kilian/nmrproject
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
Files
ef503564d569ae5577bbadcfa7ddc30fecb6fbd2
nmrproject/Butadien/p_{0,14}/orca_opt.out
T

8833 lines
452 KiB
Plaintext
Raw Blame History

*****************
* O R C A *
*****************
#,
###
####
#####
######
########,
,,################,,,,,
,,#################################,,
,,##########################################,,
,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 13:57:34 2026
* Host name: algochem-pc1
* Process ID: 62008
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,14}
***********************************
***************************************
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) 1.3360 0.761993
2. B(C 2,C 1) 1.4886 0.434974
3. B(C 3,C 2) 1.4889 0.434403
4. B(C 4,C 3) 1.3191 0.810653
5. B(C 5,C 2) 1.5189 0.389164
6. B(C 6,C 5) 1.5133 0.397182
7. B(C 7,C 6) 1.4909 0.431260
8. B(C 8,C 7) 1.4902 0.432362
9. B(C 9,C 8) 1.3308 0.776717
10. B(H 10,C 0) 1.0921 0.357369
11. B(H 11,C 0) 1.0872 0.363772
12. B(H 12,C 1) 1.0848 0.367007
13. B(H 13,C 2) 1.1096 0.335040
14. B(H 14,C 3) 1.0848 0.366996
15. B(H 15,C 4) 1.0775 0.376989
16. B(H 16,C 4) 1.0849 0.366935
17. B(H 17,C 5) 1.1012 0.345572
18. B(H 18,C 5) 1.1067 0.338716
19. B(H 19,C 6) 1.1285 0.312635
20. B(H 20,C 6) 1.1041 0.341876
21. B(H 21,C 7) 1.1098 0.334834
22. B(H 22,C 7) 1.1170 0.326148
23. B(H 23,C 8) 1.0849 0.366904
24. B(H 24,C 9) 1.0861 0.365247
25. B(H 25,C 9) 1.0821 0.370753
26. A(H 10,C 0,H 11) 120.3485 0.290955
27. A(C 1,C 0,H 11) 117.0291 0.366155
28. A(C 1,C 0,H 10) 122.6223 0.365043
29. A(C 0,C 1,H 12) 120.9920 0.366711
30. A(C 0,C 1,C 2) 122.2473 0.422682
31. A(C 2,C 1,H 12) 116.7607 0.333614
32. A(C 1,C 2,H 13) 111.9127 0.328621
33. A(C 1,C 2,C 3) 105.1178 0.382828
34. A(C 3,C 2,C 5) 111.1907 0.375520
35. A(C 5,C 2,H 13) 110.8628 0.322660
36. A(C 1,C 2,C 5) 110.2139 0.375605
37. A(C 3,C 2,H 13) 107.3775 0.328549
38. A(C 2,C 3,C 4) 121.7218 0.427290
39. A(C 4,C 3,H 14) 121.8895 0.370627
40. A(C 2,C 3,H 14) 116.3887 0.333540
41. A(H 15,C 4,H 16) 121.1729 0.293814
42. A(C 3,C 4,H 16) 118.8576 0.370616
43. A(C 3,C 4,H 15) 119.9694 0.372345
44. A(H 17,C 5,H 18) 113.1969 0.286215
45. A(C 6,C 5,H 18) 107.6336 0.324322
46. A(C 2,C 5,H 18) 107.8961 0.323238
47. A(C 6,C 5,H 17) 106.9395 0.325392
48. A(C 2,C 5,C 6) 111.2269 0.369769
49. A(C 2,C 5,H 17) 109.9623 0.324303
50. A(C 5,C 6,H 20) 111.8897 0.324817
51. A(C 7,C 6,H 19) 105.7145 0.324439
52. A(C 5,C 6,H 19) 109.4984 0.320093
53. A(C 5,C 6,C 7) 113.2044 0.376373
54. A(H 19,C 6,H 20) 104.0513 0.282200
55. A(C 7,C 6,H 20) 111.8590 0.329252
56. A(H 21,C 7,H 22) 106.9228 0.283143
57. A(C 8,C 7,H 22) 108.7806 0.326842
58. A(C 6,C 7,H 22) 109.2491 0.326704
59. A(C 8,C 7,H 21) 111.7835 0.328261
60. A(C 6,C 7,H 21) 107.0963 0.328123
61. A(C 6,C 7,C 8) 112.8186 0.381946
62. A(C 9,C 8,H 23) 122.5096 0.367898
63. A(C 7,C 8,H 23) 116.5154 0.333266
64. A(C 7,C 8,C 9) 120.9750 0.423674
65. A(H 24,C 9,H 25) 124.3639 0.292829
66. A(C 8,C 9,H 25) 118.7062 0.368558
67. A(C 8,C 9,H 24) 116.9298 0.367613
68. D(C 2,C 1,C 0,H 10) -179.9996 0.041537
69. D(H 12,C 1,C 0,H 11) -179.9990 0.041537
70. D(H 12,C 1,C 0,H 10) 0.0002 0.041537
71. D(C 2,C 1,C 0,H 11) 0.0012 0.041537
72. D(C 3,C 2,C 1,H 12) 59.9018 0.013967
73. D(C 5,C 2,C 1,C 0) 120.0022 0.013967
74. D(C 3,C 2,C 1,C 0) -120.0984 0.013967
75. D(H 13,C 2,C 1,C 0) -3.8582 0.013967
76. D(C 5,C 2,C 1,H 12) -59.9977 0.013967
77. D(H 14,C 3,C 2,C 5) 179.9970 0.013931
78. D(H 14,C 3,C 2,C 1) 60.7480 0.013931
79. D(C 4,C 3,C 2,H 13) 121.4327 0.013931
80. D(C 4,C 3,C 2,C 5) -0.0038 0.013931
81. D(C 4,C 3,C 2,C 1) -119.2527 0.013931
82. D(H 15,C 4,C 3,C 2) -0.0001 0.047624
83. D(H 16,C 4,C 3,H 14) 0.0004 0.047624
84. D(H 16,C 4,C 3,C 2) -179.9989 0.047624
85. D(H 15,C 4,C 3,H 14) 179.9992 0.047624
86. D(H 17,C 5,C 2,H 13) -53.7972 0.012043
87. D(H 17,C 5,C 2,C 3) 65.5799 0.012043
88. D(H 17,C 5,C 2,C 1) -178.2635 0.012043
89. D(C 6,C 5,C 2,H 13) 64.4730 0.012043
90. D(C 6,C 5,C 2,C 3) -176.1499 0.012043
91. D(C 6,C 5,C 2,C 1) -59.9933 0.012043
92. D(H 19,C 6,C 5,H 18) -60.3540 0.012523
93. D(H 19,C 6,C 5,H 17) 177.7167 0.012523
94. D(H 19,C 6,C 5,C 2) 57.6397 0.012523
95. D(C 7,C 6,C 5,H 18) -178.0257 0.012523
96. D(C 7,C 6,C 5,H 17) 60.0451 0.012523
97. D(C 7,C 6,C 5,C 2) -60.0320 0.012523
98. D(C 8,C 7,C 6,C 5) -59.9956 0.014701
99. D(H 21,C 7,C 6,H 20) -55.8861 0.014701
100. D(H 21,C 7,C 6,H 19) 56.7346 0.014701
101. D(H 21,C 7,C 6,C 5) 176.5941 0.014701
102. D(C 8,C 7,C 6,H 20) 67.5241 0.014701
103. D(C 8,C 7,C 6,H 19) -179.8551 0.014701
104. D(H 23,C 8,C 7,H 21) -179.2305 0.013803
105. D(H 23,C 8,C 7,C 6) 59.9983 0.013803
106. D(C 9,C 8,C 7,H 22) 118.6091 0.013803
107. D(C 9,C 8,C 7,H 21) 0.7699 0.013803
108. D(C 9,C 8,C 7,C 6) -120.0012 0.013803
109. D(H 25,C 9,C 8,H 23) -0.0025 0.043325
110. D(H 25,C 9,C 8,C 7) 179.9970 0.043325
111. D(H 24,C 9,C 8,H 23) -179.9996 0.043325
112. D(H 24,C 9,C 8,C 7) -0.0000 0.043325
-----------------------------------------------------------------
Number of atoms .... 26
Number of degrees of freedom .... 112
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.013521 2.070659 -0.181824
C -1.966744 0.873268 0.408823
C -1.148165 -0.246972 -0.130488
C -2.121555 -1.337005 -0.415567
C -2.042970 -2.510699 0.181362
C -0.117824 -0.685487 0.895705
C 0.814701 0.450650 1.255880
C 1.575862 0.978690 0.087707
C 2.431124 -0.055530 -0.560108
C 3.750402 0.099100 -0.640730
H -2.611857 2.896671 0.208458
H -1.422523 2.199356 -1.085287
H -2.531297 0.674251 1.313546
H -0.660470 0.021267 -1.090431
H -2.897533 -1.113243 -1.139900
H -1.259113 -2.699633 0.896155
H -2.777016 -3.271770 -0.061364
H 0.505547 -1.493091 0.481160
H -0.658036 -0.980214 1.815495
H 0.213544 1.321503 1.647904
H 1.481392 0.185673 2.095182
H 2.174495 1.839844 0.450631
H 0.858216 1.377682 -0.669514
H 1.921045 -0.927655 -0.955375
H 4.166135 1.007627 -0.214775
H 4.336164 -0.674943 -1.118854
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -3.805003 3.912978 -0.343598
1 C 6.0000 0 12.011 -3.716608 1.650237 0.772564
2 C 6.0000 0 12.011 -2.169717 -0.466709 -0.246587
3 C 6.0000 0 12.011 -4.009158 -2.526573 -0.785308
4 C 6.0000 0 12.011 -3.860654 -4.744534 0.342725
5 C 6.0000 0 12.011 -0.222655 -1.295383 1.692637
6 C 6.0000 0 12.011 1.539562 0.851605 2.373269
7 C 6.0000 0 12.011 2.977948 1.849456 0.165742
8 C 6.0000 0 12.011 4.594159 -0.104936 -1.058451
9 C 6.0000 0 12.011 7.087233 0.187272 -1.210804
10 H 1.0000 0 1.008 -4.935694 5.473915 0.393929
11 H 1.0000 0 1.008 -2.688179 4.156181 -2.050895
12 H 1.0000 0 1.008 -4.783458 1.274150 2.482242
13 H 1.0000 0 1.008 -1.248107 0.040189 -2.060616
14 H 1.0000 0 1.008 -5.475544 -2.103724 -2.154099
15 H 1.0000 0 1.008 -2.379379 -5.101567 1.693488
16 H 1.0000 0 1.008 -5.247800 -6.182749 -0.115961
17 H 1.0000 0 1.008 0.955345 -2.821533 0.909261
18 H 1.0000 0 1.008 -1.243508 -1.852336 3.430788
19 H 1.0000 0 1.008 0.403540 2.497279 3.114087
20 H 1.0000 0 1.008 2.799425 0.350871 3.959320
21 H 1.0000 0 1.008 4.109200 3.476801 0.851569
22 H 1.0000 0 1.008 1.621793 2.603442 -1.265198
23 H 1.0000 0 1.008 3.630249 -1.753014 -1.805397
24 H 1.0000 0 1.008 7.872854 1.904139 -0.405866
25 H 1.0000 0 1.008 8.194162 -1.275457 -2.114328
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.335963013417 0.00000000 0.00000000
C 2 1 0 1.488578379381 122.24734304 0.00000000
C 3 2 1 1.488935884929 105.11784878 239.90162978
C 4 3 2 1.319112367807 121.72175245 240.74727229
C 3 2 1 1.518871309478 110.21391506 120.00215255
C 6 3 2 1.513319592492 111.22692547 300.00674863
C 7 6 3 1.490912629046 113.20437217 299.96803134
C 8 7 6 1.490217558368 112.81864716 300.00439123
C 9 8 7 1.330753465172 120.97495162 239.99878453
H 1 2 3 1.092072265266 122.62234973 180.00040059
H 1 2 3 1.087238219611 117.02911058 0.00000000
H 2 1 3 1.084827895487 120.99195179 179.99981356
H 3 2 1 1.109634686460 111.91269500 356.14180202
H 4 3 2 1.084836201469 116.38874282 60.74799627
H 5 4 3 1.077523496567 119.96944670 0.00000000
H 5 4 3 1.084881794590 118.85761695 180.00113193
H 6 3 2 1.101209871678 109.96232704 181.73651929
H 6 3 2 1.106664652717 107.89612210 57.84171086
H 7 6 3 1.128475743131 109.49839181 57.63969149
H 7 6 3 1.104136561850 111.88972174 172.46433127
H 8 7 6 1.109802464487 107.09627813 176.59414705
H 8 7 6 1.116957492576 109.24910675 61.12811640
H 9 8 7 1.084904882077 116.51544685 59.99834359
H 10 9 8 1.086136685249 116.92984942 0.00000000
H 10 9 8 1.082063882527 118.70622447 179.99699252
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.524604220407 0.00000000 0.00000000
C 2 1 0 2.813005465907 122.24734304 0.00000000
C 3 2 1 2.813681053484 105.11784878 239.90162978
C 4 3 2 2.492761115024 121.72175245 240.74727229
C 3 2 1 2.870250807584 110.21391506 120.00215255
C 6 3 2 2.859759582906 111.22692547 300.00674863
C 7 6 3 2.817416558502 113.20437217 299.96803134
C 8 7 6 2.816103065277 112.81864716 300.00439123
C 9 8 7 2.514759600942 120.97495162 239.99878453
H 1 2 3 2.063717499804 122.62234973 180.00040059
H 1 2 3 2.054582477396 117.02911058 0.00000000
H 2 1 3 2.050027624909 120.99195179 179.99981356
H 3 2 1 2.096905666109 111.91269500 356.14180202
H 4 3 2 2.050043320939 116.38874282 60.74799627
H 5 4 3 2.036224311377 119.96944670 0.00000000
H 5 4 3 2.050129479452 118.85761695 180.00113193
H 6 3 2 2.080985073443 109.96232704 181.73651929
H 6 3 2 2.091293115726 107.89612210 57.84171086
H 7 6 3 2.132510103290 109.49839181 57.63969149
H 7 6 3 2.086515716346 111.88972174 172.46433127
H 8 7 6 2.097222720631 107.09627813 176.59414705
H 8 7 6 2.110743764199 109.24910675 61.12811640
H 9 8 7 2.050173108480 116.51544685 59.99834359
H 10 9 8 2.052500879125 116.92984942 0.00000000
H 10 9 8 2.044804397383 118.70622447 179.99699252
---------------------
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 ... 5331
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 13197
la=0 lb=0: 1800 shell pairs
la=1 lb=0: 2021 shell pairs
la=1 lb=1: 595 shell pairs
la=2 lb=0: 552 shell pairs
la=2 lb=1: 316 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.04
MB left = 4085.96
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= 516.916541673387 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.666e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.002 sec
Total time needed ... 0.007 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 110863
Total number of batches ... 1746
Average number of points per batch ... 63
Average number of grid points per atom ... 4264
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: 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 .... 516.9165416734 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 ( 0.1 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.1 sec)
promolecular density results
# of electrons = 75.998930316
EX = -55.842595973
EC = -2.477077428
EX+EC = -58.319673402
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 ( 0.4 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.9 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 -389.5144083607164021 0.00e+00 8.96e-03 6.34e-02 1.42e-01 0.700 0.2
2 -389.6407190490973562 -1.26e-01 6.66e-03 3.91e-02 7.32e-02 0.700 0.2
***Turning on AO-DIIS***
3 -389.6875582011496135 -4.68e-02 2.70e-03 1.31e-02 2.51e-02 0.700 0.2
4 -389.7144274159323913 -2.69e-02 4.24e-03 3.15e-02 9.22e-03 0.000 0.2
5 -389.7739779096308439 -5.96e-02 1.05e-03 6.32e-03 5.92e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.7744651537341269 -4.87e-04 4.02e-04 2.59e-03 1.26e-03 0.4
*** Restarting incremental Fock matrix formation ***
7 -389.7744982961821734 -3.31e-05 2.77e-04 2.73e-03 3.86e-04 0.5
8 -389.7744895002959993 8.80e-06 1.22e-04 1.26e-03 9.92e-04 0.2
9 -389.7745021422405216 -1.26e-05 9.83e-05 4.80e-04 1.28e-04 0.3
10 -389.7745015039697591 6.38e-07 4.91e-05 3.36e-04 1.11e-04 0.4
11 -389.7745028202705271 -1.32e-06 1.50e-05 1.10e-04 1.84e-05 0.9
12 -389.7745027733202505 4.70e-08 8.67e-06 8.46e-05 4.46e-05 0.3
13 -389.7745028390414745 -6.57e-08 4.15e-06 2.63e-05 5.15e-06 0.4
14 -389.7745028401729996 -1.13e-09 2.35e-06 1.78e-05 8.44e-06 0.7
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.77450283809719 Eh -10606.30344 eV
Components:
Nuclear Repulsion : 516.91654167338652 Eh 14066.01420 eV
Electronic Energy : -906.69104451148371 Eh -24672.31764 eV
One Electron Energy: -1548.93275362615259 Eh -42148.60302 eV
Two Electron Energy: 642.24170911466888 Eh 17476.28538 eV
Virial components:
Potential Energy : -775.40747568438201 Eh -21099.91011 eV
Kinetic Energy : 385.63297284628476 Eh 10493.60668 eV
Virial Ratio : 2.01073956399849
DFT components:
N(Alpha) : 38.000026095741 electrons
N(Beta) : 38.000026095741 electrons
N(Total) : 76.000052191481 electrons
E(X) : -57.124818611820 Eh
E(C) : -2.487813725778 Eh
E(XC) : -59.612632337598 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.1315e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7767e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.3487e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2588e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.4444e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3404e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.903304 -269.4826
1 2.0000 -9.900527 -269.4070
2 2.0000 -9.893109 -269.2052
3 2.0000 -9.893052 -269.2036
4 2.0000 -9.892299 -269.1831
5 2.0000 -9.891171 -269.1524
6 2.0000 -9.890860 -269.1440
7 2.0000 -9.887632 -269.0562
8 2.0000 -9.883983 -268.9569
9 2.0000 -9.882060 -268.9045
10 2.0000 -0.765945 -20.8424
11 2.0000 -0.725089 -19.7307
12 2.0000 -0.680496 -18.5172
13 2.0000 -0.672613 -18.3027
14 2.0000 -0.620482 -16.8842
15 2.0000 -0.582976 -15.8636
16 2.0000 -0.531853 -14.4725
17 2.0000 -0.506446 -13.7811
18 2.0000 -0.490171 -13.3382
19 2.0000 -0.469912 -12.7869
20 2.0000 -0.435216 -11.8428
21 2.0000 -0.423140 -11.5142
22 2.0000 -0.418133 -11.3780
23 2.0000 -0.397030 -10.8037
24 2.0000 -0.383674 -10.4403
25 2.0000 -0.379555 -10.3282
26 2.0000 -0.366002 -9.9594
27 2.0000 -0.343416 -9.3448
28 2.0000 -0.332985 -9.0610
29 2.0000 -0.330403 -8.9907
30 2.0000 -0.307910 -8.3787
31 2.0000 -0.302179 -8.2227
32 2.0000 -0.290087 -7.8937
33 2.0000 -0.280623 -7.6361
34 2.0000 -0.267251 -7.2723
35 2.0000 -0.241131 -6.5615
36 2.0000 -0.227369 -6.1870
37 2.0000 -0.220645 -6.0041
38 0.0000 -0.037565 -1.0222
39 0.0000 -0.018869 -0.5135
40 0.0000 0.003442 0.0937
41 0.0000 0.040707 1.1077
42 0.0000 0.049836 1.3561
43 0.0000 0.052685 1.4336
44 0.0000 0.067064 1.8249
45 0.0000 0.075136 2.0446
46 0.0000 0.083866 2.2821
47 0.0000 0.091880 2.5002
48 0.0000 0.103548 2.8177
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.027350
1 C : -0.046747
2 C : -0.031334
3 C : -0.052902
4 C : -0.012343
5 C : -0.023626
6 C : 0.020332
7 C : 0.018680
8 C : -0.095303
9 C : -0.017435
10 H : 0.027804
11 H : 0.023250
12 H : 0.004714
13 H : 0.016235
14 H : -0.001606
15 H : 0.023987
16 H : 0.014046
17 H : 0.030698
18 H : 0.026101
19 H : 0.014034
20 H : 0.008314
21 H : 0.007012
22 H : 0.025811
23 H : 0.009480
24 H : 0.017457
25 H : 0.020690
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.113519 s : 3.113519
pz : 0.958375 p : 2.890154
px : 0.971697
py : 0.960081
dz2 : 0.004559 d : 0.023677
dxz : 0.003040
dyz : 0.005925
dx2y2 : 0.004200
dxy : 0.005953
1 C s : 3.185454 s : 3.185454
pz : 0.935063 p : 2.827124
px : 0.949428
py : 0.942633
dz2 : 0.006104 d : 0.034169
dxz : 0.004754
dyz : 0.007991
dx2y2 : 0.007016
dxy : 0.008303
2 C s : 3.012104 s : 3.012104
pz : 1.011934 p : 2.975591
px : 0.969957
py : 0.993701
dz2 : 0.008064 d : 0.043638
dxz : 0.009144
dyz : 0.007576
dx2y2 : 0.007680
dxy : 0.011174
3 C s : 3.176828 s : 3.176828
pz : 0.937454 p : 2.840978
px : 0.944305
py : 0.959220
dz2 : 0.004472 d : 0.035095
dxz : 0.005521
dyz : 0.007219
dx2y2 : 0.008521
dxy : 0.009362
4 C s : 3.102142 s : 3.102142
pz : 0.984397 p : 2.885663
px : 0.930380
py : 0.970887
dz2 : 0.003483 d : 0.024538
dxz : 0.003257
dyz : 0.005236
dx2y2 : 0.005162
dxy : 0.007400
5 C s : 3.017284 s : 3.017284
pz : 0.977377 p : 2.972391
px : 0.959961
py : 1.035054
dz2 : 0.005579 d : 0.033951
dxz : 0.008711
dyz : 0.005648
dx2y2 : 0.005095
dxy : 0.008918
6 C s : 2.973115 s : 2.973115
pz : 0.999016 p : 2.970935
px : 0.983671
py : 0.988248
dz2 : 0.006077 d : 0.035618
dxz : 0.009219
dyz : 0.006704
dx2y2 : 0.004825
dxy : 0.008793
7 C s : 2.986179 s : 2.986179
pz : 0.978044 p : 2.959767
px : 0.991593
py : 0.990130
dz2 : 0.005844 d : 0.035373
dxz : 0.009585
dyz : 0.007361
dx2y2 : 0.004274
dxy : 0.008308
8 C s : 3.172072 s : 3.172072
pz : 0.960481 p : 2.889490
px : 0.971652
py : 0.957357
dz2 : 0.002712 d : 0.033741
dxz : 0.008266
dyz : 0.003041
dx2y2 : 0.008028
dxy : 0.011694
9 C s : 3.100844 s : 3.100844
pz : 0.990895 p : 2.892426
px : 0.986051
py : 0.915480
dz2 : 0.001168 d : 0.024165
dxz : 0.005986
dyz : 0.001606
dx2y2 : 0.006511
dxy : 0.008895
10 H s : 0.948605 s : 0.948605
pz : 0.005871 p : 0.023591
px : 0.007780
py : 0.009940
11 H s : 0.952547 s : 0.952547
pz : 0.011321 p : 0.024202
px : 0.008012
py : 0.004870
12 H s : 0.972192 s : 0.972192
pz : 0.011423 p : 0.023093
px : 0.007456
py : 0.004214
13 H s : 0.961940 s : 0.961940
pz : 0.010814 p : 0.021825
px : 0.006087
py : 0.004924
14 H s : 0.978741 s : 0.978741
pz : 0.009019 p : 0.022865
px : 0.009533
py : 0.004313
15 H s : 0.949802 s : 0.949802
pz : 0.009705 p : 0.026211
px : 0.010945
py : 0.005561
16 H s : 0.961791 s : 0.961791
pz : 0.005478 p : 0.024163
px : 0.009185
py : 0.009500
17 H s : 0.946581 s : 0.946581
pz : 0.005686 p : 0.022721
px : 0.007658
py : 0.009376
18 H s : 0.951790 s : 0.951790
pz : 0.010430 p : 0.022109
px : 0.006347
py : 0.005332
19 H s : 0.964045 s : 0.964045
pz : 0.005549 p : 0.021921
px : 0.007182
py : 0.009191
20 H s : 0.969890 s : 0.969890
pz : 0.009204 p : 0.021797
px : 0.007526
py : 0.005066
21 H s : 0.971167 s : 0.971167
pz : 0.005426 p : 0.021821
px : 0.006938
py : 0.009457
22 H s : 0.951400 s : 0.951400
