H 15) 178.3951 0.012056
96. D(C 7,C 6,C 3,C 4) -62.5142 0.012056
97. D(H 19,C 6,C 3,C 4) 58.4897 0.012056
98. D(C 7,C 6,C 3,C 2) 60.0005 0.012056
99. D(H 19,C 6,C 3,H 15) -60.6010 0.012056
100. D(H 21,C 7,C 6,H 19) -62.7220 0.014032
101. D(H 21,C 7,C 6,C 3) 60.0011 0.014032
102. D(C 8,C 7,C 6,H 20) -1.2373 0.014032
103. D(C 8,C 7,C 6,H 19) 117.2785 0.014032
104. D(C 8,C 7,C 6,C 3) -119.9984 0.014032
105. D(H 23,C 8,C 7,H 21) 179.9998 0.043852
106. D(H 23,C 8,C 7,C 6) -0.0007 0.043852
107. D(H 22,C 8,C 7,H 21) 0.0005 0.043852
108. D(H 22,C 8,C 7,C 6) 180.0000 0.043852
109. D(H 25,C 9,C 0,H 10) 179.9998 0.049102
110. D(H 25,C 9,C 0,C 1) 0.0002 0.049102
111. D(H 24,C 9,C 0,H 10) -0.0005 0.049102
112. D(H 24,C 9,C 0,C 1) 180.0000 0.049102
-----------------------------------------------------------------
Number of atoms .... 26
Number of degrees of freedom .... 112
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.962706 -0.484809 -0.132262
C 1.635652 -0.931930 0.351605
C 0.590495 0.147630 0.283206
C -0.759731 -0.317704 0.778308
C -1.312896 -1.446414 0.020287
C -1.628299 -2.605949 0.625956
C -1.719300 0.847948 0.614034
C -1.804237 1.249027 -0.816300
C -1.481865 2.461095 -1.256643
C 3.224711 0.724105 -0.579558
H 3.765106 -1.214410 -0.110957
H 1.750633 -1.220506 1.419765
H 1.337478 -1.845340 -0.196849
H 0.536279 0.492881 -0.769743
H 0.838438 1.026608 0.902562
H -0.683756 -0.585183 1.838228
H -1.491992 -1.397568 -1.058465
H -2.037717 -3.451447 0.085236
H -1.462019 -2.689174 1.703652
H -2.740140 0.592810 0.974701
H -1.334637 1.681457 1.244495
H -2.148854 0.499622 -1.518230
H -1.545430 2.748691 -2.300109
H -1.135614 3.219650 -0.563371
H 4.218777 1.039555 -0.935897
H 2.426214 1.459353 -0.603650
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.598703 -0.916156 -0.249939
1 C 6.0000 0 12.011 3.090934 -1.761092 0.664437
2 C 6.0000 0 12.011 1.115874 0.278980 0.535182
3 C 6.0000 0 12.011 -1.435684 -0.600374 1.470789
4 C 6.0000 0 12.011 -2.481014 -2.733326 0.038337
5 C 6.0000 0 12.011 -3.077039 -4.924530 1.182885
6 C 6.0000 0 12.011 -3.249006 1.602389 1.160356
7 C 6.0000 0 12.011 -3.409514 2.360319 -1.542583
8 C 6.0000 0 12.011 -2.800319 4.650796 -2.374711
9 C 6.0000 0 12.011 6.093821 1.368360 -1.095206
10 H 1.0000 0 1.008 7.115019 -2.294902 -0.209678
11 H 1.0000 0 1.008 3.308217 -2.306422 2.682967
12 H 1.0000 0 1.008 2.527467 -3.487187 -0.371991
13 H 1.0000 0 1.008 1.013420 0.931410 -1.454603
14 H 1.0000 0 1.008 1.584418 1.940008 1.705595
15 H 1.0000 0 1.008 -1.292112 -1.105836 3.473747
16 H 1.0000 0 1.008 -2.819456 -2.641021 -2.000209
17 H 1.0000 0 1.008 -3.850727 -6.522290 0.161073
18 H 1.0000 0 1.008 -2.762816 -5.081802 3.219436
19 H 1.0000 0 1.008 -5.178114 1.120249 1.841918
20 H 1.0000 0 1.008 -2.522098 3.177493 2.351755
21 H 1.0000 0 1.008 -4.060746 0.944149 -2.869039
22 H 1.0000 0 1.008 -2.920439 5.194273 -4.346576
23 H 1.0000 0 1.008 -2.145999 6.084257 -1.064617
24 H 1.0000 0 1.008 7.972333 1.964474 -1.768589
25 H 1.0000 0 1.008 4.584880 2.757778 -1.140733
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.481592650240 0.00000000 0.00000000
C 2 1 0 1.504154703297 113.01195702 0.00000000
C 3 2 1 1.511546219285 112.63396394 179.98171119
C 4 3 2 1.467846592041 113.84160862 300.00011701
C 5 4 3 1.345672845158 121.23088130 121.82960701
C 4 3 2 1.518717616261 107.01861393 181.70850342
C 7 4 3 1.487929437092 110.30005830 60.00054146
C 8 7 4 1.329260885100 123.39392521 240.00156546
C 1 2 3 1.315368157984 124.52934277 0.00000000
H 1 2 3 1.084719909574 116.94741029 180.00328171
H 2 1 3 1.112412928609 107.41558705 241.52821312
H 2 1 3 1.106357696449 109.18705296 126.02107935
H 3 2 1 1.109431937641 107.48556692 57.04466346
H 3 2 1 1.103485346740 112.95749298 298.99447526
H 4 3 2 1.095786303285 109.27107394 63.08696461
H 5 4 3 1.094608234226 122.43089330 301.82954040
H 6 5 4 1.083913319933 122.42167277 179.99991698
H 6 5 4 1.093619727072 118.25977650 0.00000000
H 7 4 3 1.112335556176 111.63774475 181.00440189
H 7 4 3 1.113635465119 107.15645748 298.77892911
H 8 7 4 1.083085617859 117.04245687 60.00106760
H 9 8 7 1.084238563046 123.12446798 179.99999648
H 9 8 7 1.084399146537 120.23158293 0.00000000
H 10 1 2 1.102113151077 123.55009678 179.99996314
H 10 1 2 1.085710599090 118.91089164 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.799804350985 0.00000000 0.00000000
C 2 1 0 2.842440452281 113.01195702 0.00000000
C 3 2 1 2.856408393213 112.63396394 179.98171119
C 4 3 2 2.773828065567 113.84160862 300.00011701
C 5 4 3 2.542953143203 121.23088130 121.82960701
C 4 3 2 2.869960369495 107.01861393 181.70850342
C 7 4 3 2.811779142704 110.30005830 60.00054146
C 8 7 4 2.511939033373 123.39392521 240.00156546
C 1 2 3 2.485685583869 124.52934277 0.00000000
H 1 2 3 2.049823561106 116.94741029 180.00328171
H 2 1 3 2.102155782905 107.41558705 241.52821312
H 2 1 3 2.090713052445 109.18705296 126.02107935
H 3 2 1 2.096522526367 107.48556692 57.04466346
H 3 2 1 2.085285098133 112.95749298 298.99447526
H 4 3 2 2.070736014510 109.27107394 63.08696461
H 5 4 3 2.068509786623 122.43089330 301.82954040
H 6 5 4 2.048299327583 122.42167277 179.99991698
H 6 5 4 2.066641778820 118.25977650 0.00000000
H 7 4 3 2.102009570195 111.63774475 181.00440189
H 7 4 3 2.104466042097 107.15645748 298.77892911
H 8 7 4 2.046735197343 117.04245687 60.00106760
H 9 8 7 2.048913947994 123.12446798 179.99999648
H 9 8 7 2.049217406813 120.23158293 0.00000000
H 10 1 2 2.082692024129 123.55009678 179.99996314
H 10 1 2 2.051695692976 118.91089164 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
Atom 24H basis set group => 2
Atom 25H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
Atom 24H basis set group => 2
Atom 25H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 26
Number of basis functions ... 220
Number of shells ... 108
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 666
# of shells in Aux-J ... 230
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 108
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5886
Shell pairs after pre-screening ... 5321
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13097
la=0 lb=0: 1801 shell pairs
la=1 lb=0: 2014 shell pairs
la=1 lb=1: 595 shell pairs
la=2 lb=0: 553 shell pairs
la=2 lb=1: 314 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.01
MB left = 4085.99
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 514.671621514531 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.570e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110840
Total number of batches ... 1745
Average number of points per batch ... 63
Average number of grid points per atom ... 4263
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 28.7 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 666
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 76
Basis Dimension Dim .... 220
Nuclear Repulsion ENuc .... 514.6716215145 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.0 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 75.990586411
EX = -55.838459454
EC = -2.473764836
EX+EC = -58.312224290
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 13.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.5183785385167994 0.00e+00 8.93e-03 6.39e-02 1.47e-01 0.700 0.2
2 -389.6448720482860608 -1.26e-01 6.65e-03 3.90e-02 7.38e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.6918143750671106 -4.69e-02 2.66e-03 1.22e-02 2.50e-02 0.700 0.2
4 -389.7186940328220999 -2.69e-02 4.12e-03 2.08e-02 9.29e-03 0.000 0.2
5 -389.7782760843228971 -5.96e-02 1.04e-03 5.72e-03 6.22e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.7787686697618028 -4.93e-04 3.91e-04 2.05e-03 1.35e-03 0.2
*** Restarting incremental Fock matrix formation ***
7 -389.7788023976487466 -3.37e-05 2.77e-04 2.30e-03 4.25e-04 0.2
8 -389.7787923613717567 1.00e-05 1.30e-04 1.74e-03 1.17e-03 0.1
9 -389.7788063190821504 -1.40e-05 1.01e-04 4.81e-04 1.32e-04 0.2
10 -389.7788057105763073 6.09e-07 4.94e-05 2.72e-04 9.92e-05 0.2
11 -389.7788069833703730 -1.27e-06 1.73e-05 1.61e-04 3.41e-05 0.1
12 -389.7788069178268415 6.55e-08 1.03e-05 1.22e-04 7.96e-05 0.1
13 -389.7788070025311526 -8.47e-08 4.04e-06 3.22e-05 4.73e-06 0.1
14 -389.7788070039403010 -1.41e-09 2.16e-06 2.23e-05 5.70e-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 : -389.77880700501692 Eh -10606.42056 eV
Components:
Nuclear Repulsion : 514.67162151453056 Eh 14004.92682 eV
Electronic Energy : -904.45042851954747 Eh -24611.34738 eV
One Electron Energy: -1544.50304798545130 Eh -42028.06460 eV
Two Electron Energy: 640.05261946590383 Eh 17416.71722 eV
Virial components:
Potential Energy : -775.40051009761919 Eh -21099.72057 eV
Kinetic Energy : 385.62170309260233 Eh 10493.30001 eV
Virial Ratio : 2.01078026438625
DFT components:
N(Alpha) : 38.000007446120 electrons
N(Beta) : 38.000007446120 electrons
N(Total) : 76.000014892239 electrons
E(X) : -57.123254747418 Eh
E(C) : -2.486568111555 Eh
E(XC) : -59.609822858972 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.4091e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2341e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1623e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3462e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.6993e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.2659e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.899973 -269.3920
1 2.0000 -9.898071 -269.3402
2 2.0000 -9.896573 -269.2994
3 2.0000 -9.896488 -269.2971
4 2.0000 -9.892038 -269.1760
5 2.0000 -9.888666 -269.0843
6 2.0000 -9.888300 -269.0743
7 2.0000 -9.887592 -269.0551
8 2.0000 -9.886206 -269.0174
9 2.0000 -9.878046 -268.7953
10 2.0000 -0.766175 -20.8487
11 2.0000 -0.719701 -19.5841
12 2.0000 -0.693477 -18.8705
13 2.0000 -0.656269 -17.8580
14 2.0000 -0.626261 -17.0414
15 2.0000 -0.574857 -15.6427
16 2.0000 -0.539489 -14.6803
17 2.0000 -0.517649 -14.0860
18 2.0000 -0.474682 -12.9168
19 2.0000 -0.471677 -12.8350
20 2.0000 -0.429858 -11.6970
21 2.0000 -0.421469 -11.4688
22 2.0000 -0.417491 -11.3605
23 2.0000 -0.398890 -10.8544
24 2.0000 -0.386422 -10.5151
25 2.0000 -0.381450 -10.3798
26 2.0000 -0.351014 -9.5516
27 2.0000 -0.347753 -9.4628
28 2.0000 -0.334006 -9.0888
29 2.0000 -0.326890 -8.8951
30 2.0000 -0.312160 -8.4943
31 2.0000 -0.302604 -8.2343
32 2.0000 -0.284972 -7.7545
33 2.0000 -0.282517 -7.6877
34 2.0000 -0.278677 -7.5832
35 2.0000 -0.232820 -6.3354
36 2.0000 -0.225880 -6.1465
37 2.0000 -0.218694 -5.9510
38 0.0000 -0.026863 -0.7310
39 0.0000 -0.019037 -0.5180
40 0.0000 -0.006794 -0.1849
41 0.0000 0.033985 0.9248
42 0.0000 0.052093 1.4175
43 0.0000 0.056842 1.5468
44 0.0000 0.069125 1.8810
45 0.0000 0.082336 2.2405
46 0.0000 0.086858 2.3635
47 0.0000 0.093521 2.5448
48 0.0000 0.096326 2.6212
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.105329
1 C : 0.112259
2 C : -0.060744
3 C : -0.061164
4 C : -0.056656
5 C : -0.037357
6 C : 0.127540
7 C : -0.112286
8 C : -0.025953
9 C : -0.034377
10 H : -0.006379
11 H : 0.014832
12 H : 0.029531
13 H : 0.040788
14 H : 0.018373
15 H : -0.003761
16 H : 0.010120
17 H : 0.021524
18 H : 0.017078
19 H : 0.026305
20 H : 0.004902
21 H : 0.006765
22 H : 0.022890
23 H : 0.014491
24 H : 0.018377
25 H : 0.018234
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.184386 s : 3.184386
pz : 0.980116 p : 2.885617
px : 0.959410
py : 0.946091
dz2 : 0.004563 d : 0.035326
dxz : 0.003923
dyz : 0.005711
dx2y2 : 0.008021
dxy : 0.013109
1 C s : 2.887208 s : 2.887208
pz : 0.994833 p : 2.965840
px : 0.947249
py : 1.023758
dz2 : 0.007061 d : 0.034692
dxz : 0.005567
dyz : 0.006156
dx2y2 : 0.008110
dxy : 0.007799
2 C s : 3.041711 s : 3.041711
pz : 1.004460 p : 2.984465
px : 0.965382
py : 1.014624
dz2 : 0.006696 d : 0.034568
dxz : 0.005030
dyz : 0.007163
dx2y2 : 0.007532
dxy : 0.008147
3 C s : 3.056495 s : 3.056495
pz : 1.000196 p : 2.960052
px : 0.983873
py : 0.975982
dz2 : 0.009586 d : 0.044618
dxz : 0.006264
dyz : 0.007839
dx2y2 : 0.009382
dxy : 0.011547
4 C s : 3.173262 s : 3.173262
pz : 0.932181 p : 2.849628
px : 0.959221
py : 0.958226
dz2 : 0.009560 d : 0.033766
dxz : 0.002893
dyz : 0.008316
dx2y2 : 0.006134
dxy : 0.006863
5 C s : 3.115645 s : 3.115645
pz : 0.930793 p : 2.898228
px : 1.005909
py : 0.961525
dz2 : 0.006979 d : 0.023484
dxz : 0.001763
dyz : 0.006947
dx2y2 : 0.003564
dxy : 0.004231
6 C s : 2.942858 s : 2.942858
pz : 0.959034 p : 2.895228
px : 0.966033
py : 0.970160
dz2 : 0.007677 d : 0.034374
dxz : 0.005881
dyz : 0.007967
dx2y2 : 0.007020
dxy : 0.005829
7 C s : 3.181390 s : 3.181390
pz : 0.967660 p : 2.896663
px : 0.970372
py : 0.958631
dz2 : 0.007479 d : 0.034233
dxz : 0.004981
dyz : 0.012218
dx2y2 : 0.004141
dxy : 0.005414
8 C s : 3.102819 s : 3.102819
pz : 0.911552 p : 2.899071
px : 1.011093
py : 0.976426
dz2 : 0.005583 d : 0.024062
dxz : 0.001383
dyz : 0.009046
dx2y2 : 0.003634
dxy : 0.004415
9 C s : 3.110378 s : 3.110378
pz : 1.015013 p : 2.899572
px : 0.893074
py : 0.991484
dz2 : 0.002429 d : 0.024427
dxz : 0.001629
dyz : 0.004333
dx2y2 : 0.006315
dxy : 0.009721
10 H s : 0.983335 s : 0.983335
pz : 0.004761 p : 0.023043
px : 0.009436
py : 0.008846
11 H s : 0.962442 s : 0.962442
pz : 0.012415 p : 0.022726
px : 0.004831
py : 0.005480
12 H s : 0.947612 s : 0.947612
pz : 0.007180 p : 0.022857
px : 0.005181
py : 0.010496
13 H s : 0.936322 s : 0.936322
pz : 0.012622 p : 0.022890
px : 0.004364
py : 0.005904
14 H s : 0.959368 s : 0.959368
pz : 0.007633 p : 0.022260
px : 0.004748
py : 0.009879
15 H s : 0.982378 s : 0.982378
pz : 0.012890 p : 0.021383
px : 0.004002
py : 0.004491
16 H s : 0.966280 s : 0.966280
pz : 0.013867 p : 0.023599
px : 0.005268
py : 0.004464
17 H s : 0.954596 s : 0.954596
pz : 0.006850 p : 0.023881
px : 0.006624
py : 0.010407
18 H s : 0.959199 s : 0.959199
pz : 0.013674 p : 0.023723
px : 0.005390
py : 0.004658
19 H s : 0.951664 s : 0.951664
pz : 0.005495 p : 0.022031
px : 0.011691
py : 0.004845
20 H s : 0.973267 s : 0.973267
pz : 0.006936 p : 0.021831
px : 0.005553
py : 0.009343
21 H s : 0.969428 s : 0.969428
pz : 0.008206 p : 0.023807
px : 0.006052
py : 0.009550
22 H s : 0.953093 s : 0.953093
pz : 0.013492 p : 0.024017
px : 0.005274
py : 0.005251
23 H s : 0.961319 s : 0.961319
pz : 0.008586 p : 0.024190
px : 0.006210
py : 0.009394
24 H s : 0.958483 s : 0.958483
pz : 0.005922 p : 0.023139
px : 0.012140
py : 0.005077
25 H s : 0.956735 s : 0.956735
pz : 0.005469 p : 0.025030
px : 0.010556
py : 0.009005
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.031687
1 C : -0.045337
2 C : -0.035993
3 C : -0.039901
4 C : -0.021520
5 C : -0.066977
6 C : -0.028608
7 C : -0.026818
8 C : -0.064504
9 C : -0.079010
10 H : 0.022545
11 H : 0.038232
12 H : 0.039249
13 H : 0.031266
14 H : 0.029196
15 H : 0.029278
16 H : 0.028285
17 H : 0.021679
18 H : 0.021063
19 H : 0.036587
20 H : 0.028686
21 H : 0.024363
22 H : 0.022882
23 H : 0.019908
24 H : 0.026574
25 H : 0.020563
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.867828 s : 2.867828
pz : 0.964604 p : 3.070626
px : 1.024226
py : 1.081797
dz2 : 0.009886 d : 0.093232
dxz : 0.009189
dyz : 0.013628
dx2y2 : 0.024652
dxy : 0.035876
1 C s : 2.829513 s : 2.829513
pz : 1.049024 p : 3.124276
px : 1.030081
py : 1.045171
dz2 : 0.020049 d : 0.091548
dxz : 0.012945
dyz : 0.015031
dx2y2 : 0.020631
dxy : 0.022891
2 C s : 2.836308 s : 2.836308
pz : 1.062646 p : 3.109392
px : 1.007725
py : 1.039021
dz2 : 0.018937 d : 0.090294
dxz : 0.011071
dyz : 0.018156
dx2y2 : 0.019178
dxy : 0.022951
3 C s : 2.824443 s : 2.824443
pz : 1.048842 p : 3.101906
px : 1.024848
py : 1.028216
dz2 : 0.026460 d : 0.113552
dxz : 0.014486
dyz : 0.020140
dx2y2 : 0.021774
dxy : 0.030693
4 C s : 2.877819 s : 2.877819
pz : 1.048455 p : 3.054156
px : 0.950279
py : 1.055423
dz2 : 0.025005 d : 0.089544
dxz : 0.006974
dyz : 0.025431
dx2y2 : 0.015876
dxy : 0.016259
5 C s : 2.891562 s : 2.891562
pz : 1.046962 p : 3.109267
px : 1.007868
py : 1.054436
dz2 : 0.020179 d : 0.066148
dxz : 0.004566
dyz : 0.020906
dx2y2 : 0.009976
dxy : 0.010520
6 C s : 2.839736 s : 2.839736
pz : 1.035006 p : 3.098231
px : 1.035690
py : 1.027536
dz2 : 0.022483 d : 0.090641
dxz : 0.013832
dyz : 0.019991
dx2y2 : 0.016885
dxy : 0.017449
7 C s : 2.874928 s : 2.874928
pz : 1.035321 p : 3.061859
px : 0.951862
py : 1.074676
dz2 : 0.021742 d : 0.090032
dxz : 0.010300
dyz : 0.033918
dx2y2 : 0.011519
dxy : 0.012552
8 C s : 2.884163 s : 2.884163
pz : 1.042920 p : 3.111847
px : 1.004088
py : 1.064839
dz2 : 0.016813 d : 0.068495
dxz : 0.003608
dyz : 0.027033
dx2y2 : 0.010406
dxy : 0.010635
9 C s : 2.881987 s : 2.881987
pz : 1.017308 p : 3.127777
px : 1.033565
py : 1.076903
dz2 : 0.005929 d : 0.069246
dxz : 0.004757
dyz : 0.010908
dx2y2 : 0.019484
dxy : 0.028167
10 H s : 0.908621 s : 0.908621
pz : 0.014326 p : 0.068834
px : 0.029679
py : 0.024829
11 H s : 0.896831 s : 0.896831
pz : 0.036816 p : 0.064937
px : 0.013567
py : 0.014553
12 H s : 0.894163 s : 0.894163
pz : 0.019474 p : 0.066587
px : 0.015231
py : 0.031882
13 H s : 0.899822 s : 0.899822
pz : 0.039308 p : 0.068912
px : 0.013629
py : 0.015976
14 H s : 0.903836 s : 0.903836
pz : 0.021276 p : 0.066968
px : 0.015142
py : 0.030550
15 H s : 0.903908 s : 0.903908
pz : 0.038888 p : 0.066814
px : 0.013404
py : 0.014521
16 H s : 0.901843 s : 0.901843
pz : 0.041559 p : 0.069872
px : 0.015067
py : 0.013246
17 H s : 0.908335 s : 0.908335
pz : 0.020136 p : 0.069986
px : 0.019723
py : 0.030127
18 H s : 0.910418 s : 0.910418
pz : 0.041315 p : 0.068519
px : 0.015678
py : 0.011526
19 H s : 0.898475 s : 0.898475
pz : 0.015165 p : 0.064938
px : 0.035957
py : 0.013816
20 H s : 0.907526 s : 0.907526
pz : 0.020004 p : 0.063788
px : 0.015075
py : 0.028709
21 H s : 0.904334 s : 0.904334
pz : 0.026185 p : 0.071303
px : 0.017735
py : 0.027383
22 H s : 0.907588 s : 0.907588
pz : 0.040378 p : 0.069531
px : 0.015472
py : 0.013681
23 H s : 0.910476 s : 0.910476
pz : 0.025195 p : 0.069616
px : 0.018405
py : 0.026016
24 H s : 0.907113 s : 0.907113
pz : 0.017133 p : 0.066313
px : 0.035882
py : 0.013299
25 H s : 0.906805 s : 0.906805
pz : 0.016049 p : 0.072633
px : 0.031148
py : 0.025436
*****************************
* 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 6.1053 6.0000 -0.1053 4.1083 4.1083 -0.0000
1 C 5.8877 6.0000 0.1123 3.9402 3.9402 -0.0000
2 C 6.0607 6.0000 -0.0607 4.0768 4.0768 0.0000
3 C 6.0612 6.0000 -0.0612 4.0482 4.0482 -0.0000
4 C 6.0567 6.0000 -0.0567 4.0583 4.0583 -0.0000
5 C 6.0374 6.0000 -0.0374 3.9422 3.9422 -0.0000
6 C 5.8725 6.0000 0.1275 3.9015 3.9015 0.0000
7 C 6.1123 6.0000 -0.1123 4.1403 4.1403 0.0000
8 C 6.0260 6.0000 -0.0260 3.9374 3.9374 0.0000
9 C 6.0344 6.0000 -0.0344 3.9450 3.9450 -0.0000
10 H 1.0064 1.0000 -0.0064 0.9798 0.9798 -0.0000
11 H 0.9852 1.0000 0.0148 0.9835 0.9835 0.0000
12 H 0.9705 1.0000 0.0295 0.9993 0.9993 0.0000
13 H 0.9592 1.0000 0.0408 1.0034 1.0034 -0.0000
14 H 0.9816 1.0000 0.0184 0.9833 0.9833 0.0000
15 H 1.0038 1.0000 -0.0038 0.9876 0.9876 0.0000
16 H 0.9899 1.0000 0.0101 0.9911 0.9911 -0.0000
17 H 0.9785 1.0000 0.0215 0.9734 0.9734 -0.0000
18 H 0.9829 1.0000 0.0171 0.9864 0.9864 -0.0000
19 H 0.9737 1.0000 0.0263 0.9837 0.9837 -0.0000
20 H 0.9951 1.0000 0.0049 0.9940 0.9940 -0.0000
21 H 0.9932 1.0000 0.0068 0.9906 0.9906 0.0000
22 H 0.9771 1.0000 0.0229 0.9740 0.9740 -0.0000
23 H 0.9855 1.0000 0.0145 0.9869 0.9869 -0.0000
24 H 0.9816 1.0000 0.0184 0.9717 0.9717 -0.0000
25 H 0.9818 1.0000 0.0182 0.9956 0.9956 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0438 B( 0-C , 9-C ) : 2.0103 B( 0-C , 10-H ) : 0.9597
B( 1-C , 2-C ) : 1.1233 B( 1-C , 11-H ) : 0.8947 B( 1-C , 12-H ) : 0.8982
B( 2-C , 3-C ) : 1.0336 B( 2-C , 13-H ) : 0.9044 B( 2-C , 14-H ) : 0.9171
B( 3-C , 4-C ) : 1.0230 B( 3-C , 6-C ) : 1.0341 B( 3-C , 15-H ) : 0.8965
B( 4-C , 5-C ) : 1.9871 B( 4-C , 16-H ) : 0.9543 B( 5-C , 17-H ) : 0.9455
B( 5-C , 18-H ) : 0.9425 B( 6-C , 7-C ) : 1.0501 B( 6-C , 19-H ) : 0.9088
B( 6-C , 20-H ) : 0.9154 B( 7-C , 8-C ) : 1.9914 B( 7-C , 21-H ) : 0.9576
B( 8-C , 22-H ) : 0.9481 B( 8-C , 23-H ) : 0.9424 B( 9-C , 24-H ) : 0.9434
B( 9-C , 25-H ) : 0.9189
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 3 sec
Total time .... 3.141 sec
Sum of individual times .... 2.958 sec ( 94.2%)
SCF preparation .... 0.412 sec ( 13.1%)
Fock matrix formation .... 2.190 sec ( 69.7%)
Startup .... 0.003 sec ( 0.1% of F)
Split-RI-J .... 0.853 sec ( 39.0% of F)
XC integration .... 1.401 sec ( 64.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.426 sec ( 30.4% of XC)
Density eval. .... 0.263 sec ( 18.7% of XC)
XC-Functional eval. .... 0.066 sec ( 4.7% of XC)
XC-Potential eval. .... 0.313 sec ( 22.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.023 sec ( 0.7%)
Total Energy calculation .... 0.012 sec ( 0.4%)
Population analysis .... 0.019 sec ( 0.6%)
Orbital Transformation .... 0.141 sec ( 4.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.085 sec ( 2.7%)
SOSCF solution .... 0.077 sec ( 2.5%)
Finished LeanSCF after 3.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.025119786
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.803926790818
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000411721 -0.000079370 -0.000043650
2 C : 0.000417555 -0.000194984 0.000083010
3 C : 0.000239888 0.000070248 0.000119662
4 C : -0.000161634 -0.000067334 0.000251626
5 C : -0.000289113 -0.000400225 -0.000031352
6 C : -0.000298159 -0.000597128 0.000099214
7 C : -0.000296511 0.000255928 0.000195886
8 C : -0.000328694 0.000313030 -0.000232338
9 C : -0.000201333 0.000506918 -0.000312627
10 C : 0.000391729 0.000183018 -0.000134004
11 H : 0.000076257 -0.000020811 -0.000012704
12 H : 0.000124923 -0.000042724 0.000059926
13 H : 0.000122201 -0.000069748 -0.000021145
14 H : 0.000058651 -0.000010130 -0.000018743
15 H : 0.000081172 0.000031402 0.000097279
16 H : -0.000040996 -0.000021627 0.000094592
17 H : -0.000083133 -0.000135373 -0.000059180
18 H : -0.000047461 -0.000103293 -0.000003461
19 H : -0.000068509 -0.000132382 0.000046347
20 H : -0.000110844 0.000056524 0.000056152
21 H : -0.000075377 0.000088742 0.000067912
22 H : -0.000094225 0.000078960 -0.000099147
23 H : -0.000022430 0.000077341 -0.000075206
24 H : -0.000041723 0.000128304 -0.000058238
25 H : 0.000072588 0.000036072 -0.000030748
26 H : 0.000163458 0.000048641 -0.000039061
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 ... 0.0016121722
RMS gradient ... 0.0001825426
MAX gradient ... 0.0005971280
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001181921 0.020116907 -0.004791237
2 C : -0.007162492 -0.002925809 -0.013270698
3 C : -0.001456739 0.007844483 0.005723228
4 C : 0.006295238 -0.011710387 0.011147663
5 C : 0.003498821 0.037029211 -0.005992524
6 C : -0.003072411 -0.008926153 0.000963521
7 C : 0.009272334 -0.012169833 -0.008913834
8 C : 0.004986977 -0.009568412 -0.007603712
9 C : -0.000379407 -0.006054487 0.004502225
10 C : -0.013584364 -0.027169858 0.011970723
11 H : -0.009686748 0.011175222 -0.000907396
12 H : -0.000160478 0.007106210 -0.000887976
13 H : 0.004109213 0.002670185 -0.000118760
14 H : 0.004313678 -0.002328587 -0.001459998
15 H : -0.008210668 -0.003760642 -0.000138983
16 H : -0.000138912 0.003936221 -0.009018407
17 H : -0.002914454 -0.006134932 0.005538480
18 H : 0.005172567 0.009541727 0.004280331
19 H : 0.000387326 0.005299653 -0.006166158
20 H : -0.001097726 0.002143622 -0.002666794
21 H : 0.004425319 -0.002850083 0.002756655
22 H : 0.005353782 0.008352679 0.008981979
23 H : 0.001130437 -0.001982196 0.011758328
24 H : -0.004305091 -0.009774960 -0.007640365
25 H : 0.000724676 0.001271769 -0.000685265
26 H : 0.003681043 -0.011131551 0.002638973
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0002044822 -0.0001448400 -0.0003856267
Norm of the Cartesian gradient ... 0.0751774137
RMS gradient ... 0.0085121659
MAX gradient ... 0.0370292109
-------
TIMINGS
-------
Total SCF gradient time .... 1.235 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.055 sec ( 4.4%)
RI-J Coulomb gradient .... 0.252 sec ( 20.4%)
XC gradient .... 0.881 sec ( 71.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.1 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 112
Current Energy .... -389.803926791 Eh
Current gradient norm .... 0.075177414 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 .... 0.953326586
Lowest eigenvalues of augmented Hessian:
-0.027801103 0.012061503 0.012769527 0.013374093 0.014034169
Length of the computed step .... 0.316723664
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.011056
iter: 5 x= -0.005834 g= 12.867459 f(x)= 0.107656
iter: 10 x= -0.037778 g= 0.911136 f(x)= 0.000000
The output lambda is .... -0.037778 (12 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0283473355
Transforming coordinates:
Iter 0: RMS(Cart)= 0.2035792098 RMS(Int)= 1.0240616960
Iter 5: RMS(Cart)= 0.0000009138 RMS(Int)= 0.0000004366
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0098070358 0.0001000000 NO
MAX gradient 0.0405864104 0.0003000000 NO
RMS step 0.0283473355 0.0020000000 NO
MAX step 0.0863059123 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0457 Max(Angles) 4.75
Max(Dihed) 4.17 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.4816 -0.022369 0.0245 1.5060
2. B(C 2,C 1) 1.5042 -0.017252 0.0204 1.5245
3. B(C 3,C 2) 1.5115 -0.024035 0.0291 1.5406
4. B(C 4,C 3) 1.4678 -0.028760 0.0300 1.4979
5. B(C 5,C 4) 1.3457 -0.006090 0.0042 1.3498
6. B(C 6,C 3) 1.5187 -0.036867 0.0457 1.5644
7. B(C 7,C 6) 1.4879 -0.015124 0.0169 1.5048
8. B(C 8,C 7) 1.3293 -0.019967 0.0129 1.3422
9. B(C 9,C 0) 1.3154 -0.040586 0.0250 1.3404
10. B(H 10,C 0) 1.0847 -0.014702 0.0192 1.1039
11. B(H 11,C 1) 1.1124 -0.002713 0.0039 1.1163
12. B(H 12,C 1) 1.1064 -0.003255 0.0046 1.1109
13. B(H 13,C 2) 1.1094 0.000451 -0.0006 1.1088
14. B(H 14,C 2) 1.1035 -0.004918 0.0068 1.1103
15. B(H 15,C 3) 1.0958 -0.009693 0.0131 1.1089
16. B(H 16,C 4) 1.0946 -0.005258 0.0071 1.1017
17. B(H 17,C 5) 1.0839 -0.011534 0.0150 1.0989
18. B(H 18,C 5) 1.0936 -0.006417 0.0086 1.1023
19. B(H 19,C 6) 1.1123 -0.000348 0.0005 1.1128
20. B(H 20,C 6) 1.1136 0.000955 -0.0014 1.1123
21. B(H 21,C 7) 1.0831 -0.013301 0.0173 1.1004
22. B(H 22,C 8) 1.0842 -0.011907 0.0155 1.0998
23. B(H 23,C 8) 1.0844 -0.013102 0.0171 1.1015
24. B(H 24,C 9) 1.1021 0.001240 -0.0017 1.1004
25. B(H 25,C 9) 1.0857 -0.010301 0.0135 1.0992
26. A(C 1,C 0,C 9) 124.53 -0.013053 1.70 126.23
27. A(C 9,C 0,H 10) 118.52 0.004621 -0.53 117.99
28. A(C 1,C 0,H 10) 116.95 0.008432 -1.17 115.78
29. A(C 0,C 1,C 2) 113.01 -0.017106 2.85 115.86
30. A(C 2,C 1,H 12) 112.50 0.008784 -1.65 110.85
31. A(C 0,C 1,H 12) 109.19 0.003077 -0.43 108.76
32. A(C 0,C 1,H 11) 107.42 0.004517 -0.14 107.27
33. A(C 2,C 1,H 11) 107.56 0.000137 0.54 108.10
34. A(H 11,C 1,H 12) 106.84 0.001386 -1.33 105.51
35. A(H 13,C 2,H 14) 107.21 0.003522 -0.75 106.46
36. A(C 1,C 2,C 3) 112.63 -0.007336 1.13 113.76
37. A(C 3,C 2,H 13) 111.29 0.005953 -0.96 110.33
38. A(C 1,C 2,H 13) 107.49 -0.002724 0.84 108.33
39. A(C 1,C 2,H 14) 112.96 0.009824 -1.64 111.32
40. A(C 3,C 2,H 14) 105.19 -0.008398 1.22 106.41
41. A(C 2,C 3,C 4) 113.84 0.007623 -0.68 113.17
42. A(C 4,C 3,C 6) 107.23 -0.009235 3.07 110.30
43. A(C 6,C 3,H 15) 109.62 0.004286 -1.58 108.04
44. A(C 4,C 3,H 15) 109.75 0.004510 -2.08 107.67
45. A(C 2,C 3,H 15) 109.27 0.001444 -1.45 107.82
46. A(C 2,C 3,C 6) 107.02 -0.009106 2.86 109.87
47. A(C 5,C 4,H 16) 116.34 -0.000506 0.21 116.55
48. A(C 3,C 4,H 16) 122.43 0.013649 -1.95 120.48
49. A(C 3,C 4,C 5) 121.23 -0.013143 1.74 122.97
50. A(H 17,C 5,H 18) 119.32 0.004505 -0.73 118.59
51. A(C 4,C 5,H 18) 118.26 -0.005805 0.87 119.13
52. A(C 4,C 5,H 17) 122.42 0.001300 -0.14 122.28
53. A(C 7,C 6,H 19) 108.73 0.006168 -0.61 108.13
54. A(C 3,C 6,H 19) 111.64 0.013080 -1.93 109.71
55. A(C 3,C 6,C 7) 110.30 -0.030346 4.75 115.05
56. A(H 19,C 6,H 20) 107.76 0.001889 -1.24 106.53
57. A(C 7,C 6,H 20) 111.23 0.009011 -1.52 109.71
58. A(C 3,C 6,H 20) 107.16 0.001155 0.37 107.52
59. A(C 8,C 7,H 21) 119.56 0.003920 -0.51 119.06
60. A(C 6,C 7,H 21) 117.04 0.002443 -0.32 116.72
61. A(C 6,C 7,C 8) 123.39 -0.006363 0.83 124.22
62. A(H 22,C 8,H 23) 116.64 -0.000219 0.04 116.68
63. A(C 7,C 8,H 23) 120.23 -0.002190 0.31 120.54
64. A(C 7,C 8,H 22) 123.12 0.002409 -0.34 122.78
65. A(H 24,C 9,H 25) 117.54 0.003508 -0.56 116.97
66. A(C 0,C 9,H 25) 118.91 -0.009177 1.33 120.24
67. A(C 0,C 9,H 24) 123.55 0.005670 -0.76 122.79
68. D(H 11,C 1,C 0,H 10) 61.53 0.003649 -1.19 60.34
69. D(H 11,C 1,C 0,C 9) -118.47 0.004010 -1.27 -119.74
70. D(C 2,C 1,C 0,C 9) 0.00 -0.002914 0.98 0.99
71. D(C 2,C 1,C 0,H 10) -180.00 -0.003275 1.06 -178.94
72. D(H 12,C 1,C 0,C 9) 126.02 -0.001619 0.59 126.61
73. D(C 3,C 2,C 1,H 11) -61.63 -0.003545 1.69 -59.94
74. D(C 3,C 2,C 1,C 0) 179.98 0.000861 -0.17 179.81
75. D(H 13,C 2,C 1,H 11) 175.43 -0.004407 1.58 177.01
76. D(H 13,C 2,C 1,C 0) 57.04 -0.000001 -0.28 56.76
77. D(H 13,C 2,C 1,H 12) -67.18 0.002391 -0.65 -67.83
78. D(C 3,C 2,C 1,H 12) 55.76 0.003253 -0.54 55.22
79. D(C 4,C 3,C 2,H 14) 176.55 -0.005612 1.68 178.23
80. D(C 4,C 3,C 2,C 1) -60.00 -0.003553 1.15 -58.85
81. D(C 6,C 3,C 2,C 1) -178.29 0.009508 -4.17 -182.46
82. D(C 4,C 3,C 2,H 13) 60.79 -0.007948 2.34 63.12
83. D(C 6,C 3,C 2,H 14) 58.26 0.007448 -3.64 54.62
84. D(C 6,C 3,C 2,H 13) -57.51 0.005113 -2.98 -60.49
85. D(H 16,C 4,C 3,C 6) 60.00 -0.006873 3.23 63.23
86. D(H 16,C 4,C 3,C 2) -58.17 0.006111 -1.97 -60.14
87. D(C 5,C 4,C 3,H 15) -0.99 -0.003577 1.55 0.55
88. D(C 5,C 4,C 3,C 6) -120.00 -0.005830 2.80 -117.20
89. D(C 5,C 4,C 3,C 2) 121.83 0.007154 -2.40 119.43
90. D(H 18,C 5,C 4,H 16) 180.00 0.000854 -0.47 179.53
91. D(H 18,C 5,C 4,C 3) -0.00 -0.000129 -0.07 -0.07
92. D(H 17,C 5,C 4,H 16) -0.00 0.001202 -0.74 -0.74
93. D(H 17,C 5,C 4,C 3) 180.00 0.000220 -0.33 179.67
94. D(H 19,C 6,C 3,C 2) -179.00 -0.001910 1.50 -177.50
95. D(C 7,C 6,C 3,H 15) 178.40 0.001139 -0.64 177.75
96. D(C 7,C 6,C 3,C 4) -62.51 0.003549 -2.22 -64.74
97. D(H 19,C 6,C 3,C 4) 58.49 -0.000660 -1.03 57.46
98. D(C 7,C 6,C 3,C 2) 60.00 0.002299 0.30 60.30
99. D(H 19,C 6,C 3,H 15) -60.60 -0.003070 0.55 -60.05
100. D(H 21,C 7,C 6,H 19) -62.72 -0.000011 0.20 -62.52
101. D(H 21,C 7,C 6,C 3) 60.00 0.000872 0.45 60.45
102. D(C 8,C 7,C 6,H 20) -1.24 -0.008517 1.82 0.59
103. D(C 8,C 7,C 6,H 19) 117.28 0.003047 -0.98 116.30
104. D(C 8,C 7,C 6,C 3) -120.00 0.003930 -0.73 -120.73
105. D(H 23,C 8,C 7,H 21) 180.00 0.001533 -0.58 179.42
106. D(H 23,C 8,C 7,C 6) -0.00 -0.001598 0.63 0.63
107. D(H 22,C 8,C 7,H 21) 0.00 0.001558 -0.60 -0.60
108. D(H 22,C 8,C 7,C 6) 180.00 -0.001573 0.61 180.61
109. D(H 25,C 9,C 0,H 10) 180.00 0.000262 -0.09 179.91
110. D(H 25,C 9,C 0,C 1) 0.00 -0.000104 -0.01 -0.01
111. D(H 24,C 9,C 0,H 10) -0.00 0.000264 -0.09 -0.09
112. D(H 24,C 9,C 0,C 1) 180.00 -0.000102 -0.01 179.99
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.528 %)
Internal coordinates : 0.000 s ( 1.055 %)
B/P matrices and projection : 0.001 s (30.459 %)
Hessian update/contruction : 0.000 s ( 9.335 %)
Making the step : 0.002 s (43.945 %)
Converting the step to Cartesian: 0.000 s ( 2.982 %)
Storing new data : 0.000 s ( 0.940 %)
Checking convergence : 0.000 s ( 0.711 %)
Final printing : 0.000 s (10.023 %)
Total time : 0.004 s
Time for energy+gradient : 7.258 s
Time for complete geometry iter : 7.810 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.075237 -0.556222 -0.067463
C 1.693602 -0.934692 0.397317
C 0.620704 0.135880 0.233342
C -0.773788 -0.303532 0.718934
C -1.285235 -1.518709 0.008066
C -1.583971 -2.670898 0.644688
C -1.785935 0.879582 0.566905
C -1.972608 1.381338 -0.839466
C -1.728047 2.641986 -1.229806
C 3.440931 0.624546 -0.585727
H 3.847308 -1.338593 0.034860
H 1.767331 -1.187645 1.482076
H 1.392188 -1.877239 -0.107575
H 0.581487 0.429509 -0.835145
H 0.876395 1.054058 0.802897
H -0.694750 -0.552391 1.796684
H -1.429486 -1.507948 -1.084105
H -1.963733 -3.554128 0.112365
H -1.447918 -2.731413 1.736841
H -2.781001 0.574750 0.961011
H -1.430136 1.709453 1.216403
H -2.352484 0.657888 -1.576444
H -1.882064 2.985933 -2.262996
H -1.356438 3.388585 -0.510220
H 4.470700 0.840712 -0.907786
H 2.701712 1.429189 -0.705657
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.811356 -1.051108 -0.127487
1 C 6.0000 0 12.011 3.200444 -1.766312 0.750821
2 C 6.0000 0 12.011 1.172961 0.256776 0.440952
3 C 6.0000 0 12.011 -1.462247 -0.573592 1.358589
4 C 6.0000 0 12.011 -2.428741 -2.869944 0.015242
5 C 6.0000 0 12.011 -2.993271 -5.047266 1.218285
6 C 6.0000 0 12.011 -3.374928 1.662168 1.071295
7 C 6.0000 0 12.011 -3.727690 2.610350 -1.586362
8 C 6.0000 0 12.011 -3.265536 4.992631 -2.323996
9 C 6.0000 0 12.011 6.502418 1.180220 -1.106864
10 H 1.0000 0 1.008 7.270358 -2.529575 0.065877
11 H 1.0000 0 1.008 3.339772 -2.244324 2.800719
12 H 1.0000 0 1.008 2.630854 -3.547468 -0.203287
13 H 1.0000 0 1.008 1.098851 0.811655 -1.578196
14 H 1.0000 0 1.008 1.656147 1.991881 1.517256
15 H 1.0000 0 1.008 -1.312888 -1.043867 3.395241
16 H 1.0000 0 1.008 -2.701337 -2.849608 -2.048662
17 H 1.0000 0 1.008 -3.710917 -6.716328 0.212339
18 H 1.0000 0 1.008 -2.736168 -5.161623 3.282155
19 H 1.0000 0 1.008 -5.255331 1.086119 1.816048
20 H 1.0000 0 1.008 -2.702566 3.230398 2.298669
21 H 1.0000 0 1.008 -4.445550 1.243228 -2.979048
22 H 1.0000 0 1.008 -3.556586 5.642596 -4.276442
23 H 1.0000 0 1.008 -2.563296 6.403498 -0.964175
24 H 1.0000 0 1.008 8.448399 1.588716 -1.715466
25 H 1.0000 0 1.008 5.105496 2.700775 -1.333499
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506046549378 0.00000000 0.00000000
C 2 1 0 1.524507285634 115.84658187 0.00000000
C 3 2 1 1.540614000011 113.75473669 179.79232932
C 4 3 2 1.497854049013 113.00868676 301.15194955
C 5 4 3 1.349841306728 122.97159325 119.45409516
C 4 3 2 1.564388737982 109.83368576 177.55348088
C 7 4 3 1.504821027186 115.04000734 60.39815690
C 8 7 4 1.342166075316 124.22045514 239.28129162
C 1 2 3 1.340351779830 126.22829591 0.98866480
H 1 2 3 1.103932721799 115.77911188 181.06660551
H 2 1 3 1.116298924135 107.23208380 239.26620374
H 2 1 3 1.110928710902 108.77538515 125.62336091
H 3 2 1 1.108792330644 108.33114000 56.73375634
H 3 2 1 1.110325293402 111.31369606 300.00182536
H 4 3 2 1.108928099980 107.80783342 60.01751008
H 5 4 3 1.101708778161 120.48192998 299.86633516
H 6 5 4 1.098946091440 122.27931110 179.66395492
H 6 5 4 1.102257099914 119.13374845 359.92543721
H 7 4 3 1.112834075948 109.69076742 182.55376368
H 7 4 3 1.112262328979 107.49094806 297.93256383
H 8 7 4 1.100373251150 116.71435557 60.45718793
H 9 8 7 1.099773764867 122.78247462 180.60611152
H 9 8 7 1.101502378342 120.53836984 0.62307177
H 10 1 2 1.100396599640 122.78884196 179.98611714
H 10 1 2 1.099217190429 120.23625055 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846015523261 0.00000000 0.00000000
C 2 1 0 2.880901259017 115.84658187 0.00000000
C 3 2 1 2.911338538106 113.75473669 179.79232932
C 4 3 2 2.830533941220 113.00868676 301.15194955
C 5 4 3 2.550830393970 122.97159325 119.45409516
C 4 3 2 2.956266281776 109.83368576 177.55348088
C 7 4 3 2.843699621948 115.04000734 60.39815690
C 8 7 4 2.536326308588 124.22045514 239.28129162
C 1 2 3 2.532897786992 126.22829591 0.98866480
H 1 2 3 2.086130514475 115.77911188 181.06660551
H 2 1 3 2.109499250206 107.23208380 239.26620374
H 2 1 3 2.099351017914 108.77538515 125.62336091
H 3 2 1 2.095313844309 108.33114000 56.73375634
H 3 2 1 2.098210724096 111.31369606 300.00182536
H 4 3 2 2.095570411172 107.80783342 60.01751008
H 5 4 3 2.081927870061 120.48192998 299.86633516
H 6 5 4 2.076707148766 122.27931110 179.66395492
H 6 5 4 2.082964048009 119.13374845 359.92543721
H 7 4 3 2.102951636037 109.69076742 182.55376368
H 7 4 3 2.101871190847 107.49094806 297.93256383
H 8 7 4 2.079404089766 116.71435557 60.45718793
H 9 8 7 2.078271224871 122.78247462 180.60611152
H 9 8 7 2.081537830929 120.53836984 0.62307177
H 10 1 2 2.079448212018 122.78884196 179.98611714
H 10 1 2 2.077219451609 120.23625055 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 26
Number of basis functions ... 220
Number of shells ... 108
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 666
# of shells in Aux-J ... 230
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 108
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5886
Shell pairs after pre-screening ... 5234
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12842
la=0 lb=0: 1782 shell pairs
la=1 lb=0: 1994 shell pairs
la=1 lb=1: 580 shell pairs
la=2 lb=0: 538 shell pairs
la=2 lb=1: 296 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.27
MB left = 4085.73
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 500.400042089680 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.706e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 111090
Total number of batches ... 1751
Average number of points per batch ... 63
Average number of grid points per atom ... 4273
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.7767736018693085 0.00e+00 1.74e-03 1.51e-02 3.10e-02 0.700 0.2
2 -389.7817608111129175 -4.99e-03 1.57e-03 1.29e-02 2.35e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.7855641761399283 -3.80e-03 1.20e-03 9.48e-03 1.69e-02 0.700 0.2
4 -389.7882543520927356 -2.69e-03 2.93e-03 2.25e-02 1.19e-02 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.7945696512314271 -6.32e-03 1.24e-04 1.02e-03 5.36e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.7945741302072520 -4.48e-06 1.00e-04 8.62e-04 1.04e-04 0.2
7 -389.7945733568938067 7.73e-07 5.63e-05 6.31e-04 2.94e-04 0.2
8 -389.7945755678165369 -2.21e-06 5.33e-05 4.82e-04 1.56e-04 0.2
9 -389.7945748023994383 7.65e-07 3.66e-05 2.89e-04 2.08e-04 0.2
10 -389.7945758573014245 -1.05e-06 4.74e-06 6.16e-05 9.95e-06 0.2
11 -389.7945758530513558 4.25e-09 3.11e-06 4.92e-05 2.72e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79457585999319 Eh -10606.84965 eV
Components:
Nuclear Repulsion : 500.40004208967957 Eh 13616.57740 eV
Electronic Energy : -890.19461794967276 Eh -24223.42705 eV
One Electron Energy: -1516.12307112212216 Eh -41255.80617 eV
Two Electron Energy: 625.92845317244939 Eh 17032.37912 eV
Virial components:
Potential Energy : -774.78850607533150 Eh -21083.06709 eV
Kinetic Energy : 384.99393021533837 Eh 10476.21744 eV
Virial Ratio : 2.01246940605523
DFT components:
N(Alpha) : 38.000048674921 electrons
N(Beta) : 38.000048674921 electrons
N(Total) : 76.000097349843 electrons
E(X) : -56.975052649368 Eh
E(C) : -2.471717405737 Eh
E(XC) : -59.446770055105 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.2501e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.9214e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.1139e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.3644e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.7195e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.0195e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023962409
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.818538268676
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000378974 -0.000079233 -0.000028943
2 C : 0.000374364 -0.000163155 0.000087889
3 C : 0.000238410 0.000068417 0.000096493
4 C : -0.000135553 -0.000053767 0.000226433
5 C : -0.000255274 -0.000415650 -0.000037297
6 C : -0.000280002 -0.000568068 0.000091268
7 C : -0.000285412 0.000246991 0.000188541
8 C : -0.000327798 0.000324301 -0.000219668
9 C : -0.000187981 0.000459407 -0.000264023
10 C : 0.000371903 0.000171644 -0.000136534
11 H : 0.000074053 -0.000023220 -0.000008129
12 H : 0.000117642 -0.000034732 0.000063503
13 H : 0.000114790 -0.000059296 -0.000016819
14 H : 0.000069825 -0.000012821 -0.000030081
15 H : 0.000076511 0.000036617 0.000083082
16 H : -0.000038462 -0.000015006 0.000084189
17 H : -0.000072465 -0.000137104 -0.000064623
18 H : -0.000043330 -0.000095799 -0.000002574
19 H : -0.000065283 -0.000126801 0.000045822
20 H : -0.000106511 0.000054023 0.000053465
21 H : -0.000070645 0.000083453 0.000061827
22 H : -0.000092796 0.000077813 -0.000096248
23 H : -0.000016847 0.000065476 -0.000059280
24 H : -0.000033402 0.000113598 -0.000048877
25 H : 0.000065840 0.000031424 -0.000028025
26 H : 0.000129449 0.000051488 -0.000041393
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 ... 0.0015165786
RMS gradient ... 0.0001717187
MAX gradient ... 0.0005680679
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000239042 0.003217568 0.000072627
2 C : -0.005364174 -0.004622072 -0.006987830
3 C : 0.001174473 0.003226915 0.001757121
4 C : 0.005244461 -0.007844707 0.010562025
5 C : 0.001968206 0.016566059 -0.006098458
6 C : -0.001734196 -0.006820730 0.001219605
7 C : -0.002087286 -0.000820980 -0.002919511
8 C : -0.001343866 -0.000885577 -0.004236760
9 C : -0.001200915 -0.001951440 0.000513849
10 C : 0.001530656 -0.004504091 0.001291691
11 H : 0.000059411 0.001960979 -0.000854717
12 H : 0.000246790 0.003885439 0.000711113
13 H : 0.001639683 0.000824931 -0.000362861
14 H : 0.002920107 -0.002083524 0.001224391
15 H : -0.003944333 -0.000554229 0.000993597
16 H : 0.001389295 -0.000062539 -0.002052586
17 H : -0.001801231 -0.005699075 0.002694670
18 H : 0.000523931 0.001314833 -0.000154437
19 H : 0.000932996 0.003346597 -0.000844953
20 H : -0.001352178 0.002824718 -0.001312380
21 H : 0.001106135 -0.001001264 0.001153037
22 H : 0.000976074 0.002134167 0.002136463
23 H : 0.000893282 0.000624095 0.001151828
24 H : -0.000688353 -0.001282989 -0.000531711
25 H : -0.000334344 0.001148291 -0.000404641
26 H : -0.000515581 -0.002941377 0.001278830
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001484354 -0.0001721080 -0.0000602202
Norm of the Cartesian gradient ... 0.0302723314
RMS gradient ... 0.0034276666
MAX gradient ... 0.0165660590
-------
TIMINGS
-------
Total SCF gradient time .... 1.095 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.048 sec ( 4.4%)
RI-J Coulomb gradient .... 0.231 sec ( 21.1%)
XC gradient .... 0.774 sec ( 70.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 112
Current Energy .... -389.818538269 Eh
Current gradient norm .... 0.030272331 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 .... 0.991104160
Lowest eigenvalues of augmented Hessian:
-0.002178285 0.012080468 0.012753225 0.013378404 0.014054799
Length of the computed step .... 0.134283040
The final length of the internal step .... 0.134283040
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0126885546
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0419522919 RMS(Int)= 0.0127514906
done
Storing new coordinates .... done
The predicted energy change is .... -0.001108782
Previously predicted energy change .... -0.015126977
Actually observed energy change .... -0.014611478
Ratio of predicted to observed change .... 0.965921885
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0146114779 0.0000050000 NO
RMS gradient 0.0021810734 0.0001000000 NO
MAX gradient 0.0095855539 0.0003000000 NO
RMS step 0.0126885546 0.0020000000 NO
MAX step 0.0447515196 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0084 Max(Angles) 1.84
Max(Dihed) 2.56 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5060 -0.000246 0.0013 1.5073
2. B(C 2,C 1) 1.5245 -0.001940 0.0037 1.5282
3. B(C 3,C 2) 1.5406 -0.002275 0.0046 1.5452
4. B(C 4,C 3) 1.4979 -0.005513 0.0084 1.5062
5. B(C 5,C 4) 1.3498 0.002008 -0.0015 1.3484
6. B(C 6,C 3) 1.5644 0.002515 -0.0023 1.5621
7. B(C 7,C 6) 1.5048 0.000608 -0.0002 1.5046
8. B(C 8,C 7) 1.3422 -0.002964 0.0029 1.3451
9. B(C 9,C 0) 1.3404 -0.006196 0.0057 1.3461
10. B(H 10,C 0) 1.1039 -0.001428 0.0031 1.1070
11. B(H 11,C 1) 1.1163 -0.000175 0.0005 1.1168
12. B(H 12,C 1) 1.1109 -0.000979 0.0019 1.1128
13. B(H 13,C 2) 1.1088 -0.001835 0.0033 1.1121
14. B(H 14,C 2) 1.1103 -0.000857 0.0018 1.1121
15. B(H 15,C 3) 1.1089 -0.001881 0.0037 1.1126
16. B(H 16,C 4) 1.1017 -0.002491 0.0045 1.1063
17. B(H 17,C 5) 1.0989 -0.001162 0.0025 1.1014
18. B(H 18,C 5) 1.1023 -0.000907 0.0019 1.1041
19. B(H 19,C 6) 1.1128 -0.000029 0.0001 1.1129
20. B(H 20,C 6) 1.1123 0.000281 -0.0006 1.1117
21. B(H 21,C 7) 1.1004 -0.003172 0.0059 1.1062
22. B(H 22,C 8) 1.0998 -0.001014 0.0022 1.1020
23. B(H 23,C 8) 1.1015 -0.001447 0.0030 1.1045
24. B(H 24,C 9) 1.1004 0.000031 -0.0001 1.1003
25. B(H 25,C 9) 1.0992 -0.001945 0.0037 1.1029
26. A(C 1,C 0,C 9) 126.23 -0.002196 0.43 126.66
27. A(C 9,C 0,H 10) 117.99 -0.000562 0.11 118.11
28. A(C 1,C 0,H 10) 115.78 0.002758 -0.55 115.23
29. A(C 0,C 1,C 2) 115.85 -0.000366 0.33 116.18
30. A(C 2,C 1,H 12) 110.85 0.001996 -0.78 110.07
31. A(C 0,C 1,H 12) 108.78 -0.000874 -0.04 108.73
32. A(C 0,C 1,H 11) 107.23 -0.000145 0.43 107.66
33. A(C 2,C 1,H 11) 108.07 -0.002062 0.88 108.95
34. A(H 11,C 1,H 12) 105.50 0.001562 -0.83 104.67
35. A(H 13,C 2,H 14) 106.47 0.001947 -0.49 105.98
36. A(C 1,C 2,C 3) 113.75 -0.000310 0.12 113.87
37. A(C 3,C 2,H 13) 110.32 0.002621 -0.64 109.68
38. A(C 1,C 2,H 13) 108.33 -0.003129 0.95 109.28
39. A(C 1,C 2,H 14) 111.31 0.004185 -1.02 110.29
40. A(C 3,C 2,H 14) 106.42 -0.005038 0.99 107.41
41. A(C 2,C 3,C 4) 113.01 0.002329 -0.40 112.61
42. A(C 4,C 3,C 6) 110.27 -0.003014 1.07 111.35
43. A(C 6,C 3,H 15) 108.08 0.002390 -0.82 107.25
44. A(C 4,C 3,H 15) 107.67 0.000200 -0.37 107.30
45. A(C 2,C 3,H 15) 107.81 -0.001069 -0.02 107.79
46. A(C 2,C 3,C 6) 109.83 -0.000718 0.49 110.32
47. A(C 5,C 4,H 16) 116.55 -0.003032 0.67 117.21
48. A(C 3,C 4,H 16) 120.48 0.009586 -1.84 118.64
49. A(C 3,C 4,C 5) 122.97 -0.006554 1.17 124.15
50. A(H 17,C 5,H 18) 118.59 0.002966 -0.65 117.94
51. A(C 4,C 5,H 18) 119.13 -0.004235 0.84 119.98
52. A(C 4,C 5,H 17) 122.28 0.001269 -0.20 122.08
53. A(C 7,C 6,H 19) 108.14 -0.002308 0.45 108.59
54. A(C 3,C 6,H 19) 109.69 0.003206 -1.07 108.62
55. A(C 3,C 6,C 7) 115.04 -0.000015 0.12 115.16
56. A(H 19,C 6,H 20) 106.48 -0.000347 0.14 106.61
57. A(C 7,C 6,H 20) 109.67 0.001764 -0.30 109.37
58. A(C 3,C 6,H 20) 107.49 -0.002280 0.61 108.10
59. A(C 8,C 7,H 21) 119.05 0.001278 -0.22 118.84
60. A(C 6,C 7,H 21) 116.71 0.001334 -0.24 116.47
61. A(C 6,C 7,C 8) 124.22 -0.002612 0.46 124.68
62. A(H 22,C 8,H 23) 116.68 -0.000438 0.09 116.77
63. A(C 7,C 8,H 23) 120.54 -0.001505 0.28 120.81
64. A(C 7,C 8,H 22) 122.78 0.001943 -0.37 122.42
65. A(H 24,C 9,H 25) 116.97 0.000925 -0.21 116.77
66. A(C 0,C 9,H 25) 120.24 -0.004475 0.86 121.10
67. A(C 0,C 9,H 24) 122.79 0.003550 -0.65 122.14
68. D(H 11,C 1,C 0,H 10) 60.33 0.001613 -1.21 59.12
69. D(H 11,C 1,C 0,C 9) -119.75 0.001499 -1.06 -120.80
70. D(C 2,C 1,C 0,C 9) 0.99 -0.001499 0.53 1.52
71. D(C 2,C 1,C 0,H 10) -178.93 -0.001386 0.37 -178.56
72. D(H 12,C 1,C 0,C 9) 126.61 0.000180 -0.29 126.32
73. D(C 3,C 2,C 1,H 11) -59.92 -0.000998 1.36 -58.56
74. D(C 3,C 2,C 1,C 0) 179.79 0.000979 0.04 179.83
75. D(H 13,C 2,C 1,H 11) 177.02 -0.001844 1.42 178.44
76. D(H 13,C 2,C 1,C 0) 56.73 0.000133 0.09 56.83
77. D(H 13,C 2,C 1,H 12) -67.82 -0.000079 0.52 -67.30
78. D(C 3,C 2,C 1,H 12) 55.23 0.000767 0.46 55.70
79. D(C 4,C 3,C 2,H 14) 178.22 -0.001227 -0.59 177.63
80. D(C 4,C 3,C 2,C 1) -58.85 0.000263 -1.11 -59.96
81. D(C 6,C 3,C 2,C 1) 177.55 0.003056 -2.56 174.99
82. D(C 4,C 3,C 2,H 13) 63.12 -0.002071 -0.26 62.86
83. D(C 6,C 3,C 2,H 14) 54.62 0.001565 -2.05 52.57
84. D(C 6,C 3,C 2,H 13) -60.48 0.000722 -1.71 -62.20
85. D(H 16,C 4,C 3,C 6) 63.22 -0.000960 1.02 64.25
86. D(H 16,C 4,C 3,C 2) -60.13 0.000561 -0.10 -60.23
87. D(C 5,C 4,C 3,H 15) 0.51 0.000143 0.68 1.19
88. D(C 5,C 4,C 3,C 6) -117.19 -0.001176 1.26 -115.93
89. D(C 5,C 4,C 3,C 2) 119.45 0.000345 0.14 119.60
90. D(H 18,C 5,C 4,H 16) 179.53 -0.000008 0.02 179.55
91. D(H 18,C 5,C 4,C 3) -0.07 0.000151 -0.20 -0.28
92. D(H 17,C 5,C 4,H 16) -0.73 -0.000003 0.04 -0.69
93. D(H 17,C 5,C 4,C 3) 179.66 0.000155 -0.18 179.48
94. D(H 19,C 6,C 3,C 2) -177.45 -0.000212 1.00 -176.45
95. D(C 7,C 6,C 3,H 15) 177.77 0.000041 0.87 178.64
96. D(C 7,C 6,C 3,C 4) -64.79 -0.000005 0.59 -64.20
97. D(H 19,C 6,C 3,C 4) 57.37 -0.000562 0.51 57.88
98. D(C 7,C 6,C 3,C 2) 60.40 0.000345 1.07 61.47
99. D(H 19,C 6,C 3,H 15) -60.08 -0.000516 0.80 -59.28
100. D(H 21,C 7,C 6,H 19) -62.53 -0.001354 1.26 -61.27
101. D(H 21,C 7,C 6,C 3) 60.46 0.001038 0.31 60.77
102. D(C 8,C 7,C 6,H 20) 0.57 -0.000617 1.25 1.82
103. D(C 8,C 7,C 6,H 19) 116.30 -0.001364 1.54 117.84
104. D(C 8,C 7,C 6,C 3) -120.72 0.001029 0.59 -120.13
105. D(H 23,C 8,C 7,H 21) 179.42 -0.000191 0.41 179.83
106. D(H 23,C 8,C 7,C 6) 0.62 -0.000180 0.12 0.75
107. D(H 22,C 8,C 7,H 21) -0.60 -0.000375 0.68 0.08
108. D(H 22,C 8,C 7,C 6) -179.39 -0.000364 0.39 -179.00
109. D(H 25,C 9,C 0,H 10) 179.91 0.000009 -0.00 179.90
110. D(H 25,C 9,C 0,C 1) -0.01 0.000123 -0.16 -0.17
111. D(H 24,C 9,C 0,H 10) -0.09 -0.000005 0.01 -0.08
112. D(H 24,C 9,C 0,C 1) 179.99 0.000109 -0.14 179.84
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.542 %)