pz : 0.008220 p : 0.022788
px : 0.008530
py : 0.006038
23 H s : 0.967020 s : 0.967020
pz : 0.006309 p : 0.023500
px : 0.006335
py : 0.010856
24 H s : 0.958304 s : 0.958304
pz : 0.006655 p : 0.024239
px : 0.006124
py : 0.011460
25 H s : 0.955099 s : 0.955099
pz : 0.007120 p : 0.024211
px : 0.007599
py : 0.009492
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.067893
1 C : -0.008675
2 C : -0.047340
3 C : -0.017620
4 C : -0.066661
5 C : -0.036034
6 C : -0.044994
7 C : -0.048213
8 C : -0.029600
9 C : -0.065928
10 H : 0.026351
11 H : 0.021450
12 H : 0.028119
13 H : 0.037591
14 H : 0.025352
15 H : 0.022787
16 H : 0.024447
17 H : 0.027273
18 H : 0.031563
19 H : 0.029279
20 H : 0.024556
21 H : 0.031811
22 H : 0.032197
23 H : 0.022435
24 H : 0.024102
25 H : 0.023643
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.889197 s : 2.889197
pz : 1.038239 p : 3.111737
px : 1.013341
py : 1.060157
dz2 : 0.012767 d : 0.066958
dxz : 0.008393
dyz : 0.017523
dx2y2 : 0.012737
dxy : 0.015538
1 C s : 2.878379 s : 2.878379
pz : 1.017808 p : 3.040037
px : 0.971035
py : 1.051193
dz2 : 0.016035 d : 0.090258
dxz : 0.011293
dyz : 0.022831
dx2y2 : 0.018997
dxy : 0.021101
2 C s : 2.827828 s : 2.827828
pz : 1.043724 p : 3.108614
px : 1.029441
py : 1.035450
dz2 : 0.019138 d : 0.110898
dxz : 0.026458
dyz : 0.018350
dx2y2 : 0.015804
dxy : 0.031148
3 C s : 2.871103 s : 2.871103
pz : 0.998321 p : 3.053457
px : 1.001103
py : 1.054034
dz2 : 0.011201 d : 0.093059
dxz : 0.013677
dyz : 0.019180
dx2y2 : 0.023087
dxy : 0.025913
4 C s : 2.877727 s : 2.877727
pz : 1.029970 p : 3.119152
px : 1.023117
py : 1.066066
dz2 : 0.009041 d : 0.069781
dxz : 0.009363
dyz : 0.015105
dx2y2 : 0.015609
dxy : 0.020664
5 C s : 2.837576 s : 2.837576
pz : 1.039133 p : 3.109287
px : 1.019363
py : 1.050791
dz2 : 0.013804 d : 0.089172
dxz : 0.024697
dyz : 0.014421
dx2y2 : 0.010724
dxy : 0.025526
6 C s : 2.836764 s : 2.836764
pz : 1.035587 p : 3.116215
px : 1.038006
py : 1.042623
dz2 : 0.015038 d : 0.092015
dxz : 0.025877
dyz : 0.016773
dx2y2 : 0.010026
dxy : 0.024300
7 C s : 2.832349 s : 2.832349
pz : 1.041540 p : 3.122864
px : 1.039129
py : 1.042196
dz2 : 0.013698 d : 0.092999
dxz : 0.026448
dyz : 0.019918
dx2y2 : 0.008625
dxy : 0.024310
8 C s : 2.875633 s : 2.875633
pz : 0.960334 p : 3.065290
px : 1.085835
py : 1.019121
dz2 : 0.006431 d : 0.088677
dxz : 0.019538
dyz : 0.007342
dx2y2 : 0.023507
dxy : 0.031859
9 C s : 2.885131 s : 2.885131
pz : 1.006663 p : 3.112806
px : 1.079416
py : 1.026727
dz2 : 0.003744 d : 0.067991
dxz : 0.014225
dyz : 0.004778
dx2y2 : 0.020109
dxy : 0.025135
10 H s : 0.905098 s : 0.905098
pz : 0.016900 p : 0.068552
px : 0.023190
py : 0.028462
11 H s : 0.908473 s : 0.908473
pz : 0.034269 p : 0.070077
px : 0.023898
py : 0.011910
12 H s : 0.902151 s : 0.902151
pz : 0.034289 p : 0.069730
px : 0.022619
py : 0.012822
13 H s : 0.895731 s : 0.895731
pz : 0.033315 p : 0.066677
px : 0.018543
py : 0.014820
14 H s : 0.905288 s : 0.905288
pz : 0.026589 p : 0.069360
px : 0.029476
py : 0.013296
15 H s : 0.901648 s : 0.901648
pz : 0.028876 p : 0.075566
px : 0.032715
py : 0.013975
16 H s : 0.905714 s : 0.905714
pz : 0.015979 p : 0.069838
px : 0.027384
py : 0.026475
17 H s : 0.903598 s : 0.903598
pz : 0.017059 p : 0.069129
px : 0.023161
py : 0.028909
18 H s : 0.901731 s : 0.901731
pz : 0.032085 p : 0.066706
px : 0.019311
py : 0.015310
19 H s : 0.906675 s : 0.906675
pz : 0.014932 p : 0.064045
px : 0.020825
py : 0.028289
20 H s : 0.909597 s : 0.909597
pz : 0.028288 p : 0.065846
px : 0.022626
py : 0.014933
21 H s : 0.904639 s : 0.904639
pz : 0.015510 p : 0.063550
px : 0.019619
py : 0.028421
22 H s : 0.902098 s : 0.902098
pz : 0.024852 p : 0.065705
px : 0.024935
py : 0.015918
23 H s : 0.906994 s : 0.906994
pz : 0.018662 p : 0.070570
px : 0.018844
py : 0.033064
24 H s : 0.905934 s : 0.905934
pz : 0.019875 p : 0.069963
px : 0.015322
py : 0.034767
25 H s : 0.905763 s : 0.905763
pz : 0.021265 p : 0.070594
px : 0.020427
py : 0.028903
*****************************
* 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 6.0273 6.0000 -0.0273 3.9217 3.9217 0.0000
1 C 6.0467 6.0000 -0.0467 4.0477 4.0477 0.0000
2 C 6.0313 6.0000 -0.0313 3.9634 3.9634 0.0000
3 C 6.0529 6.0000 -0.0529 4.0392 4.0392 0.0000
4 C 6.0123 6.0000 -0.0123 3.9458 3.9458 -0.0000
5 C 6.0236 6.0000 -0.0236 4.1164 4.1164 0.0000
6 C 5.9797 6.0000 0.0203 4.0466 4.0466 0.0000
7 C 5.9813 6.0000 0.0187 4.0294 4.0294 0.0000
8 C 6.0953 6.0000 -0.0953 4.1108 4.1108 0.0000
9 C 6.0174 6.0000 -0.0174 3.9266 3.9266 0.0000
10 H 0.9722 1.0000 0.0278 0.9746 0.9746 0.0000
11 H 0.9767 1.0000 0.0233 0.9882 0.9882 0.0000
12 H 0.9953 1.0000 0.0047 0.9914 0.9914 0.0000
13 H 0.9838 1.0000 0.0162 0.9871 0.9871 0.0000
14 H 1.0016 1.0000 -0.0016 0.9850 0.9850 0.0000
15 H 0.9760 1.0000 0.0240 0.9967 0.9967 -0.0000
16 H 0.9860 1.0000 0.0140 0.9733 0.9733 -0.0000
17 H 0.9693 1.0000 0.0307 0.9915 0.9915 0.0000
18 H 0.9739 1.0000 0.0261 0.9830 0.9830 0.0000
19 H 0.9860 1.0000 0.0140 0.9978 0.9978 0.0000
20 H 0.9917 1.0000 0.0083 0.9807 0.9807 -0.0000
21 H 0.9930 1.0000 0.0070 0.9868 0.9868 0.0000
22 H 0.9742 1.0000 0.0258 0.9918 0.9918 0.0000
23 H 0.9905 1.0000 0.0095 0.9859 0.9859 0.0000
24 H 0.9825 1.0000 0.0175 0.9873 0.9873 -0.0000
25 H 0.9793 1.0000 0.0207 0.9751 0.9751 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.9628 B( 0-C , 10-H ) : 0.9448 B( 0-C , 11-H ) : 0.9398
B( 1-C , 2-C ) : 1.0030 B( 1-C , 12-H ) : 0.9590 B( 2-C , 3-C ) : 0.9882
B( 2-C , 5-C ) : 1.0784 B( 2-C , 13-H ) : 0.8770 B( 3-C , 4-C ) : 1.9935
B( 3-C , 14-H ) : 0.9635 B( 4-C , 15-H ) : 0.9190 B( 4-C , 16-H ) : 0.9410
B( 5-C , 6-C ) : 1.1010 B( 5-C , 17-H ) : 0.9108 B( 5-C , 18-H ) : 0.9065
B( 6-C , 7-C ) : 1.0924 B( 6-C , 19-H ) : 0.8993 B( 6-C , 20-H ) : 0.9248
B( 7-C , 8-C ) : 1.0703 B( 7-C , 21-H ) : 0.9198 B( 7-C , 22-H ) : 0.9011
B( 8-C , 9-C ) : 1.9997 B( 8-C , 23-H ) : 0.9536 B( 9-C , 24-H ) : 0.9408
B( 9-C , 25-H ) : 0.9426
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 6 sec
Total time .... 6.045 sec
Sum of individual times .... 5.508 sec ( 91.1%)
SCF preparation .... 0.484 sec ( 8.0%)
Fock matrix formation .... 3.928 sec ( 65.0%)
Startup .... 0.016 sec ( 0.4% of F)
Split-RI-J .... 1.335 sec ( 34.0% of F)
XC integration .... 2.449 sec ( 62.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.521 sec ( 21.3% of XC)
Density eval. .... 0.329 sec ( 13.4% of XC)
XC-Functional eval. .... 0.071 sec ( 2.9% of XC)
XC-Potential eval. .... 0.403 sec ( 16.5% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.194 sec ( 3.2%)
Total Energy calculation .... 0.133 sec ( 2.2%)
Population analysis .... 0.072 sec ( 1.2%)
Orbital Transformation .... 0.027 sec ( 0.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.122 sec ( 2.0%)
SOSCF solution .... 0.548 sec ( 9.1%)
Finished LeanSCF after 6.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.025679514
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.800182352432
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 1.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000407889 0.000578217 -0.000139375
2 C : -0.000432064 0.000301547 0.000042616
3 C : -0.000251731 -0.000071347 -0.000093686
4 C : -0.000346342 -0.000356215 -0.000183624
5 C : -0.000222702 -0.000523755 -0.000012496
6 C : 0.000036936 -0.000255307 0.000281637
7 C : 0.000245227 0.000121820 0.000423019
8 C : 0.000377216 0.000242489 -0.000009855
9 C : 0.000453947 -0.000033972 -0.000206356
10 C : 0.000446723 -0.000024167 -0.000171317
11 H : -0.000067495 0.000103478 -0.000005290
12 H : -0.000107912 0.000152326 -0.000069756
13 H : -0.000123233 0.000090058 0.000047219
14 H : -0.000095797 -0.000012579 -0.000079401
15 H : -0.000087275 -0.000084995 -0.000068164
16 H : -0.000064955 -0.000144354 0.000007085
17 H : -0.000053292 -0.000093971 -0.000010693
18 H : 0.000031099 -0.000082793 0.000056003
19 H : 0.000005597 -0.000054616 0.000108658
20 H : 0.000065924 0.000045090 0.000116336
21 H : 0.000052772 0.000010783 0.000134912
22 H : 0.000091071 0.000070853 0.000013315
23 H : 0.000126177 0.000078763 -0.000036902
24 H : 0.000163081 -0.000032895 -0.000085379
25 H : 0.000092162 -0.000003441 -0.000029884
26 H : 0.000072755 -0.000021015 -0.000028621
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 ... 0.0016937964
RMS gradient ... 0.0001917847
MAX gradient ... 0.0005782170
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.004238304 -0.000867082 -0.003240238
2 C : -0.006861688 -0.013386772 0.010102559
3 C : 0.006408041 0.008651251 -0.002648480
4 C : -0.007911631 -0.007435644 0.008783981
5 C : 0.013890164 0.018186249 0.002071579
6 C : -0.007418700 -0.013652027 -0.006340195
7 C : 0.019522953 -0.017473248 -0.021433936
8 C : -0.005809597 -0.009495183 0.010771264
9 C : 0.002256160 -0.017085384 -0.004431214
10 C : 0.004412854 0.007729524 0.002815589
11 H : 0.002731548 -0.005297577 -0.000114994
12 H : -0.003308408 -0.007926789 0.009186113
13 H : 0.006295693 0.003660169 -0.011437221
14 H : 0.000294694 -0.005188899 0.000084189
15 H : 0.009633445 -0.001791282 0.008348846
16 H : -0.007019702 0.009688353 -0.009328535
17 H : 0.005038960 0.011590340 -0.001814088
18 H : 0.003650696 0.010520014 -0.003756273
19 H : -0.002512542 0.008004866 -0.000133603
20 H : -0.002161970 0.009005752 0.000205457
21 H : -0.005099733 0.004843681 -0.000178668
22 H : -0.003686162 -0.000450371 0.005845040
23 H : -0.001918403 -0.001748688 -0.002573776
24 H : 0.002809307 0.011169156 0.006567430
25 H : -0.012710287 -0.005699310 -0.001231472
26 H : -0.014763997 0.004448900 0.003880646
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0002522776 -0.0000873386 0.0000003838
Norm of the Cartesian gradient ... 0.0725772631
RMS gradient ... 0.0082177568
MAX gradient ... 0.0214339361
-------
TIMINGS
-------
Total SCF gradient time .... 1.862 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.060 sec ( 3.2%)
RI-J Coulomb gradient .... 0.265 sec ( 14.2%)
XC gradient .... 1.489 sec ( 80.0%)
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 .... -389.800182352 Eh
Current gradient norm .... 0.072577263 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 .... 0.956204724
Lowest eigenvalues of augmented Hessian:
-0.028626794 0.012103078 0.012525958 0.013824135 0.013930732
Length of the computed step .... 0.306104631
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.011043
iter: 5 x= 0.000409 g= 37.506445 f(x)= 0.177507
iter: 10 x= -0.032465 g= 0.914119 f(x)= 0.000072
The output lambda is .... -0.032465 (13 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)= 0.1470531163 RMS(Int)= 1.5660407061
Iter 5: RMS(Cart)= 0.0000000832 RMS(Int)= 0.0000000526
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0101963432 0.0001000000 NO
MAX gradient 0.0385036917 0.0003000000 NO
RMS step 0.0283473355 0.0020000000 NO
MAX step 0.0774400400 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0410 Max(Angles) 3.97
Max(Dihed) 3.52 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3360 -0.015334 0.0102 1.3462
2. B(C 2,C 1) 1.4886 -0.018002 0.0204 1.5090
3. B(C 3,C 2) 1.4889 -0.032594 0.0369 1.5259
4. B(C 4,C 3) 1.3191 -0.038504 0.0242 1.3433
5. B(C 5,C 2) 1.5189 -0.019799 0.0248 1.5437
6. B(C 6,C 5) 1.5133 -0.021591 0.0266 1.5399
7. B(C 7,C 6) 1.4909 -0.035911 0.0410 1.5319
8. B(C 8,C 7) 1.4902 -0.014019 0.0160 1.5062
9. B(C 9,C 8) 1.3308 -0.022441 0.0147 1.3454
10. B(H 10,C 0) 1.0921 -0.005546 0.0075 1.0996
11. B(H 11,C 0) 1.0872 -0.010368 0.0138 1.1011
12. B(H 12,C 1) 1.0848 -0.013487 0.0179 1.1027
13. B(H 13,C 2) 1.1096 -0.001198 0.0017 1.1114
14. B(H 14,C 3) 1.0848 -0.012837 0.0170 1.1018
15. B(H 15,C 4) 1.0775 -0.012991 0.0168 1.0943
16. B(H 16,C 4) 1.0849 -0.011136 0.0148 1.0996
17. B(H 17,C 5) 1.1012 -0.004236 0.0059 1.1071
18. B(H 18,C 5) 1.1067 -0.001016 0.0014 1.1081
19. B(H 19,C 6) 1.1285 0.008174 -0.0125 1.1159
20. B(H 20,C 6) 1.1041 -0.004378 0.0062 1.1103
21. B(H 21,C 7) 1.1098 -0.000427 0.0006 1.1104
22. B(H 22,C 7) 1.1170 0.002354 -0.0035 1.1135
23. B(H 23,C 8) 1.0849 -0.012691 0.0168 1.1017
24. B(H 24,C 9) 1.0861 -0.010117 0.0135 1.0996
25. B(H 25,C 9) 1.0821 -0.012888 0.0169 1.0990
26. A(H 10,C 0,H 11) 120.35 0.006345 -1.04 119.31
27. A(C 1,C 0,H 11) 117.03 -0.008276 1.26 118.28
28. A(C 1,C 0,H 10) 122.62 0.001931 -0.21 122.41
29. A(C 0,C 1,H 12) 120.99 0.004784 -0.58 120.41
30. A(C 0,C 1,C 2) 122.25 -0.012376 1.65 123.90
31. A(C 2,C 1,H 12) 116.76 0.007591 -1.07 115.69
32. A(C 1,C 2,H 13) 111.91 0.004396 -2.19 109.72
33. A(C 1,C 2,C 3) 105.12 -0.001490 1.16 106.28
34. A(C 3,C 2,C 5) 111.19 -0.010279 3.04 114.23
35. A(C 5,C 2,H 13) 110.86 0.002435 -1.22 109.64
36. A(C 1,C 2,C 5) 110.21 0.000741 0.45 110.67
37. A(C 3,C 2,H 13) 107.38 0.003810 -1.09 106.29
38. A(C 2,C 3,C 4) 121.72 -0.030142 3.97 125.69
39. A(C 4,C 3,H 14) 121.89 0.016076 -2.04 119.85
40. A(C 2,C 3,H 14) 116.39 0.014066 -1.93 114.46
41. A(H 15,C 4,H 16) 121.17 0.009561 -1.56 119.62
42. A(C 3,C 4,H 16) 118.86 -0.003210 0.56 119.41
43. A(C 3,C 4,H 15) 119.97 -0.006351 1.00 120.97
44. A(H 17,C 5,H 18) 113.20 0.008505 -2.78 110.42
45. A(C 6,C 5,H 18) 107.63 -0.003183 0.20 107.83
46. A(C 2,C 5,H 18) 107.90 0.003747 -0.18 107.72
47. A(C 6,C 5,H 17) 106.94 0.000251 0.56 107.50
48. A(C 2,C 5,C 6) 111.23 -0.017226 3.08 114.31
49. A(C 2,C 5,H 17) 109.96 0.006945 -0.74 109.22
50. A(C 5,C 6,H 20) 111.89 0.007608 -1.68 110.21
51. A(C 7,C 6,H 19) 105.71 0.001188 0.80 106.52
52. A(C 5,C 6,H 19) 109.50 0.006466 -0.57 108.93
53. A(C 5,C 6,C 7) 113.20 -0.019106 2.90 116.11
54. A(H 19,C 6,H 20) 104.05 -0.003652 0.26 104.31
55. A(C 7,C 6,H 20) 111.86 0.008585 -1.78 110.08
56. A(H 21,C 7,H 22) 106.92 0.003110 -0.98 105.94
57. A(C 8,C 7,H 22) 108.78 -0.000919 0.14 108.92
58. A(C 6,C 7,H 22) 109.25 0.003481 -0.22 109.02
59. A(C 8,C 7,H 21) 111.78 0.008311 -1.60 110.19
60. A(C 6,C 7,H 21) 107.10 -0.001403 0.63 107.73
61. A(C 6,C 7,C 8) 112.82 -0.011809 1.89 114.71
62. A(C 9,C 8,H 23) 122.51 0.011165 -1.50 121.01
63. A(C 7,C 8,H 23) 116.52 0.003540 -0.44 116.07
64. A(C 7,C 8,C 9) 120.97 -0.014705 1.94 122.91
65. A(H 24,C 9,H 25) 124.36 0.012949 -2.12 122.25
66. A(C 8,C 9,H 25) 118.71 -0.006085 1.00 119.71
67. A(C 8,C 9,H 24) 116.93 -0.006864 1.12 118.05
68. D(C 2,C 1,C 0,H 10) -180.00 0.000713 -0.61 -180.61
69. D(H 12,C 1,C 0,H 11) -180.00 -0.000404 0.38 -179.62
70. D(H 12,C 1,C 0,H 10) 0.00 0.000079 0.00 0.00
71. D(C 2,C 1,C 0,H 11) 0.00 0.000230 -0.24 -0.24
72. D(C 3,C 2,C 1,H 12) 59.90 -0.006791 2.92 62.83
73. D(C 5,C 2,C 1,C 0) 120.00 0.005280 -1.01 118.99
74. D(C 3,C 2,C 1,C 0) -120.10 -0.007400 3.52 -116.58
75. D(H 13,C 2,C 1,C 0) -3.86 -0.001545 1.80 -2.05
76. D(C 5,C 2,C 1,H 12) -60.00 0.005889 -1.60 -61.60
77. D(H 14,C 3,C 2,C 5) 180.00 -0.002055 0.98 180.98
78. D(H 14,C 3,C 2,C 1) 60.75 0.003361 -1.85 58.89
79. D(C 4,C 3,C 2,H 13) 121.43 -0.002668 0.90 122.33
80. D(C 4,C 3,C 2,C 5) -0.00 -0.001918 1.27 1.27
81. D(C 4,C 3,C 2,C 1) -119.25 0.003498 -1.57 -120.82
82. D(H 15,C 4,C 3,C 2) -0.00 0.000391 -0.48 -0.48
83. D(H 16,C 4,C 3,H 14) 0.00 0.000455 -0.12 -0.12
84. D(H 16,C 4,C 3,C 2) -180.00 0.000310 -0.43 -180.42
85. D(H 15,C 4,C 3,H 14) 180.00 0.000536 -0.18 179.82
86. D(H 17,C 5,C 2,H 13) -53.80 0.006432 -3.03 -56.82
87. D(H 17,C 5,C 2,C 3) 65.58 0.006087 -3.21 62.37
88. D(H 17,C 5,C 2,C 1) -178.26 -0.001464 0.33 -177.94
89. D(C 6,C 5,C 2,H 13) 64.47 0.000460 -0.89 63.59
90. D(C 6,C 5,C 2,C 3) -176.15 0.000115 -1.07 -177.22
91. D(C 6,C 5,C 2,C 1) -59.99 -0.007436 2.47 -57.53
92. D(H 19,C 6,C 5,H 18) -60.35 0.002003 -0.10 -60.46
93. D(H 19,C 6,C 5,H 17) 177.72 -0.006469 2.77 180.49
94. D(H 19,C 6,C 5,C 2) 57.64 -0.005147 1.55 59.19
95. D(C 7,C 6,C 5,H 18) -178.03 0.008116 -2.54 -180.56
96. D(C 7,C 6,C 5,H 17) 60.05 -0.000356 0.34 60.38
97. D(C 7,C 6,C 5,C 2) -60.03 0.000966 -0.89 -60.92
98. D(C 8,C 7,C 6,C 5) -60.00 -0.000432 0.85 -59.15
99. D(H 21,C 7,C 6,H 20) -55.89 -0.000539 -0.19 -56.08
100. D(H 21,C 7,C 6,H 19) 56.73 -0.000127 -0.29 56.45
101. D(H 21,C 7,C 6,C 5) 176.59 -0.002305 1.19 177.79
102. D(C 8,C 7,C 6,H 20) 67.52 0.001334 -0.54 66.99
103. D(C 8,C 7,C 6,H 19) -179.86 0.001746 -0.63 -180.49
104. D(H 23,C 8,C 7,H 21) -179.23 -0.003313 1.44 -177.79
105. D(H 23,C 8,C 7,C 6) 60.00 0.000915 0.42 60.42
106. D(C 9,C 8,C 7,H 22) 118.61 0.003913 -0.50 118.11
107. D(C 9,C 8,C 7,H 21) 0.77 -0.004284 1.57 2.34
108. D(C 9,C 8,C 7,C 6) -120.00 -0.000056 0.56 -119.44
109. D(H 25,C 9,C 8,H 23) -0.00 -0.000307 -0.09 -0.09
110. D(H 25,C 9,C 8,C 7) 180.00 0.000723 -0.23 179.77
111. D(H 24,C 9,C 8,H 23) -180.00 -0.000354 -0.05 -180.05
112. D(H 24,C 9,C 8,C 7) -0.00 0.000676 -0.19 -0.19
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.507 %)
Internal coordinates : 0.000 s ( 0.553 %)
B/P matrices and projection : 0.001 s (30.424 %)
Hessian update/contruction : 0.000 s ( 8.821 %)
Making the step : 0.002 s (46.016 %)
Converting the step to Cartesian: 0.000 s ( 2.649 %)
Storing new data : 0.000 s ( 0.737 %)
Checking convergence : 0.000 s ( 0.714 %)
Final printing : 0.000 s ( 9.558 %)
Total time : 0.004 s
Time for energy+gradient : 11.058 s
Time for complete geometry iter : 11.717 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.090223 2.068912 -0.236087
C -2.012131 0.886624 0.402888
C -1.205742 -0.287524 -0.095178
C -2.208210 -1.400741 -0.385201
C -2.214221 -2.617718 0.183421
C -0.114472 -0.669299 0.927785
C 0.858282 0.473769 1.271987
C 1.677701 1.035407 0.105879
C 2.550409 0.026702 -0.593740
C 3.889275 0.140671 -0.661779
H -2.693809 2.905654 0.144265
H -1.530762 2.191697 -1.176467
H -2.563100 0.723300 1.344000
H -0.732947 -0.032045 -1.067965
H -2.978729 -1.138645 -1.127940
H -1.456059 -2.898393 0.920938
H -2.992598 -3.341585 -0.098257
H 0.486003 -1.506918 0.523335
H -0.622823 -0.975044 1.863741
H 0.276715 1.328879 1.691384
H 1.532451 0.168102 2.099566
H 2.296040 1.870242 0.497969
H 0.985370 1.490989 -0.637741
H 2.029261 -0.827601 -1.054566
H 4.358713 1.013542 -0.185506
H 4.475607 -0.628980 -1.182937
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -3.949948 3.909677 -0.446140