Internal coordinates : 0.000 s ( 0.722 %)
B/P matrices and projection : 0.001 s (39.922 %)
Hessian update/contruction : 0.000 s ( 9.116 %)
Making the step : 0.001 s (31.258 %)
Converting the step to Cartesian: 0.000 s ( 2.918 %)
Storing new data : 0.000 s ( 0.782 %)
Checking convergence : 0.000 s ( 0.963 %)
Final printing : 0.000 s (13.748 %)
Total time : 0.003 s
Time for energy+gradient : 6.544 s
Time for complete geometry iter : 7.100 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.090821 -0.556913 -0.045261
C 1.704782 -0.923787 0.419865
C 0.623442 0.136891 0.217543
C -0.776397 -0.295666 0.708355
C -1.281735 -1.526210 0.001889
C -1.589027 -2.682928 0.622877
C -1.786225 0.889177 0.579477
C -2.005931 1.393419 -0.821002
C -1.758957 2.650997 -1.229302
C 3.472237 0.613377 -0.590165
H 3.856674 -1.345433 0.085670
H 1.768041 -1.173563 1.506486
H 1.402987 -1.875697 -0.071276
H 0.574494 0.410828 -0.859189
H 0.892438 1.070123 0.759263
H -0.695542 -0.544530 1.789796
H -1.410499 -1.491906 -1.096311
H -1.964400 -3.560339 0.073009
H -1.470494 -2.770018 1.717155
H -2.765682 0.568664 0.999587
H -1.423592 1.723099 1.218962
H -2.413603 0.666591 -1.548525
H -1.949004 2.984795 -2.262209
H -1.354544 3.403887 -0.529611
H 4.510100 0.802949 -0.902449
H 2.749620 1.432190 -0.744632
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.840805 -1.052413 -0.085531
1 C 6.0000 0 12.011 3.221570 -1.745704 0.793430
2 C 6.0000 0 12.011 1.178135 0.258686 0.411097
3 C 6.0000 0 12.011 -1.467178 -0.558728 1.338597
4 C 6.0000 0 12.011 -2.422127 -2.884118 0.003569
5 C 6.0000 0 12.011 -3.002826 -5.070000 1.177067
6 C 6.0000 0 12.011 -3.375476 1.680301 1.095053
7 C 6.0000 0 12.011 -3.790660 2.633181 -1.551469
8 C 6.0000 0 12.011 -3.323948 5.009659 -2.323045
9 C 6.0000 0 12.011 6.561577 1.159114 -1.115250
10 H 1.0000 0 1.008 7.288057 -2.542501 0.161893
11 H 1.0000 0 1.008 3.341114 -2.217713 2.846847
12 H 1.0000 0 1.008 2.651261 -3.544553 -0.134692
13 H 1.0000 0 1.008 1.085635 0.776352 -1.623633
14 H 1.0000 0 1.008 1.686464 2.022240 1.434799
15 H 1.0000 0 1.008 -1.314384 -1.029012 3.382224
16 H 1.0000 0 1.008 -2.665457 -2.819293 -2.071727
17 H 1.0000 0 1.008 -3.712179 -6.728065 0.137967
18 H 1.0000 0 1.008 -2.778831 -5.234575 3.244953
19 H 1.0000 0 1.008 -5.226381 1.074619 1.888945
20 H 1.0000 0 1.008 -2.690200 3.256185 2.303505
21 H 1.0000 0 1.008 -4.561048 1.259674 -2.926289
22 H 1.0000 0 1.008 -3.683084 5.640446 -4.274956
23 H 1.0000 0 1.008 -2.559718 6.432415 -1.000819
24 H 1.0000 0 1.008 8.522854 1.517354 -1.705382
25 H 1.0000 0 1.008 5.196028 2.706447 -1.407151
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507330225259 0.00000000 0.00000000
C 2 1 0 1.528157561192 116.16001850 0.00000000
C 3 2 1 1.545170412965 113.87214063 179.81784890
C 4 3 2 1.506219841732 112.56089554 300.04584995
C 5 4 3 1.348352060464 124.14641802 119.60452985
C 4 3 2 1.562118656341 110.31058538 175.00481206
C 7 4 3 1.504617362203 115.17456287 61.51129930
C 8 7 4 1.345067615984 124.68498107 239.88128065
C 1 2 3 1.346096393628 126.66009548 1.52433677
H 1 2 3 1.106995161578 115.23251075 181.44755518
H 2 1 3 1.116752438739 107.61385759 237.66601961
H 2 1 3 1.112848670283 108.74623897 124.79934425
H 3 2 1 1.112111149739 109.28687963 56.80234999
H 3 2 1 1.112088880136 110.29218107 300.65647922
H 4 3 2 1.112648074703 107.78902826 58.18809098
H 5 4 3 1.106254756737 118.64197018 299.77419078
H 6 5 4 1.101412219877 122.08311989 179.47825028
H 6 5 4 1.104119286390 119.97675319 359.72121952
H 7 4 3 1.112904240218 108.62347718 183.56940806
H 7 4 3 1.111696760883 108.09767707 298.88569182
H 8 7 4 1.106239750989 116.47190613 60.78019648
H 9 8 7 1.102014252198 122.41507736 180.99789087
H 9 8 7 1.104518994599 120.81324923 0.74725245
H 10 1 2 1.100281550934 122.13794646 179.84286028
H 10 1 2 1.102946816817 121.09631773 359.82585174
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.848441319121 0.00000000 0.00000000
C 2 1 0 2.887799280134 116.16001850 0.00000000
C 3 2 1 2.919948910743 113.87214063 179.81784890
C 4 3 2 2.846342998351 112.56089554 300.04584995
C 5 4 3 2.548016126386 124.14641802 119.60452985
C 4 3 2 2.951976449174 110.31058538 175.00481206
C 7 4 3 2.843314750907 115.17456287 61.51129930
C 8 7 4 2.541809425817 124.68498107 239.88128065
C 1 2 3 2.543753533817 126.66009548 1.52433677
H 1 2 3 2.091917686959 115.23251075 181.44755518
H 2 1 3 2.110356268606 107.61385759 237.66601961
H 2 1 3 2.102979215334 108.74623897 124.79934425
H 3 2 1 2.101585503486 109.28687963 56.80234999
H 3 2 1 2.101543420036 110.29218107 300.65647922
H 4 3 2 2.102600144623 107.78902826 58.18809098
H 5 4 3 2.090518524580 118.64197018 299.77419078
H 6 5 4 2.081367456123 122.08311989 179.47825028
H 6 5 4 2.086483070458 119.97675319 359.72121952
H 7 4 3 2.103084227291 108.62347718 183.56940806
H 7 4 3 2.100802422036 108.09767707 298.88569182
H 8 7 4 2.090490167827 116.47190613 60.78019648
H 9 8 7 2.082505132333 122.41507736 180.99789087
H 9 8 7 2.087238409506 120.81324923 0.74725245
H 10 1 2 2.079230801472 122.13794646 179.84286028
H 10 1 2 2.084267424064 121.09631773 359.82585174
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 26
Number of basis functions ... 220
Number of shells ... 108
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 666
# of shells in Aux-J ... 230
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 108
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5886
Shell pairs after pre-screening ... 5222
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12802
la=0 lb=0: 1780 shell pairs
la=1 lb=0: 1990 shell pairs
la=1 lb=1: 579 shell pairs
la=2 lb=0: 535 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.26
MB left = 4085.74
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.610862537281 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.015e-03
Time for diagonalization ... 0.009 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.012 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 ... 111130
Total number of batches ... 1748
Average number of points per batch ... 63
Average number of grid points per atom ... 4274
Grids setup in 0.9 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 13.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.7947362399643225 0.00e+00 4.28e-04 2.58e-03 1.05e-02 0.700 0.2
2 -389.7951515201393704 -4.15e-04 3.98e-04 2.48e-03 8.22e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.7954707996244679 -3.19e-04 3.11e-04 1.96e-03 6.04e-03 0.700 0.2
4 -389.7956971288809882 -2.26e-04 7.65e-04 4.80e-03 4.33e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.7962287507468773 -5.32e-04 3.07e-05 1.97e-04 1.36e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.7962291456958610 -3.95e-07 2.75e-05 2.10e-04 3.66e-05 0.2
7 -389.7962291188216568 2.69e-08 1.57e-05 1.60e-04 6.42e-05 0.1
8 -389.7962292621077722 -1.43e-07 1.32e-05 1.61e-04 4.25e-05 0.1
9 -389.7962292112008527 5.09e-08 8.87e-06 9.88e-05 5.92e-05 0.1
10 -389.7962292834708933 -7.23e-08 1.73e-06 1.11e-05 1.54e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79622928189008 Eh -10606.89464 eV
Components:
Nuclear Repulsion : 498.61086253728081 Eh 13567.89135 eV
Electronic Energy : -888.40709181917089 Eh -24174.78599 eV
One Electron Energy: -1512.56560709275141 Eh -41159.00265 eV
Two Electron Energy: 624.15851527358052 Eh 16984.21666 eV
Virial components:
Potential Energy : -774.69081446991640 Eh -21080.40877 eV
Kinetic Energy : 384.89458518802638 Eh 10473.51413 eV
Virial Ratio : 2.01273503001210
DFT components:
N(Alpha) : 38.000077958497 electrons
N(Beta) : 38.000077958497 electrons
N(Total) : 76.000155916993 electrons
E(X) : -56.950949654234 Eh
E(C) : -2.469698499378 Eh
E(XC) : -59.420648153612 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.2270e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1101e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7296e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.3607e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5429e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.9435e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023825102
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.820054383906
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000375761 -0.000079203 -0.000023897
2 C : 0.000368509 -0.000160121 0.000094125
3 C : 0.000235575 0.000067038 0.000088396
4 C : -0.000131649 -0.000050311 0.000221659
5 C : -0.000250126 -0.000416984 -0.000041819
6 C : -0.000277985 -0.000567806 0.000083638
7 C : -0.000281657 0.000246091 0.000193928
8 C : -0.000329870 0.000323988 -0.000212354
9 C : -0.000187994 0.000455242 -0.000261880
10 C : 0.000371601 0.000169219 -0.000138043
11 H : 0.000073778 -0.000023598 -0.000006676
12 H : 0.000116306 -0.000033960 0.000066122
13 H : 0.000114501 -0.000057488 -0.000014146
14 H : 0.000068906 -0.000013084 -0.000032978
15 H : 0.000077380 0.000036335 0.000078770
16 H : -0.000037865 -0.000013307 0.000082887
17 H : -0.000070332 -0.000136651 -0.000065416
18 H : -0.000042570 -0.000094663 -0.000003365
19 H : -0.000064100 -0.000125857 0.000044052
20 H : -0.000104983 0.000054220 0.000056109
21 H : -0.000069743 0.000082868 0.000062196
22 H : -0.000093886 0.000077952 -0.000093508
23 H : -0.000017057 0.000064273 -0.000058557
24 H : -0.000032935 0.000113006 -0.000048838
25 H : 0.000064890 0.000030415 -0.000027832
26 H : 0.000125546 0.000052389 -0.000042570
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 ... 0.0015067424
RMS gradient ... 0.0001706050
MAX gradient ... 0.0005678059
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001051128 -0.000511456 0.001007322
2 C : -0.002618595 -0.003012990 -0.002713564
3 C : 0.000691514 0.001842100 0.000821732
4 C : 0.001482256 -0.003299799 0.005164695
5 C : 0.001447512 0.008039818 -0.002262220
6 C : -0.001175951 -0.004469349 0.000141625
7 C : -0.001243569 0.000276247 -0.000926041
8 C : -0.000288664 -0.000352244 -0.000585659
9 C : -0.000758412 -0.000376691 -0.000388610
10 C : 0.003711809 -0.000226911 -0.000660481
11 H : 0.000855449 -0.000025625 -0.000353383
12 H : 0.000472478 0.001834946 0.000717306
13 H : 0.000544540 0.000366147 -0.000265082
14 H : 0.001236930 -0.000487538 -0.000288955
15 H : -0.001525323 0.000061218 0.000804444
16 H : 0.000817176 -0.000328688 -0.000189727
17 H : -0.001496161 -0.003574578 -0.000003505
18 H : -0.000171416 -0.000028395 -0.000516379
19 H : 0.000713654 0.001938319 0.000347093
20 H : -0.000690448 0.001438951 -0.000505143
21 H : 0.000351847 -0.000266400 0.000377879
22 H : -0.000027991 -0.000431847 -0.000216026
23 H : 0.000185546 0.000861987 -0.000277507
24 H : 0.000232985 0.000180834 0.000518746
25 H : -0.000413526 0.000837159 -0.000209434
26 H : -0.001282509 -0.000285214 0.000460873
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002152135 -0.0001246171 -0.0000217272
Norm of the Cartesian gradient ... 0.0148196513
RMS gradient ... 0.0016779951
MAX gradient ... 0.0080398181
-------
TIMINGS
-------
Total SCF gradient time .... 1.279 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.069 sec ( 5.4%)
RI-J Coulomb gradient .... 0.249 sec ( 19.4%)
XC gradient .... 0.921 sec ( 72.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 112
Current Energy .... -389.820054384 Eh
Current gradient norm .... 0.014819651 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 .... 0.989808959
Lowest eigenvalues of augmented Hessian:
-0.000918360 0.011902746 0.012401264 0.013308775 0.013849086
Length of the computed step .... 0.143867791
The final length of the internal step .... 0.143867791
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0135942285
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0407772648 RMS(Int)= 0.0136393756
done
Storing new coordinates .... done
The predicted energy change is .... -0.000468684
Previously predicted energy change .... -0.001108782
Actually observed energy change .... -0.001516115
Ratio of predicted to observed change .... 1.367370367
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0015161152 0.0000050000 NO
RMS gradient 0.0010630136 0.0001000000 NO
MAX gradient 0.0054941630 0.0003000000 NO
RMS step 0.0135942285 0.0020000000 NO
MAX step 0.0427587232 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0047 Max(Angles) 1.87
Max(Dihed) 2.45 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5073 0.001548 -0.0019 1.5054
2. B(C 2,C 1) 1.5282 0.000596 0.0001 1.5283
3. B(C 3,C 2) 1.5452 0.000892 -0.0001 1.5451
4. B(C 4,C 3) 1.5062 -0.000247 0.0031 1.5093
5. B(C 5,C 4) 1.3484 0.002326 -0.0029 1.3455
6. B(C 6,C 3) 1.5621 0.002624 -0.0047 1.5574
7. B(C 7,C 6) 1.5046 0.000928 -0.0013 1.5033
8. B(C 8,C 7) 1.3451 0.000605 0.0004 1.3454
9. B(C 9,C 0) 1.3461 0.001022 0.0009 1.3470
10. B(H 10,C 0) 1.1070 0.000568 -0.0001 1.1069
11. B(H 11,C 1) 1.1168 0.000313 -0.0006 1.1162
12. B(H 12,C 1) 1.1128 -0.000343 0.0014 1.1142
13. B(H 13,C 2) 1.1121 0.000105 0.0003 1.1125
14. B(H 14,C 2) 1.1121 0.000074 0.0004 1.1125
15. B(H 15,C 3) 1.1126 -0.000051 0.0013 1.1139
16. B(H 16,C 4) 1.1063 0.000068 0.0009 1.1072
17. B(H 17,C 5) 1.1014 0.000340 0.0002 1.1016
18. B(H 18,C 5) 1.1041 0.000266 0.0000 1.1041
19. B(H 19,C 6) 1.1129 0.000003 0.0000 1.1129
20. B(H 20,C 6) 1.1117 0.000133 -0.0005 1.1112
21. B(H 21,C 7) 1.1062 0.000434 0.0007 1.1069
22. B(H 22,C 8) 1.1020 0.000486 -0.0002 1.1018
23. B(H 23,C 8) 1.1045 0.000540 -0.0001 1.1044
24. B(H 24,C 9) 1.1003 -0.000186 0.0004 1.1007
25. B(H 25,C 9) 1.1029 0.000565 -0.0002 1.1028
26. A(C 1,C 0,C 9) 126.66 -0.000506 0.26 126.92
27. A(C 9,C 0,H 10) 118.11 -0.000496 0.14 118.25
28. A(C 1,C 0,H 10) 115.23 0.001003 -0.41 114.82
29. A(C 0,C 1,C 2) 116.16 0.000692 0.08 116.24
30. A(C 2,C 1,H 12) 110.08 0.000410 -0.53 109.55
31. A(C 0,C 1,H 12) 108.75 -0.000475 -0.02 108.72
32. A(C 0,C 1,H 11) 107.61 -0.000625 0.51 108.12
33. A(C 2,C 1,H 11) 108.91 -0.000877 0.68 109.59
34. A(H 11,C 1,H 12) 104.68 0.000885 -0.76 103.93
35. A(H 13,C 2,H 14) 106.00 0.000881 -0.38 105.62
36. A(C 1,C 2,C 3) 113.87 0.000295 -0.01 113.86
37. A(C 3,C 2,H 13) 109.67 0.001022 -0.55 109.12
38. A(C 1,C 2,H 13) 109.29 -0.001401 0.75 110.04
39. A(C 1,C 2,H 14) 110.29 0.001582 -0.74 109.55
40. A(C 3,C 2,H 14) 107.42 -0.002316 0.89 108.30
41. A(C 2,C 3,C 4) 112.56 0.001615 -0.59 111.97
42. A(C 4,C 3,C 6) 111.35 -0.001112 0.78 112.13
43. A(C 6,C 3,H 15) 107.27 0.001216 -0.70 106.57
44. A(C 4,C 3,H 15) 107.31 -0.000241 -0.20 107.11
45. A(C 2,C 3,H 15) 107.79 -0.000626 0.09 107.88
46. A(C 2,C 3,C 6) 110.31 -0.000825 0.56 110.87
47. A(C 5,C 4,H 16) 117.21 -0.002584 0.88 118.09
48. A(C 3,C 4,H 16) 118.64 0.005494 -1.87 116.78
49. A(C 3,C 4,C 5) 124.15 -0.002911 0.99 125.14
50. A(H 17,C 5,H 18) 117.94 0.001735 -0.66 117.28
51. A(C 4,C 5,H 18) 119.98 -0.002595 0.89 120.87
52. A(C 4,C 5,H 17) 122.08 0.000860 -0.23 121.85
53. A(C 7,C 6,H 19) 108.62 -0.001193 0.43 109.06
54. A(C 3,C 6,H 19) 108.62 0.001297 -0.88 107.74
55. A(C 3,C 6,C 7) 115.17 0.000534 0.01 115.18
56. A(H 19,C 6,H 20) 106.62 -0.000233 0.17 106.79
57. A(C 7,C 6,H 20) 109.37 0.000399 -0.15 109.22
58. A(C 3,C 6,H 20) 108.10 -0.000847 0.43 108.53
59. A(C 8,C 7,H 21) 118.84 0.000771 -0.24 118.60
60. A(C 6,C 7,H 21) 116.47 0.000460 -0.17 116.31
61. A(C 6,C 7,C 8) 124.68 -0.001233 0.41 125.09
62. A(H 22,C 8,H 23) 116.77 -0.000366 0.13 116.90
63. A(C 7,C 8,H 23) 120.81 -0.000908 0.29 121.10
64. A(C 7,C 8,H 22) 122.42 0.001273 -0.41 122.00
65. A(H 24,C 9,H 25) 116.77 0.000232 -0.13 116.64
66. A(C 0,C 9,H 25) 121.10 -0.002419 0.83 121.92
67. A(C 0,C 9,H 24) 122.14 0.002186 -0.70 121.44
68. D(H 11,C 1,C 0,H 10) 59.11 0.000724 -1.58 57.53
69. D(H 11,C 1,C 0,C 9) -120.81 0.000693 -1.52 -122.33
70. D(C 2,C 1,C 0,C 9) 1.52 -0.000469 -0.22 1.31
71. D(C 2,C 1,C 0,H 10) -178.55 -0.000438 -0.28 -178.83
72. D(H 12,C 1,C 0,C 9) 126.32 0.000209 -0.89 125.43
73. D(C 3,C 2,C 1,H 11) -58.54 -0.000462 1.28 -57.26
74. D(C 3,C 2,C 1,C 0) 179.82 0.000565 0.05 179.87
75. D(H 13,C 2,C 1,H 11) 178.45 -0.000942 1.43 179.88
76. D(H 13,C 2,C 1,C 0) 56.80 0.000086 0.20 57.01
77. D(H 13,C 2,C 1,H 12) -67.31 -0.000151 0.63 -66.68
78. D(C 3,C 2,C 1,H 12) 55.71 0.000329 0.47 56.18
79. D(C 4,C 3,C 2,H 14) 177.61 -0.000292 -1.10 176.51
80. D(C 4,C 3,C 2,C 1) -59.95 0.000239 -1.42 -61.37
81. D(C 6,C 3,C 2,C 1) 175.00 0.001132 -2.45 172.55
82. D(C 4,C 3,C 2,H 13) 62.85 -0.000604 -0.86 61.99
83. D(C 6,C 3,C 2,H 14) 52.57 0.000601 -2.14 50.44
84. D(C 6,C 3,C 2,H 13) -62.19 0.000288 -1.90 -64.09
85. D(H 16,C 4,C 3,C 6) 64.24 -0.000643 1.78 66.03
86. D(H 16,C 4,C 3,C 2) -60.23 0.000081 0.87 -59.36
87. D(C 5,C 4,C 3,H 15) 1.18 0.000086 0.98 2.16
88. D(C 5,C 4,C 3,C 6) -115.93 -0.000625 1.50 -114.42
89. D(C 5,C 4,C 3,C 2) 119.60 0.000099 0.58 120.19
90. D(H 18,C 5,C 4,H 16) 179.55 0.000007 -0.13 179.42
91. D(H 18,C 5,C 4,C 3) -0.28 -0.000023 0.13 -0.15
92. D(H 17,C 5,C 4,H 16) -0.69 -0.000062 0.04 -0.65
93. D(H 17,C 5,C 4,C 3) 179.48 -0.000092 0.30 179.78
94. D(H 19,C 6,C 3,C 2) -176.43 0.000196 0.77 -175.66
95. D(C 7,C 6,C 3,H 15) 178.65 -0.000105 0.89 179.55
96. D(C 7,C 6,C 3,C 4) -64.22 -0.000279 0.67 -63.54
97. D(H 19,C 6,C 3,C 4) 57.84 -0.000471 0.57 58.41
98. D(C 7,C 6,C 3,C 2) 61.51 0.000388 0.87 62.38
99. D(H 19,C 6,C 3,H 15) -59.29 -0.000297 0.79 -58.50
100. D(H 21,C 7,C 6,H 19) -61.28 -0.000758 1.71 -59.57
101. D(H 21,C 7,C 6,C 3) 60.78 0.000390 0.90 61.68
102. D(C 8,C 7,C 6,H 20) 1.82 -0.000158 1.69 3.51
103. D(C 8,C 7,C 6,H 19) 117.82 -0.000880 2.06 119.88
104. D(C 8,C 7,C 6,C 3) -120.12 0.000268 1.24 -118.88
105. D(H 23,C 8,C 7,H 21) 179.83 -0.000031 0.15 179.98
106. D(H 23,C 8,C 7,C 6) 0.75 0.000097 -0.20 0.54
107. D(H 22,C 8,C 7,H 21) 0.08 -0.000075 0.29 0.37
108. D(H 22,C 8,C 7,C 6) -179.00 0.000053 -0.07 -179.07
109. D(H 25,C 9,C 0,H 10) 179.90 0.000029 -0.07 179.84
110. D(H 25,C 9,C 0,C 1) -0.17 0.000062 -0.13 -0.31
111. D(H 24,C 9,C 0,H 10) -0.08 -0.000034 0.05 -0.02
112. D(H 24,C 9,C 0,C 1) 179.84 -0.000002 -0.01 179.83
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.643 %)
Internal coordinates : 0.000 s ( 0.704 %)
B/P matrices and projection : 0.001 s (39.204 %)
Hessian update/contruction : 0.000 s ( 8.576 %)
Making the step : 0.001 s (31.302 %)
Converting the step to Cartesian: 0.000 s ( 3.032 %)
Storing new data : 0.000 s ( 0.827 %)
Checking convergence : 0.000 s ( 1.011 %)
Final printing : 0.000 s (14.671 %)
Total time : 0.003 s
Time for energy+gradient : 7.052 s
Time for complete geometry iter : 7.667 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.096501 -0.552602 -0.021711
C 1.710643 -0.911121 0.444287
C 0.625124 0.137671 0.204730
C -0.775115 -0.287659 0.700501
C -1.272223 -1.524945 -0.006652
C -1.592755 -2.684785 0.595287
C -1.783998 0.894102 0.594926
C -2.032795 1.400148 -0.798626
C -1.775053 2.649849 -1.225201
C 3.482096 0.600013 -0.602458
H 3.860072 -1.336489 0.144723
H 1.762547 -1.153902 1.532480
H 1.411142 -1.873243 -0.031275
H 0.568212 0.386929 -0.877942
H 0.903890 1.085488 0.716122
H -0.692873 -0.539443 1.782481
H -1.370549 -1.464517 -1.107819
H -1.954553 -3.555125 0.025090
H -1.502760 -2.798825 1.689810
H -2.748298 0.557272 1.036826
H -1.415791 1.730245 1.227414
H -2.470512 0.676253 -1.512546
H -1.991900 2.971152 -2.256591
H -1.338949 3.405275 -0.547808
H 4.526382 0.768179 -0.906857
H 2.771517 1.420079 -0.799190
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.851538 -1.044266 -0.041029
1 C 6.0000 0 12.011 3.232647 -1.721770 0.839580
2 C 6.0000 0 12.011 1.181313 0.260160 0.386884
3 C 6.0000 0 12.011 -1.464754 -0.543597 1.323754
4 C 6.0000 0 12.011 -2.404153 -2.881729 -0.012570
5 C 6.0000 0 12.011 -3.009871 -5.073508 1.124929
6 C 6.0000 0 12.011 -3.371267 1.689608 1.124247
7 C 6.0000 0 12.011 -3.841425 2.645896 -1.509185
8 C 6.0000 0 12.011 -3.354365 5.007489 -2.315294
9 C 6.0000 0 12.011 6.580207 1.133861 -1.138480
10 H 1.0000 0 1.008 7.294479 -2.525598 0.273487
11 H 1.0000 0 1.008 3.330731 -2.180560 2.895967
12 H 1.0000 0 1.008 2.666671 -3.539917 -0.059101
13 H 1.0000 0 1.008 1.073766 0.731190 -1.659070
14 H 1.0000 0 1.008 1.708105 2.051275 1.353275
15 H 1.0000 0 1.008 -1.309341 -1.019400 3.368401
16 H 1.0000 0 1.008 -2.589963 -2.767535 -2.093474
17 H 1.0000 0 1.008 -3.693569 -6.718213 0.047414
18 H 1.0000 0 1.008 -2.839804 -5.289014 3.193278
19 H 1.0000 0 1.008 -5.193530 1.053092 1.959317
20 H 1.0000 0 1.008 -2.675456 3.269689 2.319477
21 H 1.0000 0 1.008 -4.668592 1.277933 -2.858298
22 H 1.0000 0 1.008 -3.764146 5.614664 -4.264339
23 H 1.0000 0 1.008 -2.530247 6.435037 -1.035207
24 H 1.0000 0 1.008 8.553623 1.451648 -1.713711
25 H 1.0000 0 1.008 5.237408 2.683560 -1.510250
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505420681175 0.00000000 0.00000000
C 2 1 0 1.528300761764 116.22613070 0.00000000
C 3 2 1 1.545109128159 113.85860706 179.86423090
C 4 3 2 1.509323340214 111.95050483 298.62549007
C 5 4 3 1.345473372160 125.13572785 120.20545780
C 4 3 2 1.557417836358 110.88089952 172.56174288
C 7 4 3 1.503320012338 115.18053719 62.39744095
C 8 7 4 1.345417628871 125.09075760 241.12197019
C 1 2 3 1.347023526460 126.92428165 1.31307170
H 1 2 3 1.106896775503 114.82472339 181.17413773
H 2 1 3 1.116154485658 108.10652808 236.35004903
H 2 1 3 1.114243772269 108.72152119 124.12160494
H 3 2 1 1.112451503299 110.03840035 57.00385888
H 3 2 1 1.112470064758 109.55060679 301.30019548
H 4 3 2 1.113930324166 107.87699455 56.21775637
H 5 4 3 1.107198535324 116.77439733 300.64274857
H 6 5 4 1.101596239826 121.85289838 179.78364328
H 6 5 4 1.104121801536 120.87116387 359.86079731
H 7 4 3 1.112926184875 107.74104595 184.35381426
H 7 4 3 1.111194684742 108.52595542 299.63403482
H 8 7 4 1.106933821341 116.30610846 61.67621559
H 9 8 7 1.101827844387 122.00204704 180.93130631
H 9 8 7 1.104407386958 121.09949999 0.54452069
H 10 1 2 1.100669184592 121.43703747 179.83259932
H 10 1 2 1.102784501868 121.92241148 359.69373843
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.844832803762 0.00000000 0.00000000
C 2 1 0 2.888069889998 116.22613070 0.00000000
C 3 2 1 2.919833099241 113.85860706 179.86423090
C 4 3 2 2.852207760540 111.95050483 298.62549007
C 5 4 3 2.542576193866 125.13572785 120.20545780
C 4 3 2 2.943093186800 110.88089952 172.56174288
C 7 4 3 2.840863114962 115.18053719 62.39744095
C 8 7 4 2.542470854316 125.09075760 241.12197019
C 1 2 3 2.545505560959 126.92428165 1.31307170
H 1 2 3 2.091731764221 114.82472339 181.17413773
H 2 1 3 2.109226301041 108.10652808 236.35004903
H 2 1 3 2.105615576017 108.72152119 124.12160494
H 3 2 1 2.102228678504 110.03840035 57.00385888
H 3 2 1 2.102263754578 109.55060679 301.30019548
H 4 3 2 2.105023244943 107.87699455 56.21775637
H 5 4 3 2.092302007641 116.77439733 300.64274857
H 6 5 4 2.081715203429 121.85289838 179.78364328
H 6 5 4 2.086487823395 120.87116387 359.86079731
H 7 4 3 2.103125696684 107.74104595 184.35381426
H 7 4 3 2.099853635631 108.52595542 299.63403482
H 8 7 4 2.091801770710 116.30610846 61.67621559
H 9 8 7 2.082152872620 122.00204704 180.93130631
H 9 8 7 2.087027501631 121.09949999 0.54452069
H 10 1 2 2.079963322926 121.43703747 179.83259932
H 10 1 2 2.083960693263 121.92241148 359.69373843
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 26
Number of basis functions ... 220
Number of shells ... 108
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 666
# of shells in Aux-J ... 230
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 108
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5886
Shell pairs after pre-screening ... 5215
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12804
la=0 lb=0: 1780 shell pairs
la=1 lb=0: 1990 shell pairs
la=1 lb=1: 576 shell pairs
la=2 lb=0: 531 shell pairs
la=2 lb=1: 294 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.25
MB left = 4085.75
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.290133924651 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.032e-03
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 111150
Total number of batches ... 1751
Average number of points per batch ... 63
Average number of grid points per atom ... 4275
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 13.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.7949734915318913 0.00e+00 4.20e-04 3.18e-03 1.46e-02 0.700 0.2
2 -389.7954774018037369 -5.04e-04 4.00e-04 3.06e-03 1.15e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.7958712336306917 -3.94e-04 3.17e-04 2.41e-03 8.46e-03 0.700 0.2
4 -389.7961521138906846 -2.81e-04 7.87e-04 5.92e-03 6.07e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.7968108505218652 -6.59e-04 2.88e-05 1.60e-04 1.84e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.7968113763297424 -5.26e-07 2.46e-05 1.43e-04 4.79e-05 0.2
7 -389.7968114511535305 -7.48e-08 1.58e-05 1.41e-04 5.67e-05 0.2
8 -389.7968114620867937 -1.09e-08 1.15e-05 1.12e-04 6.62e-05 0.2
9 -389.7968115024696090 -4.04e-08 7.52e-06 7.16e-05 1.97e-05 0.2
10 -389.7968115068131283 -4.34e-09 4.60e-06 3.03e-05 7.13e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79681151958005 Eh -10606.91049 eV
Components:
Nuclear Repulsion : 498.29013392465060 Eh 13559.16388 eV
Electronic Energy : -888.08694544423065 Eh -24166.07437 eV
One Electron Energy: -1511.91878967942648 Eh -41141.40186 eV
Two Electron Energy: 623.83184423519583 Eh 16975.32749 eV
Virial components:
Potential Energy : -774.69209358157593 Eh -21080.44358 eV
Kinetic Energy : 384.89528206199589 Eh 10473.53309 eV
Virial Ratio : 2.01273470911705
DFT components:
N(Alpha) : 38.000095139836 electrons
N(Beta) : 38.000095139836 electrons
N(Total) : 76.000190279672 electrons
E(X) : -56.951220043178 Eh
E(C) : -2.469545284872 Eh
E(XC) : -59.420765328050 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.3435e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.0292e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.6047e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8377e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.1339e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.1326e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023792877
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.820604396461
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000375953 -0.000078008 -0.000018814
2 C : 0.000364960 -0.000157791 0.000101672
3 C : 0.000234410 0.000064343 0.000081726
4 C : -0.000129544 -0.000049002 0.000218566
5 C : -0.000245043 -0.000417422 -0.000046647
6 C : -0.000277503 -0.000570486 0.000075598
7 C : -0.000280256 0.000245618 0.000199565
8 C : -0.000333752 0.000324797 -0.000205235
9 C : -0.000189854 0.000455468 -0.000262073
10 C : 0.000371911 0.000166447 -0.000141663
11 H : 0.000073941 -0.000023490 -0.000005126
12 H : 0.000115509 -0.000033081 0.000069199
13 H : 0.000114353 -0.000056172 -0.000010983
14 H : 0.000068580 -0.000014036 -0.000035380
15 H : 0.000079227 0.000036233 0.000075520
16 H : -0.000037363 -0.000012344 0.000081966
17 H : -0.000068430 -0.000135912 -0.000066259
18 H : -0.000042453 -0.000094613 -0.000004482
19 H : -0.000063357 -0.000125532 0.000042186
20 H : -0.000104049 0.000054460 0.000058589
21 H : -0.000069408 0.000082843 0.000063107
22 H : -0.000095329 0.000078539 -0.000090651
23 H : -0.000017582 0.000063858 -0.000058549
24 H : -0.000033070 0.000113410 -0.000049291
25 H : 0.000064601 0.000029506 -0.000028143
26 H : 0.000123548 0.000052367 -0.000044398
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 ... 0.0015050326
RMS gradient ... 0.0001704114
MAX gradient ... 0.0005704859
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000820164 -0.001177163 0.000638045
2 C : -0.000242288 -0.000772936 0.000522689
3 C : 0.000381193 0.000322256 -0.000394592
4 C : -0.001091514 0.000017270 0.000236180
5 C : 0.000469593 0.001109653 0.000440251
6 C : -0.000342337 -0.001431309 -0.000570462
7 C : 0.000125074 0.000304299 0.000190772
8 C : 0.000286606 0.000103265 0.000595931
9 C : -0.000439343 0.000260815 -0.000549381
10 C : 0.002188459 0.001138792 -0.000719662
11 H : 0.000311102 -0.000450456 -0.000053839
12 H : 0.000417176 0.000275659 0.000172725
13 H : -0.000187809 0.000113461 -0.000059410
14 H : -0.000040596 0.000270785 -0.000158482
15 H : 0.000133468 -0.000001070 0.000247778
16 H : 0.000173995 -0.000334852 0.000231009
17 H : -0.000623632 -0.001232075 -0.000379464
18 H : -0.000128579 -0.000151227 -0.000218525
19 H : 0.000286340 0.000572238 0.000335641
20 H : -0.000069612 0.000207541 0.000071588
21 H : -0.000167676 0.000132270 -0.000179975
22 H : -0.000070705 -0.000666936 -0.000425824
23 H : -0.000094380 0.000460619 -0.000227644
24 H : 0.000327404 0.000258767 0.000339024
25 H : -0.000185304 0.000382473 -0.000056007
26 H : -0.000596472 0.000287863 -0.000028366
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002766331 -0.0000388773 -0.0000434535
Norm of the Cartesian gradient ... 0.0047497783
RMS gradient ... 0.0005378065
MAX gradient ... 0.0021884591
-------
TIMINGS
-------
Total SCF gradient time .... 1.320 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.073 sec ( 5.5%)
RI-J Coulomb gradient .... 0.256 sec ( 19.4%)
XC gradient .... 0.950 sec ( 71.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 112
Current Energy .... -389.820604396 Eh
Current gradient norm .... 0.004749778 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 .... 0.996920657
Lowest eigenvalues of augmented Hessian:
-0.000137032 0.010815178 0.012210932 0.013211713 0.013594517
Length of the computed step .... 0.078659071
The final length of the internal step .... 0.078659071
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0074325835
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0205188039 RMS(Int)= 0.5928873509
done
Storing new coordinates .... done
The predicted energy change is .... -0.000068940
Previously predicted energy change .... -0.000468684
Actually observed energy change .... -0.000550013
Ratio of predicted to observed change .... 1.173525396
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005500126 0.0000050000 NO
RMS gradient 0.0004795443 0.0001000000 NO
MAX gradient 0.0022995110 0.0003000000 NO
RMS step 0.0074325835 0.0020000000 NO
MAX step 0.0230581785 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0017 Max(Angles) 0.65
Max(Dihed) 1.32 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5054 0.000938 -0.0013 1.5041
2. B(C 2,C 1) 1.5283 0.000830 -0.0009 1.5274
3. B(C 3,C 2) 1.5451 0.001305 -0.0016 1.5435
4. B(C 4,C 3) 1.5093 0.001233 -0.0006 1.5087
5. B(C 5,C 4) 1.3455 0.000710 -0.0010 1.3445
6. B(C 6,C 3) 1.5574 0.000886 -0.0017 1.5557
7. B(C 7,C 6) 1.5033 0.000375 -0.0006 1.5028
8. B(C 8,C 7) 1.3454 0.001010 -0.0005 1.3449
9. B(C 9,C 0) 1.3470 0.002300 -0.0012 1.3458
10. B(H 10,C 0) 1.1069 0.000525 -0.0006 1.1063
11. B(H 11,C 1) 1.1162 0.000127 -0.0003 1.1159
12. B(H 12,C 1) 1.1142 -0.000021 0.0004 1.1146
13. B(H 13,C 2) 1.1125 0.000217 -0.0002 1.1123
14. B(H 14,C 2) 1.1125 0.000146 -0.0001 1.1124
15. B(H 15,C 3) 1.1139 0.000313 -0.0001 1.1138
16. B(H 16,C 4) 1.1072 0.000368 -0.0002 1.1070
17. B(H 17,C 5) 1.1016 0.000277 -0.0002 1.1014
18. B(H 18,C 5) 1.1041 0.000293 -0.0003 1.1038
19. B(H 19,C 6) 1.1129 0.000027 -0.0000 1.1129
20. B(H 20,C 6) 1.1112 -0.000058 0.0000 1.1112
21. B(H 21,C 7) 1.1069 0.000737 -0.0007 1.1062
22. B(H 22,C 8) 1.1018 0.000363 -0.0004 1.1014
23. B(H 23,C 8) 1.1044 0.000517 -0.0006 1.1038
24. B(H 24,C 9) 1.1007 -0.000102 0.0002 1.1009
25. B(H 25,C 9) 1.1028 0.000604 -0.0008 1.1020
26. A(C 1,C 0,C 9) 126.92 0.000325 0.01 126.94
27. A(C 9,C 0,H 10) 118.25 -0.000135 0.04 118.29
28. A(C 1,C 0,H 10) 114.82 -0.000190 -0.05 114.77
29. A(C 0,C 1,C 2) 116.23 0.000487 -0.03 116.19
30. A(C 2,C 1,H 12) 109.56 -0.000423 -0.03 109.52
31. A(C 0,C 1,H 12) 108.72 0.000077 -0.04 108.69
32. A(C 0,C 1,H 11) 108.11 -0.000539 0.22 108.33
33. A(C 2,C 1,H 11) 109.58 0.000154 0.08 109.66
34. A(H 11,C 1,H 12) 103.93 0.000217 -0.22 103.71
35. A(H 13,C 2,H 14) 105.62 0.000070 -0.08 105.55
36. A(C 1,C 2,C 3) 113.86 0.000188 -0.03 113.83
37. A(C 3,C 2,H 13) 109.12 -0.000082 -0.13 108.99
38. A(C 1,C 2,H 13) 110.04 0.000109 0.08 110.12
39. A(C 1,C 2,H 14) 109.55 -0.000201 -0.07 109.48
40. A(C 3,C 2,H 14) 108.31 -0.000095 0.22 108.53
41. A(C 2,C 3,C 4) 111.95 0.000506 -0.28 111.67
42. A(C 4,C 3,C 6) 112.14 0.000315 0.01 112.16
43. A(C 6,C 3,H 15) 106.57 0.000281 -0.15 106.42
44. A(C 4,C 3,H 15) 107.10 -0.000510 0.12 107.22
45. A(C 2,C 3,H 15) 107.88 -0.000193 0.13 108.01
46. A(C 2,C 3,C 6) 110.88 -0.000435 0.16 111.04
47. A(C 5,C 4,H 16) 118.09 -0.001301 0.40 118.49
48. A(C 3,C 4,H 16) 116.77 0.001576 -0.65 116.12
49. A(C 3,C 4,C 5) 125.14 -0.000276 0.25 125.38
50. A(H 17,C 5,H 18) 117.28 0.000525 -0.24 117.04
51. A(C 4,C 5,H 18) 120.87 -0.000840 0.33 121.20
52. A(C 4,C 5,H 17) 121.85 0.000316 -0.09 121.76
53. A(C 7,C 6,H 19) 109.06 -0.000174 0.11 109.17
54. A(C 3,C 6,H 19) 107.74 -0.000206 -0.15 107.59
55. A(C 3,C 6,C 7) 115.18 0.000674 -0.10 115.08
56. A(H 19,C 6,H 20) 106.79 -0.000087 0.08 106.87
57. A(C 7,C 6,H 20) 109.22 -0.000422 0.05 109.27
58. A(C 3,C 6,H 20) 108.53 0.000170 0.02 108.55
59. A(C 8,C 7,H 21) 118.60 0.000225 -0.09 118.51
60. A(C 6,C 7,H 21) 116.31 -0.000115 -0.01 116.30
61. A(C 6,C 7,C 8) 125.09 -0.000111 0.10 125.19
62. A(H 22,C 8,H 23) 116.90 -0.000179 0.06 116.96
63. A(C 7,C 8,H 23) 121.10 -0.000356 0.12 121.22
64. A(C 7,C 8,H 22) 122.00 0.000535 -0.18 121.83
65. A(H 24,C 9,H 25) 116.64 -0.000097 -0.01 116.63
66. A(C 0,C 9,H 25) 121.92 -0.000665 0.28 122.20
67. A(C 0,C 9,H 24) 121.44 0.000763 -0.27 121.17
68. D(H 11,C 1,C 0,H 10) 57.52 0.000080 -0.93 56.59
69. D(H 11,C 1,C 0,C 9) -122.34 0.000131 -1.01 -123.34
70. D(C 2,C 1,C 0,C 9) 1.31 0.000250 -0.74 0.57
71. D(C 2,C 1,C 0,H 10) -178.83 0.000199 -0.67 -179.50
72. D(H 12,C 1,C 0,C 9) 125.43 0.000109 -0.84 124.59
73. D(C 3,C 2,C 1,H 11) -57.25 -0.000088 0.40 -56.85
74. D(C 3,C 2,C 1,C 0) 179.86 0.000146 0.06 179.92
75. D(H 13,C 2,C 1,H 11) 179.89 -0.000199 0.52 180.41
76. D(H 13,C 2,C 1,C 0) 57.00 0.000035 0.18 57.18
77. D(H 13,C 2,C 1,H 12) -66.69 -0.000086 0.28 -66.40
78. D(C 3,C 2,C 1,H 12) 56.17 0.000025 0.16 56.34
79. D(C 4,C 3,C 2,H 14) 176.50 0.000366 -0.76 175.75
80. D(C 4,C 3,C 2,C 1) -61.37 0.000165 -0.71 -62.08
81. D(C 6,C 3,C 2,C 1) 172.56 -0.000301 -0.66 171.90
82. D(C 4,C 3,C 2,H 13) 61.99 0.000377 -0.71 61.27
83. D(C 6,C 3,C 2,H 14) 50.44 -0.000100 -0.71 49.72
84. D(C 6,C 3,C 2,H 13) -64.08 -0.000089 -0.67 -64.75
85. D(H 16,C 4,C 3,C 6) 66.01 -0.000165 0.99 67.01
86. D(H 16,C 4,C 3,C 2) -59.36 -0.000229 0.95 -58.41
87. D(C 5,C 4,C 3,H 15) 2.15 0.000018 0.78 2.93
88. D(C 5,C 4,C 3,C 6) -114.42 -0.000185 0.90 -113.52
89. D(C 5,C 4,C 3,C 2) 120.21 -0.000248 0.86 121.06
90. D(H 18,C 5,C 4,H 16) 179.42 -0.000051 0.02 179.44
91. D(H 18,C 5,C 4,C 3) -0.14 -0.000043 0.12 -0.02
92. D(H 17,C 5,C 4,H 16) -0.66 -0.000046 0.02 -0.64
93. D(H 17,C 5,C 4,C 3) 179.78 -0.000038 0.12 179.90
94. D(H 19,C 6,C 3,C 2) -175.65 0.000276 0.24 -175.41
95. D(C 7,C 6,C 3,H 15) 179.55 -0.000094 0.44 179.98
96. D(C 7,C 6,C 3,C 4) -63.56 -0.000368 0.48 -63.08
97. D(H 19,C 6,C 3,C 4) 58.40 -0.000296 0.43 58.83
98. D(C 7,C 6,C 3,C 2) 62.40 0.000204 0.28 62.68
99. D(H 19,C 6,C 3,H 15) -58.50 -0.000022 0.39 -58.11
100. D(H 21,C 7,C 6,H 19) -59.57 -0.000206 1.10 -58.47
101. D(H 21,C 7,C 6,C 3) 61.68 -0.000142 0.92 62.60
102. D(C 8,C 7,C 6,H 20) 3.51 0.000082 1.14 4.65
103. D(C 8,C 7,C 6,H 19) 119.88 -0.000355 1.32 121.20
104. D(C 8,C 7,C 6,C 3) -118.88 -0.000291 1.14 -117.74
105. D(H 23,C 8,C 7,H 21) 179.98 0.000042 -0.07 179.91
106. D(H 23,C 8,C 7,C 6) 0.54 0.000196 -0.29 0.25
107. D(H 22,C 8,C 7,H 21) 0.37 0.000060 -0.07 0.30
108. D(H 22,C 8,C 7,C 6) -179.07 0.000214 -0.29 -179.36
109. D(H 25,C 9,C 0,H 10) 179.84 0.000000 -0.02 179.82
110. D(H 25,C 9,C 0,C 1) -0.31 -0.000053 0.06 -0.25
111. D(H 24,C 9,C 0,H 10) -0.02 -0.000028 0.04 0.02
112. D(H 24,C 9,C 0,C 1) 179.83 -0.000081 0.11 179.95
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.665 %)
Internal coordinates : 0.000 s ( 0.760 %)
B/P matrices and projection : 0.001 s (41.311 %)
Hessian update/contruction : 0.000 s ( 9.212 %)
Making the step : 0.001 s (30.421 %)
Converting the step to Cartesian: 0.000 s ( 3.197 %)
Storing new data : 0.000 s ( 0.823 %)
Checking convergence : 0.000 s ( 0.981 %)
Final printing : 0.000 s (12.567 %)
Total time : 0.003 s
Time for energy+gradient : 6.358 s
Time for complete geometry iter : 6.915 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.096877 -0.545153 -0.013167
C 1.712806 -0.904655 0.453194
C 0.625453 0.138865 0.204902
C -0.772353 -0.286394 0.702563
C -1.266534 -1.520345 -0.011094
C -1.600969 -2.680423 0.580489
C -1.782872 0.892371 0.604863
C -2.040756 1.396668 -0.787056
C -1.768389 2.639033 -1.224138
C 3.476635 0.598038 -0.613269
H 3.863988 -1.320893 0.170376
H 1.760728 -1.145286 1.541790
H 1.416815 -1.870393 -0.018040
H 0.566047 0.379026 -0.879491
H 0.904395 1.091805 0.706436
H -0.690042 -0.541537 1.783652
H -1.345511 -1.447406 -1.112820
H -1.957453 -3.545720 -0.000272
H -1.530384 -2.805338 1.674896
H -2.742445 0.550849 1.053297
H -1.412080 1.729032 1.235181
H -2.495890 0.676527 -1.492714
H -1.990418 2.953394 -2.256150
H -1.315695 3.393535 -0.557660
H 4.522191 0.762445 -0.916131
H 2.765859 1.411953 -0.829634
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.852249 -1.030190 -0.024881
1 C 6.0000 0 12.011 3.236735 -1.709550 0.856412
2 C 6.0000 0 12.011 1.181934 0.262417 0.387209
3 C 6.0000 0 12.011 -1.459535 -0.541207 1.327651
4 C 6.0000 0 12.011 -2.393402 -2.873036 -0.020965
5 C 6.0000 0 12.011 -3.025393 -5.065266 1.096965
6 C 6.0000 0 12.011 -3.369139 1.686338 1.143025
7 C 6.0000 0 12.011 -3.856470 2.639320 -1.487321
8 C 6.0000 0 12.011 -3.341770 4.987050 -2.313286
9 C 6.0000 0 12.011 6.569888 1.130128 -1.158911
10 H 1.0000 0 1.008 7.301879 -2.496126 0.321964
11 H 1.0000 0 1.008 3.327293 -2.164277 2.913561
12 H 1.0000 0 1.008 2.677392 -3.534530 -0.034091
13 H 1.0000 0 1.008 1.069674 0.716256 -1.661998
14 H 1.0000 0 1.008 1.709058 2.063212 1.334970
15 H 1.0000 0 1.008 -1.303990 -1.023356 3.370613
16 H 1.0000 0 1.008 -2.542648 -2.735201 -2.102926
17 H 1.0000 0 1.008 -3.699050 -6.700439 -0.000514
18 H 1.0000 0 1.008 -2.892006 -5.301320 3.165095
19 H 1.0000 0 1.008 -5.182470 1.040953 1.990442
20 H 1.0000 0 1.008 -2.668445 3.267396 2.334153
21 H 1.0000 0 1.008 -4.716548 1.278450 -2.820821
22 H 1.0000 0 1.008 -3.761346 5.581105 -4.263505
23 H 1.0000 0 1.008 -2.486304 6.412853 -1.053824
24 H 1.0000 0 1.008 8.545702 1.440813 -1.731237
25 H 1.0000 0 1.008 5.226715 2.668204 -1.567781
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504122295038 0.00000000 0.00000000
C 2 1 0 1.527390012192 116.19239401 0.00000000
C 3 2 1 1.543493093635 113.83221244 179.92205643
C 4 3 2 1.508693577367 111.68267459 297.91880833
C 5 4 3 1.344469131070 125.38454786 121.06499383
C 4 3 2 1.555693785988 111.05347429 171.89890740
C 7 4 3 1.502750379494 115.08197087 62.67633592
C 8 7 4 1.344877796259 125.18907775 242.26053792
C 1 2 3 1.345817956249 126.93681552 0.57285553
H 1 2 3 1.106309157797 114.77274101 180.50569239
H 2 1 3 1.115903907068 108.33007175 236.08300503
H 2 1 3 1.114594971873 108.68517043 124.02116306
H 3 2 1 1.112257188096 110.12251747 57.18503870
H 3 2 1 1.112402096205 109.47905538 301.56953596
H 4 3 2 1.113833631546 108.00708048 55.57469500
H 5 4 3 1.106958956462 116.12118731 301.59418724
H 6 5 4 1.101409438916 121.76095671 179.90409266
H 6 5 4 1.103772631182 121.19961565 0.00000000
H 7 4 3 1.112884412761 107.59250879 184.58792323
H 7 4 3 1.111209755917 108.54989412 299.89874661
H 8 7 4 1.106211275160 116.29546409 62.59403466
H 9 8 7 1.101438541205 121.82594929 180.63862989
H 9 8 7 1.103810797970 121.21598284 0.25305171
H 10 1 2 1.100882400388 121.16624257 179.94587770
H 10 1 2 1.102031590886 122.20232280 359.75201885
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842379209548 0.00000000 0.00000000
C 2 1 0 2.886348822730 116.19239401 0.00000000
C 3 2 1 2.916779236569 113.83221244 179.92205643
C 4 3 2 2.851017681230 111.68267459 297.91880833
C 5 4 3 2.540678453233 125.38454786 121.06499383
C 4 3 2 2.939835203760 111.05347429 171.89890740
C 7 4 3 2.839786664890 115.08197087 62.67633592
C 8 7 4 2.541450718521 125.18907775 242.26053792
C 1 2 3 2.543227363424 126.93681552 0.57285553
H 1 2 3 2.090621327685 114.77274101 180.50569239
H 2 1 3 2.108752776131 108.33007175 236.08300503
H 2 1 3 2.106279247086 108.68517043 124.02116306
H 3 2 1 2.101861475986 110.12251747 57.18503870
H 3 2 1 2.102135312627 109.47905538 301.56953596
H 4 3 2 2.104840522372 108.00708048 55.57469500
H 5 4 3 2.091849269204 116.12118731 301.59418724
H 6 5 4 2.081362200866 121.76095671 179.90409266
H 6 5 4 2.085827987051 121.19961565 0.00000000
H 7 4 3 2.103046758828 107.59250879 184.58792323
H 7 4 3 2.099882116024 108.54989412 299.89874661
H 8 7 4 2.090436356307 116.29546409 62.59403466
H 9 8 7 2.081417196224 121.82594929 180.63862989
H 9 8 7 2.085900111828 121.21598284 0.25305171
H 10 1 2 2.080366242388 121.16624257 179.94587770
H 10 1 2 2.082537897703 122.20232280 359.75201885
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 26
Number of basis functions ... 220
Number of shells ... 108
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 666
# of shells in Aux-J ... 230
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 108
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5886
Shell pairs after pre-screening ... 5216
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12809
la=0 lb=0: 1779 shell pairs
la=1 lb=0: 1991 shell pairs
la=1 lb=1: 575 shell pairs
la=2 lb=0: 532 shell pairs
la=2 lb=1: 295 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.26
MB left = 4085.74
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.675646133476 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.028e-03
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.007 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 111151
Total number of batches ... 1751
Average number of points per batch ... 63
Average number of grid points per atom ... 4275
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 13.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.7963316175465138 0.00e+00 2.21e-04 1.64e-03 7.85e-03 0.700 0.2
2 -389.7964796554866211 -1.48e-04 2.13e-04 1.59e-03 6.18e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.7965967912649035 -1.17e-04 1.71e-04 1.27e-03 4.56e-03 0.700 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -389.7966806402001225 -8.38e-05 4.25e-04 3.10e-03 3.27e-03 0.2
*** Restarting incremental Fock matrix formation ***
5 -389.7968772408461859 -1.97e-04 2.77e-05 1.43e-04 6.08e-05 0.2
6 -389.7968774644103291 -2.24e-07 7.98e-06 7.13e-05 9.13e-06 0.2
7 -389.7968774570347819 7.38e-09 4.58e-06 3.99e-05 1.12e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79687747382428 Eh -10606.91228 eV
Components:
Nuclear Repulsion : 498.67564613347571 Eh 13569.65420 eV
Electronic Energy : -888.47252360729999 Eh -24176.56648 eV
One Electron Energy: -1512.68362822958511 Eh -41162.21417 eV
Two Electron Energy: 624.21110462228512 Eh 16985.64769 eV
Virial components:
Potential Energy : -774.71413649630654 Eh -21081.04339 eV
Kinetic Energy : 384.91725902248231 Eh 10474.13111 eV
Virial Ratio : 2.01267705808706
DFT components:
N(Alpha) : 38.000095474449 electrons
N(Beta) : 38.000095474449 electrons
N(Total) : 76.000190948898 electrons
E(X) : -56.956528300103 Eh
E(C) : -2.469951720282 Eh
E(XC) : -59.426480020385 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.3755e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.9870e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.5771e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2715e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1171e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3689e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023822010
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.820699483875
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000377008 -0.000077027 -0.000017047
2 C : 0.000364615 -0.000157893 0.000104892
3 C : 0.000234693 0.000062389 0.000081339
4 C : -0.000128924 -0.000049758 0.000219223
5 C : -0.000243013 -0.000417383 -0.000048857
6 C : -0.000278059 -0.000572683 0.000071754
7 C : -0.000280450 0.000245722 0.000202328
8 C : -0.000336143 0.000325318 -0.000202736
9 C : -0.000191249 0.000458367 -0.000264644
10 C : 0.000372038 0.000165551 -0.000144550
11 H : 0.000074080 -0.000023160 -0.000004508
12 H : 0.000115148 -0.000033007 0.000070277
13 H : 0.000114611 -0.000056119 -0.000009644
14 H : 0.000068764 -0.000014781 -0.000035294
15 H : 0.000080058 0.000036158 0.000075402
16 H : -0.000036967 -0.000012389 0.000082162
17 H : -0.000067722 -0.000135596 -0.000066725
18 H : -0.000042603 -0.000094908 -0.000005156
19 H : -0.000063025 -0.000125458 0.000041146
20 H : -0.000103990 0.000054738 0.000059660
21 H : -0.000069557 0.000082994 0.000063859
22 H : -0.000096092 0.000078815 -0.000089531
23 H : -0.000017927 0.000064162 -0.000059219
24 H : -0.000033525 0.000114611 -0.000050050
25 H : 0.000064611 0.000029259 -0.000028510
26 H : 0.000123620 0.000052076 -0.000045570
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 ... 0.0015086076
RMS gradient ... 0.0001708162
MAX gradient ... 0.0005726829
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000358213 -0.000374972 0.000052932
2 C : 0.000302873 0.000043985 0.000761569
3 C : 0.000204677 -0.000286223 -0.000429935
4 C : -0.001211917 0.000652898 -0.000865980
5 C : 0.000099649 -0.000230197 0.000781184
6 C : 0.000068724 -0.000304781 -0.000413237
7 C : 0.000594352 -0.000086018 0.000240997
8 C : 0.000302703 0.000247514 0.000388352
9 C : -0.000328553 0.000097150 -0.000263721
10 C : 0.000718784 0.000532274 -0.000133895
11 H : -0.000027736 -0.000262241 -0.000011163
12 H : 0.000217336 -0.000059838 -0.000009516
13 H : -0.000214283 0.000025148 0.000044031
14 H : -0.000211985 0.000264308 0.000001197
15 H : 0.000292347 -0.000040310 0.000054127
16 H : -0.000035362 -0.000220166 0.000132642
17 H : -0.000260108 -0.000335192 -0.000177552
18 H : -0.000015993 -0.000046211 -0.000046476
19 H : 0.000044670 0.000117544 0.000123362
20 H : 0.000019998 -0.000053882 0.000137873
21 H : -0.000169299 0.000157201 -0.000179890
22 H : 0.000073513 -0.000304479 -0.000164979
23 H : -0.000057902 0.000169779 -0.000032482
24 H : 0.000151102 0.000055924 0.000098183
25 H : -0.000054683 0.000135685 0.000002125
26 H : -0.000144693 0.000105101 -0.000089748
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0003011491 -0.0000081548 -0.0000676684
Norm of the Cartesian gradient ... 0.0027603905
RMS gradient ... 0.0003125527
MAX gradient ... 0.0012119171
-------
TIMINGS
-------
Total SCF gradient time .... 1.123 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.056 sec ( 4.9%)
RI-J Coulomb gradient .... 0.247 sec ( 22.0%)
XC gradient .... 0.781 sec ( 69.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 112
Current Energy .... -389.820699484 Eh
Current gradient norm .... 0.002760390 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 .... 0.996577417
Lowest eigenvalues of augmented Hessian:
-0.000072182 0.007232599 0.012174249 0.013011085 0.013424176
Length of the computed step .... 0.082948590
The final length of the internal step .... 0.082948590
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0078379050
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0212194593 RMS(Int)= 1.0269982639
done
Storing new coordinates .... done
The predicted energy change is .... -0.000036339
Previously predicted energy change .... -0.000068940
Actually observed energy change .... -0.000095087
Ratio of predicted to observed change .... 1.379275475
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000950874 0.0000050000 NO
RMS gradient 0.0002207809 0.0001000000 NO
MAX gradient 0.0009043941 0.0003000000 NO
RMS step 0.0078379050 0.0020000000 NO
MAX step 0.0255435928 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0015 Max(Angles) 0.37
Max(Dihed) 1.46 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5041 0.000212 -0.0007 1.5034
2. B(C 2,C 1) 1.5274 0.000311 -0.0007 1.5266
3. B(C 3,C 2) 1.5435 0.000603 -0.0015 1.5419
4. B(C 4,C 3) 1.5087 0.000558 -0.0008 1.5079
5. B(C 5,C 4) 1.3445 0.000026 -0.0004 1.3441
6. B(C 6,C 3) 1.5557 -0.000178 -0.0001 1.5556
7. B(C 7,C 6) 1.5028 0.000030 -0.0002 1.5025
8. B(C 8,C 7) 1.3449 0.000315 -0.0004 1.3445
9. B(C 9,C 0) 1.3458 0.000904 -0.0011 1.3447
10. B(H 10,C 0) 1.1063 0.000162 -0.0004 1.1059
11. B(H 11,C 1) 1.1159 0.000012 -0.0001 1.1158
12. B(H 12,C 1) 1.1146 0.000017 0.0002 1.1147
13. B(H 13,C 2) 1.1123 0.000067 -0.0001 1.1121
14. B(H 14,C 2) 1.1124 0.000063 -0.0001 1.1123
15. B(H 15,C 3) 1.1138 0.000176 -0.0003 1.1135