1 C 6.0000 0 12.011 -3.802376 1.675477 0.761347
2 C 6.0000 0 12.011 -2.278522 -0.543342 -0.179860
3 C 6.0000 0 12.011 -4.172913 -2.647018 -0.727925
4 C 6.0000 0 12.011 -4.184271 -4.946769 0.346615
5 C 6.0000 0 12.011 -0.216321 -1.264792 1.753259
6 C 6.0000 0 12.011 1.621917 0.895294 2.403707
7 C 6.0000 0 12.011 3.170396 1.956635 0.200081
8 C 6.0000 0 12.011 4.819574 0.050460 -1.122006
9 C 6.0000 0 12.011 7.349664 0.265829 -1.250582
10 H 1.0000 0 1.008 -5.090561 5.490891 0.272621
11 H 1.0000 0 1.008 -2.892721 4.141707 -2.223201
12 H 1.0000 0 1.008 -4.843558 1.366839 2.539791
13 H 1.0000 0 1.008 -1.385068 -0.060555 -2.018162
14 H 1.0000 0 1.008 -5.628981 -2.151726 -2.131498
15 H 1.0000 0 1.008 -2.751552 -5.477169 1.740320
16 H 1.0000 0 1.008 -5.655190 -6.314681 -0.185679
17 H 1.0000 0 1.008 0.918413 -2.847663 0.988959
18 H 1.0000 0 1.008 -1.176965 -1.842565 3.521960
19 H 1.0000 0 1.008 0.522915 2.511217 3.196252
20 H 1.0000 0 1.008 2.895913 0.317667 3.967605
21 H 1.0000 0 1.008 4.338886 3.534245 0.941025
22 H 1.0000 0 1.008 1.862080 2.817561 -1.205155
23 H 1.0000 0 1.008 3.834747 -1.563939 -1.992840
24 H 1.0000 0 1.008 8.236775 1.915317 -0.350555
25 H 1.0000 0 1.008 8.457672 -1.188599 -2.235428
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.346176585033 0.00000000 0.00000000
C 2 1 0 1.508958227005 123.89800571 0.00000000
C 3 2 1 1.525879886410 106.22021227 243.41917999
C 4 3 2 1.343278926165 125.69298534 239.15177330
C 3 2 1 1.543720889130 110.57798700 118.99887732
C 6 3 2 1.539912340710 114.27350290 302.47910071
C 7 6 3 1.531892133214 116.09727689 299.07345162
C 8 7 6 1.506176911703 114.70746025 300.88673004
C 9 8 7 1.345429375821 122.91216762 240.57001973
H 1 2 3 1.099600676943 122.40960597 179.38374082
H 1 2 3 1.101084471731 118.28408158 359.75811277
H 2 1 3 1.102694140545 120.41114903 180.62056215
H 3 2 1 1.111360136058 109.71780214 357.93556216
H 4 3 2 1.101841062177 114.45682369 58.86363122
H 5 4 3 1.094312496031 120.96808538 359.51683362
H 5 4 3 1.099635557381 119.41413754 179.57597453
H 6 3 2 1.107139074289 109.17355399 182.08345759
H 6 3 2 1.108112978448 107.67686856 62.20216336
H 7 6 3 1.115941859273 108.88052638 59.18218379
H 7 6 3 1.110326085945 110.23087583 173.04454678
H 8 7 6 1.110417645712 107.74105139 177.80888589
H 8 7 6 1.113483808263 109.01312668 63.28883562
H 9 8 7 1.101721113764 116.07319934 60.43440112
H 10 9 8 1.099597282656 118.04559935 359.80745171
H 10 9 8 1.098978516728 119.70805957 179.76889845
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.543905073610 0.00000000 0.00000000
C 2 1 0 2.851517796567 123.89800571 0.00000000
C 3 2 1 2.883495098574 106.22021227 243.41917999
C 4 3 2 2.538429291921 125.69298534 239.15177330
C 3 2 1 2.917209707670 110.57798700 118.99887732
C 6 3 2 2.910012594187 114.27350290 302.47910071
C 7 6 3 2.894856598483 116.09727689 299.07345162
C 8 7 6 2.846261872354 114.70746025 300.88673004
C 9 8 7 2.542493052835 122.91216762 240.57001973
H 1 2 3 2.077944136096 122.40960597 179.38374082
H 1 2 3 2.080748101885 118.28408158 359.75811277
H 2 1 3 2.083789935110 120.41114903 180.62056215
H 3 2 1 2.100166293307 109.71780214 357.93556216
H 4 3 2 2.082177850624 114.45682369 58.86363122
H 5 4 3 2.067950922427 120.96808538 359.51683362
H 5 4 3 2.078010050572 119.41413754 179.57597453
H 6 3 2 2.092189642569 109.17355399 182.08345759
H 6 3 2 2.094030054710 107.67686856 62.20216336
H 7 6 3 2.108824495405 108.88052638 59.18218379
H 7 6 3 2.098212221784 110.23087583 173.04454678
H 8 7 6 2.098385244668 107.74105139 177.80888589
H 8 7 6 2.104179452173 109.01312668 63.28883562
H 9 8 7 2.081951180973 116.07319934 60.43440112
H 10 9 8 2.077937721823 118.04559935 359.80745171
H 10 9 8 2.076768423679 119.70805957 179.76889845
************************************************************
* 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 ... 5265
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12915
la=0 lb=0: 1787 shell pairs
la=1 lb=0: 1998 shell pairs
la=1 lb=1: 585 shell pairs
la=2 lb=0: 544 shell pairs
la=2 lb=1: 305 shell pairs
la=2 lb=2: 46 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.32
MB left = 4085.68
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.090090075965 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.982e-04
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 ... 0.003 sec
Total time needed ... 0.030 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 ... 111118
Total number of batches ... 1749
Average number of points per batch ... 63
Average number of grid points per atom ... 4274
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.9 seconds
Maximum memory used throughout the entire STARTUP-calculation: 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: 13.3 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 -389.7823872667975138 0.00e+00 1.55e-03 2.03e-02 2.46e-02 0.700 0.6
2 -389.7850031229120304 -2.62e-03 1.40e-03 1.78e-02 1.88e-02 0.700 0.6
***Turning on AO-DIIS***
3 -389.7869720724794433 -1.97e-03 1.06e-03 1.28e-02 1.36e-02 0.700 0.3
4 -389.7883570218638170 -1.38e-03 2.60e-03 3.17e-02 9.61e-03 0.000 0.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.7916082973566745 -3.25e-03 1.05e-04 9.08e-04 5.55e-04 0.3
*** Restarting incremental Fock matrix formation ***
6 -389.7916113455961522 -3.05e-06 8.36e-05 7.85e-04 1.06e-04 0.2
7 -389.7916108107838227 5.35e-07 4.58e-05 4.38e-04 1.62e-04 0.2
8 -389.7916123875028234 -1.58e-06 3.37e-05 2.86e-04 9.02e-05 0.2
9 -389.7916119569908915 4.31e-07 2.48e-05 2.08e-04 1.89e-04 1.4
10 -389.7916124782292400 -5.21e-07 3.45e-06 3.46e-05 3.87e-06 0.4
11 -389.7916124779837901 2.45e-10 2.11e-06 2.30e-05 6.12e-06 0.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79161247910031 Eh -10606.76901 eV
Components:
Nuclear Repulsion : 503.09009007596512 Eh 13689.77733 eV
Electronic Energy : -892.88170255506543 Eh -24296.54634 eV
One Electron Energy: -1521.46182544497378 Eh -41401.08106 eV
Two Electron Energy: 628.58012288990835 Eh 17104.53472 eV
Virial components:
Potential Energy : -774.77744151675518 Eh -21082.76601 eV
Kinetic Energy : 384.98582903765487 Eh 10475.99700 eV
Virial Ratio : 2.01248301386432
DFT components:
N(Alpha) : 38.000007512570 electrons
N(Beta) : 38.000007512570 electrons
N(Total) : 76.000015025139 electrons
E(X) : -56.972875563419 Eh
E(C) : -2.472204164891 Eh
E(XC) : -59.445079728309 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.4545e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.3041e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1113e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.5474e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.1218e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.1366e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 5 sec
Finished LeanSCF after 5.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024506855
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.816119333912
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 1.5 sec)
Dispersion correction ... done ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000394247 0.000548625 -0.000149067
2 C : -0.000418720 0.000299638 0.000033894
3 C : -0.000248321 -0.000084379 -0.000089226
4 C : -0.000313090 -0.000342070 -0.000178455
5 C : -0.000226777 -0.000505320 -0.000021984
6 C : 0.000056649 -0.000238145 0.000295937
7 C : 0.000234716 0.000101648 0.000415495
8 C : 0.000358970 0.000249274 -0.000001856
9 C : 0.000422091 -0.000018742 -0.000215330
10 C : 0.000415102 -0.000030440 -0.000162824
11 H : -0.000060580 0.000096029 -0.000007514
12 H : -0.000098333 0.000140541 -0.000069841
13 H : -0.000116599 0.000090732 0.000047845
14 H : -0.000095576 -0.000016399 -0.000076922
15 H : -0.000081740 -0.000084440 -0.000063950
16 H : -0.000058895 -0.000133797 0.000008018
17 H : -0.000047511 -0.000083063 -0.000007952
18 H : 0.000035811 -0.000083980 0.000057578
19 H : 0.000019400 -0.000047726 0.000111269
20 H : 0.000070506 0.000043244 0.000117416
21 H : 0.000042735 0.000007876 0.000126256
22 H : 0.000073519 0.000066710 0.000011648
23 H : 0.000128249 0.000081571 -0.000038961
24 H : 0.000147889 -0.000032261 -0.000088222
25 H : 0.000087949 -0.000004228 -0.000026517
26 H : 0.000066804 -0.000020898 -0.000026733
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 ... 0.0016299481
RMS gradient ... 0.0001845553
MAX gradient ... 0.0005486249
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000149190 0.005502826 -0.001964500
2 C : -0.002906221 -0.007778038 0.005502861
3 C : 0.006998478 0.007005938 -0.004670360
4 C : -0.009787065 -0.000429287 -0.001322878
5 C : 0.004913422 -0.003701651 0.004912041
6 C : -0.004109795 -0.008673277 0.002734094
7 C : 0.009743898 -0.007093209 -0.004700759
8 C : -0.001238118 0.001808474 0.002222296
9 C : -0.000151217 -0.008539191 -0.004741014
10 C : 0.010160235 0.005492913 0.001590495
11 H : -0.000031403 -0.001079089 0.000769888
12 H : 0.000884386 -0.004430560 0.001490805
13 H : 0.000576783 0.000577738 -0.001762481
14 H : -0.000237603 -0.003495963 0.000472239
15 H : 0.001306278 -0.000459947 0.000971336
16 H : -0.001179355 0.004235836 -0.002859687
17 H : -0.000948470 0.002955709 -0.002205650
18 H : 0.003253775 0.006155259 -0.002689966
19 H : -0.001791752 0.005157459 -0.000770001
20 H : 0.000318076 0.002387516 0.000404332
21 H : -0.001562036 0.003655221 0.002042812
22 H : -0.001513700 0.000040851 0.002112710
23 H : 0.000863290 -0.000352881 -0.000151119
24 H : -0.001068838 0.002494928 0.002042033
25 H : -0.006714526 0.000972507 0.001255459
26 H : -0.005629329 -0.002410083 -0.000684988
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0004045637 0.0000267511 -0.0002125027
Norm of the Cartesian gradient ... 0.0349763383
RMS gradient ... 0.0039602905
MAX gradient ... 0.0101602349
-------
TIMINGS
-------
Total SCF gradient time .... 1.922 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.054 sec ( 2.8%)
RI-J Coulomb gradient .... 0.254 sec ( 13.2%)
XC gradient .... 1.533 sec ( 79.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... -389.816119334 Eh
Current gradient norm .... 0.034976338 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 .... 0.984046875
Lowest eigenvalues of augmented Hessian:
-0.003506151 0.012095487 0.012603954 0.013828635 0.013937986
Length of the computed step .... 0.180793605
The final length of the internal step .... 0.180793605
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0170833899
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0566526703 RMS(Int)= 0.8391710714
Iter 5: RMS(Cart)= 0.0000000181 RMS(Int)= 0.0000000143
done
Storing new coordinates .... done
The predicted energy change is .... -0.001810377
Previously predicted energy change .... -0.015598118
Actually observed energy change .... -0.015936981
Ratio of predicted to observed change .... 1.021724633
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0159369815 0.0000050000 NO
RMS gradient 0.0025260495 0.0001000000 NO
MAX gradient 0.0088651044 0.0003000000 NO
RMS step 0.0170833899 0.0020000000 NO
MAX step 0.0539503761 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0110 Max(Angles) 2.23
Max(Dihed) 3.09 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3462 -0.000185 0.0009 1.3470
2. B(C 2,C 1) 1.5090 -0.003419 0.0062 1.5152
3. B(C 3,C 2) 1.5259 0.001938 -0.0005 1.5254
4. B(C 4,C 3) 1.3433 -0.003228 0.0042 1.3475
5. B(C 5,C 2) 1.5437 0.000559 0.0006 1.5443
6. B(C 6,C 5) 1.5399 0.001200 -0.0003 1.5397
7. B(C 7,C 6) 1.5319 -0.005784 0.0110 1.5429
8. B(C 8,C 7) 1.5062 -0.000393 0.0016 1.5078
9. B(C 9,C 8) 1.3454 -0.001938 0.0026 1.3480
10. B(H 10,C 0) 1.0996 -0.000541 0.0014 1.1010
11. B(H 11,C 0) 1.1011 -0.001314 0.0031 1.1042
12. B(H 12,C 1) 1.1027 -0.001880 0.0043 1.1070
13. B(H 13,C 2) 1.1114 -0.001319 0.0026 1.1139
14. B(H 14,C 3) 1.1018 -0.001681 0.0039 1.1057
15. B(H 15,C 4) 1.0943 -0.003825 0.0074 1.1017
16. B(H 16,C 4) 1.0996 -0.000711 0.0021 1.1017
17. B(H 17,C 5) 1.1071 -0.001911 0.0038 1.1110
18. B(H 18,C 5) 1.1081 -0.001251 0.0024 1.1105
19. B(H 19,C 6) 1.1159 0.001818 -0.0044 1.1116
20. B(H 20,C 6) 1.1103 -0.000434 0.0012 1.1115
21. B(H 21,C 7) 1.1104 -0.000067 0.0002 1.1106
22. B(H 22,C 7) 1.1135 -0.000578 0.0009 1.1144
23. B(H 23,C 8) 1.1017 -0.002284 0.0049 1.1066
24. B(H 24,C 9) 1.0996 -0.001550 0.0035 1.1031
25. B(H 25,C 9) 1.0990 -0.000991 0.0027 1.1017
26. A(H 10,C 0,H 11) 119.31 0.004009 -0.92 118.38
27. A(C 1,C 0,H 11) 118.28 -0.005510 1.16 119.44
28. A(C 1,C 0,H 10) 122.41 0.001501 -0.24 122.17
29. A(C 0,C 1,H 12) 120.41 0.002243 -0.39 120.02
30. A(C 0,C 1,C 2) 123.90 -0.005355 1.02 124.92
31. A(C 2,C 1,H 12) 115.69 0.003112 -0.63 115.06
32. A(C 1,C 2,H 13) 109.72 0.003670 -1.40 108.32
33. A(C 1,C 2,C 3) 106.22 -0.004576 1.56 107.78
34. A(C 3,C 2,C 5) 114.20 0.003704 -0.34 113.86
35. A(C 5,C 2,H 13) 109.64 -0.000459 -0.42 109.22
36. A(C 1,C 2,C 5) 110.58 -0.001591 0.68 111.26
37. A(C 3,C 2,H 13) 106.31 -0.000649 -0.05 106.26
38. A(C 2,C 3,C 4) 125.69 -0.004906 1.08 126.77
39. A(C 4,C 3,H 14) 119.85 0.002464 -0.52 119.33
40. A(C 2,C 3,H 14) 114.46 0.002443 -0.55 113.90
41. A(H 15,C 4,H 16) 119.62 0.005056 -1.16 118.45
42. A(C 3,C 4,H 16) 119.41 -0.002703 0.60 120.02
43. A(C 3,C 4,H 15) 120.97 -0.002354 0.56 121.53
44. A(H 17,C 5,H 18) 110.40 0.005714 -2.23 108.18
45. A(C 6,C 5,H 18) 107.81 -0.003073 0.49 108.30
46. A(C 2,C 5,H 18) 107.68 -0.001731 0.62 108.30
47. A(C 6,C 5,H 17) 107.50 -0.003825 1.19 108.68
48. A(C 2,C 5,C 6) 114.27 0.001332 0.27 114.54
49. A(C 2,C 5,H 17) 109.17 0.001879 -0.38 108.80
50. A(C 5,C 6,H 20) 110.23 0.001452 -1.15 109.08
51. A(C 7,C 6,H 19) 106.49 -0.001184 0.91 107.40
52. A(C 5,C 6,H 19) 108.88 -0.000217 0.27 109.15
53. A(C 5,C 6,C 7) 116.10 0.000195 -0.06 116.04
54. A(H 19,C 6,H 20) 104.32 -0.003119 1.19 105.51
55. A(C 7,C 6,H 20) 110.09 0.002332 -0.89 109.20
56. A(H 21,C 7,H 22) 105.93 0.000234 -0.17 105.76
57. A(C 8,C 7,H 22) 108.91 -0.000615 0.10 109.01
58. A(C 6,C 7,H 22) 109.01 0.001120 -0.26 108.75
59. A(C 8,C 7,H 21) 110.17 0.002095 -0.62 109.55
60. A(C 6,C 7,H 21) 107.74 -0.001916 0.61 108.35
61. A(C 6,C 7,C 8) 114.71 -0.000833 0.30 115.01
62. A(C 9,C 8,H 23) 121.01 0.006149 -1.16 119.85
63. A(C 7,C 8,H 23) 116.07 0.000969 -0.15 115.92
64. A(C 7,C 8,C 9) 122.91 -0.007117 1.32 124.23
65. A(H 24,C 9,H 25) 122.25 0.008865 -2.01 120.23
66. A(C 8,C 9,H 25) 119.71 -0.003758 0.88 120.59
67. A(C 8,C 9,H 24) 118.05 -0.005107 1.14 119.18
68. D(C 2,C 1,C 0,H 10) 179.38 -0.000041 -0.03 179.35
69. D(H 12,C 1,C 0,H 11) -179.62 0.000051 0.03 -179.59
70. D(H 12,C 1,C 0,H 10) 0.00 0.000036 0.08 0.09
71. D(C 2,C 1,C 0,H 11) -0.24 -0.000026 -0.08 -0.32
72. D(C 3,C 2,C 1,H 12) 62.83 0.000073 1.47 64.30
73. D(C 5,C 2,C 1,C 0) 119.00 -0.000442 0.70 119.70
74. D(C 3,C 2,C 1,C 0) -116.58 0.000149 1.58 -115.00
75. D(H 13,C 2,C 1,C 0) -2.06 -0.001245 1.73 -0.34
76. D(C 5,C 2,C 1,H 12) -61.59 -0.000517 0.59 -61.00
77. D(H 14,C 3,C 2,C 5) -178.99 -0.001383 0.94 -178.05
78. D(H 14,C 3,C 2,C 1) 58.86 0.001572 -0.67 58.19
79. D(C 4,C 3,C 2,H 13) 122.33 -0.000427 0.76 123.09
80. D(C 4,C 3,C 2,C 5) 1.30 -0.001661 1.53 2.83
81. D(C 4,C 3,C 2,C 1) -120.85 0.001294 -0.09 -120.94
82. D(H 15,C 4,C 3,C 2) -0.48 0.000197 -0.36 -0.84
83. D(H 16,C 4,C 3,H 14) -0.12 -0.000110 0.27 0.15
84. D(H 16,C 4,C 3,C 2) 179.58 0.000180 -0.34 179.24
85. D(H 15,C 4,C 3,H 14) 179.82 -0.000093 0.25 180.07
86. D(H 17,C 5,C 2,H 13) -56.81 0.002353 -2.35 -59.16
87. D(H 17,C 5,C 2,C 3) 62.36 0.003638 -2.93 59.43
88. D(H 17,C 5,C 2,C 1) -177.92 -0.000900 -0.76 -178.67
89. D(C 6,C 5,C 2,H 13) 63.59 -0.000304 -0.94 62.64
90. D(C 6,C 5,C 2,C 3) -177.25 0.000980 -1.52 -178.77
91. D(C 6,C 5,C 2,C 1) -57.52 -0.003557 0.65 -56.87
92. D(H 19,C 6,C 5,H 18) -60.47 0.000969 1.39 -59.08
93. D(H 19,C 6,C 5,H 17) -179.49 -0.002046 3.09 -176.40
94. D(H 19,C 6,C 5,C 2) 59.18 -0.002540 2.62 61.81
95. D(C 7,C 6,C 5,H 18) 179.42 0.002547 0.09 179.52
96. D(C 7,C 6,C 5,H 17) 60.40 -0.000468 1.79 62.19
97. D(C 7,C 6,C 5,C 2) -60.93 -0.000962 1.33 -59.60
98. D(C 8,C 7,C 6,C 5) -59.11 -0.001509 1.42 -57.69
99. D(H 21,C 7,C 6,H 20) -56.09 0.001992 -0.83 -56.92
100. D(H 21,C 7,C 6,H 19) 56.42 -0.001154 0.65 57.07
101. D(H 21,C 7,C 6,C 5) 177.81 -0.002201 1.57 179.38
102. D(C 8,C 7,C 6,H 20) 66.99 0.002684 -0.98 66.01
103. D(C 8,C 7,C 6,H 19) 179.50 -0.000462 0.50 180.00
104. D(H 23,C 8,C 7,H 21) -177.80 -0.001167 1.50 -176.30
105. D(H 23,C 8,C 7,C 6) 60.43 0.000337 0.95 61.39
106. D(C 9,C 8,C 7,H 22) 118.11 -0.000047 0.87 118.98
107. D(C 9,C 8,C 7,H 21) 2.33 -0.001144 1.37 3.70
108. D(C 9,C 8,C 7,C 6) -119.43 0.000361 0.81 -118.62
109. D(H 25,C 9,C 8,H 23) -0.09 -0.000133 0.16 0.07
110. D(H 25,C 9,C 8,C 7) 179.77 -0.000166 0.30 180.07
111. D(H 24,C 9,C 8,H 23) 179.95 0.000007 -0.05 179.90
112. D(H 24,C 9,C 8,C 7) -0.19 -0.000026 0.10 -0.10
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.599 %)
Internal coordinates : 0.000 s ( 0.788 %)
B/P matrices and projection : 0.001 s (40.618 %)
Hessian update/contruction : 0.000 s ( 8.798 %)
Making the step : 0.001 s (31.473 %)
Converting the step to Cartesian: 0.000 s ( 3.059 %)
Storing new data : 0.000 s ( 0.851 %)
Checking convergence : 0.000 s ( 1.009 %)
Final printing : 0.000 s (12.804 %)
Total time : 0.003 s
Time for energy+gradient : 10.783 s
Time for complete geometry iter : 11.326 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.100497 2.080358 -0.275350
C -2.011017 0.908096 0.382160
C -1.197819 -0.284620 -0.078202
C -2.170141 -1.417714 -0.390565
C -2.195446 -2.638778 0.178726
C -0.117859 -0.658739 0.960416
C 0.854736 0.482462 1.310082
C 1.672816 1.058205 0.135416
C 2.520322 0.053874 -0.603760
C 3.863900 0.115716 -0.694088
H -2.714499 2.915437 0.095930
H -1.547455 2.215552 -1.221444
H -2.566829 0.759721 1.327932
H -0.704542 -0.021604 -1.041706
H -2.923049 -1.162874 -1.159238
H -1.463702 -2.930671 0.948860
H -2.959361 -3.372498 -0.124471
H 0.467951 -1.519318 0.572519
H -0.628239 -0.979421 1.893109
H 0.283203 1.322858 1.760294