16. B(H 16,C 4) 1.1070 0.000176 -0.0003 1.1066
17. B(H 17,C 5) 1.1014 0.000069 -0.0001 1.1013
18. B(H 18,C 5) 1.1038 0.000108 -0.0003 1.1035
19. B(H 19,C 6) 1.1129 0.000056 -0.0002 1.1127
20. B(H 20,C 6) 1.1112 -0.000040 0.0001 1.1113
21. B(H 21,C 7) 1.1062 0.000271 -0.0006 1.1056
22. B(H 22,C 8) 1.1014 0.000087 -0.0002 1.1012
23. B(H 23,C 8) 1.1038 0.000163 -0.0004 1.1034
24. B(H 24,C 9) 1.1009 -0.000032 0.0001 1.1010
25. B(H 25,C 9) 1.1020 0.000190 -0.0005 1.1015
26. A(C 1,C 0,C 9) 126.94 0.000305 -0.05 126.89
27. A(C 9,C 0,H 10) 118.29 0.000022 0.00 118.29
28. A(C 1,C 0,H 10) 114.77 -0.000327 0.04 114.81
29. A(C 0,C 1,C 2) 116.19 0.000162 -0.04 116.15
30. A(C 2,C 1,H 12) 109.52 -0.000338 0.07 109.60
31. A(C 0,C 1,H 12) 108.69 0.000162 -0.05 108.64
32. A(C 0,C 1,H 11) 108.33 -0.000265 0.15 108.48
33. A(C 2,C 1,H 11) 109.66 0.000260 -0.05 109.61
34. A(H 11,C 1,H 12) 103.71 0.000001 -0.09 103.62
35. A(H 13,C 2,H 14) 105.54 -0.000064 -0.01 105.54
36. A(C 1,C 2,C 3) 113.83 0.000090 -0.03 113.80
37. A(C 3,C 2,H 13) 108.99 -0.000214 -0.04 108.96
38. A(C 1,C 2,H 13) 110.12 0.000314 -0.09 110.04
39. A(C 1,C 2,H 14) 109.48 -0.000373 0.09 109.57
40. A(C 3,C 2,H 14) 108.53 0.000235 0.08 108.61
41. A(C 2,C 3,C 4) 111.68 0.000069 -0.19 111.50
42. A(C 4,C 3,C 6) 112.16 0.000414 -0.18 111.98
43. A(C 6,C 3,H 15) 106.41 0.000042 -0.03 106.38
44. A(C 4,C 3,H 15) 107.22 -0.000386 0.23 107.44
45. A(C 2,C 3,H 15) 108.01 -0.000039 0.14 108.15
46. A(C 2,C 3,C 6) 111.05 -0.000129 0.04 111.09
47. A(C 5,C 4,H 16) 118.49 -0.000529 0.29 118.78
48. A(C 3,C 4,H 16) 116.12 0.000324 -0.37 115.75
49. A(C 3,C 4,C 5) 125.38 0.000205 0.08 125.47
50. A(H 17,C 5,H 18) 117.04 0.000105 -0.13 116.91
51. A(C 4,C 5,H 18) 121.20 -0.000172 0.18 121.38
52. A(C 4,C 5,H 17) 121.76 0.000068 -0.05 121.71
53. A(C 7,C 6,H 19) 109.16 0.000068 0.03 109.19
54. A(C 3,C 6,H 19) 107.59 -0.000356 0.03 107.63
55. A(C 3,C 6,C 7) 115.08 0.000370 -0.11 114.97
56. A(H 19,C 6,H 20) 106.87 -0.000035 0.06 106.93
57. A(C 7,C 6,H 20) 109.27 -0.000361 0.09 109.36
58. A(C 3,C 6,H 20) 108.55 0.000291 -0.09 108.46
59. A(C 8,C 7,H 21) 118.51 0.000038 -0.05 118.47
60. A(C 6,C 7,H 21) 116.30 -0.000154 0.03 116.32
61. A(C 6,C 7,C 8) 125.19 0.000116 0.02 125.21
62. A(H 22,C 8,H 23) 116.96 -0.000062 0.04 117.00
63. A(C 7,C 8,H 23) 121.22 -0.000148 0.08 121.30
64. A(C 7,C 8,H 22) 121.83 0.000210 -0.12 121.70
65. A(H 24,C 9,H 25) 116.63 -0.000085 0.01 116.64
66. A(C 0,C 9,H 25) 122.20 -0.000115 0.15 122.35
67. A(C 0,C 9,H 24) 121.17 0.000199 -0.16 121.00
68. D(H 11,C 1,C 0,H 10) 56.59 -0.000030 -0.89 55.70
69. D(H 11,C 1,C 0,C 9) -123.34 0.000022 -1.03 -124.37
70. D(C 2,C 1,C 0,C 9) 0.57 0.000271 -1.00 -0.43
71. D(C 2,C 1,C 0,H 10) -179.49 0.000219 -0.87 -180.36
72. D(H 12,C 1,C 0,C 9) 124.59 0.000073 -0.98 123.62
73. D(C 3,C 2,C 1,H 11) -56.85 0.000010 0.20 -56.65
74. D(C 3,C 2,C 1,C 0) 179.92 0.000030 0.06 179.99
75. D(H 13,C 2,C 1,H 11) -179.59 -0.000014 0.33 -179.26
76. D(H 13,C 2,C 1,C 0) 57.19 0.000006 0.20 57.38
77. D(H 13,C 2,C 1,H 12) -66.40 -0.000055 0.24 -66.17
78. D(C 3,C 2,C 1,H 12) 56.33 -0.000031 0.10 56.43
79. D(C 4,C 3,C 2,H 14) 175.74 0.000317 -0.60 175.15
80. D(C 4,C 3,C 2,C 1) -62.08 0.000071 -0.45 -62.53
81. D(C 6,C 3,C 2,C 1) 171.90 -0.000429 -0.11 171.79
82. D(C 4,C 3,C 2,H 13) 61.27 0.000380 -0.61 60.66
83. D(C 6,C 3,C 2,H 14) 49.72 -0.000183 -0.26 49.46
84. D(C 6,C 3,C 2,H 13) -64.75 -0.000120 -0.27 -65.02
85. D(H 16,C 4,C 3,C 6) 67.00 -0.000028 0.94 67.94
86. D(H 16,C 4,C 3,C 2) -58.41 -0.000232 1.16 -57.25
87. D(C 5,C 4,C 3,H 15) 2.93 -0.000029 0.97 3.91
88. D(C 5,C 4,C 3,C 6) -113.53 -0.000071 0.98 -112.55
89. D(C 5,C 4,C 3,C 2) 121.06 -0.000275 1.20 122.26
90. D(H 18,C 5,C 4,H 16) 179.44 -0.000015 0.01 179.45
91. D(H 18,C 5,C 4,C 3) -0.02 0.000025 -0.02 -0.04
92. D(H 17,C 5,C 4,H 16) -0.64 -0.000015 0.01 -0.63
93. D(H 17,C 5,C 4,C 3) 179.90 0.000025 -0.02 179.89
94. D(H 19,C 6,C 3,C 2) -175.41 0.000134 0.20 -175.21
95. D(C 7,C 6,C 3,H 15) 179.98 -0.000023 0.39 180.37
96. D(C 7,C 6,C 3,C 4) -63.08 -0.000241 0.54 -62.54
97. D(H 19,C 6,C 3,C 4) 58.84 -0.000174 0.52 59.36
98. D(C 7,C 6,C 3,C 2) 62.68 0.000067 0.21 62.89
99. D(H 19,C 6,C 3,H 15) -58.11 0.000043 0.37 -57.74
100. D(H 21,C 7,C 6,H 19) -58.47 -0.000073 1.28 -57.19
101. D(H 21,C 7,C 6,C 3) 62.59 -0.000231 1.26 63.86
102. D(C 8,C 7,C 6,H 20) 4.65 0.000045 1.32 5.97
103. D(C 8,C 7,C 6,H 19) 121.20 -0.000161 1.46 122.66
104. D(C 8,C 7,C 6,C 3) -117.74 -0.000319 1.45 -116.29
105. D(H 23,C 8,C 7,H 21) 179.91 0.000037 -0.12 179.79
106. D(H 23,C 8,C 7,C 6) 0.25 0.000127 -0.31 -0.06
107. D(H 22,C 8,C 7,H 21) 0.30 0.000040 -0.12 0.18
108. D(H 22,C 8,C 7,C 6) -179.36 0.000131 -0.31 -179.67
109. D(H 25,C 9,C 0,H 10) 179.82 -0.000028 0.04 179.86
110. D(H 25,C 9,C 0,C 1) -0.25 -0.000082 0.17 -0.07
111. D(H 24,C 9,C 0,H 10) 0.02 -0.000016 0.03 0.05
112. D(H 24,C 9,C 0,C 1) 179.95 -0.000070 0.17 180.12
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.648 %)
Internal coordinates : 0.000 s ( 0.741 %)
B/P matrices and projection : 0.001 s (39.673 %)
Hessian update/contruction : 0.000 s ( 9.262 %)
Making the step : 0.001 s (31.862 %)
Converting the step to Cartesian: 0.000 s ( 3.118 %)
Storing new data : 0.000 s ( 0.864 %)
Checking convergence : 0.000 s ( 1.142 %)
Final printing : 0.000 s (12.689 %)
Total time : 0.003 s
Time for energy+gradient : 5.794 s
Time for complete geometry iter : 6.435 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.097182 -0.535495 -0.008675
C 1.714959 -0.899320 0.457493
C 0.625660 0.141257 0.209993
C -0.769121 -0.287354 0.708466
C -1.261164 -1.515769 -0.014401
C -1.613928 -2.674542 0.568088
C -1.782950 0.888722 0.614737
C -2.046305 1.389629 -0.777156
C -1.753234 2.622727 -1.225731
C 3.468467 0.601009 -0.624183
H 3.869838 -1.302077 0.187208
H 1.760993 -1.141662 1.545698
H 1.422750 -1.865971 -0.014590
H 0.564522 0.378237 -0.874866
H 0.902642 1.096303 0.708374
H -0.687190 -0.546014 1.788450
H -1.320433 -1.433695 -1.116388
H -1.967814 -3.534679 -0.021668
H -1.562894 -2.806509 1.662469
H -2.739885 0.545510 1.067123
H -1.409807 1.725917 1.243092
H -2.521501 0.674596 -1.473766
H -1.977091 2.931041 -2.258944
H -1.281835 3.374335 -0.569728
H 4.513994 0.766403 -0.927120
H 2.754147 1.407401 -0.853972
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.852825 -1.011939 -0.016394
1 C 6.0000 0 12.011 3.240804 -1.699468 0.864536
2 C 6.0000 0 12.011 1.182326 0.266937 0.396829
3 C 6.0000 0 12.011 -1.453427 -0.543021 1.338806
4 C 6.0000 0 12.011 -2.383254 -2.864389 -0.027213
5 C 6.0000 0 12.011 -3.049882 -5.054151 1.073531
6 C 6.0000 0 12.011 -3.369287 1.679441 1.161685
7 C 6.0000 0 12.011 -3.866957 2.626018 -1.468613
8 C 6.0000 0 12.011 -3.313133 4.956236 -2.316295
9 C 6.0000 0 12.011 6.554452 1.135742 -1.179535
10 H 1.0000 0 1.008 7.312934 -2.460569 0.353772
11 H 1.0000 0 1.008 3.327795 -2.157429 2.920945
12 H 1.0000 0 1.008 2.688607 -3.526173 -0.027571
13 H 1.0000 0 1.008 1.066792 0.714764 -1.653258
14 H 1.0000 0 1.008 1.705746 2.071712 1.338634
15 H 1.0000 0 1.008 -1.298601 -1.031818 3.379680
16 H 1.0000 0 1.008 -2.495256 -2.709292 -2.109668
17 H 1.0000 0 1.008 -3.718630 -6.679575 -0.040947
18 H 1.0000 0 1.008 -2.953441 -5.303532 3.141611
19 H 1.0000 0 1.008 -5.177632 1.030864 2.016570
20 H 1.0000 0 1.008 -2.664148 3.261510 2.349103
21 H 1.0000 0 1.008 -4.764947 1.274802 -2.785015
22 H 1.0000 0 1.008 -3.736161 5.538864 -4.268786
23 H 1.0000 0 1.008 -2.422317 6.376569 -1.076629
24 H 1.0000 0 1.008 8.530212 1.448291 -1.752003
25 H 1.0000 0 1.008 5.204584 2.659603 -1.613772
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503402607564 0.00000000 0.00000000
C 2 1 0 1.526640119378 116.15454549 0.00000000
C 3 2 1 1.541945415964 113.80039422 179.98510762
C 4 3 2 1.507861592215 111.50916011 297.47255586
C 5 4 3 1.344056703554 125.46822170 122.25748415
C 4 3 2 1.555567477048 111.09436929 171.78847471
C 7 4 3 1.502541510046 114.96687380 62.88449357
C 8 7 4 1.344485190931 125.21306767 243.70962964
C 1 2 3 1.344746566916 126.89111895 359.56963203
H 1 2 3 1.105900468966 114.81440990 179.63745082
H 2 1 3 1.115813389952 108.48356718 236.05781558
H 2 1 3 1.114747512798 108.63506103 124.04833955
H 3 2 1 1.112122644694 110.03625348 57.38505250
H 3 2 1 1.112301667181 109.56805303 301.78012502
H 4 3 2 1.113545264797 108.15242034 55.39267795
H 5 4 3 1.106628013465 115.74992901 302.75453859
H 6 5 4 1.101310169972 121.70907814 179.88536643
H 6 5 4 1.103489489034 121.38388951 359.96308538
H 7 4 3 1.112731766297 107.62579477 184.78066120
H 7 4 3 1.111287790111 108.46109931 300.13674733
H 8 7 4 1.105598364949 116.32132266 63.85652846
H 9 8 7 1.101226284310 121.70199866 180.32977207
H 9 8 7 1.103391142992 121.29958376 359.94247360
H 10 1 2 1.101023719738 121.00248782 180.11591179
H 10 1 2 1.101509683440 122.35395105 359.92618871
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.841019197319 0.00000000 0.00000000
C 2 1 0 2.884931730682 116.15454549 0.00000000
C 3 2 1 2.913854549628 113.80039422 179.98510762
C 4 3 2 2.849445457144 111.50916011 297.47255586
C 5 4 3 2.539899078178 125.46822170 122.25748415
C 4 3 2 2.939596514456 111.09436929 171.78847471
C 7 4 3 2.839391958836 114.96687380 62.88449357
C 8 7 4 2.540708801972 125.21306767 243.70962964
C 1 2 3 2.541202731003 126.89111895 359.56963203
H 1 2 3 2.089849017720 114.81440990 179.63745082
H 2 1 3 2.108581723572 108.48356718 236.05781558
H 2 1 3 2.106567507657 108.63506103 124.04833955
H 3 2 1 2.101607225804 110.03625348 57.38505250
H 3 2 1 2.101945529276 109.56805303 301.78012502
H 4 3 2 2.104295588192 108.15242034 55.39267795
H 5 4 3 2.091223877574 115.74992901 302.75453859
H 6 5 4 2.081174609749 121.70907814 179.88536643
H 6 5 4 2.085292925936 121.38388951 359.96308538
H 7 4 3 2.102758298817 107.62579477 184.78066120
H 7 4 3 2.100029579281 108.46109931 300.13674733
H 8 7 4 2.089278123865 116.32132266 63.85652846
H 9 8 7 2.081016088822 121.70199866 180.32977207
H 9 8 7 2.085107078848 121.29958376 359.94247360
H 10 1 2 2.080633297255 121.00248782 180.11591179
H 10 1 2 2.081551635565 122.35395105 359.92618871
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 26
Number of basis functions ... 220
Number of shells ... 108
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 666
# of shells in Aux-J ... 230
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 108
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5886
Shell pairs after pre-screening ... 5215
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12811
la=0 lb=0: 1780 shell pairs
la=1 lb=0: 1990 shell pairs
la=1 lb=1: 576 shell pairs
la=2 lb=0: 532 shell pairs
la=2 lb=1: 293 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.26
MB left = 4085.74
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.113737829302 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.023e-03
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 111161
Total number of batches ... 1751
Average number of points per batch ... 63
Average number of grid points per atom ... 4275
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.7963100706464843 0.00e+00 2.28e-04 1.85e-03 7.93e-03 0.700 0.2
2 -389.7964658540415144 -1.56e-04 2.21e-04 1.80e-03 6.27e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.7965896792389344 -1.24e-04 1.77e-04 1.41e-03 4.63e-03 0.700 0.2
4 -389.7966784217356349 -8.87e-05 4.43e-04 3.49e-03 3.33e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.7968864703995564 -2.08e-04 1.62e-05 8.87e-05 1.14e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -389.7968866708296787 -2.00e-07 1.31e-05 7.21e-05 3.46e-05 0.2
7 -389.7968867162817901 -4.55e-08 4.48e-06 4.35e-05 5.66e-06 0.2
8 -389.7968867159185606 3.63e-10 2.76e-06 2.98e-05 1.17e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79688672243498 Eh -10606.91253 eV
Components:
Nuclear Repulsion : 499.11373782930224 Eh 13581.57528 eV
Electronic Energy : -888.91062455173721 Eh -24188.48781 eV
One Electron Energy: -1513.55728332504395 Eh -41185.98753 eV
Two Electron Energy: 624.64665877330674 Eh 16997.49972 eV
Virial components:
Potential Energy : -774.73029387587553 Eh -21081.48306 eV
Kinetic Energy : 384.93340715344056 Eh 10474.57053 eV
Virial Ratio : 2.01263459985185
DFT components:
N(Alpha) : 38.000097254957 electrons
N(Beta) : 38.000097254957 electrons
N(Total) : 76.000194509914 electrons
E(X) : -56.960408159843 Eh
E(C) : -2.470282228837 Eh
E(XC) : -59.430690388680 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.6323e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.9757e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.7636e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1369e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1704e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3792e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023859701
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.820746423127
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000378023 -0.000076138 -0.000016171
2 C : 0.000364717 -0.000158918 0.000106758
3 C : 0.000235283 0.000060475 0.000083239
4 C : -0.000128234 -0.000051113 0.000221240
5 C : -0.000241188 -0.000417792 -0.000050442
6 C : -0.000278787 -0.000574570 0.000068574
7 C : -0.000280935 0.000246059 0.000204725
8 C : -0.000338578 0.000325870 -0.000201216
9 C : -0.000192335 0.000462104 -0.000268667
10 C : 0.000372095 0.000165273 -0.000147329
11 H : 0.000074173 -0.000022776 -0.000004128
12 H : 0.000114775 -0.000033293 0.000070728
13 H : 0.000114952 -0.000056387 -0.000008849
14 H : 0.000068985 -0.000015397 -0.000034308
15 H : 0.000080539 0.000036060 0.000076340
16 H : -0.000036467 -0.000012659 0.000082789
17 H : -0.000067177 -0.000135567 -0.000067199
18 H : -0.000042781 -0.000095153 -0.000005755
19 H : -0.000062671 -0.000125297 0.000040159
20 H : -0.000104169 0.000055131 0.000060523
21 H : -0.000069852 0.000083123 0.000064607
22 H : -0.000096777 0.000078945 -0.000088696
23 H : -0.000018222 0.000064607 -0.000060227
24 H : -0.000034173 0.000116408 -0.000051207
25 H : 0.000064611 0.000029198 -0.000028880
26 H : 0.000124196 0.000051807 -0.000046605
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 ... 0.0015137275
RMS gradient ... 0.0001713959
MAX gradient ... 0.0005745698
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000062952 0.000337063 -0.000348153
2 C : 0.000344016 0.000360942 0.000293894
3 C : 0.000054586 -0.000512414 -0.000140341
4 C : -0.000678246 0.000590190 -0.000833221
5 C : -0.000122066 -0.000406696 0.000456375
6 C : 0.000281746 0.000273670 -0.000057453
7 C : 0.000622985 -0.000357510 0.000117087
8 C : 0.000203033 0.000198412 0.000039424
9 C : -0.000199591 -0.000068607 0.000029324
10 C : -0.000349386 -0.000148850 0.000318305
11 H : -0.000171079 -0.000059157 0.000000669
12 H : -0.000007643 -0.000118345 -0.000052852
13 H : -0.000084419 -0.000045681 0.000100575
14 H : -0.000115498 0.000110642 0.000055448
15 H : 0.000126636 -0.000011550 -0.000044441
16 H : -0.000102155 -0.000067552 0.000017518
17 H : -0.000019206 0.000180206 0.000027038
18 H : 0.000049536 0.000022970 0.000047016
19 H : -0.000098114 -0.000131542 -0.000044477
20 H : -0.000006879 -0.000052513 0.000084308
21 H : -0.000078601 0.000086477 -0.000074948
22 H : 0.000148879 0.000020371 0.000031743
23 H : -0.000006721 -0.000040133 0.000064490
24 H : -0.000012245 -0.000068923 -0.000049380
25 H : 0.000032362 -0.000045406 0.000032037
26 H : 0.000125120 -0.000046064 -0.000069986
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0003001715 0.0000124947 -0.0000791355
Norm of the Cartesian gradient ... 0.0020253349
RMS gradient ... 0.0002293240
MAX gradient ... 0.0008332207
-------
TIMINGS
-------
Total SCF gradient time .... 1.082 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.054 sec ( 5.0%)
RI-J Coulomb gradient .... 0.224 sec ( 20.7%)
XC gradient .... 0.762 sec ( 70.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 112
Current Energy .... -389.820746423 Eh
Current gradient norm .... 0.002025335 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 .... 0.998354263
Lowest eigenvalues of augmented Hessian:
-0.000024817 0.004953893 0.012181664 0.012812261 0.013371573
Length of the computed step .... 0.057442293
The final length of the internal step .... 0.057442293
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0054277865
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0145507111 RMS(Int)= 0.5936656198
done
Storing new coordinates .... done
The predicted energy change is .... -0.000012449
Previously predicted energy change .... -0.000036339
Actually observed energy change .... -0.000046939
Ratio of predicted to observed change .... 1.291689103
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000469393 0.0000050000 NO
RMS gradient 0.0001302968 0.0001000000 NO
MAX gradient 0.0006634668 0.0003000000 NO
RMS step 0.0054277865 0.0020000000 NO
MAX step 0.0192983695 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0010 Max(Angles) 0.16
Max(Dihed) 1.11 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) 1.5034 -0.000245 0.0000 1.5034
2. B(C 2,C 1) 1.5266 -0.000153 -0.0001 1.5266
3. B(C 3,C 2) 1.5419 -0.000079 -0.0005 1.5415
4. B(C 4,C 3) 1.5079 -0.000174 -0.0001 1.5077
5. B(C 5,C 4) 1.3441 -0.000230 0.0000 1.3441
6. B(C 6,C 3) 1.5556 -0.000663 0.0010 1.5566
7. B(C 7,C 6) 1.5025 -0.000128 0.0001 1.5026
8. B(C 8,C 7) 1.3445 -0.000225 0.0000 1.3445
9. B(C 9,C 0) 1.3447 -0.000382 -0.0001 1.3446
10. B(H 10,C 0) 1.1059 -0.000079 -0.0001 1.1058
11. B(H 11,C 1) 1.1158 -0.000027 0.0000 1.1158
12. B(H 12,C 1) 1.1147 0.000020 0.0000 1.1148
13. B(H 13,C 2) 1.1121 -0.000025 -0.0000 1.1121
14. B(H 14,C 2) 1.1123 0.000002 -0.0001 1.1122
15. B(H 15,C 3) 1.1135 0.000025 -0.0002 1.1134
16. B(H 16,C 4) 1.1066 -0.000010 -0.0001 1.1065
17. B(H 17,C 5) 1.1013 -0.000056 0.0000 1.1013
18. B(H 18,C 5) 1.1035 -0.000037 -0.0001 1.1034
19. B(H 19,C 6) 1.1127 0.000057 -0.0002 1.1126
20. B(H 20,C 6) 1.1113 -0.000004 0.0000 1.1113
21. B(H 21,C 7) 1.1056 -0.000099 -0.0001 1.1055
22. B(H 22,C 8) 1.1012 -0.000073 0.0000 1.1012
23. B(H 23,C 8) 1.1034 -0.000078 -0.0001 1.1033
24. B(H 24,C 9) 1.1010 0.000015 0.0000 1.1011
25. B(H 25,C 9) 1.1015 -0.000099 -0.0001 1.1015
26. A(C 1,C 0,C 9) 126.89 0.000125 -0.04 126.85
27. A(C 9,C 0,H 10) 118.29 0.000096 -0.02 118.28
28. A(C 1,C 0,H 10) 114.81 -0.000221 0.06 114.88
29. A(C 0,C 1,C 2) 116.15 -0.000076 -0.01 116.14
30. A(C 2,C 1,H 12) 109.59 -0.000069 0.05 109.65
31. A(C 0,C 1,H 12) 108.64 0.000102 -0.04 108.60
32. A(C 0,C 1,H 11) 108.48 0.000015 0.04 108.52
33. A(C 2,C 1,H 11) 109.61 0.000120 -0.06 109.55
34. A(H 11,C 1,H 12) 103.62 -0.000095 0.02 103.64
35. A(H 13,C 2,H 14) 105.53 -0.000063 0.02 105.56
36. A(C 1,C 2,C 3) 113.80 0.000039 -0.03 113.77
37. A(C 3,C 2,H 13) 108.96 -0.000120 0.01 108.96
38. A(C 1,C 2,H 13) 110.04 0.000173 -0.10 109.94
39. A(C 1,C 2,H 14) 109.57 -0.000180 0.09 109.66
40. A(C 3,C 2,H 14) 108.61 0.000144 0.01 108.62
41. A(C 2,C 3,C 4) 111.51 -0.000168 -0.03 111.47
42. A(C 4,C 3,C 6) 111.99 0.000222 -0.16 111.83
43. A(C 6,C 3,H 15) 106.38 -0.000039 0.02 106.40
44. A(C 4,C 3,H 15) 107.44 -0.000144 0.16 107.60
45. A(C 2,C 3,H 15) 108.15 0.000046 0.07 108.22
46. A(C 2,C 3,C 6) 111.09 0.000076 -0.04 111.05
47. A(C 5,C 4,H 16) 118.78 0.000056 0.09 118.87
48. A(C 3,C 4,H 16) 115.75 -0.000291 -0.07 115.68
49. A(C 3,C 4,C 5) 125.47 0.000235 -0.02 125.45
50. A(H 17,C 5,H 18) 116.91 -0.000126 -0.02 116.89
51. A(C 4,C 5,H 18) 121.38 0.000215 0.02 121.40
52. A(C 4,C 5,H 17) 121.71 -0.000090 -0.00 121.71
53. A(C 7,C 6,H 19) 109.19 0.000102 -0.01 109.19
54. A(C 3,C 6,H 19) 107.63 -0.000171 0.07 107.70
55. A(C 3,C 6,C 7) 114.97 0.000012 -0.05 114.92
56. A(H 19,C 6,H 20) 106.93 -0.000021 0.03 106.96
57. A(C 7,C 6,H 20) 109.36 -0.000129 0.05 109.41
58. A(C 3,C 6,H 20) 108.46 0.000205 -0.10 108.36
59. A(C 8,C 7,H 21) 118.47 -0.000064 -0.01 118.46
60. A(C 6,C 7,H 21) 116.32 -0.000076 0.02 116.35
61. A(C 6,C 7,C 8) 125.21 0.000140 -0.02 125.20
62. A(H 22,C 8,H 23) 117.00 0.000024 0.01 117.01
63. A(C 7,C 8,H 23) 121.30 0.000000 0.03 121.33
64. A(C 7,C 8,H 22) 121.70 -0.000024 -0.04 121.66
65. A(H 24,C 9,H 25) 116.64 -0.000026 0.01 116.65
66. A(C 0,C 9,H 25) 122.35 0.000174 0.02 122.37
67. A(C 0,C 9,H 24) 121.00 -0.000149 -0.03 120.97
68. D(H 11,C 1,C 0,H 10) 55.70 -0.000024 -0.49 55.20
69. D(H 11,C 1,C 0,C 9) -124.37 0.000001 -0.60 -124.97
70. D(C 2,C 1,C 0,C 9) -0.43 0.000118 -0.65 -1.08
71. D(C 2,C 1,C 0,H 10) 179.64 0.000093 -0.55 179.09
72. D(H 12,C 1,C 0,C 9) 123.62 0.000054 -0.62 123.00
73. D(C 3,C 2,C 1,H 11) -56.66 0.000048 0.03 -56.62
74. D(C 3,C 2,C 1,C 0) 179.99 -0.000014 0.04 180.02
75. D(H 13,C 2,C 1,H 11) -179.26 0.000046 0.12 -179.14
76. D(H 13,C 2,C 1,C 0) 57.39 -0.000016 0.12 57.51
77. D(H 13,C 2,C 1,H 12) -66.17 -0.000039 0.14 -66.03
78. D(C 3,C 2,C 1,H 12) 56.43 -0.000037 0.05 56.49
79. D(C 4,C 3,C 2,H 14) 175.15 0.000096 -0.14 175.00
80. D(C 4,C 3,C 2,C 1) -62.53 -0.000004 -0.04 -62.57
81. D(C 6,C 3,C 2,C 1) 171.79 -0.000226 0.22 172.01
82. D(C 4,C 3,C 2,H 13) 60.66 0.000158 -0.18 60.48
83. D(C 6,C 3,C 2,H 14) 49.46 -0.000126 0.12 49.58
84. D(C 6,C 3,C 2,H 13) -65.02 -0.000064 0.08 -64.94
85. D(H 16,C 4,C 3,C 6) 67.94 0.000005 0.60 68.54
86. D(H 16,C 4,C 3,C 2) -57.25 -0.000136 0.80 -56.45
87. D(C 5,C 4,C 3,H 15) 3.91 -0.000058 0.76 4.67
88. D(C 5,C 4,C 3,C 6) -112.55 -0.000046 0.73 -111.83
89. D(C 5,C 4,C 3,C 2) 122.26 -0.000186 0.93 123.18
90. D(H 18,C 5,C 4,H 16) 179.45 0.000012 -0.01 179.44
91. D(H 18,C 5,C 4,C 3) -0.04 0.000065 -0.13 -0.17
92. D(H 17,C 5,C 4,H 16) -0.63 0.000006 0.00 -0.62
93. D(H 17,C 5,C 4,C 3) 179.89 0.000059 -0.12 179.76
94. D(H 19,C 6,C 3,C 2) -175.22 -0.000038 0.19 -175.03
95. D(C 7,C 6,C 3,H 15) -179.64 0.000023 0.25 -179.38
96. D(C 7,C 6,C 3,C 4) -62.53 -0.000055 0.37 -62.17
97. D(H 19,C 6,C 3,C 4) 59.36 -0.000043 0.38 59.74
98. D(C 7,C 6,C 3,C 2) 62.88 -0.000050 0.18 63.06
99. D(H 19,C 6,C 3,H 15) -57.74 0.000034 0.26 -57.47
100. D(H 21,C 7,C 6,H 19) -57.19 -0.000039 0.96 -56.23
101. D(H 21,C 7,C 6,C 3) 63.86 -0.000176 1.01 64.87
102. D(C 8,C 7,C 6,H 20) 5.97 -0.000026 0.99 6.96
103. D(C 8,C 7,C 6,H 19) 122.66 -0.000065 1.05 123.72
104. D(C 8,C 7,C 6,C 3) -116.29 -0.000202 1.11 -115.18
105. D(H 23,C 8,C 7,H 21) 179.79 0.000007 -0.06 179.73
106. D(H 23,C 8,C 7,C 6) -0.06 0.000034 -0.16 -0.21
107. D(H 22,C 8,C 7,H 21) 0.18 -0.000001 -0.05 0.13
108. D(H 22,C 8,C 7,C 6) -179.67 0.000026 -0.15 -179.82
109. D(H 25,C 9,C 0,H 10) 179.86 -0.000035 0.05 179.91
110. D(H 25,C 9,C 0,C 1) -0.07 -0.000061 0.16 0.09
111. D(H 24,C 9,C 0,H 10) 0.05 -0.000004 0.01 0.05
112. D(H 24,C 9,C 0,C 1) -179.88 -0.000029 0.11 -179.77
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.874 %)
Internal coordinates : 0.000 s ( 0.874 %)
B/P matrices and projection : 0.002 s (41.250 %)
Hessian update/contruction : 0.000 s (11.835 %)
Making the step : 0.001 s (25.258 %)
Converting the step to Cartesian: 0.000 s ( 6.301 %)
Storing new data : 0.000 s ( 1.218 %)
Checking convergence : 0.000 s ( 1.191 %)
Final printing : 0.000 s (11.173 %)
Total time : 0.004 s
Time for energy+gradient : 6.286 s
Time for complete geometry iter : 6.915 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.098110 -0.528979 -0.008277
C 1.716600 -0.896890 0.456942
C 0.626113 0.143701 0.215203
C -0.767040 -0.288968 0.713219
C -1.257971 -1.514072 -0.015748
C -1.624885 -2.670609 0.562510
C -1.783814 0.885951 0.620403
C -2.050353 1.383949 -0.772016
C -1.740877 2.609931 -1.229039
C 3.464312 0.606144 -0.629058
H 3.874429 -1.290809 0.191301
H 1.762679 -1.143779 1.544127
H 1.426164 -1.861864 -0.019656
H 0.564006 0.383161 -0.869034
H 0.901737 1.097755 0.716096
H -0.685460 -0.549623 1.792560
H -1.305032 -1.429391 -1.117997
H -1.978959 -3.527889 -0.031327
H -1.585774 -2.803908 1.657163
H -2.739471 0.542918 1.075200
H -1.408887 1.723777 1.246920
H -2.541188 0.672992 -1.461758
H -1.966139 2.915371 -2.262814
H -1.254418 3.358128 -0.580270
H 4.509299 0.774341 -0.932414
H 2.746818 1.408658 -0.862237
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.854579 -0.999625 -0.015642
1 C 6.0000 0 12.011 3.243904 -1.694876 0.863496
2 C 6.0000 0 12.011 1.183183 0.271555 0.406675
3 C 6.0000 0 12.011 -1.449495 -0.546070 1.347789
4 C 6.0000 0 12.011 -2.377221 -2.861181 -0.029760
5 C 6.0000 0 12.011 -3.070587 -5.046719 1.062990
6 C 6.0000 0 12.011 -3.370920 1.674205 1.172392
7 C 6.0000 0 12.011 -3.874605 2.615285 -1.458898
8 C 6.0000 0 12.011 -3.289780 4.932055 -2.322548
9 C 6.0000 0 12.011 6.546601 1.145445 -1.188747
10 H 1.0000 0 1.008 7.321610 -2.439275 0.361506
11 H 1.0000 0 1.008 3.330981 -2.161429 2.917977
12 H 1.0000 0 1.008 2.695060 -3.518414 -0.037144
13 H 1.0000 0 1.008 1.065817 0.724070 -1.642236
14 H 1.0000 0 1.008 1.704036 2.074457 1.353225
15 H 1.0000 0 1.008 -1.295331 -1.038637 3.387447
16 H 1.0000 0 1.008 -2.466153 -2.701157 -2.112708
17 H 1.0000 0 1.008 -3.739690 -6.666744 -0.059199
18 H 1.0000 0 1.008 -2.996678 -5.298619 3.131584
19 H 1.0000 0 1.008 -5.176851 1.025966 2.031834
20 H 1.0000 0 1.008 -2.662410 3.257467 2.356338
21 H 1.0000 0 1.008 -4.802150 1.271771 -2.762322
22 H 1.0000 0 1.008 -3.715465 5.509254 -4.276099
23 H 1.0000 0 1.008 -2.370506 6.345942 -1.096551
24 H 1.0000 0 1.008 8.521341 1.463293 -1.762008
25 H 1.0000 0 1.008 5.190734 2.661978 -1.629392
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503448373403 0.00000000 0.00000000
C 2 1 0 1.526573837954 116.14160395 0.00000000
C 3 2 1 1.541459391763 113.77313962 180.02414687
C 4 3 2 1.507742441774 111.47815311 297.43106332
C 5 4 3 1.344092617162 125.45330013 123.18111086
C 4 3 2 1.556560194331 111.05344343 172.00984129
C 7 4 3 1.502622764791 114.91583163 63.06182455
C 8 7 4 1.344499002012 125.19535973 244.81559613
C 1 2 3 1.344609925181 126.84880654 358.91919356
H 1 2 3 1.105842598256 114.87550070 179.08959276
H 2 1 3 1.115817299479 108.52350146 236.11345518
H 2 1 3 1.114753141572 108.59905578 124.08121264
H 3 2 1 1.112100950733 109.94114131 57.50776392
H 3 2 1 1.112241700536 109.65593726 301.87817143
H 4 3 2 1.113360623202 108.22191842 55.56844000
H 5 4 3 1.106498083228 115.67653463 303.55224964
H 6 5 4 1.101335683627 121.70663341 179.76113943
H 6 5 4 1.103432852578 121.40407566 359.82654578
H 7 4 3 1.112561408260 107.69737333 184.97077946
H 7 4 3 1.111326800174 108.36460233 300.35211933
H 8 7 4 1.105496863068 116.34524042 64.86889002
H 9 8 7 1.101238915384 121.66315275 180.18393225
H 9 8 7 1.103332617679 121.32938162 359.78517635
H 10 1 2 1.101051132018 120.97353148 180.22817735
H 10 1 2 1.101453463969 122.37179978 0.08569202
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.841105682221 0.00000000 0.00000000
C 2 1 0 2.884806476941 116.14160395 0.00000000
C 3 2 1 2.912936096992 113.77313962 180.02414687
C 4 3 2 2.849220295442 111.47815311 297.43106332
C 5 4 3 2.539966945063 125.45330013 123.18111086
C 4 3 2 2.941472478249 111.05344343 172.00984129
C 7 4 3 2.839545508050 114.91583163 63.06182455
C 8 7 4 2.540734901133 125.19535973 244.81559613
C 1 2 3 2.540944515545 126.84880654 358.91919356
H 1 2 3 2.089739657928 114.87550070 179.08959276
H 2 1 3 2.108589111507 108.52350146 236.11345518
H 2 1 3 2.106578144500 108.59905578 124.08121264
H 3 2 1 2.101566230160 109.94114131 57.50776392
H 3 2 1 2.101832208739 109.65593726 301.87817143
H 4 3 2 2.103946666145 108.22191842 55.56844000
H 5 4 3 2.090978345009 115.67653463 303.55224964
H 6 5 4 2.081222823570 121.70663341 179.76113943
H 6 5 4 2.085185898544 121.40407566 359.82654578
H 7 4 3 2.102436368781 107.69737333 184.97077946
H 7 4 3 2.100103297615 108.36460233 300.35211933
H 8 7 4 2.089086313107 116.34524042 64.86889002
H 9 8 7 2.081039958092 121.66315275 180.18393225
H 9 8 7 2.084996482035 121.32938162 359.78517635
H 10 1 2 2.080685098958 120.97353148 180.22817735
H 10 1 2 2.081445396161 122.37179978 0.08569202
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 26
Number of basis functions ... 220
Number of shells ... 108
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 666
# of shells in Aux-J ... 230
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 108
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5886
Shell pairs after pre-screening ... 5218
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12821
la=0 lb=0: 1780 shell pairs
la=1 lb=0: 1991 shell pairs
la=1 lb=1: 576 shell pairs
la=2 lb=0: 534 shell pairs
la=2 lb=1: 293 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.26
MB left = 4085.74
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.292700353458 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.020e-03
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 111157
Total number of batches ... 1753
Average number of points per batch ... 63
Average number of grid points per atom ... 4275
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 13.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.7966124526719227 0.00e+00 1.56e-04 1.42e-03 6.26e-03 0.700 0.2
2 -389.7966859289572881 -7.35e-05 1.51e-04 1.38e-03 4.95e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.7967444672827355 -5.85e-05 1.22e-04 1.09e-03 3.65e-03 0.700 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -389.7967864415027748 -4.20e-05 3.04e-04 2.68e-03 2.63e-03 0.2
*** Restarting incremental Fock matrix formation ***
5 -389.7968848301395042 -9.84e-05 1.99e-05 1.26e-04 5.98e-05 0.2
6 -389.7968849516932437 -1.22e-07 3.24e-06 4.33e-05 5.83e-06 0.2
7 -389.7968849503975548 1.30e-09 2.09e-06 3.56e-05 1.48e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79688494858129 Eh -10606.91248 eV
Components:
Nuclear Repulsion : 499.29270035345763 Eh 13586.44510 eV
Electronic Energy : -889.08958530203893 Eh -24193.35758 eV
One Electron Energy: -1513.91640536149748 Eh -41195.75974 eV
Two Electron Energy: 624.82682005945856 Eh 17002.40216 eV
Virial components:
Potential Energy : -774.73125823557803 Eh -21081.50930 eV
Kinetic Energy : 384.93437328699673 Eh 10474.59682 eV
Virial Ratio : 2.01263205366687
DFT components:
N(Alpha) : 38.000101789833 electrons
N(Beta) : 38.000101789833 electrons
N(Total) : 76.000203579666 electrons
E(X) : -56.960660374840 Eh
E(C) : -2.470319171888 Eh
E(XC) : -59.430979546728 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.2957e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.5604e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0892e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.6279e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4815e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3921e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023878476
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.820763424186
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000378353 -0.000075773 -0.000016138
2 C : 0.000364676 -0.000160037 0.000106841
3 C : 0.000235792 0.000059449 0.000085471
4 C : -0.000127541 -0.000052144 0.000222972
5 C : -0.000239914 -0.000418626 -0.000051001
6 C : -0.000279198 -0.000575236 0.000067131
7 C : -0.000281193 0.000246478 0.000206039
8 C : -0.000340246 0.000326313 -0.000200631
9 C : -0.000192678 0.000464357 -0.000271848
10 C : 0.000372079 0.000165544 -0.000148505
11 H : 0.000074177 -0.000022572 -0.000004042
12 H : 0.000114523 -0.000033716 0.000070603
13 H : 0.000115107 -0.000056654 -0.000008778
14 H : 0.000069040 -0.000015578 -0.000033363
15 H : 0.000080620 0.000035967 0.000077364
16 H : -0.000036084 -0.000012899 0.000083312
17 H : -0.000066847 -0.000135816 -0.000067541
18 H : -0.000042871 -0.000095172 -0.000006026
19 H : -0.000062417 -0.000125098 0.000039618
20 H : -0.000104348 0.000055480 0.000060979
21 H : -0.000070072 0.000083167 0.000064988
22 H : -0.000097171 0.000078906 -0.000088231
23 H : -0.000018356 0.000064832 -0.000060970
24 H : -0.000034702 0.000117819 -0.000052205
25 H : 0.000064582 0.000029269 -0.000029032
26 H : 0.000124687 0.000051737 -0.000047008
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 ... 0.0015171002
RMS gradient ... 0.0001717778
MAX gradient ... 0.0005752357
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000197702 0.000389301 -0.000307205
2 C : 0.000161675 0.000250298 -0.000107229
3 C : 0.000009608 -0.000357350 0.000082711
4 C : -0.000190434 0.000257079 -0.000311080
5 C : -0.000168088 -0.000223220 0.000051744
6 C : 0.000262906 0.000328441 0.000127724
7 C : 0.000365248 -0.000327983 0.000020650
8 C : 0.000102993 0.000070664 -0.000098504
9 C : -0.000091392 -0.000052832 0.000118471
10 C : -0.000536186 -0.000281766 0.000307461
11 H : -0.000127101 0.000021849 0.000005884
12 H : -0.000097219 -0.000053603 -0.000019673
13 H : 0.000017761 -0.000056199 0.000089186
14 H : 0.000011478 0.000003365 0.000027410
15 H : -0.000031958 0.000026735 -0.000063632
16 H : -0.000062540 0.000025368 -0.000025000
17 H : 0.000048381 0.000258593 0.000086240
18 H : 0.000040085 0.000019424 0.000047774
19 H : -0.000106485 -0.000165087 -0.000071486
20 H : -0.000047513 0.000038665 0.000017682
21 H : -0.000016038 0.000025678 -0.000001578
22 H : 0.000109680 0.000100328 0.000046723
23 H : 0.000002459 -0.000092758 0.000052800
24 H : -0.000052510 -0.000066887 -0.000067790
25 H : 0.000049737 -0.000090742 0.000027571
26 H : 0.000147748 -0.000047361 -0.000036850
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002788262 0.0000221825 -0.0000776347
Norm of the Cartesian gradient ... 0.0014188379
RMS gradient ... 0.0001606518
MAX gradient ... 0.0005361855
-------
TIMINGS
-------
Total SCF gradient time .... 1.198 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.051 sec ( 4.3%)
RI-J Coulomb gradient .... 0.235 sec ( 19.6%)
XC gradient .... 0.858 sec ( 71.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 112
Current Energy .... -389.820763424 Eh
Current gradient norm .... 0.001418838 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 .... 0.999022072
Lowest eigenvalues of augmented Hessian:
-0.000012200 0.003548421 0.012160206 0.012263577 0.013358408
Length of the computed step .... 0.044257517
The final length of the internal step .... 0.044257517
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0041819422
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0113400124 RMS(Int)= 0.0041816851
done
Storing new coordinates .... done
The predicted energy change is .... -0.000006112
Previously predicted energy change .... -0.000012449
Actually observed energy change .... -0.000017001
Ratio of predicted to observed change .... 1.365604629
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000170011 0.0000050000 NO
RMS gradient 0.0001195410 0.0001000000 NO
MAX gradient 0.0005822166 0.0003000000 NO
RMS step 0.0041819422 0.0020000000 NO
MAX step 0.0151443832 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0011 Max(Angles) 0.09
Max(Dihed) 0.87 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) 1.5034 -0.000247 0.0003 1.5037
2. B(C 2,C 1) 1.5266 -0.000232 0.0003 1.5268
3. B(C 3,C 2) 1.5415 -0.000233 0.0000 1.5415
4. B(C 4,C 3) 1.5077 -0.000309 0.0002 1.5080
5. B(C 5,C 4) 1.3441 -0.000169 0.0001 1.3442
6. B(C 6,C 3) 1.5566 -0.000478 0.0011 1.5577
7. B(C 7,C 6) 1.5026 -0.000085 0.0001 1.5027
8. B(C 8,C 7) 1.3445 -0.000261 0.0002 1.3447
9. B(C 9,C 0) 1.3446 -0.000582 0.0003 1.3449
10. B(H 10,C 0) 1.1058 -0.000104 0.0001 1.1059
11. B(H 11,C 1) 1.1158 -0.000012 0.0000 1.1158
12. B(H 12,C 1) 1.1148 0.000007 -0.0000 1.1147
13. B(H 13,C 2) 1.1121 -0.000027 0.0000 1.1121
14. B(H 14,C 2) 1.1122 -0.000014 -0.0000 1.1122
15. B(H 15,C 3) 1.1134 -0.000035 -0.0001 1.1133
16. B(H 16,C 4) 1.1065 -0.000066 0.0000 1.1065
17. B(H 17,C 5) 1.1013 -0.000051 0.0000 1.1014
18. B(H 18,C 5) 1.1034 -0.000059 0.0000 1.1035
19. B(H 19,C 6) 1.1126 0.000037 -0.0002 1.1124
20. B(H 20,C 6) 1.1113 0.000013 -0.0000 1.1113
21. B(H 21,C 7) 1.1055 -0.000144 0.0001 1.1056
22. B(H 22,C 8) 1.1012 -0.000079 0.0001 1.1013
23. B(H 23,C 8) 1.1033 -0.000106 0.0001 1.1034
24. B(H 24,C 9) 1.1011 0.000026 -0.0000 1.1010
25. B(H 25,C 9) 1.1015 -0.000122 0.0001 1.1016
26. A(C 1,C 0,C 9) 126.85 -0.000002 -0.02 126.82
27. A(C 9,C 0,H 10) 118.28 0.000081 -0.02 118.25
28. A(C 1,C 0,H 10) 114.88 -0.000078 0.05 114.92
29. A(C 0,C 1,C 2) 116.14 -0.000113 0.00 116.14
30. A(C 2,C 1,H 12) 109.65 0.000084 0.01 109.66
31. A(C 0,C 1,H 12) 108.60 0.000020 -0.02 108.57
32. A(C 0,C 1,H 11) 108.52 0.000114 -0.01 108.51
33. A(C 2,C 1,H 11) 109.55 -0.000021 -0.02 109.53
34. A(H 11,C 1,H 12) 103.64 -0.000082 0.05 103.69
35. A(H 13,C 2,H 14) 105.56 -0.000033 0.03 105.59
36. A(C 1,C 2,C 3) 113.77 0.000037 -0.03 113.74
37. A(C 3,C 2,H 13) 108.96 -0.000010 0.01 108.97
38. A(C 1,C 2,H 13) 109.94 -0.000005 -0.05 109.89
39. A(C 1,C 2,H 14) 109.66 0.000009 0.04 109.69
40. A(C 3,C 2,H 14) 108.62 -0.000004 0.00 108.62
41. A(C 2,C 3,C 4) 111.48 -0.000170 0.04 111.51
42. A(C 4,C 3,C 6) 111.83 0.000053 -0.09 111.73
43. A(C 6,C 3,H 15) 106.40 -0.000027 0.01 106.42
44. A(C 4,C 3,H 15) 107.60 0.000012 0.08 107.67
45. A(C 2,C 3,H 15) 108.22 0.000054 0.02 108.24
46. A(C 2,C 3,C 6) 111.05 0.000084 -0.04 111.01
47. A(C 5,C 4,H 16) 118.87 0.000221 -0.00 118.87
48. A(C 3,C 4,H 16) 115.68 -0.000334 0.04 115.71
49. A(C 3,C 4,C 5) 125.45 0.000113 -0.03 125.42
50. A(H 17,C 5,H 18) 116.89 -0.000154 0.03 116.92
51. A(C 4,C 5,H 18) 121.40 0.000265 -0.05 121.36
52. A(C 4,C 5,H 17) 121.71 -0.000111 0.02 121.73
53. A(C 7,C 6,H 19) 109.19 0.000032 -0.00 109.18
54. A(C 3,C 6,H 19) 107.70 0.000020 0.04 107.73
55. A(C 3,C 6,C 7) 114.92 -0.000111 -0.01 114.90
56. A(H 19,C 6,H 20) 106.96 -0.000026 0.03 106.99
57. A(C 7,C 6,H 20) 109.41 0.000005 0.03 109.44
58. A(C 3,C 6,H 20) 108.36 0.000084 -0.07 108.29
59. A(C 8,C 7,H 21) 118.46 -0.000078 0.01 118.47
60. A(C 6,C 7,H 21) 116.35 0.000001 0.01 116.36
61. A(C 6,C 7,C 8) 125.20 0.000077 -0.02 125.17
62. A(H 22,C 8,H 23) 117.01 0.000046 -0.01 117.00
63. A(C 7,C 8,H 23) 121.33 0.000054 0.00 121.33
64. A(C 7,C 8,H 22) 121.66 -0.000100 0.00 121.67
65. A(H 24,C 9,H 25) 116.65 0.000003 0.01 116.66
66. A(C 0,C 9,H 25) 122.37 0.000207 -0.04 122.34
67. A(C 0,C 9,H 24) 120.97 -0.000210 0.03 121.00
68. D(H 11,C 1,C 0,H 10) 55.20 0.000009 -0.26 54.94
69. D(H 11,C 1,C 0,C 9) -124.97 0.000009 -0.32 -125.29
70. D(C 2,C 1,C 0,C 9) -1.08 -0.000009 -0.35 -1.43
71. D(C 2,C 1,C 0,H 10) 179.09 -0.000009 -0.29 178.80
72. D(H 12,C 1,C 0,C 9) 123.00 0.000037 -0.36 122.64
73. D(C 3,C 2,C 1,H 11) -56.62 0.000041 0.00 -56.62
74. D(C 3,C 2,C 1,C 0) -179.98 -0.000011 0.03 -179.95
75. D(H 13,C 2,C 1,H 11) -179.14 0.000031 0.05 -179.09
76. D(H 13,C 2,C 1,C 0) 57.51 -0.000020 0.08 57.59
77. D(H 13,C 2,C 1,H 12) -66.03 -0.000032 0.10 -65.93
78. D(C 3,C 2,C 1,H 12) 56.49 -0.000022 0.05 56.54
79. D(C 4,C 3,C 2,H 14) 175.00 -0.000053 0.12 175.12
80. D(C 4,C 3,C 2,C 1) -62.57 -0.000019 0.15 -62.42
81. D(C 6,C 3,C 2,C 1) 172.01 -0.000024 0.28 172.29
82. D(C 4,C 3,C 2,H 13) 60.48 -0.000007 0.07 60.56
83. D(C 6,C 3,C 2,H 14) 49.58 -0.000058 0.25 49.83
84. D(C 6,C 3,C 2,H 13) -64.94 -0.000012 0.20 -64.74
85. D(H 16,C 4,C 3,C 6) 68.54 -0.000023 0.47 69.01
86. D(H 16,C 4,C 3,C 2) -56.45 -0.000044 0.57 -55.88
87. D(C 5,C 4,C 3,H 15) 4.67 -0.000055 0.63 5.30
88. D(C 5,C 4,C 3,C 6) -111.83 -0.000059 0.62 -111.21
89. D(C 5,C 4,C 3,C 2) 123.18 -0.000079 0.72 123.90
90. D(H 18,C 5,C 4,H 16) 179.44 0.000014 -0.01 179.43
91. D(H 18,C 5,C 4,C 3) -0.17 0.000053 -0.17 -0.34
92. D(H 17,C 5,C 4,H 16) -0.62 0.000006 0.01 -0.61
93. D(H 17,C 5,C 4,C 3) 179.76 0.000045 -0.14 179.62
94. D(H 19,C 6,C 3,C 2) -175.03 -0.000098 0.24 -174.78
95. D(C 7,C 6,C 3,H 15) -179.38 0.000012 0.24 -179.15
96. D(C 7,C 6,C 3,C 4) -62.16 0.000039 0.29 -61.88
97. D(H 19,C 6,C 3,C 4) 59.74 0.000022 0.30 60.05
98. D(C 7,C 6,C 3,C 2) 63.06 -0.000081 0.23 63.29
99. D(H 19,C 6,C 3,H 15) -57.47 -0.000005 0.25 -57.22
100. D(H 21,C 7,C 6,H 19) -56.23 -0.000048 0.77 -55.46
101. D(H 21,C 7,C 6,C 3) 64.87 -0.000074 0.80 65.67
102. D(C 8,C 7,C 6,H 20) 6.96 -0.000044 0.79 7.75
103. D(C 8,C 7,C 6,H 19) 123.72 -0.000055 0.83 124.55
104. D(C 8,C 7,C 6,C 3) -115.18 -0.000080 0.87 -114.32
105. D(H 23,C 8,C 7,H 21) 179.73 -0.000010 -0.01 179.72
106. D(H 23,C 8,C 7,C 6) -0.21 -0.000003 -0.08 -0.29
107. D(H 22,C 8,C 7,H 21) 0.13 -0.000017 0.00 0.13
108. D(H 22,C 8,C 7,C 6) -179.82 -0.000010 -0.06 -179.88
109. D(H 25,C 9,C 0,H 10) 179.91 -0.000020 0.04 179.95
110. D(H 25,C 9,C 0,C 1) 0.09 -0.000019 0.11 0.19
111. D(H 24,C 9,C 0,H 10) 0.05 0.000002 -0.01 0.05
112. D(H 24,C 9,C 0,C 1) -179.77 0.000002 0.06 -179.72
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.653 %)
Internal coordinates : 0.000 s ( 0.653 %)
B/P matrices and projection : 0.001 s (37.058 %)
Hessian update/contruction : 0.000 s (12.371 %)
Making the step : 0.001 s (29.364 %)
Converting the step to Cartesian: 0.000 s ( 6.743 %)
Storing new data : 0.000 s ( 1.332 %)
Checking convergence : 0.000 s ( 1.006 %)
Final printing : 0.000 s (10.821 %)
Total time : 0.004 s
Time for energy+gradient : 6.000 s
Time for complete geometry iter : 6.586 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.099503 -0.524960 -0.009379
C 1.717970 -0.895914 0.454299
C 0.627006 0.146070 0.219148
C -0.765457 -0.290186 0.716077
C -1.255702 -1.513746 -0.016448
C -1.633954 -2.667597 0.560194
C -1.784600 0.884231 0.623855
C -2.054898 1.379603 -0.768895
C -1.732787 2.599783 -1.233145
C 3.463603 0.611525 -0.629535
H 3.877660 -1.285209 0.189520
H 1.764639 -1.148628 1.540121
H 1.427867 -1.858031 -0.028190
H 0.564127 0.390314 -0.863982
H 0.902420 1.097714 0.724653
H -0.684057 -0.552172 1.795036
H -1.294461 -1.429769 -1.119086
H -1.989074 -3.523438 -0.035173
H -1.602903 -2.799428 1.655326
H -2.738805 0.541504 1.081543
H -1.407794 1.722889 1.248125
H -2.558873 0.671712 -1.452457
H -1.960520 2.903723 -2.266913
H -1.233145 3.344711 -0.590510
H 4.508114 0.782471 -0.932889
H 2.744122 1.412826 -0.861292
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.857212 -0.992031 -0.017723
1 C 6.0000 0 12.011 3.246493 -1.693033 0.858502
2 C 6.0000 0 12.011 1.184870 0.276032 0.414130
3 C 6.0000 0 12.011 -1.446503 -0.548373 1.353190
4 C 6.0000 0 12.011 -2.372932 -2.860565 -0.031081
5 C 6.0000 0 12.011 -3.087725 -5.041027 1.058613
6 C 6.0000 0 12.011 -3.372406 1.670955 1.178914
7 C 6.0000 0 12.011 -3.883195 2.607072 -1.453002
8 C 6.0000 0 12.011 -3.274494 4.912879 -2.330306
9 C 6.0000 0 12.011 6.545262 1.155615 -1.189649
10 H 1.0000 0 1.008 7.327716 -2.428694 0.358140
11 H 1.0000 0 1.008 3.334684 -2.170593 2.910406
12 H 1.0000 0 1.008 2.698278 -3.511169 -0.053272
13 H 1.0000 0 1.008 1.066046 0.737586 -1.632689
14 H 1.0000 0 1.008 1.705327 2.074378 1.369395
15 H 1.0000 0 1.008 -1.292679 -1.043454 3.392126
16 H 1.0000 0 1.008 -2.446178 -2.701873 -2.114766
17 H 1.0000 0 1.008 -3.758805 -6.658332 -0.066468
18 H 1.0000 0 1.008 -3.029048 -5.290152 3.128112
19 H 1.0000 0 1.008 -5.175592 1.023295 2.043820
20 H 1.0000 0 1.008 -2.660345 3.255789 2.358614
21 H 1.0000 0 1.008 -4.835569 1.269353 -2.744747
22 H 1.0000 0 1.008 -3.704845 5.487240 -4.283845
23 H 1.0000 0 1.008 -2.330307 6.320588 -1.115901
24 H 1.0000 0 1.008 8.519101 1.478656 -1.762905
25 H 1.0000 0 1.008 5.185639 2.669854 -1.627606
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503741639322 0.00000000 0.00000000
C 2 1 0 1.526836207796 116.14318302 0.00000000
C 3 2 1 1.541496211031 113.74444539 180.05411236
C 4 3 2 1.507988843609 111.51237611 297.58038087
C 5 4 3 1.344232619024 125.42022604 123.90106249
C 4 3 2 1.557695674087 111.01118911 172.28817738
C 7 4 3 1.502733164610 114.90345643 63.29053970
C 8 7 4 1.344664579267 125.17154862 245.68346719
C 1 2 3 1.344901903865 126.82467493 358.56792965
H 1 2 3 1.105924008959 114.92336048 178.79860081
H 2 1 3 1.115818182292 108.51210844 236.14549498
H 2 1 3 1.114730389599 108.57500000 124.07503058
H 3 2 1 1.112105857705 109.89393240 57.58584025
H 3 2 1 1.112211067171 109.69350103 301.92259260
H 4 3 2 1.113289891136 108.23880921 55.84205544
H 5 4 3 1.106510723382 115.71354888 304.12013687
H 6 5 4 1.101379309653 121.72540258 179.61503250
H 6 5 4 1.103475259681 121.35652345 359.65740938
H 7 4 3 1.112406505749 107.73237314 185.21555001
H 7 4 3 1.111325180633 108.29264708 300.60918976
H 8 7 4 1.105602409221 116.35599381 65.67058750
H 9 8 7 1.101325592525 121.66607737 180.11942814
H 9 8 7 1.103421904645 121.33235733 359.70670601
H 10 1 2 1.101021766984 121.00270741 180.28467773
H 10 1 2 1.101566093608 122.33597727 0.19190527
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.841659874492 0.00000000 0.00000000
C 2 1 0 2.885302284090 116.14318302 0.00000000
C 3 2 1 2.913005675325 113.74444539 180.05411236
C 4 3 2 2.849685927429 111.51237611 297.58038087
C 5 4 3 2.540231510239 125.42022604 123.90106249
C 4 3 2 2.943618224018 111.01118911 172.28817738
C 7 4 3 2.839754133474 114.90345643 63.29053970
C 8 7 4 2.541047796798 125.17154862 245.68346719
C 1 2 3 2.541496275294 126.82467493 358.56792965
H 1 2 3 2.089893501860 114.92336048 178.79860081
H 2 1 3 2.108590779781 108.51210844 236.14549498
H 2 1 3 2.106535149502 108.57500000 124.07503058
H 3 2 1 2.101575502992 109.89393240 57.58584025
H 3 2 1 2.101774320070 109.69350103 301.92259260
H 4 3 2 2.103813001909 108.23880921 55.84205544
H 5 4 3 2.091002231438 115.71354888 304.12013687
H 6 5 4 2.081305264811 121.72540258 179.61503250
H 6 5 4 2.085266036355 121.35652345 359.65740938
H 7 4 3 2.102143645459 107.73237314 185.21555001
H 7 4 3 2.100100237128 108.29264708 300.60918976
H 8 7 4 2.089285766431 116.35599381 65.67058750
H 9 8 7 2.081203754150 121.66607737 180.11942814
H 9 8 7 2.085165209949 121.33235733 359.70670601
H 10 1 2 2.080629607086 121.00270741 180.28467773
H 10 1 2 2.081658235332 122.33597727 0.19190527
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 26
Number of basis functions ... 220
Number of shells ... 108
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 666
# of shells in Aux-J ... 230
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 108
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5886
Shell pairs after pre-screening ... 5218
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12825
la=0 lb=0: 1780 shell pairs
la=1 lb=0: 1991 shell pairs
la=1 lb=1: 576 shell pairs
la=2 lb=0: 534 shell pairs
la=2 lb=1: 293 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.26
MB left = 4085.74
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.323071751332 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.020e-03
Time for diagonalization ... 0.007 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.005 sec
Total time needed ... 0.013 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 ... 111156
Total number of batches ... 1753
Average number of points per batch ... 63
Average number of grid points per atom ... 4275
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 13.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.7967140671321999 0.00e+00 1.22e-04 1.08e-03 5.00e-03 0.700 0.2
2 -389.7967604761528833 -4.64e-05 1.19e-04 1.07e-03 3.96e-03 0.700 0.2
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -389.7967974486239768 -3.70e-05 3.18e-04 2.85e-03 2.92e-03 0.2
*** Restarting incremental Fock matrix formation ***
4 -389.7968857242289573 -8.83e-05 4.04e-05 2.28e-04 1.18e-04 0.2
5 -389.7968860469761125 -3.23e-07 2.80e-05 2.58e-04 8.89e-05 0.2
6 -389.7968859464039610 1.01e-07 2.01e-05 1.97e-04 1.34e-04 0.1
7 -389.7968861609215878 -2.15e-07 1.01e-05 1.13e-04 1.89e-05 0.1
8 -389.7968861474134314 1.35e-08 6.41e-06 6.62e-05 1.49e-05 0.1
9 -389.7968861769477940 -2.95e-08 1.19e-06 1.27e-05 1.76e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79688617331516 Eh -10606.91252 eV
Components:
Nuclear Repulsion : 499.32307175133229 Eh 13587.27155 eV
Electronic Energy : -889.11995792464745 Eh -24194.18406 eV
One Electron Energy: -1513.97958461695407 Eh -41197.47894 eV
Two Electron Energy: 624.85962669230662 Eh 17003.29487 eV
Virial components:
Potential Energy : -774.72647409376873 Eh -21081.37912 eV
Kinetic Energy : 384.92958792045351 Eh 10474.46660 eV
Virial Ratio : 2.01264464568483
DFT components:
N(Alpha) : 38.000106794664 electrons
N(Beta) : 38.000106794664 electrons
N(Total) : 76.000213589329 electrons
E(X) : -56.959521079958 Eh
E(C) : -2.470230888437 Eh
E(XC) : -59.429751968395 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.9534e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2743e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1910e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9224e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7636e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.3027e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023885196
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.820771368823