H 1.550291 0.136135 2.104857
H 2.318170 1.873716 0.525088
H 0.973765 1.543084 -0.584369
H 1.972969 -0.774615 -1.092300
H 4.398177 0.947262 -0.204342
H 4.424158 -0.651627 -1.251762
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -3.969363 3.931307 -0.520335
1 C 6.0000 0 12.011 -3.800272 1.716053 0.722177
2 C 6.0000 0 12.011 -2.263550 -0.537853 -0.147781
3 C 6.0000 0 12.011 -4.100972 -2.679091 -0.738061
4 C 6.0000 0 12.011 -4.148791 -4.986567 0.337744
5 C 6.0000 0 12.011 -0.222722 -1.244836 1.814922
6 C 6.0000 0 12.011 1.615217 0.911722 2.475695
7 C 6.0000 0 12.011 3.161165 1.999718 0.255900
8 C 6.0000 0 12.011 4.762718 0.101808 -1.140941
9 C 6.0000 0 12.011 7.301713 0.218672 -1.311637
10 H 1.0000 0 1.008 -5.129660 5.509378 0.181282
11 H 1.0000 0 1.008 -2.924267 4.186787 -2.308195
12 H 1.0000 0 1.008 -4.850604 1.435665 2.509428
13 H 1.0000 0 1.008 -1.331392 -0.040825 -1.968540
14 H 1.0000 0 1.008 -5.523762 -2.197514 -2.190642
15 H 1.0000 0 1.008 -2.765996 -5.538165 1.793086
16 H 1.0000 0 1.008 -5.592381 -6.373098 -0.235217
17 H 1.0000 0 1.008 0.884299 -2.871095 1.081904
18 H 1.0000 0 1.008 -1.187199 -1.850838 3.577458
19 H 1.0000 0 1.008 0.535176 2.499839 3.326474
20 H 1.0000 0 1.008 2.929624 0.257258 3.977604
21 H 1.0000 0 1.008 4.380707 3.540811 0.992273
22 H 1.0000 0 1.008 1.840150 2.916006 -1.104298
23 H 1.0000 0 1.008 3.728371 -1.463811 -2.064148
24 H 1.0000 0 1.008 8.311350 1.790066 -0.386150
25 H 1.0000 0 1.008 8.360447 -1.231397 -2.365488
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.347042289854 0.00000000 0.00000000
C 2 1 0 1.515188196446 124.91659389 0.00000000
C 3 2 1 1.525412043292 107.74844923 245.03192040
C 4 3 2 1.347490480569 126.76796893 239.04695181
C 3 2 1 1.544346320083 111.20278625 119.67929376
C 6 3 2 1.539658653708 114.51440485 303.12049993
C 7 6 3 1.542910771521 116.01568289 300.38848520
C 8 7 6 1.507756040450 115.00613038 302.31687935
C 9 8 7 1.348030150701 124.23114080 241.38796882
H 1 2 3 1.101001959617 122.17469778 179.35138700
H 1 2 3 1.104186055215 119.43980278 359.67615345
H 2 1 3 1.106990168904 120.02100964 180.73678249
H 3 2 1 1.113929585419 108.33678735 359.63886515
H 4 3 2 1.105744482846 113.90214911 58.17470792
H 5 4 3 1.101706492665 121.53007413 359.15789076
H 5 4 3 1.101744289161 120.01550070 179.23699256
H 6 3 2 1.110960939193 108.75840555 181.33611940
H 6 3 2 1.110514131052 108.26460116 64.01634390
H 7 6 3 1.111577927563 109.12113528 61.80009441
H 7 6 3 1.111488871876 109.07157914 176.61366020
H 8 7 6 1.110578371582 108.36019422 179.37997127
H 8 7 6 1.114392612108 108.75374844 64.86414657
H 9 8 7 1.106644540017 115.91850579 61.39248801
H 10 9 8 1.103073485651 119.18206295 359.90220299
H 10 9 8 1.101683184706 120.58617632 180.07110035
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.545541018634 0.00000000 0.00000000
C 2 1 0 2.863290732633 124.91659389 0.00000000
C 3 2 1 2.882611003207 107.74844923 245.03192040
C 4 3 2 2.546387976342 126.76796893 239.04695181
C 3 2 1 2.918391600885 111.20278625 119.67929376
C 6 3 2 2.909533195230 114.51440485 303.12049993
C 7 6 3 2.915678807252 116.01568289 300.38848520
C 8 7 6 2.849245993216 115.00613038 302.31687935
C 9 8 7 2.547407805094 124.23114080 241.38796882
H 1 2 3 2.080592176587 122.17469778 179.35138700
H 1 2 3 2.086609245251 119.43980278 359.67615345
H 2 1 3 2.091908252171 120.02100964 180.73678249
H 3 2 1 2.105021848915 108.33678735 359.63886515
H 4 3 2 2.089554246674 113.90214911 58.17470792
H 5 4 3 2.081923551101 121.53007413 359.15789076
H 5 4 3 2.081994976127 120.01550070 179.23699256
H 6 3 2 2.099411920559 108.75840555 181.33611940
H 6 3 2 2.098567575538 108.26460116 64.01634390
H 7 6 3 2.100577859606 109.12113528 61.80009441
H 7 6 3 2.100409568747 109.07157914 176.61366020
H 8 7 6 2.098688972547 108.36019422 179.37997127
H 8 7 6 2.105896842549 108.75374844 64.86414657
H 9 8 7 2.091255108230 115.91850579 61.39248801
H 10 9 8 2.084506793470 119.18206295 359.90220299
H 10 9 8 2.081879505441 120.58617632 180.07110035
************************************************************
* 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 ... 5265
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12910
la=0 lb=0: 1787 shell pairs
la=1 lb=0: 1997 shell pairs
la=1 lb=1: 586 shell pairs
la=2 lb=0: 544 shell pairs
la=2 lb=1: 305 shell pairs
la=2 lb=2: 46 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.31
MB left = 4085.69
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= 501.793862116523 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.019e-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 ... 0.007 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 ... 111133
Total number of batches ... 1750
Average number of points per batch ... 63
Average number of grid points per atom ... 4274
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.8 seconds
Maximum memory used throughout the entire STARTUP-calculation: 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 0.7 sec
Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7914514041081588 0.00e+00 5.64e-04 4.17e-03 1.65e-02 0.700 1.1
2 -389.7922089120255009 -7.58e-04 5.20e-04 3.72e-03 1.26e-02 0.700 0.3
***Turning on AO-DIIS***
3 -389.7927913340295731 -5.82e-04 4.05e-04 2.79e-03 9.14e-03 0.700 0.5
4 -389.7932049137685340 -4.14e-04 1.00e-03 6.65e-03 6.48e-03 0.000 0.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.7941745406522500 -9.70e-04 4.02e-05 2.85e-04 1.60e-04 0.8
*** Restarting incremental Fock matrix formation ***
6 -389.7941752355011999 -6.95e-07 3.28e-05 1.84e-04 6.22e-05 1.3
7 -389.7941753450466535 -1.10e-07 1.59e-05 1.40e-04 4.02e-05 0.2
8 -389.7941754007085251 -5.57e-08 1.25e-05 1.16e-04 3.87e-05 0.3
9 -389.7941754015623133 -8.54e-10 8.73e-06 7.36e-05 4.06e-05 0.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79417543496601 Eh -10606.83875 eV
Components:
Nuclear Repulsion : 501.79386211652292 Eh 13654.50517 eV
Electronic Energy : -891.58803755148892 Eh -24261.34392 eV
One Electron Energy: -1518.89143571474324 Eh -41331.13720 eV
Two Electron Energy: 627.30339816325431 Eh 17069.79328 eV
Virial components:
Potential Energy : -774.66697500127157 Eh -21079.76006 eV
Kinetic Energy : 384.87279956630550 Eh 10472.92131 eV
Virial Ratio : 2.01278701917674
DFT components:
N(Alpha) : 37.999979085116 electrons
N(Beta) : 37.999979085116 electrons
N(Total) : 75.999958170232 electrons
E(X) : -56.945813325208 Eh
E(C) : -2.469808694513 Eh
E(XC) : -59.415622019721 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 8.5379e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.3620e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.7306e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5977e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.0615e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.7695e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 6 sec
Finished LeanSCF after 6.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024389429
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.818564864038
------------------------- --------------------
************************************************************
* 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 ( 0.4 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec)
XC gradient ... done ( 1.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000394533 0.000542142 -0.000158353
2 C : -0.000424506 0.000303216 0.000025911
3 C : -0.000248866 -0.000085926 -0.000085611
4 C : -0.000307954 -0.000347543 -0.000181326
5 C : -0.000224500 -0.000504239 -0.000024011
6 C : 0.000055342 -0.000235585 0.000305619
7 C : 0.000234873 0.000100872 0.000423807
8 C : 0.000357494 0.000255126 0.000006623
9 C : 0.000425005 -0.000011808 -0.000222217
10 C : 0.000413822 -0.000037593 -0.000170976
11 H : -0.000059489 0.000093405 -0.000009108
12 H : -0.000095518 0.000137535 -0.000070822
13 H : -0.000117841 0.000091739 0.000046073
14 H : -0.000095292 -0.000016182 -0.000073162
15 H : -0.000080129 -0.000085916 -0.000065270
16 H : -0.000057927 -0.000132973 0.000008564
17 H : -0.000046223 -0.000082017 -0.000008402
18 H : 0.000032413 -0.000084639 0.000060577
19 H : 0.000019017 -0.000046288 0.000113640
20 H : 0.000070850 0.000043768 0.000122012
21 H : 0.000041250 0.000007903 0.000125026
22 H : 0.000071586 0.000067169 0.000012589
23 H : 0.000127923 0.000084940 -0.000034065
24 H : 0.000149944 -0.000029781 -0.000092160
25 H : 0.000087347 -0.000005650 -0.000026857
26 H : 0.000065911 -0.000021673 -0.000028101
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 ... 0.0016368506
RMS gradient ... 0.0001853368
MAX gradient ... 0.0005421418
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001255019 0.005148526 -0.000800111
2 C : -0.001184630 -0.003092554 0.002152997
3 C : 0.004232180 0.004334100 -0.002484452
4 C : -0.004274445 0.000274672 -0.001474266
5 C : 0.000760016 -0.005088890 0.002623391
6 C : -0.002683032 -0.005111225 0.002680373
7 C : 0.002462720 -0.001724515 -0.000532197
8 C : -0.000320221 0.001741722 0.000599982
9 C : -0.000303771 -0.003590140 -0.002526611
10 C : 0.008770464 0.002281604 0.000165005
11 H : -0.000349437 -0.000169147 0.000531922
12 H : 0.001292449 -0.002493635 -0.000204420
13 H : -0.000364869 -0.000208939 0.000374231
14 H : 0.000081722 -0.001634517 -0.000164093
15 H : -0.000117386 0.000471586 -0.000438324
16 H : 0.001408296 0.001711261 0.000327630
17 H : -0.001393391 0.001011194 -0.001436107
18 H : 0.002413722 0.002246746 -0.001943773
19 H : -0.001127303 0.002315885 -0.000092784
20 H : 0.000542103 0.000280597 0.000004735
21 H : -0.000395891 0.001310147 0.001228917
22 H : -0.000492583 -0.000004820 0.000687610
23 H : 0.000233569 0.000249697 -0.000210709
24 H : -0.001690567 0.000157990 0.000562713
25 H : -0.003553594 0.001755084 0.001465951
26 H : -0.002691101 -0.002172429 -0.001097611
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0004229880 -0.0000866884 -0.0003766139
Norm of the Cartesian gradient ... 0.0194403178
RMS gradient ... 0.0022011825
MAX gradient ... 0.0087704644
-------
TIMINGS
-------
Total SCF gradient time .... 2.002 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.366 sec ( 18.3%)
RI-J Coulomb gradient .... 0.357 sec ( 17.9%)
XC gradient .... 1.231 sec ( 61.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... -389.818564864 Eh
Current gradient norm .... 0.019440318 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 .... 0.984428720
Lowest eigenvalues of augmented Hessian:
-0.001470724 0.011858404 0.012419118 0.013636222 0.013910448
Length of the computed step .... 0.178564709
The final length of the internal step .... 0.178564709
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0168727791
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0572955145 RMS(Int)= 1.0245723466
Iter 5: RMS(Cart)= 0.0000000208 RMS(Int)= 0.0000000170
done
Storing new coordinates .... done
The predicted energy change is .... -0.000758809
Previously predicted energy change .... -0.001810377
Actually observed energy change .... -0.002445530
Ratio of predicted to observed change .... 1.350840272
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0024455301 0.0000050000 NO
RMS gradient 0.0013237927 0.0001000000 NO
MAX gradient 0.0054014163 0.0003000000 NO
RMS step 0.0168727791 0.0020000000 NO
MAX step 0.0526504956 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0052 Max(Angles) 2.07
Max(Dihed) 3.02 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) 1.3470 0.002414 -0.0020 1.3450
2. B(C 2,C 1) 1.5152 0.000969 0.0003 1.5155
3. B(C 3,C 2) 1.5254 0.003588 -0.0052 1.5202
4. B(C 4,C 3) 1.3475 0.002785 -0.0008 1.3467
5. B(C 5,C 2) 1.5443 0.001529 -0.0019 1.5424
6. B(C 6,C 5) 1.5397 0.001920 -0.0028 1.5369
7. B(C 7,C 6) 1.5429 0.000411 0.0035 1.5464
8. B(C 8,C 7) 1.5078 0.002040 -0.0029 1.5048
9. B(C 9,C 8) 1.3480 0.002567 -0.0016 1.3465
10. B(H 10,C 0) 1.1010 0.000243 0.0001 1.1011
11. B(H 11,C 0) 1.1042 0.000520 0.0001 1.1043
12. B(H 12,C 1) 1.1070 0.000530 0.0005 1.1075
13. B(H 13,C 2) 1.1139 -0.000209 0.0011 1.1150
14. B(H 14,C 3) 1.1057 0.000489 0.0005 1.1062
15. B(H 15,C 4) 1.1017 0.000718 0.0006 1.1023
16. B(H 16,C 4) 1.1017 0.000686 -0.0004 1.1013
17. B(H 17,C 5) 1.1110 0.000209 0.0005 1.1115
18. B(H 18,C 5) 1.1105 -0.000228 0.0011 1.1116
19. B(H 19,C 6) 1.1116 -0.000062 -0.0013 1.1103
20. B(H 20,C 6) 1.1115 0.000220 -0.0000 1.1115
21. B(H 21,C 7) 1.1106 -0.000049 0.0002 1.1108
22. B(H 22,C 7) 1.1144 0.000102 -0.0003 1.1141
23. B(H 23,C 8) 1.1066 0.000469 0.0007 1.1074
24. B(H 24,C 9) 1.1031 0.000254 0.0008 1.1038
25. B(H 25,C 9) 1.1017 0.000699 -0.0002 1.1015
26. A(H 10,C 0,H 11) 118.38 0.002347 -0.92 117.47
27. A(C 1,C 0,H 11) 119.44 -0.003436 1.21 120.65
28. A(C 1,C 0,H 10) 122.17 0.001089 -0.29 121.89
29. A(C 0,C 1,H 12) 120.02 0.000961 -0.32 119.70
30. A(C 0,C 1,C 2) 124.92 -0.001739 0.69 125.60
31. A(C 2,C 1,H 12) 115.06 0.000777 -0.36 114.69
32. A(C 1,C 2,H 13) 108.34 0.001504 -1.18 107.16
33. A(C 1,C 2,C 3) 107.75 -0.001759 1.15 108.90
34. A(C 3,C 2,C 5) 113.80 0.001055 -0.01 113.79
35. A(C 5,C 2,H 13) 109.22 -0.000209 -0.34 108.88
36. A(C 1,C 2,C 5) 111.20 -0.000308 0.35 111.55
37. A(C 3,C 2,H 13) 106.29 -0.000228 -0.00 106.29
38. A(C 2,C 3,C 4) 126.77 -0.001250 0.70 127.47
39. A(C 4,C 3,H 14) 119.32 0.001061 -0.46 118.86
40. A(C 2,C 3,H 14) 113.90 0.000189 -0.24 113.66
41. A(H 15,C 4,H 16) 118.45 0.002944 -1.16 117.30
42. A(C 3,C 4,H 16) 120.02 -0.001463 0.57 120.59
43. A(C 3,C 4,H 15) 121.53 -0.001481 0.59 122.12
44. A(H 17,C 5,H 18) 108.17 0.002795 -2.02 106.16
45. A(C 6,C 5,H 18) 108.28 -0.001268 0.30 108.58
46. A(C 2,C 5,H 18) 108.26 -0.000947 0.51 108.77
47. A(C 6,C 5,H 17) 108.68 -0.001992 1.13 109.81
48. A(C 2,C 5,C 6) 114.51 0.000740 0.26 114.77
49. A(C 2,C 5,H 17) 108.76 0.000850 -0.29 108.47
50. A(C 5,C 6,H 20) 109.07 0.000281 -0.83 108.24
51. A(C 7,C 6,H 19) 107.39 -0.000598 0.68 108.07
52. A(C 5,C 6,H 19) 109.12 -0.000519 0.28 109.40
53. A(C 5,C 6,C 7) 116.02 0.001081 -0.29 115.73
54. A(H 19,C 6,H 20) 105.53 -0.001384 1.02 106.55
55. A(C 7,C 6,H 20) 109.20 0.000877 -0.67 108.53
56. A(H 21,C 7,H 22) 105.76 -0.000150 0.01 105.77
57. A(C 8,C 7,H 22) 109.01 -0.000274 0.08 109.09
58. A(C 6,C 7,H 22) 108.75 0.000041 -0.15 108.61
59. A(C 8,C 7,H 21) 109.54 0.000156 -0.28 109.26
60. A(C 6,C 7,H 21) 108.36 -0.001015 0.49 108.85
61. A(C 6,C 7,C 8) 115.01 0.001140 -0.15 114.85
62. A(C 9,C 8,H 23) 119.85 0.003227 -1.09 118.76
63. A(C 7,C 8,H 23) 115.92 -0.000345 0.08 115.99
64. A(C 7,C 8,C 9) 124.23 -0.002882 1.01 125.24
65. A(H 24,C 9,H 25) 120.23 0.005401 -2.07 118.16
66. A(C 8,C 9,H 25) 120.59 -0.002007 0.83 121.42
67. A(C 8,C 9,H 24) 119.18 -0.003395 1.24 120.42
68. D(C 2,C 1,C 0,H 10) 179.35 -0.000100 0.12 179.47
69. D(H 12,C 1,C 0,H 11) -179.59 0.000001 0.09 -179.50
70. D(H 12,C 1,C 0,H 10) 0.09 -0.000029 0.15 0.24
71. D(C 2,C 1,C 0,H 11) -0.32 -0.000070 0.06 -0.26
72. D(C 3,C 2,C 1,H 12) 64.33 -0.000232 1.81 66.13
73. D(C 5,C 2,C 1,C 0) 119.68 -0.000056 0.84 120.52
74. D(C 3,C 2,C 1,C 0) -114.97 -0.000166 1.83 -113.14
75. D(H 13,C 2,C 1,C 0) -0.36 -0.000574 1.83 1.47
76. D(C 5,C 2,C 1,H 12) -61.02 -0.000122 0.82 -60.20
77. D(H 14,C 3,C 2,C 5) -178.03 -0.000519 0.97 -177.06
78. D(H 14,C 3,C 2,C 1) 58.17 0.000471 -0.27 57.90
79. D(C 4,C 3,C 2,H 13) 123.09 -0.000304 0.73 123.82
80. D(C 4,C 3,C 2,C 5) 2.84 -0.000517 1.16 4.00
81. D(C 4,C 3,C 2,C 1) -120.95 0.000473 -0.08 -121.04
82. D(H 15,C 4,C 3,C 2) -0.84 -0.000038 -0.05 -0.90
83. D(H 16,C 4,C 3,H 14) 0.15 -0.000159 0.40 0.55
84. D(H 16,C 4,C 3,C 2) 179.24 -0.000169 0.20 179.44
85. D(H 15,C 4,C 3,H 14) -179.93 -0.000028 0.14 -179.79
86. D(H 17,C 5,C 2,H 13) -59.15 0.001391 -2.77 -61.92
87. D(H 17,C 5,C 2,C 3) 59.44 0.001631 -3.02 56.42
88. D(H 17,C 5,C 2,C 1) -178.66 -0.000146 -1.29 -179.95
89. D(C 6,C 5,C 2,H 13) 62.63 -0.000047 -1.38 61.26
90. D(C 6,C 5,C 2,C 3) -178.78 0.000193 -1.62 -180.40
91. D(C 6,C 5,C 2,C 1) -56.88 -0.001584 0.11 -56.77
92. D(H 19,C 6,C 5,H 18) -59.09 0.000612 1.18 -57.91
93. D(H 19,C 6,C 5,H 17) -176.38 -0.000924 2.79 -173.58
94. D(H 19,C 6,C 5,C 2) 61.80 -0.001039 2.20 64.00
95. D(C 7,C 6,C 5,H 18) 179.50 0.001044 0.27 179.77
96. D(C 7,C 6,C 5,H 17) 62.21 -0.000491 1.88 64.09
97. D(C 7,C 6,C 5,C 2) -59.61 -0.000606 1.29 -58.33
98. D(C 8,C 7,C 6,C 5) -57.68 -0.000778 1.53 -56.15
99. D(H 21,C 7,C 6,H 20) -56.91 0.000906 -0.31 -57.22
100. D(H 21,C 7,C 6,H 19) 57.05 -0.000588 0.91 57.96
101. D(H 21,C 7,C 6,C 5) 179.38 -0.000994 1.62 181.00
102. D(C 8,C 7,C 6,H 20) 66.03 0.001122 -0.39 65.63
103. D(C 8,C 7,C 6,H 19) 179.99 -0.000372 0.83 180.81
104. D(H 23,C 8,C 7,H 21) -176.31 -0.000425 1.81 -174.49
105. D(H 23,C 8,C 7,C 6) 61.39 -0.000026 1.50 62.90
106. D(C 9,C 8,C 7,H 22) 118.98 -0.000587 1.69 120.67
107. D(C 9,C 8,C 7,H 21) 3.69 -0.000341 1.78 5.47
108. D(C 9,C 8,C 7,C 6) -118.61 0.000058 1.47 -117.15
109. D(H 25,C 9,C 8,H 23) 0.07 0.000001 0.10 0.16
110. D(H 25,C 9,C 8,C 7) -179.93 -0.000085 0.13 -179.80
111. D(H 24,C 9,C 8,H 23) 179.90 0.000015 0.04 179.94
112. D(H 24,C 9,C 8,C 7) -0.10 -0.000071 0.08 -0.02
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.609 %)
Internal coordinates : 0.000 s ( 0.833 %)
B/P matrices and projection : 0.001 s (41.282 %)
Hessian update/contruction : 0.000 s ( 8.686 %)
Making the step : 0.001 s (30.769 %)
Converting the step to Cartesian: 0.000 s ( 3.173 %)
Storing new data : 0.000 s ( 0.833 %)
Checking convergence : 0.000 s ( 0.994 %)
Final printing : 0.000 s (12.756 %)
Total time : 0.003 s
Time for energy+gradient : 12.495 s
Time for complete geometry iter : 13.190 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.111450 2.079176 -0.303138
C -2.005465 0.919099 0.369241
C -1.183556 -0.278866 -0.062255
C -2.123703 -1.424885 -0.399450
C -2.159780 -2.647621 0.163652
C -0.115003 -0.640501 0.989603
C 0.854262 0.499386 1.340487
C 1.662482 1.080907 0.157335
C 2.474739 0.072927 -0.609972
C 3.817165 0.074134 -0.714308
H -2.734888 2.909276 0.063784