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000378294 -0.000075729 -0.000016414
2 C : 0.000364377 -0.000161052 0.000106084
3 C : 0.000236287 0.000058968 0.000087303
4 C : -0.000126782 -0.000052843 0.000224194
5 C : -0.000238807 -0.000419599 -0.000051142
6 C : -0.000279433 -0.000575311 0.000066580
7 C : -0.000281174 0.000246981 0.000206912
8 C : -0.000341601 0.000326706 -0.000200245
9 C : -0.000192760 0.000465509 -0.000274310
10 C : 0.000372050 0.000166035 -0.000148592
11 H : 0.000074143 -0.000022500 -0.000004082
12 H : 0.000114355 -0.000034174 0.000070271
13 H : 0.000115107 -0.000056849 -0.000009042
14 H : 0.000069006 -0.000015499 -0.000032690
15 H : 0.000080579 0.000035894 0.000078152
16 H : -0.000035775 -0.000013077 0.000083641
17 H : -0.000066569 -0.000136170 -0.000067837
18 H : -0.000042926 -0.000095091 -0.000006122
19 H : -0.000062236 -0.000124913 0.000039334
20 H : -0.000104440 0.000055812 0.000061299
21 H : -0.000070201 0.000083195 0.000065163
22 H : -0.000097448 0.000078798 -0.000087847
23 H : -0.000018426 0.000064873 -0.000061497
24 H : -0.000035157 0.000118868 -0.000053071
25 H : 0.000064552 0.000029382 -0.000029030
26 H : 0.000124983 0.000051788 -0.000047010
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 ... 0.0015191434
RMS gradient ... 0.0001720091
MAX gradient ... 0.0005753115
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000165570 0.000137384 -0.000090273
2 C : -0.000015650 0.000042378 -0.000246049
3 C : 0.000013477 -0.000095801 0.000157709
4 C : 0.000085636 -0.000030347 0.000133350
5 C : -0.000135120 -0.000083736 -0.000179615
6 C : 0.000149728 0.000197125 0.000152921
7 C : 0.000075981 -0.000164188 -0.000031578
8 C : 0.000018407 -0.000045894 -0.000082426
9 C : -0.000008901 0.000021557 0.000097988
10 C : -0.000329650 -0.000119922 0.000095171
11 H : -0.000030637 0.000036445 0.000009132
12 H : -0.000087505 0.000008663 0.000014855
13 H : 0.000055661 -0.000030876 0.000042130
14 H : 0.000072751 -0.000039831 -0.000006497
15 H : -0.000092472 0.000043170 -0.000053043
16 H : -0.000001456 0.000064494 -0.000026132
17 H : 0.000043223 0.000169562 0.000061067
18 H : 0.000010050 -0.000001487 0.000022570
19 H : -0.000060564 -0.000109763 -0.000040224
20 H : -0.000057030 0.000097254 -0.000026458
21 H : 0.000012197 -0.000007905 0.000023500
22 H : 0.000037859 0.000074410 0.000000814
23 H : -0.000008461 -0.000070511 0.000005458
24 H : -0.000027643 -0.000019442 -0.000037537
25 H : 0.000032412 -0.000070765 0.000012058
26 H : 0.000082136 -0.000001976 -0.000008893
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002505967 0.0000300263 -0.0000713377
Norm of the Cartesian gradient ... 0.0007999500
RMS gradient ... 0.0000905765
MAX gradient ... 0.0003296496
-------
TIMINGS
-------
Total SCF gradient time .... 1.105 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.050 sec ( 4.5%)
RI-J Coulomb gradient .... 0.235 sec ( 21.3%)
XC gradient .... 0.777 sec ( 70.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 112
Current Energy .... -389.820771369 Eh
Current gradient norm .... 0.000799950 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 .... 0.999744796
Lowest eigenvalues of augmented Hessian:
-0.000003986 0.003030890 0.011398774 0.012279460 0.013365714
Length of the computed step .... 0.022596524
The final length of the internal step .... 0.022596524
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0021351708
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0062194303 RMS(Int)= 0.0021351898
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001994
Previously predicted energy change .... -0.000006112
Actually observed energy change .... -0.000007945
Ratio of predicted to observed change .... 1.299820552
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000079446 0.0000050000 NO
RMS gradient 0.0000672504 0.0001000000 YES
MAX gradient 0.0002645419 0.0003000000 YES
RMS step 0.0021351708 0.0020000000 NO
MAX step 0.0073202746 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0005 Max(Angles) 0.05
Max(Dihed) 0.42 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5037 -0.000083 0.0002 1.5039
2. B(C 2,C 1) 1.5268 -0.000121 0.0002 1.5271
3. B(C 3,C 2) 1.5415 -0.000122 0.0001 1.5416
4. B(C 4,C 3) 1.5080 -0.000140 0.0002 1.5082
5. B(C 5,C 4) 1.3442 -0.000046 0.0001 1.3443
6. B(C 6,C 3) 1.5577 -0.000110 0.0005 1.5582
7. B(C 7,C 6) 1.5027 -0.000010 0.0000 1.5028
8. B(C 8,C 7) 1.3447 -0.000096 0.0001 1.3448
9. B(C 9,C 0) 1.3449 -0.000265 0.0002 1.3451
10. B(H 10,C 0) 1.1059 -0.000045 0.0001 1.1060
11. B(H 11,C 1) 1.1158 0.000008 -0.0000 1.1158
12. B(H 12,C 1) 1.1147 -0.000006 -0.0000 1.1147
13. B(H 13,C 2) 1.1121 -0.000007 -0.0000 1.1121
14. B(H 14,C 2) 1.1122 -0.000010 -0.0000 1.1122
15. B(H 15,C 3) 1.1133 -0.000041 0.0000 1.1133
16. B(H 16,C 4) 1.1065 -0.000047 0.0001 1.1066
17. B(H 17,C 5) 1.1014 -0.000012 0.0000 1.1014
18. B(H 18,C 5) 1.1035 -0.000032 0.0001 1.1035
19. B(H 19,C 6) 1.1124 0.000009 -0.0001 1.1123
20. B(H 20,C 6) 1.1113 0.000011 -0.0000 1.1113
21. B(H 21,C 7) 1.1056 -0.000067 0.0001 1.1057
22. B(H 22,C 8) 1.1013 -0.000025 0.0000 1.1014
23. B(H 23,C 8) 1.1034 -0.000045 0.0001 1.1035
24. B(H 24,C 9) 1.1010 0.000016 -0.0000 1.1010
25. B(H 25,C 9) 1.1016 -0.000052 0.0001 1.1017
26. A(C 1,C 0,C 9) 126.82 -0.000056 -0.00 126.82
27. A(C 9,C 0,H 10) 118.25 0.000031 -0.01 118.24
28. A(C 1,C 0,H 10) 114.92 0.000026 0.01 114.94
29. A(C 0,C 1,C 2) 116.14 -0.000064 0.01 116.15
30. A(C 2,C 1,H 12) 109.66 0.000111 -0.02 109.63
31. A(C 0,C 1,H 12) 108.58 -0.000030 -0.01 108.57
32. A(C 0,C 1,H 11) 108.51 0.000098 -0.02 108.49
33. A(C 2,C 1,H 11) 109.53 -0.000079 0.02 109.55
34. A(H 11,C 1,H 12) 103.69 -0.000032 0.03 103.72
35. A(H 13,C 2,H 14) 105.59 -0.000013 0.02 105.61
36. A(C 1,C 2,C 3) 113.74 0.000032 -0.02 113.72
37. A(C 3,C 2,H 13) 108.97 0.000047 -0.00 108.97
38. A(C 1,C 2,H 13) 109.89 -0.000095 0.01 109.90
39. A(C 1,C 2,H 14) 109.69 0.000094 -0.02 109.68
40. A(C 3,C 2,H 14) 108.62 -0.000068 0.01 108.63
41. A(C 2,C 3,C 4) 111.51 -0.000084 0.05 111.56
42. A(C 4,C 3,C 6) 111.73 -0.000031 -0.01 111.72
43. A(C 6,C 3,H 15) 106.42 -0.000001 -0.01 106.41
44. A(C 4,C 3,H 15) 107.67 0.000076 -0.01 107.67
45. A(C 2,C 3,H 15) 108.24 0.000027 -0.01 108.22
46. A(C 2,C 3,C 6) 111.01 0.000022 -0.00 111.01
47. A(C 5,C 4,H 16) 118.87 0.000181 -0.04 118.83
48. A(C 3,C 4,H 16) 115.71 -0.000192 0.05 115.77
49. A(C 3,C 4,C 5) 125.42 0.000011 -0.02 125.40
50. A(H 17,C 5,H 18) 116.92 -0.000100 0.03 116.95
51. A(C 4,C 5,H 18) 121.36 0.000171 -0.05 121.30
52. A(C 4,C 5,H 17) 121.73 -0.000070 0.02 121.74
53. A(C 7,C 6,H 19) 109.18 -0.000039 0.01 109.19
54. A(C 3,C 6,H 19) 107.73 0.000112 -0.02 107.71
55. A(C 3,C 6,C 7) 114.90 -0.000077 0.00 114.91
56. A(H 19,C 6,H 20) 106.99 -0.000025 0.02 107.01
57. A(C 7,C 6,H 20) 109.44 0.000040 0.01 109.45
58. A(C 3,C 6,H 20) 108.29 -0.000008 -0.02 108.27
59. A(C 8,C 7,H 21) 118.47 -0.000059 0.02 118.49
60. A(C 6,C 7,H 21) 116.36 0.000049 -0.01 116.35
61. A(C 6,C 7,C 8) 125.17 0.000010 -0.01 125.16
62. A(H 22,C 8,H 23) 117.00 0.000035 -0.01 116.99
63. A(C 7,C 8,H 23) 121.33 0.000062 -0.01 121.32
64. A(C 7,C 8,H 22) 121.67 -0.000096 0.02 121.69
65. A(H 24,C 9,H 25) 116.66 0.000008 0.00 116.66
66. A(C 0,C 9,H 25) 122.34 0.000139 -0.04 122.30
67. A(C 0,C 9,H 24) 121.00 -0.000147 0.04 121.04
68. D(H 11,C 1,C 0,H 10) 54.94 0.000022 -0.04 54.90
69. D(H 11,C 1,C 0,C 9) -125.29 0.000010 -0.05 -125.33
70. D(C 2,C 1,C 0,C 9) -1.43 -0.000063 -0.03 -1.47
71. D(C 2,C 1,C 0,H 10) 178.80 -0.000050 -0.03 178.77
72. D(H 12,C 1,C 0,C 9) 122.64 0.000013 -0.06 122.58
73. D(C 3,C 2,C 1,H 11) -56.62 0.000017 0.01 -56.61
74. D(C 3,C 2,C 1,C 0) -179.95 -0.000002 0.02 -179.93
75. D(H 13,C 2,C 1,H 11) -179.09 0.000005 0.02 -179.07
76. D(H 13,C 2,C 1,C 0) 57.59 -0.000014 0.03 57.61
77. D(H 13,C 2,C 1,H 12) -65.93 -0.000017 0.05 -65.88
78. D(C 3,C 2,C 1,H 12) 56.54 -0.000004 0.04 56.58
79. D(C 4,C 3,C 2,H 14) 175.12 -0.000101 0.19 175.31
80. D(C 4,C 3,C 2,C 1) -62.42 -0.000008 0.16 -62.26
81. D(C 6,C 3,C 2,C 1) 172.29 0.000079 0.15 172.44
82. D(C 4,C 3,C 2,H 13) 60.56 -0.000074 0.16 60.72
83. D(C 6,C 3,C 2,H 14) 49.83 -0.000013 0.18 50.01
84. D(C 6,C 3,C 2,H 13) -64.74 0.000014 0.15 -64.59
85. D(H 16,C 4,C 3,C 6) 69.01 -0.000046 0.27 69.28
86. D(H 16,C 4,C 3,C 2) -55.88 0.000013 0.25 -55.63
87. D(C 5,C 4,C 3,H 15) 5.30 -0.000034 0.34 5.64
88. D(C 5,C 4,C 3,C 6) -111.21 -0.000061 0.36 -110.85
89. D(C 5,C 4,C 3,C 2) 123.90 -0.000002 0.34 124.24
90. D(H 18,C 5,C 4,H 16) 179.43 0.000005 -0.00 179.43
91. D(H 18,C 5,C 4,C 3) -0.34 0.000022 -0.10 -0.44
92. D(H 17,C 5,C 4,H 16) -0.61 0.000000 0.01 -0.60
93. D(H 17,C 5,C 4,C 3) 179.62 0.000017 -0.08 179.53
94. D(H 19,C 6,C 3,C 2) -174.78 -0.000077 0.20 -174.58
95. D(C 7,C 6,C 3,H 15) -179.15 -0.000016 0.18 -178.97
96. D(C 7,C 6,C 3,C 4) -61.88 0.000057 0.16 -61.72
97. D(H 19,C 6,C 3,C 4) 60.05 0.000039 0.16 60.21
98. D(C 7,C 6,C 3,C 2) 63.29 -0.000060 0.20 63.49
99. D(H 19,C 6,C 3,H 15) -57.22 -0.000034 0.18 -57.04
100. D(H 21,C 7,C 6,H 19) -55.46 -0.000051 0.37 -55.09
101. D(H 21,C 7,C 6,C 3) 65.67 0.000012 0.36 66.03
102. D(C 8,C 7,C 6,H 20) 7.75 -0.000027 0.38 8.13
103. D(C 8,C 7,C 6,H 19) 124.55 -0.000057 0.42 124.97
104. D(C 8,C 7,C 6,C 3) -114.32 0.000006 0.40 -113.91
105. D(H 23,C 8,C 7,H 21) 179.72 -0.000011 0.02 179.74
106. D(H 23,C 8,C 7,C 6) -0.29 -0.000005 -0.03 -0.32
107. D(H 22,C 8,C 7,H 21) 0.13 -0.000015 0.03 0.16
108. D(H 22,C 8,C 7,C 6) -179.88 -0.000009 -0.02 -179.90
109. D(H 25,C 9,C 0,H 10) 179.95 0.000002 0.01 179.96
110. D(H 25,C 9,C 0,C 1) 0.19 0.000015 0.01 0.21
111. D(H 24,C 9,C 0,H 10) 0.05 0.000003 -0.01 0.04
112. D(H 24,C 9,C 0,C 1) -179.72 0.000016 -0.00 -179.72
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.551 %)
Internal coordinates : 0.000 s ( 0.627 %)
B/P matrices and projection : 0.001 s (34.436 %)
Hessian update/contruction : 0.000 s ( 7.619 %)
Making the step : 0.002 s (38.997 %)
Converting the step to Cartesian: 0.000 s ( 2.281 %)
Storing new data : 0.000 s ( 0.677 %)
Checking convergence : 0.000 s ( 0.952 %)
Final printing : 0.001 s (13.835 %)
Total time : 0.004 s
Time for energy+gradient : 5.867 s
Time for complete geometry iter : 6.392 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.100571 -0.523919 -0.010531
C 1.718693 -0.895921 0.451847
C 0.627942 0.147480 0.220503
C -0.764506 -0.290378 0.716513
C -1.254516 -1.513780 -0.016841
C -1.638529 -2.665770 0.559903
C -1.784691 0.883865 0.625180
C -2.058454 1.377512 -0.767541
C -1.730943 2.594722 -1.236089
C 3.465164 0.614573 -0.627235
H 3.878672 -1.284958 0.185954
H 1.765730 -1.152713 1.536671
H 1.428017 -1.855852 -0.034625
H 0.564609 0.395457 -0.861751
H 0.904039 1.097052 0.729511
H -0.683100 -0.553124 1.795315
H -1.289620 -1.431612 -1.119803
H -1.994380 -3.521382 -0.035376
H -1.611108 -2.795542 1.655433
H -2.737479 0.540983 1.085534
H -1.406454 1.723235 1.247595
H -2.569293 0.670643 -1.447223
H -1.961116 2.897979 -2.269566
H -1.224158 3.338082 -0.597113
H 4.509549 0.786820 -0.930153
H 2.745363 1.416546 -0.856111
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.859230 -0.990063 -0.019900
1 C 6.0000 0 12.011 3.247858 -1.693045 0.853868
2 C 6.0000 0 12.011 1.186638 0.278696 0.416691
3 C 6.0000 0 12.011 -1.444707 -0.548735 1.354013
4 C 6.0000 0 12.011 -2.370692 -2.860630 -0.031826
5 C 6.0000 0 12.011 -3.096371 -5.037575 1.058063
6 C 6.0000 0 12.011 -3.372577 1.670263 1.181420
7 C 6.0000 0 12.011 -3.889915 2.603120 -1.450442
8 C 6.0000 0 12.011 -3.271007 4.903315 -2.335871
9 C 6.0000 0 12.011 6.548211 1.161375 -1.185303
10 H 1.0000 0 1.008 7.329628 -2.428219 0.351402
11 H 1.0000 0 1.008 3.336745 -2.178313 2.903887
12 H 1.0000 0 1.008 2.698561 -3.507051 -0.065432
13 H 1.0000 0 1.008 1.066956 0.747305 -1.628474
14 H 1.0000 0 1.008 1.708385 2.073127 1.378576
15 H 1.0000 0 1.008 -1.290872 -1.045254 3.392653
16 H 1.0000 0 1.008 -2.437029 -2.705355 -2.116120
17 H 1.0000 0 1.008 -3.768833 -6.654447 -0.066850
18 H 1.0000 0 1.008 -3.044553 -5.282808 3.128315
19 H 1.0000 0 1.008 -5.173085 1.022310 2.051362
20 H 1.0000 0 1.008 -2.657813 3.256442 2.357614
21 H 1.0000 0 1.008 -4.855260 1.267332 -2.734855
22 H 1.0000 0 1.008 -3.705972 5.476387 -4.288859
23 H 1.0000 0 1.008 -2.313323 6.308061 -1.128380
24 H 1.0000 0 1.008 8.521813 1.486874 -1.757734
25 H 1.0000 0 1.008 5.187985 2.676884 -1.617815
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503917111105 0.00000000 0.00000000
C 2 1 0 1.527069606764 116.15034351 0.00000000
C 3 2 1 1.541640400189 113.72502456 180.07248672
C 4 3 2 1.508188276262 111.55545220 297.74149631
C 5 4 3 1.344313664097 125.40273069 124.24384996
C 4 3 2 1.558193513301 111.00610765 172.43753871
C 7 4 3 1.502766021373 114.90684186 63.49247435
C 8 7 4 1.344768670127 125.16089532 246.08823175
C 1 2 3 1.345145846660 126.82395696 358.53470377
H 1 2 3 1.105996224151 114.93656920 178.77118989
H 2 1 3 1.115794355754 108.48810841 236.13293702
H 2 1 3 1.114726429243 108.56822013 124.04366347
H 3 2 1 1.112105611511 109.90498692 57.61368192
H 3 2 1 1.112207387602 109.67658752 301.92597403
H 4 3 2 1.113317442723 108.22518278 56.01087949
H 5 4 3 1.106574724451 115.76836657 304.37071988
H 6 5 4 1.101389576083 121.74383251 179.53395866
H 6 5 4 1.103529781237 121.30475045 359.55856944
H 7 4 3 1.112338808290 107.71338657 185.41895882
H 7 4 3 1.111307813438 108.27163258 300.81593867
H 8 7 4 1.105706759833 116.34993511 66.03091726
H 9 8 7 1.101371397080 121.68666031 180.10039681
H 9 8 7 1.103496866058 121.32132539 359.67802593
H 10 1 2 1.100985294499 121.04167624 180.28315368
H 10 1 2 1.101661108837 122.29543586 0.20653087
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.841991468106 0.00000000 0.00000000
C 2 1 0 2.885743344218 116.15034351 0.00000000
C 3 2 1 2.913278153346 113.72502456 180.07248672
C 4 3 2 2.850062800527 111.55545220 297.74149631
C 5 4 3 2.540384663232 125.40273069 124.24384996
C 4 3 2 2.944559003792 111.00610765 172.43753871
C 7 4 3 2.839816223757 114.90684186 63.49247435
C 8 7 4 2.541244500018 125.16089532 246.08823175
C 1 2 3 2.541957260369 126.82395696 358.53470377
H 1 2 3 2.090029968797 114.93656920 178.77118989
H 2 1 3 2.108545754151 108.48810841 236.13293702
H 2 1 3 2.106527665513 108.56822013 124.04366347
H 3 2 1 2.101575037752 109.90498692 57.61368192
H 3 2 1 2.101767366691 109.67658752 301.92597403
H 4 3 2 2.103865066864 108.22518278 56.01087949
H 5 4 3 2.091123175931 115.76836657 304.37071988
H 6 5 4 2.081324665552 121.74383251 179.53395866
H 6 5 4 2.085369067163 121.30475045 359.55856944
H 7 4 3 2.102015715800 107.71338657 185.41895882
H 7 4 3 2.100067417884 108.27163258 300.81593867
H 8 7 4 2.089482960509 116.34993511 66.03091726
H 9 8 7 2.081290312215 121.68666031 180.10039681
H 9 8 7 2.085306866490 121.32132539 359.67802593
H 10 1 2 2.080560684077 121.04167624 180.28315368
H 10 1 2 2.081837788093 122.29543586 0.20653087
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 26
Number of basis functions ... 220
Number of shells ... 108
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 666
# of shells in Aux-J ... 230
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 108
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5886
Shell pairs after pre-screening ... 5218
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12824
la=0 lb=0: 1779 shell pairs
la=1 lb=0: 1992 shell pairs
la=1 lb=1: 576 shell pairs
la=2 lb=0: 534 shell pairs
la=2 lb=1: 293 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.26
MB left = 4085.74
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.292211243496 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.020e-03
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.007 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 111156
Total number of batches ... 1753
Average number of points per batch ... 63
Average number of grid points per atom ... 4275
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 13.2 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 -389.7968366078136455 0.00e+00 2.22e-04 1.86e-03 3.38e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -389.7968840522168534 -4.74e-05 1.18e-04 8.58e-04 3.30e-04 0.2
3 -389.7968892163303849 -5.16e-06 2.14e-05 1.85e-04 3.98e-05 0.2
4 -389.7968891164509273 9.99e-08 1.33e-05 1.70e-04 1.17e-04 0.2
5 -389.7968892573294966 -1.41e-07 9.83e-06 7.69e-05 2.18e-05 0.2
6 -389.7968892581610021 -8.32e-10 5.06e-06 4.29e-05 1.37e-05 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79688927093588 Eh -10606.91260 eV
Components:
Nuclear Repulsion : 499.29221124349550 Eh 13586.43179 eV
Electronic Energy : -889.08910051443138 Eh -24193.34439 eV
One Electron Energy: -1513.91883547311977 Eh -41195.82587 eV
Two Electron Energy: 624.82973495868839 Eh 17002.48148 eV
Virial components:
Potential Energy : -774.72280764218522 Eh -21081.27935 eV
Kinetic Energy : 384.92591837124940 Eh 10474.36675 eV
Virial Ratio : 2.01265430740621
DFT components:
N(Alpha) : 38.000109367050 electrons
N(Beta) : 38.000109367050 electrons
N(Total) : 76.000218734100 electrons
E(X) : -56.958651381775 Eh
E(C) : -2.470156439694 Eh
E(XC) : -59.428807821469 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 8.3151e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.2937e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.0619e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3182e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3678e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8707e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.023884724
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.820773994979
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 0.8 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000378106 -0.000075863 -0.000016688
2 C : 0.000364024 -0.000161602 0.000105270
3 C : 0.000236635 0.000058944 0.000088022
4 C : -0.000126249 -0.000053066 0.000224606
5 C : -0.000238147 -0.000420155 -0.000051115
6 C : -0.000279547 -0.000575186 0.000066621
7 C : -0.000280961 0.000247371 0.000207355
8 C : -0.000342359 0.000326903 -0.000199970
9 C : -0.000192822 0.000465649 -0.000275466
10 C : 0.000372047 0.000166411 -0.000148044
11 H : 0.000074111 -0.000022527 -0.000004158
12 H : 0.000114299 -0.000034469 0.000070009
13 H : 0.000115025 -0.000056924 -0.000009337
14 H : 0.000068971 -0.000015325 -0.000032487
15 H : 0.000080542 0.000035872 0.000078421
16 H : -0.000035617 -0.000013150 0.000083702
17 H : -0.000066397 -0.000136405 -0.000068013
18 H : -0.000042962 -0.000095025 -0.000006111
19 H : -0.000062174 -0.000124831 0.000039278
20 H : -0.000104416 0.000056019 0.000061489
21 H : -0.000070214 0.000083233 0.000065192
22 H : -0.000097593 0.000078710 -0.000087593
23 H : -0.000018462 0.000064798 -0.000061711
24 H : -0.000035410 0.000119280 -0.000053535
25 H : 0.000064549 0.000029459 -0.000028941
26 H : 0.000125022 0.000051878 -0.000046798
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 ... 0.0015197411
RMS gradient ... 0.0001720768
MAX gradient ... 0.0005751859
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000075590 -0.000048182 0.000044988
2 C : -0.000067873 -0.000054518 -0.000143982
3 C : 0.000024273 0.000043553 0.000101683
4 C : 0.000104197 -0.000115059 0.000211213
5 C : -0.000076572 -0.000043809 -0.000160212
6 C : 0.000056593 0.000074093 0.000080983
7 C : -0.000044694 -0.000039022 -0.000031493
8 C : -0.000015342 -0.000064635 -0.000019917
9 C : 0.000019259 0.000054939 0.000044674
10 C : -0.000097403 0.000028429 -0.000046413
11 H : 0.000022021 0.000023185 0.000006513
12 H : -0.000033737 0.000022105 0.000016785
13 H : 0.000034854 -0.000002348 0.000001214
14 H : 0.000052865 -0.000029481 -0.000014460
15 H : -0.000059730 0.000030752 -0.000032242
16 H : 0.000025296 0.000053257 -0.000010633
17 H : 0.000015777 0.000066633 0.000021108
18 H : -0.000006586 -0.000011908 0.000005308
19 H : -0.000018736 -0.000043739 -0.000005900
20 H : -0.000040988 0.000079863 -0.000028733
21 H : 0.000014288 -0.000007425 0.000013388
22 H : -0.000002959 0.000027610 -0.000030465
23 H : -0.000014494 -0.000033541 -0.000014426
24 H : 0.000000149 0.000005666 -0.000014295
25 H : 0.000008794 -0.000034737 0.000002284
26 H : 0.000025160 0.000018317 0.000003027
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0002321901 0.0000372152 -0.0000698081
Norm of the Cartesian gradient ... 0.0004854727
RMS gradient ... 0.0000549690
MAX gradient ... 0.0002112130
-------
TIMINGS
-------
Total SCF gradient time .... 1.132 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.057 sec ( 5.0%)
RI-J Coulomb gradient .... 0.254 sec ( 22.4%)
XC gradient .... 0.781 sec ( 69.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 26
Number of internal coordinates .... 112
Current Energy .... -389.820773995 Eh
Current gradient norm .... 0.000485473 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 .... 0.999940993
Lowest eigenvalues of augmented Hessian:
-0.000001321 0.002902811 0.010161435 0.012291769 0.013366099
Length of the computed step .... 0.010863888
The final length of the internal step .... 0.010863888
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0010265409
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0033785329 RMS(Int)= 0.0010266016
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000661
Previously predicted energy change .... -0.000001994
Actually observed energy change .... -0.000002626
Ratio of predicted to observed change .... 1.317130574
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000026262 0.0000050000 YES
RMS gradient 0.0000323740 0.0001000000 YES
MAX gradient 0.0000874545 0.0003000000 YES
RMS step 0.0010265409 0.0020000000 YES
MAX step 0.0032347398 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.04
Max(Dihed) 0.19 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) 1.5039 0.000025 0.0000 1.5039
2. B(C 2,C 1) 1.5271 -0.000011 0.0001 1.5272
3. B(C 3,C 2) 1.5416 0.000006 0.0000 1.5417
4. B(C 4,C 3) 1.5082 0.000014 0.0000 1.5082
5. B(C 5,C 4) 1.3443 0.000007 0.0000 1.3443
6. B(C 6,C 3) 1.5582 0.000079 0.0000 1.5582
7. B(C 7,C 6) 1.5028 0.000023 -0.0000 1.5027
8. B(C 8,C 7) 1.3448 0.000020 0.0000 1.3448
9. B(C 9,C 0) 1.3451 0.000013 0.0001 1.3452
10. B(H 10,C 0) 1.1060 0.000000 0.0000 1.1060
11. B(H 11,C 1) 1.1158 0.000009 -0.0000 1.1158
12. B(H 12,C 1) 1.1147 -0.000007 0.0000 1.1147
13. B(H 13,C 2) 1.1121 0.000004 -0.0000 1.1121
14. B(H 14,C 2) 1.1122 -0.000003 0.0000 1.1122
15. B(H 15,C 3) 1.1133 -0.000021 0.0000 1.1134
16. B(H 16,C 4) 1.1066 -0.000015 0.0000 1.1066
17. B(H 17,C 5) 1.1014 0.000011 -0.0000 1.1014
18. B(H 18,C 5) 1.1035 -0.000005 0.0000 1.1036
19. B(H 19,C 6) 1.1123 -0.000001 -0.0000 1.1123
20. B(H 20,C 6) 1.1113 0.000006 -0.0000 1.1113
21. B(H 21,C 7) 1.1057 0.000001 0.0000 1.1057
22. B(H 22,C 8) 1.1014 0.000005 0.0000 1.1014
23. B(H 23,C 8) 1.1035 -0.000002 0.0000 1.1035
24. B(H 24,C 9) 1.1010 0.000002 -0.0000 1.1010
25. B(H 25,C 9) 1.1017 -0.000003 0.0000 1.1017
26. A(C 1,C 0,C 9) 126.82 -0.000044 0.01 126.83
27. A(C 9,C 0,H 10) 118.24 -0.000006 -0.00 118.24
28. A(C 1,C 0,H 10) 114.94 0.000050 -0.01 114.93
29. A(C 0,C 1,C 2) 116.15 -0.000016 0.01 116.16
30. A(C 2,C 1,H 12) 109.63 0.000055 -0.02 109.61
31. A(C 0,C 1,H 12) 108.57 -0.000028 0.00 108.57
32. A(C 0,C 1,H 11) 108.49 0.000039 -0.01 108.47
33. A(C 2,C 1,H 11) 109.55 -0.000050 0.02 109.57
34. A(H 11,C 1,H 12) 103.72 0.000003 0.01 103.72
35. A(H 13,C 2,H 14) 105.61 -0.000009 0.01 105.63
36. A(C 1,C 2,C 3) 113.73 0.000015 -0.01 113.72
37. A(C 3,C 2,H 13) 108.97 0.000038 -0.01 108.96
38. A(C 1,C 2,H 13) 109.90 -0.000072 0.03 109.93
39. A(C 1,C 2,H 14) 109.68 0.000068 -0.03 109.65
40. A(C 3,C 2,H 14) 108.63 -0.000042 0.01 108.64
41. A(C 2,C 3,C 4) 111.56 -0.000012 0.03 111.58
42. A(C 4,C 3,C 6) 111.72 -0.000032 0.02 111.74
43. A(C 6,C 3,H 15) 106.41 0.000007 -0.01 106.40
44. A(C 4,C 3,H 15) 107.67 0.000059 -0.03 107.63
45. A(C 2,C 3,H 15) 108.23 0.000001 -0.01 108.21
46. A(C 2,C 3,C 6) 111.01 -0.000018 0.02 111.02
47. A(C 5,C 4,H 16) 118.83 0.000082 -0.03 118.80
48. A(C 3,C 4,H 16) 115.77 -0.000065 0.03 115.80
49. A(C 3,C 4,C 5) 125.40 -0.000017 -0.00 125.40
50. A(H 17,C 5,H 18) 116.95 -0.000040 0.02 116.97
51. A(C 4,C 5,H 18) 121.30 0.000065 -0.03 121.27
52. A(C 4,C 5,H 17) 121.74 -0.000024 0.01 121.75
53. A(C 7,C 6,H 19) 109.19 -0.000055 0.01 109.21
54. A(C 3,C 6,H 19) 107.71 0.000087 -0.04 107.68