H -1.572273 2.229318 -1.255062
H -2.559701 0.782365 1.318286
H -0.673458 -0.002041 -1.014347
H -2.856471 -1.179693 -1.191081
H -1.457742 -2.947606 0.958839
H -2.900105 -3.394039 -0.164475
H 0.455815 -1.520792 0.622697
H -0.626383 -0.969443 1.920188
H 0.290375 1.330386 1.813964
H 1.568341 0.125025 2.105555
H 2.334382 1.878643 0.539395
H 0.956900 1.587585 -0.540288
H 1.901198 -0.723906 -1.122178
H 4.415848 0.856106 -0.215747
H 4.348474 -0.694943 -1.296935
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -3.990062 3.929074 -0.572848
1 C 6.0000 0 12.011 -3.789780 1.736846 0.697764
2 C 6.0000 0 12.011 -2.236597 -0.526981 -0.117644
3 C 6.0000 0 12.011 -4.013216 -2.692643 -0.754851
4 C 6.0000 0 12.011 -4.081392 -5.003279 0.309258
5 C 6.0000 0 12.011 -0.217323 -1.210371 1.870079
6 C 6.0000 0 12.011 1.614320 0.943702 2.533153
7 C 6.0000 0 12.011 3.141636 2.042619 0.297321
8 C 6.0000 0 12.011 4.676579 0.137813 -1.152680
9 C 6.0000 0 12.011 7.213397 0.140093 -1.349847
10 H 1.0000 0 1.008 -5.168190 5.497735 0.120535
11 H 1.0000 0 1.008 -2.971166 4.212801 -2.371723
12 H 1.0000 0 1.008 -4.837133 1.478456 2.491199
13 H 1.0000 0 1.008 -1.272652 -0.003857 -1.916838
14 H 1.0000 0 1.008 -5.397948 -2.229296 -2.250817
15 H 1.0000 0 1.008 -2.754732 -5.570168 1.811944
16 H 1.0000 0 1.008 -5.480405 -6.413805 -0.310812
17 H 1.0000 0 1.008 0.861365 -2.873880 1.176726
18 H 1.0000 0 1.008 -1.183693 -1.831982 3.628629
19 H 1.0000 0 1.008 0.548729 2.514065 3.427895
20 H 1.0000 0 1.008 2.963735 0.236264 3.978922
21 H 1.0000 0 1.008 4.411343 3.550121 1.019309
22 H 1.0000 0 1.008 1.808279 3.000101 -1.020995
23 H 1.0000 0 1.008 3.592744 -1.367984 -2.120609
24 H 1.0000 0 1.008 8.344743 1.617805 -0.407702
25 H 1.0000 0 1.008 8.217426 -1.313253 -2.450853
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.345029674477 0.00000000 0.00000000
C 2 1 0 1.515534512673 125.60316257 0.00000000
C 3 2 1 1.520176060338 108.88444961 246.87233548
C 4 3 2 1.346650767001 127.46815447 238.95798622
C 3 2 1 1.542398079078 111.52343542 120.52195572
C 6 3 2 1.536858275439 114.75419350 303.22451361
C 7 6 3 1.546361793087 115.71316303 301.66696331
C 8 7 6 1.504840748961 114.85655257 303.83390277
C 9 8 7 1.346475188946 125.24333587 242.85058860
H 1 2 3 1.101077956333 121.88796297 179.47213178
H 1 2 3 1.104270387779 120.64565093 359.73591465
H 2 1 3 1.107501256578 119.69793033 180.76477814
H 3 2 1 1.115039098398 107.15525543 1.45842415
H 4 3 2 1.106231849588 113.65930415 57.89671848
H 5 4 3 1.102348079846 122.11807153 359.10392572
H 5 4 3 1.101312640889 120.58479499 179.43750566
H 6 3 2 1.111470109111 108.44341426 180.05125309
H 6 3 2 1.111620991554 108.75825733 65.02574712
H 7 6 3 1.110274882963 109.40170602 63.99043344
H 7 6 3 1.111478492839 108.21155673 179.69883315
H 8 7 6 1.110766420738 108.84831871 180.98862743
H 8 7 6 1.114112434806 108.60918767 66.27743217
H 9 8 7 1.107360356045 115.99414263 62.89187517
H 10 9 8 1.103840735674 120.42224403 0.00000000
H 10 9 8 1.101464389973 121.41801773 180.20494322
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.541737726758 0.00000000 0.00000000
C 2 1 0 2.863945175458 125.60316257 0.00000000
C 3 2 1 2.872716429382 108.88444961 246.87233548
C 4 3 2 2.544801147668 127.46815447 238.95798622
C 3 2 1 2.914709958943 111.52343542 120.52195572
C 6 3 2 2.904241247231 114.75419350 303.22451361
C 7 6 3 2.922200292894 115.71316303 301.66696331
C 8 7 6 2.843736890700 114.85655257 303.83390277
C 9 8 7 2.544469353229 125.24333587 242.85058860
H 1 2 3 2.080735789566 121.88796297 179.47213178
H 1 2 3 2.086768610701 120.64565093 359.73591465
H 2 1 3 2.092874067906 119.69793033 180.76477814
H 3 2 1 2.107118524587 107.15525543 1.45842415
H 4 3 2 2.090475236343 113.65930415 57.89671848
H 5 4 3 2.083135975163 122.11807153 359.10392572
H 5 4 3 2.081179279106 120.58479499 179.43750566
H 6 3 2 2.100374112259 108.44341426 180.05125309
H 6 3 2 2.100659238755 108.75825733 65.02574712
H 7 6 3 2.098115462172 109.40170602 63.99043344
H 7 6 3 2.100389955209 108.21155673 179.69883315
H 8 7 6 2.099044333951 108.84831871 180.98862743
H 8 7 6 2.105367384180 108.60918767 66.27743217
H 9 8 7 2.092607804487 115.99414263 62.89187517
H 10 9 8 2.085956685890 120.42224403 0.00000000
H 10 9 8 2.081466043316 121.41801773 180.20494322
************************************************************
* 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 ... 5272
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12928
la=0 lb=0: 1789 shell pairs
la=1 lb=0: 2004 shell pairs
la=1 lb=1: 585 shell pairs
la=2 lb=0: 542 shell pairs
la=2 lb=1: 306 shell pairs
la=2 lb=2: 46 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.32
MB left = 4085.68
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.345359905524 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.013e-03
Time for diagonalization ... 0.012 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.003 sec
Total time needed ... 0.060 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 ... 111136
Total number of batches ... 1749
Average number of points per batch ... 63
Average number of grid points per atom ... 4274
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.8 seconds
Maximum memory used throughout the entire STARTUP-calculation: 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 0.9 sec
Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7924192609524425 0.00e+00 5.21e-04 4.25e-03 1.95e-02 0.700 0.3
2 -389.7931425280454505 -7.23e-04 4.86e-04 3.79e-03 1.50e-02 0.700 0.5
***Turning on AO-DIIS***
3 -389.7937007978392785 -5.58e-04 3.82e-04 2.83e-03 1.09e-02 0.700 0.5
4 -389.7940979285466483 -3.97e-04 9.44e-04 6.71e-03 7.74e-03 0.000 0.5
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.7950289741870620 -9.31e-04 3.54e-05 1.83e-04 1.43e-04 0.3
*** Restarting incremental Fock matrix formation ***
6 -389.7950296211503201 -6.47e-07 2.86e-05 1.46e-04 5.99e-05 0.5
7 -389.7950297602410501 -1.39e-07 1.36e-05 1.24e-04 3.69e-05 0.2
8 -389.7950297252655218 3.50e-08 1.05e-05 7.19e-05 7.02e-05 0.2
9 -389.7950297837337530 -5.85e-08 7.28e-06 6.70e-05 1.17e-05 0.2
10 -389.7950297778327240 5.90e-09 4.58e-06 3.86e-05 8.64e-06 0.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79502978732262 Eh -10606.86200 eV
Components:
Nuclear Repulsion : 502.34535990552388 Eh 13669.51219 eV
Electronic Energy : -892.14038969284650 Eh -24276.37419 eV
One Electron Energy: -1519.98204148568630 Eh -41360.81409 eV
Two Electron Energy: 627.84165179283980 Eh 17084.43990 eV
Virial components:
Potential Energy : -774.67956010962598 Eh -21080.10252 eV
Kinetic Energy : 384.88453032230331 Eh 10473.24052 eV
Virial Ratio : 2.01275837057132
DFT components:
N(Alpha) : 37.999953581781 electrons
N(Beta) : 37.999953581781 electrons
N(Total) : 75.999907163562 electrons
E(X) : -56.948972697926 Eh
E(C) : -2.469864491252 Eh
E(XC) : -59.418837189178 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.9010e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.8587e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.5796e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4314e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.6392e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8755e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 4 sec
Finished LeanSCF after 4.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024410923
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.819440710669
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 1.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000398909 0.000537072 -0.000165103
2 C : -0.000431739 0.000304018 0.000021373
3 C : -0.000250928 -0.000086938 -0.000080971
4 C : -0.000306251 -0.000354378 -0.000184416
5 C : -0.000222273 -0.000506527 -0.000028007
6 C : 0.000053100 -0.000231084 0.000315619
7 C : 0.000235632 0.000104700 0.000430765
8 C : 0.000358308 0.000262052 0.000012018
9 C : 0.000430248 -0.000006324 -0.000228380
10 C : 0.000417924 -0.000046554 -0.000180290
11 H : -0.000059767 0.000091888 -0.000010218
12 H : -0.000094223 0.000135414 -0.000071443
13 H : -0.000119461 0.000091725 0.000044835
14 H : -0.000095120 -0.000015168 -0.000068856
15 H : -0.000078794 -0.000087730 -0.000066683
16 H : -0.000057295 -0.000132929 0.000008242
17 H : -0.000045050 -0.000081920 -0.000009396
18 H : 0.000029474 -0.000085207 0.000063697
19 H : 0.000017685 -0.000044849 0.000117309
20 H : 0.000070958 0.000045195 0.000125565
21 H : 0.000040677 0.000008961 0.000124514
22 H : 0.000070855 0.000068238 0.000012959
23 H : 0.000127815 0.000088407 -0.000030174
24 H : 0.000153406 -0.000027168 -0.000095801
25 H : 0.000087636 -0.000007729 -0.000027502
26 H : 0.000066091 -0.000023163 -0.000029654
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 ... 0.0016508793
RMS gradient ... 0.0001869253
MAX gradient ... 0.0005370718
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000969182 0.002217763 0.000230367
2 C : 0.000113046 0.000418601 -0.000665082
3 C : 0.000818907 0.001521769 -0.000486385
4 C : -0.000269697 -0.000264144 -0.000189864
5 C : -0.000784850 -0.003114641 0.000727447
6 C : -0.000351700 -0.001606072 0.001366036
7 C : -0.001446775 0.001132988 0.001328165
8 C : 0.000151518 0.000244660 -0.000494939
9 C : 0.000412665 -0.000143569 -0.000236059
10 C : 0.003913071 -0.000050098 -0.000737593
11 H : -0.000095257 -0.000031436 0.000132221
12 H : 0.000615887 -0.000872818 -0.000316394
13 H : -0.000219030 -0.000483260 0.000504496
14 H : 0.000064392 -0.000156764 -0.000092687
15 H : -0.000190933 0.000542537 -0.000438923
16 H : 0.000897210 0.000450405 0.000456380
17 H : -0.000539644 0.000253901 -0.000459744
18 H : 0.000467824 0.000186784 -0.000581477
19 H : -0.000073364 0.000228712 -0.000061829
20 H : 0.000194025 -0.000266558 -0.000177835
21 H : 0.000198054 -0.000355855 -0.000062159
22 H : 0.000145208 -0.000019042 -0.000133766
23 H : 0.000032508 0.000252220 0.000048630
24 H : -0.001010432 -0.000243516 0.000074413
25 H : -0.001213742 0.000862702 0.000754929
26 H : -0.000859709 -0.000705268 -0.000488350
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0003444190 -0.0001163242 -0.0005369669
Norm of the Cartesian gradient ... 0.0075827904
RMS gradient ... 0.0008585819
MAX gradient ... 0.0039130714
-------
TIMINGS
-------
Total SCF gradient time .... 1.633 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.109 sec ( 6.7%)
RI-J Coulomb gradient .... 0.317 sec ( 19.4%)
XC gradient .... 1.164 sec ( 71.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... -389.819440711 Eh
Current gradient norm .... 0.007582790 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 .... 0.997428313
Lowest eigenvalues of augmented Hessian:
-0.000178409 0.011238385 0.012451300 0.013256507 0.013910710
Length of the computed step .... 0.071855981
The final length of the internal step .... 0.071855981
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0067897520
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0211535768 RMS(Int)= 0.5923643233
done
Storing new coordinates .... done
The predicted energy change is .... -0.000089665
Previously predicted energy change .... -0.000758809
Actually observed energy change .... -0.000875847
Ratio of predicted to observed change .... 1.154238238
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0008758466 0.0000050000 NO
RMS gradient 0.0006275520 0.0001000000 NO
MAX gradient 0.0025186693 0.0003000000 NO
RMS step 0.0067897520 0.0020000000 NO
MAX step 0.0221941371 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0033 Max(Angles) 0.74
Max(Dihed) 1.27 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) 1.3450 0.001141 -0.0010 1.3440
2. B(C 2,C 1) 1.5155 0.001244 -0.0013 1.5142
3. B(C 3,C 2) 1.5202 0.002134 -0.0033 1.5168
4. B(C 4,C 3) 1.3467 0.002519 -0.0017 1.3450
5. B(C 5,C 2) 1.5424 0.000888 -0.0014 1.5410
6. B(C 6,C 5) 1.5369 0.000841 -0.0014 1.5355
7. B(C 7,C 6) 1.5464 0.001838 -0.0015 1.5448
8. B(C 8,C 7) 1.5048 0.001170 -0.0018 1.5030
9. B(C 9,C 8) 1.3465 0.001870 -0.0015 1.3450
10. B(H 10,C 0) 1.1011 0.000072 0.0000 1.1011
11. B(H 11,C 0) 1.1043 0.000456 -0.0005 1.1038
12. B(H 12,C 1) 1.1075 0.000601 -0.0006 1.1069
13. B(H 13,C 2) 1.1150 0.000069 0.0001 1.1152
14. B(H 14,C 3) 1.1062 0.000556 -0.0006 1.1056
15. B(H 15,C 4) 1.1023 0.000786 -0.0008 1.1016
16. B(H 16,C 4) 1.1013 0.000325 -0.0004 1.1009
17. B(H 17,C 5) 1.1115 0.000283 -0.0002 1.1112
18. B(H 18,C 5) 1.1116 -0.000086 0.0004 1.1120
19. B(H 19,C 6) 1.1103 -0.000371 0.0003 1.1106
20. B(H 20,C 6) 1.1115 0.000202 -0.0003 1.1112
21. B(H 21,C 7) 1.1108 0.000028 -0.0000 1.1107
22. B(H 22,C 7) 1.1141 0.000067 -0.0001 1.1140
23. B(H 23,C 8) 1.1074 0.000663 -0.0007 1.1067
24. B(H 24,C 9) 1.1038 0.000296 -0.0002 1.1037
25. B(H 25,C 9) 1.1015 0.000334 -0.0003 1.1012
26. A(H 10,C 0,H 11) 117.47 0.000811 -0.32 117.15
27. A(C 1,C 0,H 11) 120.65 -0.001318 0.44 121.09
28. A(C 1,C 0,H 10) 121.89 0.000507 -0.12 121.76
29. A(C 0,C 1,H 12) 119.70 0.000246 -0.11 119.59
30. A(C 0,C 1,C 2) 125.60 0.000364 0.06 125.66
31. A(C 2,C 1,H 12) 114.69 -0.000610 0.05 114.74
32. A(C 1,C 2,H 13) 107.16 -0.000063 -0.21 106.94
33. A(C 1,C 2,C 3) 108.88 0.000090 0.16 109.05
34. A(C 3,C 2,C 5) 113.76 -0.000360 0.11 113.87
35. A(C 5,C 2,H 13) 108.88 -0.000042 -0.05 108.83
36. A(C 1,C 2,C 5) 111.52 0.000301 -0.03 111.49
37. A(C 3,C 2,H 13) 106.30 0.000076 -0.00 106.30
38. A(C 2,C 3,C 4) 127.47 0.000967 -0.02 127.45
39. A(C 4,C 3,H 14) 118.86 -0.000011 -0.10 118.77
40. A(C 2,C 3,H 14) 113.66 -0.000956 0.12 113.78
41. A(H 15,C 4,H 16) 117.30 0.000995 -0.40 116.90
42. A(C 3,C 4,H 16) 120.58 -0.000374 0.17 120.76
43. A(C 3,C 4,H 15) 122.12 -0.000621 0.22 122.34
44. A(H 17,C 5,H 18) 106.16 0.000321 -0.49 105.67
45. A(C 6,C 5,H 18) 108.57 -0.000042 0.01 108.58
46. A(C 2,C 5,H 18) 108.76 -0.000005 0.04 108.80
47. A(C 6,C 5,H 17) 109.81 -0.000176 0.28 110.09
48. A(C 2,C 5,C 6) 114.75 0.000018 0.10 114.85
49. A(C 2,C 5,H 17) 108.44 -0.000088 0.02 108.46
50. A(C 5,C 6,H 20) 108.21 -0.000271 -0.05 108.16
51. A(C 7,C 6,H 19) 108.08 -0.000105 0.09 108.16
52. A(C 5,C 6,H 19) 109.40 -0.000035 0.00 109.40
53. A(C 5,C 6,C 7) 115.71 0.000423 -0.08 115.63
54. A(H 19,C 6,H 20) 106.55 0.000227 0.09 106.64
55. A(C 7,C 6,H 20) 108.51 -0.000247 -0.05 108.47
56. A(H 21,C 7,H 22) 105.77 -0.000201 0.09 105.86
57. A(C 8,C 7,H 22) 109.10 -0.000001 0.02 109.12
58. A(C 6,C 7,H 22) 108.61 -0.000428 0.03 108.64
59. A(C 8,C 7,H 21) 109.27 -0.000604 0.06 109.32
60. A(C 6,C 7,H 21) 108.85 -0.000141 0.06 108.91
61. A(C 6,C 7,C 8) 114.86 0.001262 -0.25 114.61
62. A(C 9,C 8,H 23) 118.76 0.000812 -0.33 118.43
63. A(C 7,C 8,H 23) 115.99 -0.000844 0.17 116.16
64. A(C 7,C 8,C 9) 125.24 0.000032 0.16 125.41
65. A(H 24,C 9,H 25) 118.16 0.001952 -0.74 117.42
66. A(C 8,C 9,H 25) 121.42 -0.000471 0.25 121.66
67. A(C 8,C 9,H 24) 120.42 -0.001481 0.49 120.91
68. D(C 2,C 1,C 0,H 10) 179.47 -0.000031 0.04 179.51
69. D(H 12,C 1,C 0,H 11) -179.50 0.000006 0.01 -179.49
70. D(H 12,C 1,C 0,H 10) 0.24 -0.000019 0.05 0.29
71. D(C 2,C 1,C 0,H 11) -0.26 -0.000006 0.00 -0.26
72. D(C 3,C 2,C 1,H 12) 66.14 -0.000183 0.77 66.91
73. D(C 5,C 2,C 1,C 0) 120.52 0.000005 0.52 121.04
74. D(C 3,C 2,C 1,C 0) -113.13 -0.000177 0.78 -112.35
75. D(H 13,C 2,C 1,C 0) 1.46 -0.000077 0.74 2.20
76. D(C 5,C 2,C 1,H 12) -60.21 -0.000001 0.51 -59.70
77. D(H 14,C 3,C 2,C 5) -177.05 0.000038 0.41 -176.64
78. D(H 14,C 3,C 2,C 1) 57.90 -0.000166 0.25 58.14
79. D(C 4,C 3,C 2,H 13) 123.82 -0.000127 0.40 124.22
80. D(C 4,C 3,C 2,C 5) 4.01 0.000086 0.39 4.40
81. D(C 4,C 3,C 2,C 1) -121.04 -0.000118 0.22 -120.82
82. D(H 15,C 4,C 3,C 2) -0.90 -0.000124 0.14 -0.75
83. D(H 16,C 4,C 3,H 14) 0.55 -0.000073 0.15 0.70
84. D(H 16,C 4,C 3,C 2) 179.44 -0.000131 0.18 179.61
85. D(H 15,C 4,C 3,H 14) -179.79 -0.000065 0.12 -179.67
86. D(H 17,C 5,C 2,H 13) -61.92 0.000322 -1.15 -63.07
87. D(H 17,C 5,C 2,C 3) 56.42 0.000164 -1.11 55.31
88. D(H 17,C 5,C 2,C 1) -179.95 0.000246 -0.83 -180.78
89. D(C 6,C 5,C 2,H 13) 61.26 0.000038 -0.73 60.53
90. D(C 6,C 5,C 2,C 3) 179.60 -0.000121 -0.69 178.91
91. D(C 6,C 5,C 2,C 1) -56.78 -0.000039 -0.41 -57.19
92. D(H 19,C 6,C 5,H 18) -57.91 0.000148 0.13 -57.78
93. D(H 19,C 6,C 5,H 17) -173.57 -0.000117 0.55 -173.02
94. D(H 19,C 6,C 5,C 2) 63.99 0.000122 0.27 64.26
95. D(C 7,C 6,C 5,H 18) 179.76 0.000010 0.06 179.83
96. D(C 7,C 6,C 5,H 17) 64.11 -0.000255 0.48 64.59
97. D(C 7,C 6,C 5,C 2) -58.33 -0.000016 0.20 -58.14
98. D(C 8,C 7,C 6,C 5) -56.17 0.000109 0.23 -55.93
99. D(H 21,C 7,C 6,H 20) -57.20 -0.000135 0.13 -57.07
100. D(H 21,C 7,C 6,H 19) 57.96 -0.000051 0.25 58.21
101. D(H 21,C 7,C 6,C 5) -179.01 0.000117 0.27 -178.74
102. D(C 8,C 7,C 6,H 20) 65.64 -0.000144 0.09 65.73
103. D(C 8,C 7,C 6,H 19) -179.19 -0.000060 0.21 -178.98
104. D(H 23,C 8,C 7,H 21) -174.49 0.000036 0.94 -173.54
105. D(H 23,C 8,C 7,C 6) 62.89 -0.000210 1.00 63.89
106. D(C 9,C 8,C 7,H 22) 120.67 -0.000535 1.27 121.94
107. D(C 9,C 8,C 7,H 21) 5.47 0.000036 1.11 6.58
108. D(C 9,C 8,C 7,C 6) -117.15 -0.000210 1.16 -115.98
109. D(H 25,C 9,C 8,H 23) 0.16 0.000047 0.03 0.19
110. D(H 25,C 9,C 8,C 7) -179.80 0.000048 -0.15 -179.95
111. D(H 24,C 9,C 8,H 23) 179.94 0.000034 0.04 179.97
112. D(H 24,C 9,C 8,C 7) -0.02 0.000035 -0.14 -0.16
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.855 %)
Internal coordinates : 0.000 s ( 0.783 %)
B/P matrices and projection : 0.002 s (29.094 %)
Hessian update/contruction : 0.001 s ( 7.984 %)
Making the step : 0.004 s (47.917 %)
Converting the step to Cartesian: 0.000 s ( 3.637 %)
Storing new data : 0.000 s ( 1.072 %)
Checking convergence : 0.000 s ( 1.120 %)
Final printing : 0.001 s ( 7.490 %)
Total time : 0.008 s
Time for energy+gradient : 9.645 s
Time for complete geometry iter : 10.226 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.127443 2.074995 -0.300834
C -2.007536 0.918423 0.373189
C -1.180094 -0.273702 -0.059243
C -2.109103 -1.421779 -0.405135
C -2.142539 -2.644024 0.155154
C -0.111807 -0.630800 0.992397
C 0.857553 0.508185 1.339849
C 1.660987 1.087111 0.154171
C 2.462902 0.073383 -0.612929
C 3.804434 0.050322 -0.706952
H -2.755148 2.899913 0.070533
H -1.599649 2.234810 -1.256952
H -2.554730 0.781576 1.325560
H -0.669346 0.012431 -1.008361
H -2.837097 -1.181606 -1.201879
H -1.448904 -2.944068 0.956607
H -2.872573 -3.397065 -0.179600
H 0.453986 -1.516803 0.632236
H -0.621926 -0.958736 1.924503
H 0.295061 1.339254 1.815588
H 1.574701 0.132677 2.101088
H 2.338466 1.881947 0.532333
H 0.953977 1.594895 -0.540962
H 1.884515 -0.712310 -1.135277
H 4.421373 0.814156 -0.202901
H 4.329943 -0.723186 -1.288394
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.020285 3.921173 -0.568495
1 C 6.0000 0 12.011 -3.793694 1.735568 0.705225
2 C 6.0000 0 12.011 -2.230055 -0.517222 -0.111953
3 C 6.0000 0 12.011 -3.985627 -2.686773 -0.765594
4 C 6.0000 0 12.011 -4.048812 -4.996481 0.293199
5 C 6.0000 0 12.011 -0.211285 -1.192040 1.875359
6 C 6.0000 0 12.011 1.620540 0.960330 2.531947
7 C 6.0000 0 12.011 3.138810 2.054342 0.291341
8 C 6.0000 0 12.011 4.654210 0.138675 -1.158267
9 C 6.0000 0 12.011 7.189339 0.095094 -1.335945
10 H 1.0000 0 1.008 -5.206476 5.480041 0.133288
11 H 1.0000 0 1.008 -3.022898 4.223178 -2.375295
12 H 1.0000 0 1.008 -4.827740 1.476965 2.504946
13 H 1.0000 0 1.008 -1.264880 0.023491 -1.905525
14 H 1.0000 0 1.008 -5.361337 -2.232912 -2.271223
15 H 1.0000 0 1.008 -2.738031 -5.563482 1.807725
16 H 1.0000 0 1.008 -5.428376 -6.419523 -0.339395
17 H 1.0000 0 1.008 0.857910 -2.866342 1.194753
18 H 1.0000 0 1.008 -1.175269 -1.811748 3.636784
19 H 1.0000 0 1.008 0.557584 2.530824 3.430963
20 H 1.0000 0 1.008 2.975754 0.250724 3.970481
21 H 1.0000 0 1.008 4.419061 3.556364 1.005964
22 H 1.0000 0 1.008 1.802756 3.013915 -1.022269
23 H 1.0000 0 1.008 3.561218 -1.346070 -2.145362
24 H 1.0000 0 1.008 8.355184 1.538531 -0.383428
25 H 1.0000 0 1.008 8.182407 -1.366624 -2.434711
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344003195622 0.00000000 0.00000000
C 2 1 0 1.514206226854 125.66401627 0.00000000
C 3 2 1 1.516832037052 109.04649172 247.64682800
C 4 3 2 1.344962413025 127.44941889 239.18028408
C 3 2 1 1.541007223303 111.49191397 121.04901895
C 6 3 2 1.535469953115 114.84599510 302.81571733
C 7 6 3 1.544827616743 115.63524867 301.86235012
C 8 7 6 1.503047853221 114.60984428 304.06510523
C 9 8 7 1.345021199476 125.40716545 244.01373307
H 1 2 3 1.101097505897 121.76363899 179.51292544
H 1 2 3 1.103752046035 121.08859205 359.73778820
H 2 1 3 1.106869041874 119.59009805 180.77378801
H 3 2 1 1.115150398617 106.93786198 2.19735711
H 4 3 2 1.105649464653 113.77698499 58.14011317
H 5 4 3 1.101582052984 122.34077913 359.24693248
H 5 4 3 1.100945526756 120.75737403 179.61492038
H 6 3 2 1.111232839278 108.45420745 179.21591461
H 6 3 2 1.112018169117 108.80524764 64.73136096
H 7 6 3 1.110585870579 109.40677954 64.25240819
H 7 6 3 1.111212882768 108.16659976 180.04156917
H 8 7 6 1.110742589426 108.90958347 181.26475021
H 8 7 6 1.113964413185 108.64377941 66.39554471
H 9 8 7 1.106658191738 116.16052959 63.88401357
H 10 9 8 1.103685743272 120.91318066 359.83798055
H 10 9 8 1.101157907268 121.66494330 180.05559926
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539797962841 0.00000000 0.00000000
C 2 1 0 2.861435079032 125.66401627 0.00000000
C 3 2 1 2.866397141186 109.04649172 247.64682800
C 4 3 2 2.541610621036 127.44941889 239.18028408
C 3 2 1 2.912081622437 111.49191397 121.04901895
C 6 3 2 2.901617698251 114.84599510 302.81571733
C 7 6 3 2.919301119762 115.63524867 301.86235012
C 8 7 6 2.840348808765 114.60984428 304.06510523
C 9 8 7 2.541721711328 125.40716545 244.01373307
H 1 2 3 2.080772732888 121.76363899 179.51292544
H 1 2 3 2.085789086761 121.08859205 359.73778820
H 2 1 3 2.091679355258 119.59009805 180.77378801
H 3 2 1 2.107328851520 106.93786198 2.19735711
H 4 3 2 2.089374688310 113.77698499 58.14011317
H 5 4 3 2.081688394182 122.34077913 359.24693248
H 5 4 3 2.080485533935 120.75737403 179.61492038
H 6 3 2 2.099925737255 108.45420745 179.21591461
H 6 3 2 2.101409795575 108.80524764 64.73136096
H 7 6 3 2.098703143596 109.40677954 64.25240819
H 7 6 3 2.099888024916 108.16659976 180.04156917
H 8 7 6 2.098999299297 108.90958347 181.26475021
H 8 7 6 2.105087663854 108.64377941 66.39554471
H 9 8 7 2.091280906245 116.16052959 63.88401357
H 10 9 8 2.085663792698 120.91318066 359.83798055
H 10 9 8 2.080886874938 121.66494330 180.05559926
************************************************************
* 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 ... 5273
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12932
la=0 lb=0: 1789 shell pairs
la=1 lb=0: 2004 shell pairs
la=1 lb=1: 585 shell pairs
la=2 lb=0: 542 shell pairs
la=2 lb=1: 306 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.33
MB left = 4085.67
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= 502.866267144561 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.007e-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 ... 0.007 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 ... 111135
Total number of batches ... 1748
Average number of points per batch ... 63
Average number of grid points per atom ... 4274
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 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7947222426921599 0.00e+00 1.88e-04 1.92e-03 8.17e-03 0.700 0.2
2 -389.7948304613320261 -1.08e-04 1.80e-04 1.80e-03 6.35e-03 0.700 0.2
***Turning on AO-DIIS***
3 -389.7949152496867100 -8.48e-05 1.45e-04 1.39e-03 4.63e-03 0.700 0.2
4 -389.7949757142220051 -6.05e-05 3.60e-04 3.38e-03 3.30e-03 0.000 0.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -389.7951177125183904 -1.42e-04 1.48e-05 9.30e-05 7.26e-05 0.3
*** Restarting incremental Fock matrix formation ***
6 -389.7951178483663170 -1.36e-07 1.30e-05 9.64e-05 2.60e-05 0.3
7 -389.7951178477188705 6.47e-10 8.01e-06 7.12e-05 4.84e-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 : -389.79511786575813 Eh -10606.86440 eV
Components:
Nuclear Repulsion : 502.86626714456099 Eh 13683.68679 eV
Electronic Energy : -892.66138501031912 Eh -24290.55119 eV
One Electron Energy: -1521.01342645380601 Eh -41388.87950 eV
Two Electron Energy: 628.35204144348688 Eh 17098.32831 eV
Virial components:
Potential Energy : -774.71019568882843 Eh -21080.93616 eV
Kinetic Energy : 384.91507782307025 Eh 10474.07176 eV
Virial Ratio : 2.01267822520824
DFT components:
N(Alpha) : 37.999943795289 electrons
N(Beta) : 37.999943795289 electrons
N(Total) : 75.999887590579 electrons
E(X) : -56.956437797112 Eh
E(C) : -2.470427808512 Eh
E(XC) : -59.426865605624 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.4745e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.1153e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.0087e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 7.2644e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.8442e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0450e-04 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: 14.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024440762
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.819558627370
------------------------- --------------------
************************************************************
* 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 : -0.000401820 0.000535110 -0.000163553
2 C : -0.000433556 0.000302940 0.000023190
3 C : -0.000251682 -0.000086483 -0.000079350
4 C : -0.000305932 -0.000356475 -0.000185813
5 C : -0.000220788 -0.000508478 -0.000029767
6 C : 0.000051834 -0.000228599 0.000317649
7 C : 0.000236036 0.000108389 0.000430355
8 C : 0.000357715 0.000264955 0.000010137
9 C : 0.000430799 -0.000005213 -0.000229939
10 C : 0.000421260 -0.000050820 -0.000181393
11 H : -0.000060139 0.000091465 -0.000009999
12 H : -0.000094074 0.000134730 -0.000070696
13 H : -0.000119878 0.000091311 0.000045314
14 H : -0.000095176 -0.000014341 -0.000067568
15 H : -0.000078307 -0.000088344 -0.000067318
16 H : -0.000056987 -0.000133351 0.000008019
17 H : -0.000044720 -0.000082372 -0.000009858
18 H : 0.000028390 -0.000085097 0.000064242
19 H : 0.000017292 -0.000044244 0.000118379
20 H : 0.000071301 0.000046112 0.000125605
21 H : 0.000040567 0.000009822 0.000124369
22 H : 0.000070432 0.000068807 0.000012384
23 H : 0.000128445 0.000089505 -0.000030483
24 H : 0.000154106 -0.000026553 -0.000096820
25 H : 0.000088316 -0.000008691 -0.000027306
26 H : 0.000066568 -0.000024085 -0.000029778
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 ... 0.0016543671
RMS gradient ... 0.0001873202
MAX gradient ... 0.0005351095
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000418622 0.000659913 0.000327584
2 C : 0.000229557 0.000710748 -0.000949838
3 C : -0.000389570 0.000320470 0.000052992
4 C : 0.000499870 -0.000444784 0.000410131
5 C : -0.000513446 -0.001052789 0.000002499
6 C : 0.000259459 -0.000242388 0.000416829
7 C : -0.001205191 0.000951766 0.000851814
8 C : 0.000186956 -0.000340583 -0.000388661
9 C : 0.000549688 0.000405836 0.000329289
10 C : 0.001292353 -0.000300061 -0.000629967
11 H : 0.000022190 -0.000029791 0.000036133
12 H : 0.000197073 -0.000365630 -0.000078775
13 H : 0.000004634 -0.000345374 0.000164758
14 H : 0.000017992 0.000069636 -0.000023202
15 H : -0.000027504 0.000310362 -0.000133853
16 H : 0.000300047 0.000212133 0.000105763
17 H : -0.000119672 0.000158013 -0.000155780
18 H : -0.000111841 -0.000108042 -0.000126673
19 H : 0.000127502 -0.000166195 -0.000005349
20 H : 0.000059365 -0.000150003 -0.000145432
21 H : 0.000164868 -0.000434549 -0.000280448
22 H : 0.000168100 -0.000017822 -0.000127031
23 H : 0.000000292 0.000109714 0.000044605
24 H : -0.000410181 -0.000076108 0.000126796
25 H : -0.000530946 0.000296967 0.000326365
26 H : -0.000352973 -0.000131439 -0.000150550
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0003092118 -0.0001102101 -0.0005721880
Norm of the Cartesian gradient ... 0.0035799029
RMS gradient ... 0.0004053442
MAX gradient ... 0.0012923532
-------
TIMINGS
-------
Total SCF gradient time .... 1.162 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.061 sec ( 5.3%)
RI-J Coulomb gradient .... 0.248 sec ( 21.3%)
XC gradient .... 0.812 sec ( 69.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... -389.819558627 Eh
Current gradient norm .... 0.003579903 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 .... 0.998412004
Lowest eigenvalues of augmented Hessian:
-0.000062469 0.009331668 0.012446052 0.012742142 0.013920472
Length of the computed step .... 0.056423155
The final length of the internal step .... 0.056423155
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0053314871
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0173814049 RMS(Int)= 0.5933368067
done
Storing new coordinates .... done
The predicted energy change is .... -0.000031334
Previously predicted energy change .... -0.000089665
Actually observed energy change .... -0.000117917
Ratio of predicted to observed change .... 1.315081463
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001179167 0.0000050000 NO
RMS gradient 0.0002700047 0.0001000000 NO
MAX gradient 0.0008248365 0.0003000000 NO
RMS step 0.0053314871 0.0020000000 NO
MAX step 0.0226160070 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0016 Max(Angles) 0.40
Max(Dihed) 1.30 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3440 0.000098 -0.0003 1.3437
2. B(C 2,C 1) 1.5142 0.000323 -0.0007 1.5135
3. B(C 3,C 2) 1.5168 0.000480 -0.0016 1.5153
4. B(C 4,C 3) 1.3450 0.000625 -0.0009 1.3441
5. B(C 5,C 2) 1.5410 0.000329 -0.0009 1.5401
6. B(C 6,C 5) 1.5355 0.000193 -0.0007 1.5348
7. B(C 7,C 6) 1.5448 0.000825 -0.0016 1.5432
8. B(C 8,C 7) 1.5030 0.000148 -0.0006 1.5024
9. B(C 9,C 8) 1.3450 0.000441 -0.0007 1.3443
10. B(H 10,C 0) 1.1011 -0.000025 0.0001 1.1012
11. B(H 11,C 0) 1.1038 0.000110 -0.0003 1.1035
12. B(H 12,C 1) 1.1069 0.000182 -0.0004 1.1064
13. B(H 13,C 2) 1.1152 0.000045 -0.0000 1.1151
14. B(H 14,C 3) 1.1056 0.000177 -0.0004 1.1052
15. B(H 15,C 4) 1.1016 0.000216 -0.0005 1.1011
16. B(H 16,C 4) 1.1009 0.000017 -0.0001 1.1009
17. B(H 17,C 5) 1.1112 0.000069 -0.0001 1.1111
18. B(H 18,C 5) 1.1120 -0.000014 0.0002 1.1122
19. B(H 19,C 6) 1.1106 -0.000202 0.0005 1.1111
20. B(H 20,C 6) 1.1112 0.000059 -0.0002 1.1110
21. B(H 21,C 7) 1.1107 0.000047 -0.0001 1.1106
22. B(H 22,C 7) 1.1140 0.000026 -0.0001 1.1139
23. B(H 23,C 8) 1.1067 0.000207 -0.0005 1.1062
24. B(H 24,C 9) 1.1037 0.000060 -0.0001 1.1036
25. B(H 25,C 9) 1.1012 0.000000 -0.0000 1.1011
26. A(H 10,C 0,H 11) 117.15 0.000313 -0.17 116.98
27. A(C 1,C 0,H 11) 121.09 -0.000544 0.25 121.34
28. A(C 1,C 0,H 10) 121.76 0.000231 -0.08 121.68
29. A(C 0,C 1,H 12) 119.59 0.000145 -0.07 119.52
30. A(C 0,C 1,C 2) 125.66 0.000413 -0.05 125.61
31. A(C 2,C 1,H 12) 114.74 -0.000557 0.13 114.87
32. A(C 1,C 2,H 13) 106.94 -0.000233 0.01 106.94
33. A(C 1,C 2,C 3) 109.05 0.000257 -0.05 109.00
34. A(C 3,C 2,C 5) 113.88 -0.000358 0.10 113.98
35. A(C 5,C 2,H 13) 108.83 -0.000016 0.03 108.86
36. A(C 1,C 2,C 5) 111.49 0.000277 -0.11 111.38
37. A(C 3,C 2,H 13) 106.30 0.000063 0.02 106.32
38. A(C 2,C 3,C 4) 127.45 0.000825 -0.15 127.29
39. A(C 4,C 3,H 14) 118.77 -0.000121 -0.02 118.75
40. A(C 2,C 3,H 14) 113.78 -0.000704 0.17 113.95
41. A(H 15,C 4,H 16) 116.90 0.000387 -0.21 116.69
42. A(C 3,C 4,H 16) 120.76 -0.000113 0.08 120.84
43. A(C 3,C 4,H 15) 122.34 -0.000274 0.13 122.47
44. A(H 17,C 5,H 18) 105.67 -0.000164 -0.10 105.58
45. A(C 6,C 5,H 18) 108.58 0.000092 -0.03 108.55
46. A(C 2,C 5,H 18) 108.81 0.000120 -0.06 108.75
47. A(C 6,C 5,H 17) 110.08 0.000153 0.06 110.14
48. A(C 2,C 5,C 6) 114.85 0.000067 0.00 114.85
49. A(C 2,C 5,H 17) 108.45 -0.000287 0.10 108.56
50. A(C 5,C 6,H 20) 108.17 -0.000206 0.12 108.29
51. A(C 7,C 6,H 19) 108.17 -0.000009 -0.03 108.13
52. A(C 5,C 6,H 19) 109.41 0.000135 -0.08 109.33
53. A(C 5,C 6,C 7) 115.64 0.000027 0.00 115.64
54. A(H 19,C 6,H 20) 106.64 0.000388 -0.13 106.51
55. A(C 7,C 6,H 20) 108.47 -0.000303 0.09 108.56
56. A(H 21,C 7,H 22) 105.87 -0.000070 0.08 105.94
57. A(C 8,C 7,H 22) 109.12 -0.000006 0.03 109.15
58. A(C 6,C 7,H 22) 108.64 -0.000292 0.07 108.72
59. A(C 8,C 7,H 21) 109.33 -0.000389 0.09 109.42
60. A(C 6,C 7,H 21) 108.91 0.000072 -0.04 108.87
61. A(C 6,C 7,C 8) 114.61 0.000633 -0.21 114.40
62. A(C 9,C 8,H 23) 118.43 0.000167 -0.14 118.29
63. A(C 7,C 8,H 23) 116.16 -0.000588 0.17 116.33
64. A(C 7,C 8,C 9) 125.41 0.000421 -0.03 125.38
65. A(H 24,C 9,H 25) 117.42 0.000754 -0.40 117.02
66. A(C 8,C 9,H 25) 121.66 -0.000074 0.10 121.77
67. A(C 8,C 9,H 24) 120.91 -0.000680 0.30 121.21
68. D(C 2,C 1,C 0,H 10) 179.51 0.000022 -0.05 179.46
69. D(H 12,C 1,C 0,H 11) -179.49 0.000017 -0.02 -179.51
70. D(H 12,C 1,C 0,H 10) 0.29 0.000007 0.00 0.29
71. D(C 2,C 1,C 0,H 11) -0.26 0.000032 -0.07 -0.34
72. D(C 3,C 2,C 1,H 12) 66.91 -0.000063 0.38 67.28
73. D(C 5,C 2,C 1,C 0) 121.05 -0.000010 0.39 121.44
74. D(C 3,C 2,C 1,C 0) -112.35 -0.000082 0.43 -111.93
75. D(H 13,C 2,C 1,C 0) 2.20 -0.000003 0.42 2.62
76. D(C 5,C 2,C 1,H 12) -59.69 0.000009 0.34 -59.35
77. D(H 14,C 3,C 2,C 5) -176.64 0.000105 0.30 -176.34
78. D(H 14,C 3,C 2,C 1) 58.14 -0.000198 0.39 58.53
79. D(C 4,C 3,C 2,H 13) 124.22 -0.000071 0.39 124.61
80. D(C 4,C 3,C 2,C 5) 4.40 0.000118 0.29 4.69
81. D(C 4,C 3,C 2,C 1) -120.82 -0.000185 0.39 -120.43
82. D(H 15,C 4,C 3,C 2) -0.75 -0.000055 0.11 -0.65
83. D(H 16,C 4,C 3,H 14) 0.70 -0.000011 0.06 0.76
84. D(H 16,C 4,C 3,C 2) 179.61 -0.000029 0.07 179.69
85. D(H 15,C 4,C 3,H 14) -179.67 -0.000037 0.10 -179.57
86. D(H 17,C 5,C 2,H 13) -63.07 0.000031 -0.61 -63.68
87. D(H 17,C 5,C 2,C 3) 55.31 -0.000126 -0.50 54.80
88. D(H 17,C 5,C 2,C 1) 179.22 0.000162 -0.56 178.65
89. D(C 6,C 5,C 2,H 13) 60.53 0.000056 -0.45 60.08
90. D(C 6,C 5,C 2,C 3) 178.91 -0.000101 -0.35 178.56
91. D(C 6,C 5,C 2,C 1) -57.18 0.000187 -0.41 -57.59
92. D(H 19,C 6,C 5,H 18) -57.78 -0.000030 -0.10 -57.89
93. D(H 19,C 6,C 5,H 17) -173.02 0.000031 -0.00 -173.02
94. D(H 19,C 6,C 5,C 2) 64.25 0.000242 -0.19 64.07
95. D(C 7,C 6,C 5,H 18) 179.83 -0.000145 -0.01 179.82
96. D(C 7,C 6,C 5,H 17) 64.59 -0.000084 0.09 64.69
97. D(C 7,C 6,C 5,C 2) -58.14 0.000127 -0.09 -58.23
98. D(C 8,C 7,C 6,C 5) -55.93 0.000217 -0.08 -56.01
99. D(H 21,C 7,C 6,H 20) -57.08 -0.000259 0.22 -56.85
100. D(H 21,C 7,C 6,H 19) 58.22 0.000035 0.10 58.31
101. D(H 21,C 7,C 6,C 5) -178.74 0.000224 -0.02 -178.76
102. D(C 8,C 7,C 6,H 20) 65.72 -0.000266 0.17 65.89
103. D(C 8,C 7,C 6,H 19) -178.98 0.000027 0.04 -178.94
104. D(H 23,C 8,C 7,H 21) -173.54 0.000041 0.91 -172.64
105. D(H 23,C 8,C 7,C 6) 63.88 -0.000203 1.04 64.92
106. D(C 9,C 8,C 7,H 22) 121.94 -0.000298 1.30 123.24
107. D(C 9,C 8,C 7,H 21) 6.59 0.000003 1.13 7.72
108. D(C 9,C 8,C 7,C 6) -115.99 -0.000242 1.27 -114.72
109. D(H 25,C 9,C 8,H 23) 0.19 0.000039 -0.01 0.18
110. D(H 25,C 9,C 8,C 7) -179.94 0.000078 -0.24 -180.19
111. D(H 24,C 9,C 8,H 23) 179.97 0.000037 -0.00 179.97
112. D(H 24,C 9,C 8,C 7) -0.16 0.000076 -0.24 -0.40
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.630 %)
Internal coordinates : 0.000 s ( 0.725 %)
B/P matrices and projection : 0.001 s (41.871 %)
Hessian update/contruction : 0.000 s ( 9.263 %)
Making the step : 0.001 s (30.718 %)
Converting the step to Cartesian: 0.000 s ( 2.647 %)
Storing new data : 0.000 s ( 0.882 %)
Checking convergence : 0.000 s ( 1.103 %)
Final printing : 0.000 s (12.161 %)
Total time : 0.003 s
Time for energy+gradient : 6.268 s
Time for complete geometry iter : 6.783 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.142688 2.071722 -0.291562
C -2.010755 0.915748 0.380617
C -1.179552 -0.269862 -0.059878
C -2.104296 -1.418222 -0.409338
C -2.133958 -2.639495 0.151156
C -0.108511 -0.625178 0.988184
C 0.861022 0.514036 1.331361
C 1.661446 1.090149 0.144334
C 2.461303 0.071776 -0.617533
C 3.802982 0.033185 -0.692266
H -2.773478 2.891582 0.085979
H -1.624298 2.240072 -1.251029
H -2.550835 0.776077 1.336134
H -0.672150 0.023518 -1.008545
H -2.831555 -1.181778 -1.207289