55. A(C 3,C 6,C 7) 114.91 -0.000002 -0.00 114.91
56. A(H 19,C 6,H 20) 107.01 -0.000012 0.01 107.03
57. A(C 7,C 6,H 20) 109.45 0.000014 0.00 109.45
58. A(C 3,C 6,H 20) 108.27 -0.000033 0.01 108.28
59. A(C 8,C 7,H 21) 118.49 -0.000036 0.01 118.50
60. A(C 6,C 7,H 21) 116.35 0.000051 -0.01 116.34
61. A(C 6,C 7,C 8) 125.16 -0.000016 -0.00 125.16
62. A(H 22,C 8,H 23) 116.99 0.000017 -0.01 116.98
63. A(C 7,C 8,H 23) 121.32 0.000042 -0.01 121.31
64. A(C 7,C 8,H 22) 121.69 -0.000058 0.02 121.71
65. A(H 24,C 9,H 25) 116.66 0.000004 -0.00 116.66
66. A(C 0,C 9,H 25) 122.30 0.000060 -0.03 122.27
67. A(C 0,C 9,H 24) 121.04 -0.000065 0.03 121.07
68. D(H 11,C 1,C 0,H 10) 54.90 0.000012 0.04 54.95
69. D(H 11,C 1,C 0,C 9) -125.33 0.000002 0.06 -125.27
70. D(C 2,C 1,C 0,C 9) -1.47 -0.000045 0.08 -1.38
71. D(C 2,C 1,C 0,H 10) 178.77 -0.000035 0.07 178.84
72. D(H 12,C 1,C 0,C 9) 122.58 -0.000007 0.06 122.64
73. D(C 3,C 2,C 1,H 11) -56.61 -0.000001 0.01 -56.60
74. D(C 3,C 2,C 1,C 0) -179.93 0.000000 0.01 -179.92
75. D(H 13,C 2,C 1,H 11) -179.07 -0.000007 0.01 -179.06
76. D(H 13,C 2,C 1,C 0) 57.61 -0.000006 0.01 57.62
77. D(H 13,C 2,C 1,H 12) -65.88 -0.000001 0.02 -65.86
78. D(C 3,C 2,C 1,H 12) 56.58 0.000005 0.02 56.60
79. D(C 4,C 3,C 2,H 14) 175.31 -0.000066 0.14 175.45
80. D(C 4,C 3,C 2,C 1) -62.26 0.000001 0.10 -62.16
81. D(C 6,C 3,C 2,C 1) 172.44 0.000066 0.05 172.49
82. D(C 4,C 3,C 2,H 13) 60.72 -0.000053 0.13 60.84
83. D(C 6,C 3,C 2,H 14) 50.01 -0.000002 0.09 50.10
84. D(C 6,C 3,C 2,H 13) -64.59 0.000011 0.08 -64.51
85. D(H 16,C 4,C 3,C 6) 69.28 -0.000038 0.15 69.43
86. D(H 16,C 4,C 3,C 2) -55.63 0.000018 0.10 -55.53
87. D(C 5,C 4,C 3,H 15) 5.64 -0.000015 0.16 5.80
88. D(C 5,C 4,C 3,C 6) -110.85 -0.000041 0.19 -110.66
89. D(C 5,C 4,C 3,C 2) 124.24 0.000016 0.13 124.38
90. D(H 18,C 5,C 4,H 16) 179.43 -0.000001 0.00 179.43
91. D(H 18,C 5,C 4,C 3) -0.44 0.000002 -0.04 -0.48
92. D(H 17,C 5,C 4,H 16) -0.60 -0.000003 0.01 -0.59
93. D(H 17,C 5,C 4,C 3) 179.53 0.000000 -0.03 179.51
94. D(H 19,C 6,C 3,C 2) -174.58 -0.000029 0.13 -174.45
95. D(C 7,C 6,C 3,H 15) -178.97 -0.000028 0.13 -178.84
96. D(C 7,C 6,C 3,C 4) -61.72 0.000030 0.09 -61.63
97. D(H 19,C 6,C 3,C 4) 60.21 0.000024 0.08 60.28
98. D(C 7,C 6,C 3,C 2) 63.49 -0.000023 0.14 63.63
99. D(H 19,C 6,C 3,H 15) -57.04 -0.000034 0.12 -56.93
100. D(H 21,C 7,C 6,H 19) -55.09 -0.000036 0.14 -54.95
101. D(H 21,C 7,C 6,C 3) 66.03 0.000035 0.10 66.13
102. D(C 8,C 7,C 6,H 20) 8.13 -0.000006 0.14 8.27
103. D(C 8,C 7,C 6,H 19) 124.97 -0.000044 0.17 125.14
104. D(C 8,C 7,C 6,C 3) -113.91 0.000028 0.13 -113.78
105. D(H 23,C 8,C 7,H 21) 179.74 -0.000003 0.01 179.75
106. D(H 23,C 8,C 7,C 6) -0.32 0.000004 -0.02 -0.34
107. D(H 22,C 8,C 7,H 21) 0.16 -0.000005 0.02 0.18
108. D(H 22,C 8,C 7,C 6) -179.90 0.000002 -0.01 -179.91
109. D(H 25,C 9,C 0,H 10) 179.96 0.000011 -0.01 179.95
110. D(H 25,C 9,C 0,C 1) 0.21 0.000021 -0.03 0.18
111. D(H 24,C 9,C 0,H 10) 0.04 0.000002 -0.00 0.04
112. D(H 24,C 9,C 0,C 1) -179.72 0.000013 -0.02 -179.74
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.600 %)
Internal coordinates : 0.000 s ( 0.686 %)
B/P matrices and projection : 0.001 s (42.126 %)
Hessian update/contruction : 0.000 s ( 9.174 %)
Making the step : 0.001 s (30.323 %)
Converting the step to Cartesian: 0.000 s ( 2.286 %)
Storing new data : 0.000 s ( 0.714 %)
Checking convergence : 0.000 s ( 0.972 %)
Final printing : 0.000 s (13.061 %)
Total time : 0.003 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 9 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.101141 -0.524119 -0.011337
C 1.718989 -0.896159 0.450258
C 0.628647 0.148166 0.220579
C -0.763909 -0.290049 0.716077
C -1.253879 -1.513613 -0.017114
C -1.640415 -2.664574 0.560055
C -1.784377 0.884051 0.625665
C -2.060651 1.376570 -0.766937
C -1.731802 2.592548 -1.237789
C 3.466893 0.615865 -0.624733
H 3.878534 -1.286474 0.182970
H 1.766113 -1.155133 1.534535
H 1.427657 -1.854910 -0.038170
H 0.565067 0.398259 -0.861166
H 0.905516 1.096472 0.731536
H -0.682465 -0.553310 1.794800
H -1.287465 -1.432857 -1.120273
H -1.996508 -3.520320 -0.034856
H -1.614587 -2.792903 1.655820
H -2.736057 0.540774 1.087960
H -1.405261 1.723919 1.246840
H -2.574222 0.669564 -1.444463
H -1.963631 2.895291 -2.271054
H -1.222123 3.335604 -0.600713
H 4.511336 0.788452 -0.927201
H 2.747464 1.418883 -0.851288
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.860307 -0.990441 -0.021423
1 C 6.0000 0 12.011 3.248418 -1.693495 0.850864
2 C 6.0000 0 12.011 1.187970 0.279993 0.416835
3 C 6.0000 0 12.011 -1.443580 -0.548114 1.353190
4 C 6.0000 0 12.011 -2.369489 -2.860313 -0.032341
5 C 6.0000 0 12.011 -3.099935 -5.035315 1.058351
6 C 6.0000 0 12.011 -3.371983 1.670615 1.182335
7 C 6.0000 0 12.011 -3.894067 2.601340 -1.449301
8 C 6.0000 0 12.011 -3.272632 4.899207 -2.339083
9 C 6.0000 0 12.011 6.551477 1.163816 -1.180574
10 H 1.0000 0 1.008 7.329366 -2.431083 0.345763
11 H 1.0000 0 1.008 3.337469 -2.182885 2.899851
12 H 1.0000 0 1.008 2.697881 -3.505271 -0.072132
13 H 1.0000 0 1.008 1.067822 0.752600 -1.627368
14 H 1.0000 0 1.008 1.711177 2.072031 1.382402
15 H 1.0000 0 1.008 -1.289672 -1.045604 3.391681
16 H 1.0000 0 1.008 -2.432955 -2.707707 -2.117009
17 H 1.0000 0 1.008 -3.772854 -6.652441 -0.065868
18 H 1.0000 0 1.008 -3.051126 -5.277822 3.129046
19 H 1.0000 0 1.008 -5.170398 1.021915 2.055947
20 H 1.0000 0 1.008 -2.655559 3.257735 2.356186
21 H 1.0000 0 1.008 -4.864575 1.265292 -2.729640
22 H 1.0000 0 1.008 -3.710724 5.471307 -4.291671
23 H 1.0000 0 1.008 -2.309477 6.303377 -1.135182
24 H 1.0000 0 1.008 8.525190 1.489958 -1.752156
25 H 1.0000 0 1.008 5.191955 2.681300 -1.608701
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503937245822 0.00000000 0.00000000
C 2 1 0 1.527158180843 116.15667310 0.00000000
C 3 2 1 1.541675197536 113.71542312 180.08369167
C 4 3 2 1.508226435525 111.57981346 297.84312967
C 5 4 3 1.344338592708 125.39855250 124.37853656
C 4 3 2 1.558216860442 111.02185824 172.48927370
C 7 4 3 1.502745010648 114.90555784 63.63290143
C 8 7 4 1.344785160917 125.16026398 246.22169187
C 1 2 3 1.345210799245 126.83155800 358.61854799
H 1 2 3 1.106019614401 114.93089696 178.83875617
H 2 1 3 1.115771224782 108.47335369 236.11001338
H 2 1 3 1.114737375257 108.57001762 124.02025028
H 3 2 1 1.112098197248 109.93127954 57.61880858
H 3 2 1 1.112212837639 109.64758417 301.91683343
H 4 3 2 1.113365392172 108.21220692 56.07813848
H 5 4 3 1.106620533478 115.80215151 304.46858258
H 6 5 4 1.101373186488 121.75395653 179.50692609
H 6 5 4 1.103555659457 121.27404989 359.52227258
H 7 4 3 1.112318254941 107.67775979 185.55012640
H 7 4 3 1.111289652496 108.27677980 300.94811413
H 8 7 4 1.105737116967 116.33738157 66.13330189
H 9 8 7 1.101378215694 121.70551814 180.08749611
H 9 8 7 1.103526509582 121.30941326 359.65896861
H 10 1 2 1.100970426326 121.06754328 180.26230311
H 10 1 2 1.101699492899 122.26997530 0.17854870
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842029517207 0.00000000 0.00000000
C 2 1 0 2.885910724972 116.15667310 0.00000000
C 3 2 1 2.913343910803 113.71542312 180.08369167
C 4 3 2 2.850134911083 111.57981346 297.84312967
C 5 4 3 2.540431771480 125.39855250 124.37853656
C 4 3 2 2.944603123494 111.02185824 172.48927370
C 7 4 3 2.839776519241 114.90555784 63.63290143
C 8 7 4 2.541275663093 125.16026398 246.22169187
C 1 2 3 2.542080002967 126.83155800 358.61854799
H 1 2 3 2.090074169964 114.93089696 178.83875617
H 2 1 3 2.108502042947 108.47335369 236.11001338
H 2 1 3 2.106548350482 108.57001762 124.02025028
H 3 2 1 2.101561026827 109.93127954 57.61880858
H 3 2 1 2.101777665768 109.64758417 301.91683343
H 4 3 2 2.103955678191 108.21220692 56.07813848
H 5 4 3 2.091209742447 115.80215151 304.46858258
H 6 5 4 2.081293693707 121.75395653 179.50692609
H 6 5 4 2.085417969913 121.27404989 359.52227258
H 7 4 3 2.101976875600 107.67775979 185.55012640
H 7 4 3 2.100033098677 108.27677980 300.94811413
H 8 7 4 2.089540327179 116.33738157 66.13330189
H 9 8 7 2.081303197528 121.70551814 180.08749611
H 9 8 7 2.085362884631 121.30941326 359.65896861
H 10 1 2 2.080532587304 121.06754328 180.26230311
H 10 1 2 2.081910323460 122.26997530 0.17854870
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
Atom 24H basis set group => 2
Atom 25H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
Atom 24H basis set group => 2
Atom 25H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 26
Number of basis functions ... 220
Number of shells ... 108
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 666
# of shells in Aux-J ... 230
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 108
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5886
Shell pairs after pre-screening ... 5218
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12825
la=0 lb=0: 1779 shell pairs
la=1 lb=0: 1992 shell pairs
la=1 lb=1: 576 shell pairs
la=2 lb=0: 534 shell pairs
la=2 lb=1: 293 shell pairs
la=2 lb=2: 44 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.26
MB left = 4085.74
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.272803585526 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.020e-03
Time for diagonalization ... 0.005 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.007 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 111154
Total number of batches ... 1751
Average number of points per batch ... 63
Average number of grid points per atom ... 4275
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 29.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 666
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 76
Basis Dimension Dim .... 220
Nuclear Repulsion ENuc .... 499.2728035855 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: 13.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -389.7968765306181922 0.00e+00 1.16e-04 9.75e-04 1.34e-04 0.2
*** Restarting incremental Fock matrix formation ***
2 -389.7968897502969412 -1.32e-05 6.05e-05 3.87e-04 1.32e-04 0.2
3 -389.7968911129979688 -1.36e-06 8.90e-06 8.22e-05 1.33e-05 0.2
4 -389.7968911014963851 1.15e-08 4.52e-06 5.66e-05 3.10e-05 0.2
5 -389.7968911155624028 -1.41e-08 5.16e-06 4.84e-05 9.58e-06 0.3
6 -389.7968911175191806 -1.96e-09 2.48e-06 1.74e-05 5.46e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79689111784455 Eh -10606.91265 eV
Components:
Nuclear Repulsion : 499.27280358552571 Eh 13585.90368 eV
Electronic Energy : -889.06969470337026 Eh -24192.81633 eV
One Electron Energy: -1513.88026658386320 Eh -41194.77636 eV
Two Electron Energy: 624.81057188049294 Eh 17001.96002 eV
Virial components:
Potential Energy : -774.72206978902159 Eh -21081.25927 eV
Kinetic Energy : 384.92517867117709 Eh 10474.34662 eV
Virial Ratio : 2.01265625819409
DFT components:
N(Alpha) : 38.000110294321 electrons
N(Beta) : 38.000110294321 electrons
N(Total) : 76.000220588643 electrons
E(X) : -56.958463339706 Eh
E(C) : -2.470137277719 Eh
E(XC) : -59.428600617424 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.9568e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7450e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.4751e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2715e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.4616e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.1128e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.909887 -269.6617
1 2.0000 -9.903498 -269.4879
2 2.0000 -9.902671 -269.4654
3 2.0000 -9.902398 -269.4580
4 2.0000 -9.898355 -269.3479
5 2.0000 -9.898005 -269.3384
6 2.0000 -9.895600 -269.2730
7 2.0000 -9.894991 -269.2564
8 2.0000 -9.893608 -269.2188
9 2.0000 -9.886356 -269.0214
10 2.0000 -0.749346 -20.3907
11 2.0000 -0.709741 -19.3130
12 2.0000 -0.689324 -18.7574
13 2.0000 -0.653378 -17.7793
14 2.0000 -0.624093 -16.9824
15 2.0000 -0.575737 -15.6666
16 2.0000 -0.537845 -14.6355
17 2.0000 -0.507703 -13.8153
18 2.0000 -0.472790 -12.8653
19 2.0000 -0.471308 -12.8249
20 2.0000 -0.423546 -11.5253
21 2.0000 -0.413263 -11.2455
22 2.0000 -0.410557 -11.1718
23 2.0000 -0.396964 -10.8019
24 2.0000 -0.381981 -10.3942
25 2.0000 -0.378019 -10.2864
26 2.0000 -0.351483 -9.5643
27 2.0000 -0.348394 -9.4803
28 2.0000 -0.337177 -9.1750
29 2.0000 -0.320297 -8.7157
30 2.0000 -0.312214 -8.4958
31 2.0000 -0.299120 -8.1395
32 2.0000 -0.285679 -7.7737
33 2.0000 -0.283372 -7.7109
34 2.0000 -0.278320 -7.5735
35 2.0000 -0.236971 -6.4483
36 2.0000 -0.224596 -6.1116
37 2.0000 -0.218435 -5.9439
38 0.0000 -0.028937 -0.7874
39 0.0000 -0.024764 -0.6739
40 0.0000 -0.013598 -0.3700
41 0.0000 0.038446 1.0462
42 0.0000 0.050422 1.3721
43 0.0000 0.054291 1.4773
44 0.0000 0.063628 1.7314
45 0.0000 0.075847 2.0639
46 0.0000 0.084539 2.3004
47 0.0000 0.087191 2.3726
48 0.0000 0.093286 2.5384
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.094041
1 C : 0.060323
2 C : -0.030911
3 C : -0.074397
4 C : -0.054292
5 C : -0.046014
6 C : 0.105198
7 C : -0.101434
8 C : -0.049465
9 C : -0.056022
10 H : 0.009376
11 H : 0.019310
12 H : 0.030520
13 H : 0.031561
14 H : 0.017195
15 H : 0.000794
16 H : 0.014072
17 H : 0.032226
18 H : 0.024817
19 H : 0.025568
20 H : 0.010087
21 H : 0.016267
22 H : 0.032148
23 H : 0.024392
24 H : 0.025977
25 H : 0.026744
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.178275 s : 3.178275
pz : 0.975333 p : 2.883210
px : 0.964550
py : 0.943327
dz2 : 0.004945 d : 0.032556
dxz : 0.004897
dyz : 0.004320
dx2y2 : 0.007095
dxy : 0.011299
1 C s : 2.945097 s : 2.945097
pz : 0.999077 p : 2.961589
px : 0.939917
py : 1.022595
dz2 : 0.007451 d : 0.032991
dxz : 0.005088
dyz : 0.004992
dx2y2 : 0.008276
dxy : 0.007184
2 C s : 3.046722 s : 3.046722
pz : 1.010042 p : 2.952085
px : 0.934638
py : 1.007404
dz2 : 0.007493 d : 0.032104
dxz : 0.004652
dyz : 0.005211
dx2y2 : 0.007342
dxy : 0.007406
3 C s : 3.084965 s : 3.084965
pz : 0.993027 p : 2.949020
px : 0.984280
py : 0.971713
dz2 : 0.009108 d : 0.040411
dxz : 0.005425
dyz : 0.006726
dx2y2 : 0.008956
dxy : 0.010196
4 C s : 3.179862 s : 3.179862
pz : 0.945036 p : 2.842461
px : 0.954842
py : 0.942582
dz2 : 0.009497 d : 0.031969
dxz : 0.002278
dyz : 0.007891
dx2y2 : 0.005803
dxy : 0.006501
5 C s : 3.124338 s : 3.124338
pz : 0.923408 p : 2.898787
px : 1.006602
py : 0.968778
dz2 : 0.006667 d : 0.022888
dxz : 0.001641
dyz : 0.007065
dx2y2 : 0.003634
dxy : 0.003881
6 C s : 2.965897 s : 2.965897
pz : 0.973258 p : 2.896886
px : 0.966597
py : 0.957031
dz2 : 0.006227 d : 0.032019
dxz : 0.006426
dyz : 0.007848
dx2y2 : 0.005368
dxy : 0.006148
7 C s : 3.179044 s : 3.179044
pz : 0.968594 p : 2.889981
px : 0.963808
py : 0.957579
dz2 : 0.006805 d : 0.032409
dxz : 0.005101
dyz : 0.010897
dx2y2 : 0.003869
dxy : 0.005737
8 C s : 3.126588 s : 3.126588
pz : 0.925890 p : 2.900038
px : 0.995795
py : 0.978353
dz2 : 0.004949 d : 0.022839
dxz : 0.001857
dyz : 0.007655
dx2y2 : 0.003507
dxy : 0.004872
9 C s : 3.126018 s : 3.126018
pz : 1.019093 p : 2.907353
px : 0.905410
py : 0.982850
dz2 : 0.002861 d : 0.022652
dxz : 0.002365
dyz : 0.003648
dx2y2 : 0.006367
dxy : 0.007410
10 H s : 0.968701 s : 0.968701
pz : 0.004763 p : 0.021924
px : 0.008580
py : 0.008581
11 H s : 0.958415 s : 0.958415
pz : 0.012702 p : 0.022276
px : 0.004279
py : 0.005295
12 H s : 0.946684 s : 0.946684
pz : 0.006962 p : 0.022796
px : 0.005079
py : 0.010755
13 H s : 0.946359 s : 0.946359
pz : 0.012713 p : 0.022080
px : 0.004154
py : 0.005213
14 H s : 0.961087 s : 0.961087
pz : 0.006752 p : 0.021718
px : 0.004533
py : 0.010434
15 H s : 0.978630 s : 0.978630
pz : 0.012392 p : 0.020575
px : 0.003810
py : 0.004373
16 H s : 0.963658 s : 0.963658
pz : 0.013661 p : 0.022270
px : 0.004659
py : 0.003950
17 H s : 0.944756 s : 0.944756
pz : 0.007057 p : 0.023018
px : 0.005944
py : 0.010016
18 H s : 0.952151 s : 0.952151
pz : 0.013624 p : 0.023032
px : 0.004926
py : 0.004481
19 H s : 0.952380 s : 0.952380
pz : 0.005947 p : 0.022052
px : 0.010716
py : 0.005390
20 H s : 0.968120 s : 0.968120
pz : 0.007019 p : 0.021793
px : 0.005517
py : 0.009258
21 H s : 0.961532 s : 0.961532
pz : 0.007444 p : 0.022201
px : 0.006742
py : 0.008015
22 H s : 0.944833 s : 0.944833
pz : 0.012679 p : 0.023019
px : 0.005314
py : 0.005026
23 H s : 0.952583 s : 0.952583
pz : 0.007499 p : 0.023024
px : 0.006880
py : 0.008646
24 H s : 0.950937 s : 0.950937
pz : 0.005671 p : 0.023086
px : 0.012803
py : 0.004612
25 H s : 0.949954 s : 0.949954
pz : 0.005393 p : 0.023302
px : 0.008614
py : 0.009296
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.032422
1 C : -0.050092
2 C : -0.036780
3 C : -0.036029
4 C : -0.026142
5 C : -0.070826
6 C : -0.032946
7 C : -0.034467
8 C : -0.070857
9 C : -0.083960
10 H : 0.028449
11 H : 0.037621
12 H : 0.040572
13 H : 0.028681
14 H : 0.027657
15 H : 0.029519
16 H : 0.028245
17 H : 0.028367
18 H : 0.024759
19 H : 0.038036
20 H : 0.030582
21 H : 0.028393
22 H : 0.028014
23 H : 0.024154
24 H : 0.027613
25 H : 0.023859
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.886004 s : 2.886004
pz : 0.977351 p : 3.061018
px : 1.024213
py : 1.059454
dz2 : 0.010223 d : 0.085400
dxz : 0.011747
dyz : 0.011385
dx2y2 : 0.021500
dxy : 0.030545
1 C s : 2.842085 s : 2.842085
pz : 1.052673 p : 3.121563
px : 1.023093
py : 1.045798
dz2 : 0.021001 d : 0.086444
dxz : 0.011646
dyz : 0.012110
dx2y2 : 0.021074
dxy : 0.020612
2 C s : 2.848956 s : 2.848956
pz : 1.064756 p : 3.104164
px : 1.000123
py : 1.039286
dz2 : 0.020625 d : 0.083659
dxz : 0.010374
dyz : 0.013006
dx2y2 : 0.018902
dxy : 0.020753
3 C s : 2.850296 s : 2.850296
pz : 1.049009 p : 3.084767
px : 1.016938
py : 1.018820
dz2 : 0.024414 d : 0.100966
dxz : 0.012033
dyz : 0.017087
dx2y2 : 0.020870
dxy : 0.026563
4 C s : 2.890743 s : 2.890743
pz : 1.049124 p : 3.050469
px : 0.949850
py : 1.051494
dz2 : 0.025316 d : 0.084931
dxz : 0.005577
dyz : 0.023934
dx2y2 : 0.014826
dxy : 0.015277
5 C s : 2.899037 s : 2.899037
pz : 1.046994 p : 3.107068
px : 1.003729
py : 1.056345
dz2 : 0.019508 d : 0.064721
dxz : 0.004224
dyz : 0.021464
dx2y2 : 0.009850
dxy : 0.009676
6 C s : 2.849598 s : 2.849598
pz : 1.037328 p : 3.098776
px : 1.036142
py : 1.025307
dz2 : 0.018204 d : 0.084572
dxz : 0.015548
dyz : 0.019811
dx2y2 : 0.012502
dxy : 0.018508
7 C s : 2.888164 s : 2.888164
pz : 1.028131 p : 3.061328
px : 0.966313
py : 1.066884
dz2 : 0.018972 d : 0.084975
dxz : 0.011252
dyz : 0.030185
dx2y2 : 0.010675
dxy : 0.013891
8 C s : 2.899598 s : 2.899598
pz : 1.038157 p : 3.106685
px : 1.007061
py : 1.061467
dz2 : 0.014748 d : 0.064574
dxz : 0.004962
dyz : 0.022975
dx2y2 : 0.009750
dxy : 0.012139
9 C s : 2.894936 s : 2.894936
pz : 1.024856 p : 3.124844
px : 1.039394
py : 1.060595
dz2 : 0.006430 d : 0.064180
dxz : 0.006845
dyz : 0.010139
dx2y2 : 0.019218
dxy : 0.021548
10 H s : 0.906269 s : 0.906269
pz : 0.013737 p : 0.065282
px : 0.026905
py : 0.024640
11 H s : 0.898355 s : 0.898355
pz : 0.037617 p : 0.064024
px : 0.012204
py : 0.014203
12 H s : 0.893856 s : 0.893856
pz : 0.017810 p : 0.065572
px : 0.014643
py : 0.033120
13 H s : 0.905027 s : 0.905027
pz : 0.039479 p : 0.066292
px : 0.012754
py : 0.014058
14 H s : 0.907315 s : 0.907315
pz : 0.018057 p : 0.065027
px : 0.014297
py : 0.032674
15 H s : 0.905935 s : 0.905935
pz : 0.038340 p : 0.064546
px : 0.012492
py : 0.013714
16 H s : 0.905338 s : 0.905338
pz : 0.041623 p : 0.066416
px : 0.013163
py : 0.011630
17 H s : 0.904770 s : 0.904770
pz : 0.020527 p : 0.066862
px : 0.017358
py : 0.028977
18 H s : 0.908624 s : 0.908624
pz : 0.041416 p : 0.066618
px : 0.014053
py : 0.011148
19 H s : 0.897226 s : 0.897226
pz : 0.016802 p : 0.064738
px : 0.033108
py : 0.014828
20 H s : 0.905432 s : 0.905432
pz : 0.020347 p : 0.063986
px : 0.015099
py : 0.028539
21 H s : 0.905506 s : 0.905506
pz : 0.023491 p : 0.066102
px : 0.019513
py : 0.023097
22 H s : 0.905221 s : 0.905221
pz : 0.038425 p : 0.066765
px : 0.015356
py : 0.012984
23 H s : 0.909262 s : 0.909262
pz : 0.022025 p : 0.066583
px : 0.020384
py : 0.024174
24 H s : 0.905476 s : 0.905476
pz : 0.016266 p : 0.066912
px : 0.038583
py : 0.012063
25 H s : 0.907838 s : 0.907838
pz : 0.015532 p : 0.068304
px : 0.025552
py : 0.027220
*****************************
* 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 6.0940 6.0000 -0.0940 4.0968 4.0968 -0.0000
1 C 5.9397 6.0000 0.0603 3.9662 3.9662 -0.0000
2 C 6.0309 6.0000 -0.0309 4.0434 4.0434 0.0000
3 C 6.0744 6.0000 -0.0744 4.0553 4.0553 0.0000
4 C 6.0543 6.0000 -0.0543 4.0418 4.0418 -0.0000
5 C 6.0460 6.0000 -0.0460 3.9299 3.9299 -0.0000
6 C 5.8948 6.0000 0.1052 3.9334 3.9334 0.0000
7 C 6.1014 6.0000 -0.1014 4.1102 4.1102 -0.0000
8 C 6.0495 6.0000 -0.0495 3.9386 3.9386 -0.0000
9 C 6.0560 6.0000 -0.0560 3.9529 3.9529 0.0000
10 H 0.9906 1.0000 0.0094 0.9784 0.9784 -0.0000
11 H 0.9807 1.0000 0.0193 0.9827 0.9827 -0.0000
12 H 0.9695 1.0000 0.0305 0.9980 0.9980 0.0000
13 H 0.9684 1.0000 0.0316 0.9973 0.9973 0.0000
14 H 0.9828 1.0000 0.0172 0.9855 0.9855 0.0000
15 H 0.9992 1.0000 0.0008 0.9846 0.9846 -0.0000
16 H 0.9859 1.0000 0.0141 0.9899 0.9899 -0.0000
17 H 0.9678 1.0000 0.0322 0.9742 0.9742 -0.0000
18 H 0.9752 1.0000 0.0248 0.9855 0.9855 -0.0000
19 H 0.9744 1.0000 0.0256 0.9818 0.9818 0.0000
20 H 0.9899 1.0000 0.0101 0.9927 0.9927 0.0000
21 H 0.9837 1.0000 0.0163 0.9866 0.9866 -0.0000
22 H 0.9679 1.0000 0.0321 0.9744 0.9744 -0.0000
23 H 0.9756 1.0000 0.0244 0.9857 0.9857 -0.0000
24 H 0.9740 1.0000 0.0260 0.9728 0.9728 0.0000
25 H 0.9733 1.0000 0.0267 0.9887 0.9887 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0532 B( 0-C , 9-C ) : 2.0109 B( 0-C , 10-H ) : 0.9502
B( 1-C , 2-C ) : 1.1064 B( 1-C , 11-H ) : 0.9074 B( 1-C , 12-H ) : 0.9018
B( 2-C , 3-C ) : 1.0341 B( 2-C , 13-H ) : 0.9190 B( 2-C , 14-H ) : 0.9214
B( 3-C , 4-C ) : 1.0222 B( 3-C , 6-C ) : 1.0384 B( 3-C , 15-H ) : 0.8980
B( 4-C , 5-C ) : 1.9908 B( 4-C , 16-H ) : 0.9469 B( 5-C , 17-H ) : 0.9429
B( 5-C , 18-H ) : 0.9425 B( 6-C , 7-C ) : 1.0645 B( 6-C , 19-H ) : 0.9104
B( 6-C , 20-H ) : 0.9212 B( 7-C , 8-C ) : 1.9949 B( 7-C , 21-H ) : 0.9509
B( 8-C , 22-H ) : 0.9449 B( 8-C , 23-H ) : 0.9439 B( 9-C , 24-H ) : 0.9409
B( 9-C , 25-H ) : 0.9327
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.878 sec
Sum of individual times .... 1.712 sec ( 91.1%)
SCF preparation .... 0.454 sec ( 24.2%)
Fock matrix formation .... 0.946 sec ( 50.4%)
Startup .... 0.002 sec ( 0.3% of F)
Split-RI-J .... 0.371 sec ( 39.3% of F)
XC integration .... 0.673 sec ( 71.1% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.227 sec ( 33.7% of XC)
Density eval. .... 0.131 sec ( 19.4% of XC)
XC-Functional eval. .... 0.036 sec ( 5.3% of XC)
XC-Potential eval. .... 0.147 sec ( 21.8% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.012 sec ( 0.6%)
Total Energy calculation .... 0.010 sec ( 0.5%)
Population analysis .... 0.041 sec ( 2.2%)
Orbital Transformation .... 0.011 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.013 sec ( 0.7%)
SOSCF solution .... 0.226 sec ( 12.0%)
Finished LeanSCF after 1.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.023883702
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.820774820111
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 26
Number of basis functions ... 220
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.048742 -0.041408 -0.013015
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -389.7968911178445524 Eh
Basis : AO
X Y Z
Electronic contribution: -0.802587340 -0.693870880 -0.058146113
Nuclear contribution : 0.686796303 0.583455883 0.183385276
-----------------------------------------
Total Dipole Moment : -0.115791037 -0.110414996 0.125239163
-----------------------------------------
Magnitude (a.u.) : 0.203184358
Magnitude (Debye) : 0.516453596
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.046223 0.027582 0.018839
Rotational constants in MHz : 1385.716388 826.878786 564.778304
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.093006 -0.162492 0.078931
x,y,z [Debye]: -0.236403 -0.413022 0.200626
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 11.5 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 ... 60.825 sec (= 1.014 min)
Startup calculation ... 12.628 sec (= 0.210 min) 20.8 %
SCF iterations ... 31.169 sec (= 0.519 min) 51.2 %
Property calculations ... 0.625 sec (= 0.010 min) 1.0 %
SCF Gradient evaluation ... 16.364 sec (= 0.273 min) 26.9 %
Geometry relaxation ... 0.039 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 7 seconds 78 msec
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