H -1.443070 -2.937965 0.954930
H -2.859053 -3.396909 -0.184227
H 0.455746 -1.512892 0.630239
H -0.616576 -0.950997 1.922343
H 0.297658 1.346348 1.805000
H 1.578118 0.143544 2.094864
H 2.338944 1.885788 0.520448
H 0.953999 1.594843 -0.552475
H 1.883936 -0.706703 -1.150671
H 4.426186 0.786026 -0.179655
H 4.329438 -0.744415 -1.267331
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.049093 3.914987 -0.550973
1 C 6.0000 0 12.011 -3.799777 1.730514 0.719261
2 C 6.0000 0 12.011 -2.229031 -0.509966 -0.113153
3 C 6.0000 0 12.011 -3.976543 -2.680050 -0.773536
4 C 6.0000 0 12.011 -4.032595 -4.987922 0.285644
5 C 6.0000 0 12.011 -0.205056 -1.181415 1.867397
6 C 6.0000 0 12.011 1.627095 0.971388 2.515908
7 C 6.0000 0 12.011 3.139678 2.060083 0.272751
8 C 6.0000 0 12.011 4.651188 0.135638 -1.166968
9 C 6.0000 0 12.011 7.186594 0.062711 -1.308193
10 H 1.0000 0 1.008 -5.241113 5.464297 0.162476
11 H 1.0000 0 1.008 -3.069478 4.233122 -2.364103
12 H 1.0000 0 1.008 -4.820379 1.466572 2.524927
13 H 1.0000 0 1.008 -1.270179 0.044442 -1.905873
14 H 1.0000 0 1.008 -5.350864 -2.233236 -2.281445
15 H 1.0000 0 1.008 -2.727007 -5.551950 1.804557
16 H 1.0000 0 1.008 -5.402827 -6.419228 -0.348138
17 H 1.0000 0 1.008 0.861235 -2.858951 1.190979
18 H 1.0000 0 1.008 -1.165160 -1.797125 3.632702
19 H 1.0000 0 1.008 0.562493 2.544229 3.410956
20 H 1.0000 0 1.008 2.982212 0.271258 3.958719
21 H 1.0000 0 1.008 4.419963 3.563623 0.983505
22 H 1.0000 0 1.008 1.802798 3.013817 -1.044026
23 H 1.0000 0 1.008 3.560122 -1.335475 -2.174454
24 H 1.0000 0 1.008 8.364278 1.485373 -0.339499
25 H 1.0000 0 1.008 8.181453 -1.406740 -2.394908
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343691196698 0.00000000 0.00000000
C 2 1 0 1.513474953415 125.60955467 0.00000000
C 3 2 1 1.515256564437 109.00438715 248.06973199
C 4 3 2 1.344076479761 127.29474152 239.56704320
C 3 2 1 1.540068884485 111.38357955 121.44253072
C 6 3 2 1.534787952946 114.84940003 302.40688228
C 7 6 3 1.543249928756 115.64214178 301.77126110
C 8 7 6 1.502429176554 114.40135861 303.99066964
C 9 8 7 1.344312886892 125.37889255 245.28078190
H 1 2 3 1.101182448571 121.68494174 179.46445000
H 1 2 3 1.103470105008 121.33827244 359.66493771
H 2 1 3 1.106438938021 119.51723443 180.82533005
H 3 2 1 1.115122202885 106.94192565 2.61841171
H 4 3 2 1.105231927143 113.95101059 58.53457151
H 5 4 3 1.101118960736 122.46945951 359.35404892
H 5 4 3 1.100873051413 120.84007860 179.68602839
H 6 3 2 1.111101075945 108.55825956 178.64969859
H 6 3 2 1.112178874238 108.75335140 64.24898720
H 7 6 3 1.111060021251 109.33265436 64.06556962
H 7 6 3 1.111048333231 108.29178966 179.72949816
H 8 7 6 1.110633575892 108.86520604 181.24524074
H 8 7 6 1.113884789804 108.71758447 66.26763074
H 9 8 7 1.106173479451 116.33039928 64.92071013
H 10 9 8 1.103594994774 121.21102969 359.59974408
H 10 9 8 1.101143661436 121.76710918 179.81504712
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539208370319 0.00000000 0.00000000
C 2 1 0 2.860053172504 125.60955467 0.00000000
C 3 2 1 2.863419929413 109.00438715 248.06973199
C 4 3 2 2.539936449792 127.29474152 239.56704320
C 3 2 1 2.910308419051 111.38357955 121.44253072
C 6 3 2 2.900328904709 114.84940003 302.40688228
C 7 6 3 2.916319721542 115.64214178 301.77126110
C 8 7 6 2.839179679300 114.40135861 303.99066964
C 9 8 7 2.540383194528 125.37889255 245.28078190
H 1 2 3 2.080933251280 121.68494174 179.46445000
H 1 2 3 2.085256295435 121.33827244 359.66493771
H 2 1 3 2.090866576766 119.51723443 180.82533005
H 3 2 1 2.107275569308 106.94192565 2.61841171
H 4 3 2 2.088585656767 113.95101059 58.53457151
H 5 4 3 2.080813276658 122.46945951 359.35404892
H 5 4 3 2.080348575385 120.84007860 179.68602839
H 6 3 2 2.099676740641 108.55825956 178.64969859
H 6 3 2 2.101713484243 108.75335140 64.24898720
H 7 6 3 2.099599158514 109.33265436 64.06556962
H 7 6 3 2.099577071356 108.29178966 179.72949816
H 8 7 6 2.098793293574 108.86520604 181.24524074
H 8 7 6 2.104937197470 108.71758447 66.26763074
H 9 8 7 2.090364932769 116.33039928 64.92071013
H 10 9 8 2.085492302889 121.21102969 359.59974408
H 10 9 8 2.080859954217 121.76710918 179.81504712
************************************************************
* 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 ... 5274
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12936
la=0 lb=0: 1790 shell pairs
la=1 lb=0: 2004 shell pairs
la=1 lb=1: 585 shell pairs
la=2 lb=0: 542 shell pairs
la=2 lb=1: 306 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.33
MB left = 4085.67
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= 503.128507688058 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.005e-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 ... 0.007 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 ... 111138
Total number of batches ... 1748
Average number of points per batch ... 63
Average number of grid points per atom ... 4275
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 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 0.7 sec
Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7948506572271299 0.00e+00 1.53e-04 1.96e-03 6.70e-03 0.700 0.7
2 -389.7949295000331631 -7.88e-05 1.50e-04 1.90e-03 5.28e-03 0.700 1.3
***Turning on AO-DIIS***
3 -389.7949917067217029 -6.22e-05 1.21e-04 1.49e-03 3.89e-03 0.700 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -389.7950361298512689 -4.44e-05 3.03e-04 3.67e-03 2.79e-03 0.2
*** Restarting incremental Fock matrix formation ***
5 -389.7951404069100363 -1.04e-04 2.01e-05 1.34e-04 6.34e-05 0.9
6 -389.7951405069341035 -1.00e-07 9.90e-06 8.89e-05 2.79e-05 1.0
7 -389.7951404772029491 2.97e-08 7.67e-06 6.16e-05 6.01e-05 0.3
8 -389.7951405184866189 -4.13e-08 4.54e-06 3.20e-05 6.97e-06 0.5
9 -389.7951405182384406 2.48e-10 2.62e-06 1.81e-05 5.34e-06 0.6
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79514052352908 Eh -10606.86502 eV
Components:
Nuclear Repulsion : 503.12850768805754 Eh 13690.82272 eV
Electronic Energy : -892.92364821158662 Eh -24297.68774 eV
One Electron Energy: -1521.53620350316942 Eh -41403.10499 eV
Two Electron Energy: 628.61255529158279 Eh 17105.41725 eV
Virial components:
Potential Energy : -774.72728427663924 Eh -21081.40116 eV
Kinetic Energy : 384.93214375311021 Eh 10474.53615 eV
Virial Ratio : 2.01263338707702
DFT components:
N(Alpha) : 37.999947317776 electrons
N(Beta) : 37.999947317776 electrons
N(Total) : 75.999894635552 electrons
E(X) : -56.960564482606 Eh
E(C) : -2.470754541123 Eh
E(XC) : -59.431319023728 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.4818e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8094e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6218e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7904e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.3389e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.0472e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 7 sec
Finished LeanSCF after 7.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024456681
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.819597204641
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000403995 0.000533974 -0.000160058
2 C : -0.000433572 0.000301659 0.000026407
3 C : -0.000251802 -0.000085965 -0.000078611
4 C : -0.000305561 -0.000357178 -0.000186717
5 C : -0.000219787 -0.000509731 -0.000030395
6 C : 0.000051061 -0.000227124 0.000317554
7 C : 0.000235964 0.000111379 0.000428150
8 C : 0.000356536 0.000266798 0.000006579
9 C : 0.000429955 -0.000004756 -0.000230911
10 C : 0.000424121 -0.000053720 -0.000179893
11 H : -0.000060451 0.000091236 -0.000009480
12 H : -0.000094175 0.000134368 -0.000069670
13 H : -0.000119936 0.000090931 0.000046176
14 H : -0.000095207 -0.000013815 -0.000067130
15 H : -0.000078049 -0.000088593 -0.000067763
16 H : -0.000056753 -0.000133728 0.000008000
17 H : -0.000044611 -0.000082768 -0.000010028
18 H : 0.000027919 -0.000084915 0.000064074
19 H : 0.000017339 -0.000043978 0.000118539
20 H : 0.000071592 0.000046682 0.000124803
21 H : 0.000040439 0.000010468 0.000124290
22 H : 0.000070036 0.000069266 0.000011618
23 H : 0.000129035 0.000090055 -0.000031850
24 H : 0.000153728 -0.000026421 -0.000097494
25 H : 0.000089146 -0.000009325 -0.000026759
26 H : 0.000067029 -0.000024800 -0.000029429
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 ... 0.0016544604
RMS gradient ... 0.0001873308
MAX gradient ... 0.0005339740
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000023342 -0.000089412 0.000157636
2 C : 0.000156519 0.000358028 -0.000507458
3 C : -0.000665963 -0.000265408 0.000219969
4 C : 0.000469098 -0.000283734 0.000460176
5 C : -0.000089629 0.000174294 -0.000241813
6 C : 0.000279083 0.000404971 -0.000142923
7 C : -0.000357844 0.000293945 0.000091126
8 C : 0.000102910 -0.000390050 -0.000050837
9 C : 0.000329581 0.000337758 0.000360375
10 C : -0.000097173 -0.000164724 -0.000350850
11 H : 0.000045726 -0.000025425 -0.000002902
12 H : -0.000016090 -0.000082261 0.000054412
13 H : 0.000086940 -0.000144483 -0.000030822
14 H : 0.000012625 0.000046312 -0.000020746
15 H : 0.000037054 0.000096834 0.000039154
16 H : -0.000057512 0.000087546 -0.000068924
17 H : 0.000062990 0.000084715 -0.000030520
18 H : -0.000222341 -0.000119922 0.000054098
19 H : 0.000101830 -0.000180809 0.000027795
20 H : -0.000003896 -0.000006852 -0.000059253
21 H : 0.000037952 -0.000207041 -0.000158574
22 H : 0.000062000 -0.000016782 -0.000006142
23 H : -0.000011355 0.000014691 -0.000024812
24 H : -0.000030385 0.000010961 0.000146145
25 H : -0.000133570 -0.000018175 0.000071151
26 H : -0.000075207 0.000085023 0.000014541
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0002677890 -0.0001136412 -0.0006057766
Norm of the Cartesian gradient ... 0.0017635622
RMS gradient ... 0.0001996841
MAX gradient ... 0.0006659628
-------
TIMINGS
-------
Total SCF gradient time .... 1.467 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.107 sec ( 7.3%)
RI-J Coulomb gradient .... 0.313 sec ( 21.3%)
XC gradient .... 0.998 sec ( 68.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... -389.819597205 Eh
Current gradient norm .... 0.001763562 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 .... 0.999451448
Lowest eigenvalues of augmented Hessian:
-0.000015665 0.007515510 0.012311846 0.012533790 0.013922144
Length of the computed step .... 0.033136191
The final length of the internal step .... 0.033136191
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0031310757
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0093356923 RMS(Int)= 0.0031308542
done
Storing new coordinates .... done
The predicted energy change is .... -0.000007841
Previously predicted energy change .... -0.000031334
Actually observed energy change .... -0.000038577
Ratio of predicted to observed change .... 1.231160883
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000385773 0.0000050000 NO
RMS gradient 0.0001272238 0.0001000000 NO
MAX gradient 0.0004397795 0.0003000000 NO
RMS step 0.0031310757 0.0020000000 NO
MAX step 0.0148190109 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.11
Max(Dihed) 0.85 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) 1.3437 -0.000281 0.0001 1.3438
2. B(C 2,C 1) 1.5135 -0.000231 0.0001 1.5136
3. B(C 3,C 2) 1.5153 -0.000415 0.0001 1.5154
4. B(C 4,C 3) 1.3441 -0.000440 0.0001 1.3441
5. B(C 5,C 2) 1.5401 -0.000063 -0.0002 1.5399
6. B(C 6,C 5) 1.5348 -0.000129 -0.0000 1.5348
7. B(C 7,C 6) 1.5432 -0.000084 -0.0004 1.5429
8. B(C 8,C 7) 1.5024 -0.000309 0.0003 1.5027
9. B(C 9,C 8) 1.3443 -0.000289 0.0000 1.3443
10. B(H 10,C 0) 1.1012 -0.000048 0.0001 1.1013
11. B(H 11,C 0) 1.1035 -0.000067 0.0000 1.1035
12. B(H 12,C 1) 1.1064 -0.000051 -0.0001 1.1064
13. B(H 13,C 2) 1.1151 0.000035 -0.0001 1.1150
14. B(H 14,C 3) 1.1052 -0.000036 -0.0001 1.1051
15. B(H 15,C 4) 1.1011 -0.000103 -0.0000 1.1011
16. B(H 16,C 4) 1.1009 -0.000092 0.0001 1.1010
17. B(H 17,C 5) 1.1111 -0.000035 0.0000 1.1111
18. B(H 18,C 5) 1.1122 0.000030 -0.0000 1.1122
19. B(H 19,C 6) 1.1111 -0.000026 0.0002 1.1113
20. B(H 20,C 6) 1.1110 -0.000018 -0.0000 1.1110
21. B(H 21,C 7) 1.1106 0.000024 -0.0001 1.1106
22. B(H 22,C 7) 1.1139 0.000033 -0.0001 1.1138
23. B(H 23,C 8) 1.1062 -0.000064 -0.0001 1.1061
24. B(H 24,C 9) 1.1036 -0.000052 0.0000 1.1036
25. B(H 25,C 9) 1.1011 -0.000107 0.0001 1.1013
26. A(H 10,C 0,H 11) 116.98 0.000053 -0.05 116.93
27. A(C 1,C 0,H 11) 121.34 -0.000103 0.08 121.41
28. A(C 1,C 0,H 10) 121.68 0.000050 -0.03 121.66
29. A(C 0,C 1,H 12) 119.52 0.000104 -0.04 119.48
30. A(C 0,C 1,C 2) 125.61 0.000137 -0.04 125.57
31. A(C 2,C 1,H 12) 114.87 -0.000241 0.08 114.95
32. A(C 1,C 2,H 13) 106.94 -0.000117 0.05 107.00
33. A(C 1,C 2,C 3) 109.00 0.000173 -0.09 108.92
34. A(C 3,C 2,C 5) 113.99 -0.000130 0.03 114.02
35. A(C 5,C 2,H 13) 108.86 -0.000004 0.04 108.90
36. A(C 1,C 2,C 5) 111.38 0.000085 -0.07 111.31
37. A(C 3,C 2,H 13) 106.31 -0.000016 0.03 106.34
38. A(C 2,C 3,C 4) 127.29 0.000318 -0.11 127.19
39. A(C 4,C 3,H 14) 118.75 -0.000060 0.01 118.75
40. A(C 2,C 3,H 14) 113.95 -0.000257 0.10 114.05
41. A(H 15,C 4,H 16) 116.69 0.000069 -0.06 116.63
42. A(C 3,C 4,H 16) 120.84 -0.000019 0.02 120.86
43. A(C 3,C 4,H 15) 122.47 -0.000051 0.04 122.51
44. A(H 17,C 5,H 18) 105.58 -0.000191 0.07 105.64
45. A(C 6,C 5,H 18) 108.56 0.000052 -0.02 108.54
46. A(C 2,C 5,H 18) 108.75 0.000049 -0.05 108.71
47. A(C 6,C 5,H 17) 110.14 0.000129 -0.03 110.10
48. A(C 2,C 5,C 6) 114.85 0.000159 -0.05 114.80
49. A(C 2,C 5,H 17) 108.56 -0.000227 0.08 108.64
50. A(C 5,C 6,H 20) 108.29 -0.000088 0.10 108.39
51. A(C 7,C 6,H 19) 108.13 -0.000003 -0.04 108.10
52. A(C 5,C 6,H 19) 109.33 0.000101 -0.05 109.28
53. A(C 5,C 6,C 7) 115.64 -0.000068 0.02 115.66
54. A(H 19,C 6,H 20) 106.51 0.000186 -0.11 106.40
55. A(C 7,C 6,H 20) 108.56 -0.000106 0.07 108.63
56. A(H 21,C 7,H 22) 105.94 0.000027 0.03 105.97
57. A(C 8,C 7,H 22) 109.15 -0.000048 0.03 109.18
58. A(C 6,C 7,H 22) 108.72 -0.000077 0.05 108.76
59. A(C 8,C 7,H 21) 109.42 -0.000084 0.04 109.46
60. A(C 6,C 7,H 21) 108.87 0.000083 -0.05 108.81
61. A(C 6,C 7,C 8) 114.40 0.000095 -0.08 114.32
62. A(C 9,C 8,H 23) 118.29 -0.000075 -0.02 118.27
63. A(C 7,C 8,H 23) 116.33 -0.000238 0.09 116.42
64. A(C 7,C 8,C 9) 125.38 0.000312 -0.07 125.31
65. A(H 24,C 9,H 25) 117.02 0.000108 -0.11 116.91
66. A(C 8,C 9,H 25) 121.77 0.000056 0.01 121.78
67. A(C 8,C 9,H 24) 121.21 -0.000164 0.10 121.31
68. D(C 2,C 1,C 0,H 10) 179.46 0.000022 -0.05 179.42
69. D(H 12,C 1,C 0,H 11) -179.51 0.000014 -0.03 -179.54
70. D(H 12,C 1,C 0,H 10) 0.29 0.000008 -0.01 0.28
71. D(C 2,C 1,C 0,H 11) -0.34 0.000028 -0.07 -0.40
72. D(C 3,C 2,C 1,H 12) 67.28 0.000020 0.03 67.31
73. D(C 5,C 2,C 1,C 0) 121.44 -0.000018 0.13 121.57
74. D(C 3,C 2,C 1,C 0) -111.93 0.000005 0.07 -111.86
75. D(H 13,C 2,C 1,C 0) 2.62 0.000011 0.09 2.71
76. D(C 5,C 2,C 1,H 12) -59.35 -0.000002 0.09 -59.26
77. D(H 14,C 3,C 2,C 5) -176.34 0.000062 0.14 -176.20
78. D(H 14,C 3,C 2,C 1) 58.53 -0.000091 0.27 58.80
79. D(C 4,C 3,C 2,H 13) 124.61 -0.000050 0.28 124.89
80. D(C 4,C 3,C 2,C 5) 4.69 0.000043 0.19 4.88
81. D(C 4,C 3,C 2,C 1) -120.43 -0.000110 0.31 -120.12
82. D(H 15,C 4,C 3,C 2) -0.65 0.000026 -0.03 -0.67
83. D(H 16,C 4,C 3,H 14) 0.76 0.000023 -0.01 0.76
84. D(H 16,C 4,C 3,C 2) 179.69 0.000041 -0.05 179.63
85. D(H 15,C 4,C 3,H 14) -179.57 0.000007 0.02 -179.55
86. D(H 17,C 5,C 2,H 13) -63.68 -0.000058 -0.08 -63.76
87. D(H 17,C 5,C 2,C 3) 54.80 -0.000162 0.00 54.80
88. D(H 17,C 5,C 2,C 1) 178.65 0.000038 -0.13 178.52
89. D(C 6,C 5,C 2,H 13) 60.08 0.000049 -0.10 59.98
90. D(C 6,C 5,C 2,C 3) 178.56 -0.000056 -0.01 178.55
91. D(C 6,C 5,C 2,C 1) -57.59 0.000144 -0.15 -57.74
92. D(H 19,C 6,C 5,H 18) -57.88 -0.000086 -0.06 -57.94
93. D(H 19,C 6,C 5,H 17) -173.02 0.000043 -0.11 -173.13
94. D(H 19,C 6,C 5,C 2) 64.07 0.000124 -0.16 63.90
95. D(C 7,C 6,C 5,H 18) 179.82 -0.000114 0.02 179.84
96. D(C 7,C 6,C 5,H 17) 64.69 0.000016 -0.04 64.65
97. D(C 7,C 6,C 5,C 2) -58.23 0.000097 -0.09 -58.31
98. D(C 8,C 7,C 6,C 5) -56.01 0.000119 -0.09 -56.10
99. D(H 21,C 7,C 6,H 20) -56.86 -0.000147 0.15 -56.71
100. D(H 21,C 7,C 6,H 19) 58.32 0.000016 0.04 58.35
101. D(H 21,C 7,C 6,C 5) -178.75 0.000099 -0.05 -178.80
102. D(C 8,C 7,C 6,H 20) 65.89 -0.000126 0.11 66.00
103. D(C 8,C 7,C 6,H 19) -178.94 0.000036 -0.01 -178.95
104. D(H 23,C 8,C 7,H 21) -172.64 -0.000020 0.62 -172.01
105. D(H 23,C 8,C 7,C 6) 64.92 -0.000131 0.72 65.64
106. D(C 9,C 8,C 7,H 22) 123.24 -0.000094 0.82 124.06
107. D(C 9,C 8,C 7,H 21) 7.72 -0.000053 0.75 8.48
108. D(C 9,C 8,C 7,C 6) -114.72 -0.000165 0.85 -113.87
109. D(H 25,C 9,C 8,H 23) 0.18 0.000021 -0.02 0.16
110. D(H 25,C 9,C 8,C 7) 179.82 0.000055 -0.16 179.66
111. D(H 24,C 9,C 8,H 23) 179.97 0.000035 -0.05 179.92
112. D(H 24,C 9,C 8,C 7) -0.40 0.000069 -0.18 -0.58
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.636 %)
Internal coordinates : 0.000 s ( 0.757 %)
B/P matrices and projection : 0.001 s (40.448 %)
Hessian update/contruction : 0.000 s ( 8.992 %)
Making the step : 0.001 s (31.608 %)
Converting the step to Cartesian: 0.000 s ( 2.695 %)
Storing new data : 0.000 s ( 0.878 %)
Checking convergence : 0.000 s ( 1.060 %)
Final printing : 0.000 s (12.928 %)
Total time : 0.003 s
Time for energy+gradient : 11.904 s
Time for complete geometry iter : 12.467 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.148340 2.070477 -0.285748
C -2.011737 0.913755 0.384454
C -1.179389 -0.269091 -0.061573
C -2.104653 -1.417252 -0.410896
C -2.133657 -2.637465 0.152060
C -0.106317 -0.624555 0.984091
C 0.862649 0.515704 1.325298
C 1.661406 1.091720 0.137606
C 2.462698 0.072319 -0.621872
C 3.804899 0.027062 -0.682362
H -2.780206 2.888050 0.095185
H -1.633409 2.242904 -1.246355
H -2.548952 0.772154 1.341210
H -0.674604 0.026989 -1.010690
H -2.832323 -1.182472 -1.208828
H -1.442791 -2.934695 0.956301
H -2.858713 -3.396053 -0.181071
H 0.458763 -1.511569 0.625706
H -0.613201 -0.949580 1.919135
H 0.297901 1.348109 1.797618
H 1.579679 0.149168 2.090730
H 2.337520 1.888537 0.513501
H 0.953528 1.594393 -0.560087
H 1.887459 -0.701624 -1.163702
H 4.428014 0.774685 -0.162017
H 4.333779 -0.751672 -1.253904
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.059774 3.912634 -0.539985
1 C 6.0000 0 12.011 -3.801632 1.726746 0.726513
2 C 6.0000 0 12.011 -2.228723 -0.508509 -0.116356
3 C 6.0000 0 12.011 -3.977217 -2.678218 -0.776481
4 C 6.0000 0 12.011 -4.032027 -4.984087 0.287351
5 C 6.0000 0 12.011 -0.200910 -1.180238 1.859663
6 C 6.0000 0 12.011 1.630171 0.974539 2.504451
7 C 6.0000 0 12.011 3.139602 2.063052 0.260037
8 C 6.0000 0 12.011 4.653826 0.136664 -1.175168
9 C 6.0000 0 12.011 7.190217 0.051139 -1.289476
10 H 1.0000 0 1.008 -5.253828 5.457624 0.179874
11 H 1.0000 0 1.008 -3.086695 4.238475 -2.355269
12 H 1.0000 0 1.008 -4.816821 1.459160 2.534519
13 H 1.0000 0 1.008 -1.274817 0.051002 -1.909927
14 H 1.0000 0 1.008 -5.352316 -2.234547 -2.284354
15 H 1.0000 0 1.008 -2.726479 -5.545770 1.807146
16 H 1.0000 0 1.008 -5.402185 -6.417610 -0.342175
17 H 1.0000 0 1.008 0.866937 -2.856452 1.182414
18 H 1.0000 0 1.008 -1.158782 -1.794446 3.626639
19 H 1.0000 0 1.008 0.562952 2.547556 3.397005
20 H 1.0000 0 1.008 2.985160 0.281886 3.950907
21 H 1.0000 0 1.008 4.417273 3.568818 0.970377
22 H 1.0000 0 1.008 1.801907 3.012967 -1.058411
23 H 1.0000 0 1.008 3.566781 -1.325877 -2.199077
24 H 1.0000 0 1.008 8.367733 1.463943 -0.306167
25 H 1.0000 0 1.008 8.189655 -1.420454 -2.369534
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343814342568 0.00000000 0.00000000
C 2 1 0 1.513561373309 125.56503237 0.00000000
C 3 2 1 1.515391367568 108.92151302 248.13791803
C 4 3 2 1.344128234499 127.18896326 239.88063278
C 3 2 1 1.539887008809 111.31578638 121.57284995
C 6 3 2 1.534766456115 114.79784281 302.26010076
C 7 6 3 1.542861039480 115.66379393 301.68608928
C 8 7 6 1.502682330492 114.32183677 303.89842540
C 9 8 7 1.344324773482 125.30853098 246.13018081
H 1 2 3 1.101268044395 121.65780853 179.41596649
H 1 2 3 1.103472524182 121.41472027 359.59848789
H 2 1 3 1.106359345973 119.47875552 180.86626967
H 3 2 1 1.115031294407 106.99448286 2.70815755
H 4 3 2 1.105134460336 114.04836514 58.80045391
H 5 4 3 1.101110802651 122.50809099 359.32910320
H 5 4 3 1.100971597120 120.86247028 179.63139221
H 6 3 2 1.111103090428 108.64212295 178.51628499
H 6 3 2 1.112150677895 108.70971563 64.01384158
H 7 6 3 1.111271013612 109.27821008 63.90533678
H 7 6 3 1.111020335042 108.39188302 179.46473524
H 8 7 6 1.110561291867 108.81406936 181.19827163
H 8 7 6 1.113797894666 108.76397722 66.19135161
H 9 8 7 1.106104531924 116.41892327 65.63827866
H 10 9 8 1.103617722867 121.31195035 359.41842641
H 10 9 8 1.101271965627 121.77895997 179.65743980
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539441082289 0.00000000 0.00000000
C 2 1 0 2.860216482435 125.56503237 0.00000000
C 3 2 1 2.863674670413 108.92151302 248.13791803
C 4 3 2 2.540034252074 127.18896326 239.88063278
C 3 2 1 2.909964723833 111.31578638 121.57284995
C 6 3 2 2.900288281586 114.79784281 302.26010076
C 7 6 3 2.915584827315 115.66379393 301.68608928
C 8 7 6 2.839658070913 114.32183677 303.89842540
C 9 8 7 2.540405656926 125.30853098 246.13018081
H 1 2 3 2.081095003945 121.65780853 179.41596649
H 1 2 3 2.085260867010 121.41472027 359.59848789
H 2 1 3 2.090716169593 119.47875552 180.86626967
H 3 2 1 2.107103777181 106.99448286 2.70815755
H 4 3 2 2.088401471193 114.04836514 58.80045391
H 5 4 3 2.080797860112 122.50809099 359.32910320
H 5 4 3 2.080534799782 120.86247028 179.63139221
H 6 3 2 2.099680547463 108.64212295 178.51628499
H 6 3 2 2.101660200877 108.70971563 64.01384158
H 7 6 3 2.099997876291 109.27821008 63.90533678
H 7 6 3 2.099524162447 108.39188302 179.46473524
H 8 7 6 2.098656696563 108.81406936 181.19827163
H 8 7 6 2.104772989458 108.76397722 66.19135161
H 9 8 7 2.090234640826 116.41892327 65.63827866
H 10 9 8 2.085535252761 121.31195035 359.41842641
H 10 9 8 2.081102414001 121.77895997 179.65743980
************************************************************
* 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 ... 5276
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12935
la=0 lb=0: 1790 shell pairs
la=1 lb=0: 2004 shell pairs
la=1 lb=1: 585 shell pairs
la=2 lb=0: 544 shell pairs
la=2 lb=1: 306 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.33
MB left = 4085.67
MB needed = 0.74
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 503.155130362376 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.006e-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 ... 111141
Total number of batches ... 1749
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 0.7 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 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7950466696107696 0.00e+00 8.97e-05 1.36e-03 4.77e-03 0.700 0.3
2 -389.7950739860906424 -2.73e-05 8.85e-05 1.30e-03 3.74e-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 -389.7950956323252285 -2.16e-05 2.39e-04 3.40e-03 2.75e-03 0.2
*** Restarting incremental Fock matrix formation ***
4 -389.7951472113395539 -5.16e-05 3.14e-05 2.23e-04 9.60e-05 0.2
5 -389.7951473012680026 -8.99e-08 2.31e-05 1.77e-04 1.24e-04 0.2
6 -389.7951473351165532 -3.38e-08 1.79e-05 1.26e-04 7.58e-05 0.2
7 -389.7951474474211864 -1.12e-07 6.02e-06 7.82e-05 9.75e-06 0.2
8 -389.7951474459541714 1.47e-09 3.63e-06 4.26e-05 8.71e-06 0.9
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79514745226004 Eh -10606.86520 eV
Components:
Nuclear Repulsion : 503.15513036237633 Eh 13691.54716 eV
Electronic Energy : -892.95027781463637 Eh -24298.41237 eV
One Electron Energy: -1521.59105991023830 Eh -41404.59771 eV
Two Electron Energy: 628.64078209560193 Eh 17106.18534 eV
Virial components:
Potential Energy : -774.72691370168536 Eh -21081.39108 eV
Kinetic Energy : 384.93176624942527 Eh 10474.52587 eV
Virial Ratio : 2.01263439816937
DFT components:
N(Alpha) : 37.999953039754 electrons
N(Beta) : 37.999953039754 electrons
N(Total) : 75.999906079508 electrons
E(X) : -56.960526400569 Eh
E(C) : -2.470760657589 Eh
E(XC) : -59.431287058158 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4670e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.2563e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.6326e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7504e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.7130e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7116e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 3 sec
Finished LeanSCF after 3.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024460578
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.819608030598
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000404923 0.000533784 -0.000157978
2 C : -0.000433106 0.000301047 0.000028182
3 C : -0.000251561 -0.000085951 -0.000078527
4 C : -0.000305356 -0.000357184 -0.000186988
5 C : -0.000219681 -0.000509974 -0.000030029
6 C : 0.000050909 -0.000227017 0.000316998
7 C : 0.000235638 0.000112394 0.000426808
8 C : 0.000355869 0.000267547 0.000004506
9 C : 0.000429257 -0.000004309 -0.000231694
10 C : 0.000425671 -0.000054727 -0.000178383
11 H : -0.000060615 0.000091191 -0.000009163
12 H : -0.000094352 0.000134301 -0.000069153
13 H : -0.000119891 0.000090814 0.000046648
14 H : -0.000095130 -0.000013766 -0.000067162
15 H : -0.000078007 -0.000088613 -0.000067939
16 H : -0.000056681 -0.000133839 0.000008140
17 H : -0.000044659 -0.000082893 -0.000009947
18 H : 0.000027966 -0.000084910 0.000063804
19 H : 0.000017556 -0.000044052 0.000118289
20 H : 0.000071640 0.000046787 0.000124282
21 H : 0.000040312 0.000010654 0.000124305
22 H : 0.000069895 0.000069518 0.000011212
23 H : 0.000129151 0.000090263 -0.000032737
24 H : 0.000153127 -0.000026398 -0.000098000
25 H : 0.000089699 -0.000009565 -0.000026355
26 H : 0.000067272 -0.000025103 -0.000029115
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 ... 0.0016539362
RMS gradient ... 0.0001872714
MAX gradient ... 0.0005337839
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000080847 -0.000174772 0.000016405
2 C : 0.000064961 0.000060701 -0.000085975
3 C : -0.000391092 -0.000260666 0.000151902
4 C : 0.000193187 -0.000054395 0.000197565
5 C : 0.000081704 0.000324224 -0.000170134
6 C : 0.000113937 0.000402212 -0.000205710
7 C : 0.000085512 -0.000065330 -0.000222163
8 C : 0.000018124 -0.000190333 0.000111149
9 C : 0.000090370 0.000123485 0.000191940
10 C : -0.000316790 -0.000018281 -0.000155651
11 H : 0.000021149 -0.000002956 -0.000005319
12 H : -0.000035303 0.000019254 0.000050121
13 H : 0.000059088 -0.000024449 -0.000052437
14 H : 0.000016777 -0.000009454 -0.000023664
15 H : 0.000018809 0.000006445 0.000060423
16 H : -0.000106106 0.000016051 -0.000052861
17 H : 0.000055212 0.000021577 -0.000001726
18 H : -0.000123549 -0.000067049 0.000069060
19 H : 0.000034244 -0.000091844 0.000020327
20 H : -0.000014251 0.000034385 -0.000000500
21 H : -0.000034723 -0.000033230 -0.000011277
22 H : -0.000013724 -0.000009793 0.000050520
23 H : 0.000003154 -0.000006833 -0.000052860
24 H : 0.000054164 0.000000143 0.000100078
25 H : 0.000020661 -0.000072117 -0.000012332
26 H : 0.000023637 0.000073024 0.000033118
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0002368783 -0.0000644053 -0.0006346340
Norm of the Cartesian gradient ... 0.0010643318
RMS gradient ... 0.0001205118
MAX gradient ... 0.0004022121
-------
TIMINGS
-------
Total SCF gradient time .... 1.460 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.121 sec ( 8.3%)
RI-J Coulomb gradient .... 0.320 sec ( 21.9%)
XC gradient .... 0.951 sec ( 65.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... -389.819608031 Eh
Current gradient norm .... 0.001064332 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999472189
Lowest eigenvalues of augmented Hessian:
-0.000008028 0.005037839 0.011720954 0.012560642 0.013826274
Length of the computed step .... 0.032503216
The final length of the internal step .... 0.032503216
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0030712652
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0082480564 RMS(Int)= 0.0030703178
done
Storing new coordinates .... done
The predicted energy change is .... -0.000004018
Previously predicted energy change .... -0.000007841
Actually observed energy change .... -0.000010826
Ratio of predicted to observed change .... 1.380645518
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000108260 0.0000050000 NO
RMS gradient 0.0000881178 0.0001000000 YES
MAX gradient 0.0004081882 0.0003000000 NO
RMS step 0.0030712652 0.0020000000 NO
MAX step 0.0148030238 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.08
Max(Dihed) 0.85 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3438 -0.000180 0.0002 1.3440
2. B(C 2,C 1) 1.5136 -0.000234 0.0003 1.5139
3. B(C 3,C 2) 1.5154 -0.000394 0.0006 1.5159
4. B(C 4,C 3) 1.3441 -0.000408 0.0003 1.3444
5. B(C 5,C 2) 1.5399 -0.000135 0.0001 1.5400
6. B(C 6,C 5) 1.5348 -0.000145 0.0002 1.5349
7. B(C 7,C 6) 1.5429 -0.000291 0.0002 1.5430
8. B(C 8,C 7) 1.5027 -0.000235 0.0004 1.5031
9. B(C 9,C 8) 1.3443 -0.000266 0.0002 1.3445
10. B(H 10,C 0) 1.1013 -0.000018 0.0001 1.1013
11. B(H 11,C 0) 1.1035 -0.000057 0.0001 1.1035
12. B(H 12,C 1) 1.1064 -0.000071 0.0000 1.1064
13. B(H 13,C 2) 1.1150 0.000024 -0.0001 1.1149
14. B(H 14,C 3) 1.1051 -0.000059 0.0000 1.1051
15. B(H 15,C 4) 1.1011 -0.000103 0.0001 1.1012
16. B(H 16,C 4) 1.1010 -0.000052 0.0001 1.1011
17. B(H 17,C 5) 1.1111 -0.000032 0.0000 1.1111
18. B(H 18,C 5) 1.1122 0.000028 -0.0001 1.1121
19. B(H 19,C 6) 1.1113 0.000035 0.0001 1.1113
20. B(H 20,C 6) 1.1110 -0.000021 0.0000 1.1110
21. B(H 21,C 7) 1.1106 0.000002 -0.0000 1.1105
22. B(H 22,C 7) 1.1138 0.000032 -0.0001 1.1137
23. B(H 23,C 8) 1.1061 -0.000079 0.0001 1.1062
24. B(H 24,C 9) 1.1036 -0.000039 0.0000 1.1037
25. B(H 25,C 9) 1.1013 -0.000061 0.0001 1.1014
26. A(H 10,C 0,H 11) 116.93 -0.000023 -0.02 116.91
27. A(C 1,C 0,H 11) 121.41 0.000032 0.03 121.45
28. A(C 1,C 0,H 10) 121.66 -0.000009 -0.01 121.65
29. A(C 0,C 1,H 12) 119.48 0.000063 -0.03 119.45
30. A(C 0,C 1,C 2) 125.57 -0.000037 -0.02 125.55
31. A(C 2,C 1,H 12) 114.95 -0.000026 0.05 115.00
32. A(C 1,C 2,H 13) 106.99 -0.000007 0.04 107.03
33. A(C 1,C 2,C 3) 108.92 0.000085 -0.08 108.84
34. A(C 3,C 2,C 5) 114.02 0.000020 -0.00 114.02
35. A(C 5,C 2,H 13) 108.90 -0.000004 0.04 108.93
36. A(C 1,C 2,C 5) 111.32 -0.000048 -0.03 111.29
37. A(C 3,C 2,H 13) 106.34 -0.000049 0.04 106.38
38. A(C 2,C 3,C 4) 127.19 0.000022 -0.06 127.13
39. A(C 4,C 3,H 14) 118.75 -0.000008 0.01 118.76
40. A(C 2,C 3,H 14) 114.05 -0.000014 0.05 114.10
41. A(H 15,C 4,H 16) 116.63 -0.000030 -0.02 116.61
42. A(C 3,C 4,H 16) 120.86 0.000001 0.01 120.87
43. A(C 3,C 4,H 15) 122.51 0.000029 0.01 122.52
44. A(H 17,C 5,H 18) 105.64 -0.000099 0.08 105.73
45. A(C 6,C 5,H 18) 108.54 0.000022 -0.01 108.53
46. A(C 2,C 5,H 18) 108.71 0.000002 -0.03 108.68
47. A(C 6,C 5,H 17) 110.10 0.000056 -0.04 110.06
48. A(C 2,C 5,C 6) 114.80 0.000085 -0.05 114.74
49. A(C 2,C 5,H 17) 108.64 -0.000082 0.05 108.70
50. A(C 5,C 6,H 20) 108.39 -0.000019 0.05 108.45
51. A(C 7,C 6,H 19) 108.10 -0.000008 -0.01 108.09
52. A(C 5,C 6,H 19) 109.28 0.000017 -0.02 109.26
53. A(C 5,C 6,C 7) 115.66 -0.000039 0.01 115.68
54. A(H 19,C 6,H 20) 106.40 0.000004 -0.06 106.34
55. A(C 7,C 6,H 20) 108.63 0.000048 0.02 108.64
56. A(H 21,C 7,H 22) 105.97 0.000041 0.01 105.98
57. A(C 8,C 7,H 22) 109.18 -0.000067 0.04 109.22
58. A(C 6,C 7,H 22) 108.76 0.000016 0.03 108.80
59. A(C 8,C 7,H 21) 109.46 0.000038 0.00 109.46
60. A(C 6,C 7,H 21) 108.81 0.000035 -0.04 108.77
61. A(C 6,C 7,C 8) 114.32 -0.000055 -0.04 114.28
62. A(C 9,C 8,H 23) 118.27 -0.000081 0.01 118.28
63. A(C 7,C 8,H 23) 116.42 -0.000051 0.06 116.47
64. A(C 7,C 8,C 9) 125.31 0.000131 -0.06 125.25
65. A(H 24,C 9,H 25) 116.91 -0.000078 -0.04 116.87
66. A(C 8,C 9,H 25) 121.78 0.000052 -0.01 121.77
67. A(C 8,C 9,H 24) 121.31 0.000026 0.04 121.36
68. D(C 2,C 1,C 0,H 10) 179.42 0.000009 -0.03 179.38
69. D(H 12,C 1,C 0,H 11) -179.54 -0.000002 -0.00 -179.54
70. D(H 12,C 1,C 0,H 10) 0.28 0.000000 0.00 0.28
71. D(C 2,C 1,C 0,H 11) -0.40 0.000007 -0.04 -0.44
72. D(C 3,C 2,C 1,H 12) 67.31 0.000035 -0.03 67.28
73. D(C 5,C 2,C 1,C 0) 121.57 -0.000029 0.08 121.66
74. D(C 3,C 2,C 1,C 0) -111.86 0.000026 0.00 -111.86
75. D(H 13,C 2,C 1,C 0) 2.71 0.000007 0.03 2.74
76. D(C 5,C 2,C 1,H 12) -59.26 -0.000020 0.05 -59.21
77. D(H 14,C 3,C 2,C 5) -176.20 0.000005 0.13 -176.07
78. D(H 14,C 3,C 2,C 1) 58.80 -0.000014 0.23 59.03
79. D(C 4,C 3,C 2,H 13) 124.89 -0.000039 0.27 125.16
80. D(C 4,C 3,C 2,C 5) 4.88 -0.000012 0.20 5.07
81. D(C 4,C 3,C 2,C 1) -120.12 -0.000031 0.29 -119.83
82. D(H 15,C 4,C 3,C 2) -0.67 0.000042 -0.09 -0.76
83. D(H 16,C 4,C 3,H 14) 0.76 0.000020 -0.02 0.74
84. D(H 16,C 4,C 3,C 2) 179.63 0.000038 -0.09 179.54
85. D(H 15,C 4,C 3,H 14) -179.55 0.000024 -0.02 -179.56
86. D(H 17,C 5,C 2,H 13) -63.76 -0.000042 0.04 -63.72
87. D(H 17,C 5,C 2,C 3) 54.80 -0.000094 0.12 54.92
88. D(H 17,C 5,C 2,C 1) 178.52 -0.000003 -0.01 178.51
89. D(C 6,C 5,C 2,H 13) 59.98 0.000028 -0.01 59.97
90. D(C 6,C 5,C 2,C 3) 178.55 -0.000024 0.07 178.62
91. D(C 6,C 5,C 2,C 1) -57.74 0.000067 -0.06 -57.80
92. D(H 19,C 6,C 5,H 18) -57.94 -0.000059 -0.02 -57.96
93. D(H 19,C 6,C 5,H 17) -173.13 0.000016 -0.09 -173.22
94. D(H 19,C 6,C 5,C 2) 63.91 0.000018 -0.09 63.82
95. D(C 7,C 6,C 5,H 18) 179.84 -0.000035 0.01 179.85
96. D(C 7,C 6,C 5,H 17) 64.65 0.000041 -0.06 64.58
97. D(C 7,C 6,C 5,C 2) -58.31 0.000043 -0.07 -58.38
98. D(C 8,C 7,C 6,C 5) -56.10 0.000013 -0.01 -56.11
99. D(H 21,C 7,C 6,H 20) -56.71 -0.000039 0.14 -56.56
100. D(H 21,C 7,C 6,H 19) 58.35 -0.000013 0.08 58.43
101. D(H 21,C 7,C 6,C 5) -178.80 -0.000024 0.05 -178.75
102. D(C 8,C 7,C 6,H 20) 65.99 -0.000002 0.09 66.08
103. D(C 8,C 7,C 6,H 19) -178.95 0.000023 0.02 -178.92
104. D(H 23,C 8,C 7,H 21) -172.01 -0.000049 0.67 -171.34
105. D(H 23,C 8,C 7,C 6) 65.64 -0.000084 0.75 66.39
106. D(C 9,C 8,C 7,H 22) 124.06 -0.000036 0.80 124.87
107. D(C 9,C 8,C 7,H 21) 8.48 -0.000068 0.77 9.25
108. D(C 9,C 8,C 7,C 6) -113.87 -0.000103 0.85 -113.02
109. D(H 25,C 9,C 8,H 23) 0.16 0.000006 -0.02 0.14
110. D(H 25,C 9,C 8,C 7) 179.66 0.000025 -0.12 179.54
111. D(H 24,C 9,C 8,H 23) 179.92 0.000014 -0.04 179.87
112. D(H 24,C 9,C 8,C 7) -0.58 0.000034 -0.14 -0.72
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.667 %)
Internal coordinates : 0.000 s ( 0.762 %)
B/P matrices and projection : 0.001 s (42.172 %)
Hessian update/contruction : 0.000 s ( 8.828 %)
Making the step : 0.001 s (30.422 %)
Converting the step to Cartesian: 0.000 s ( 2.699 %)
Storing new data : 0.000 s ( 0.794 %)
Checking convergence : 0.000 s ( 0.953 %)
Final printing : 0.000 s (12.671 %)
Total time : 0.003 s
Time for energy+gradient : 8.235 s
Time for complete geometry iter : 8.824 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.152258 2.069606 -0.282132
C -2.012239 0.912200 0.386520
C -1.178845 -0.268888 -0.063299
C -2.105027 -1.417352 -0.411597
C -2.134507 -2.636384 0.154539
C -0.104041 -0.624720 0.980601
C 0.863936 0.516882 1.320927
C 1.661365 1.093939 0.132625
C 2.463495 0.074574 -0.626832
C 3.806138 0.022071 -0.673952
H -2.784996 2.885464 0.101178
H -1.639619 2.244724 -1.243544
H -2.547655 0.769013 1.344089
H -0.676248 0.028851 -1.012932
H -2.832875 -1.184006 -1.209801
H -1.443305 -2.932346 0.959102
H -2.860368 -3.395462 -0.176035
H 0.462447 -1.510353 0.620925
H -0.609840 -0.949979 1.916063
H 0.298080 1.348670 1.793137
H 1.581610 0.152673 2.086878
H 2.337061 1.890841 0.508985
H 0.953085 1.596485 -0.564566
H 1.889377 -0.693050 -1.178848
H 4.428816 0.763302 -0.143939
H 4.336417 -0.756757 -1.244305
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.067177 3.910989 -0.533151
1 C 6.0000 0 12.011 -3.802581 1.723808 0.730417
2 C 6.0000 0 12.011 -2.227695 -0.508125 -0.119617
3 C 6.0000 0 12.011 -3.977925 -2.678407 -0.777805
4 C 6.0000 0 12.011 -4.033634 -4.982044 0.292036
5 C 6.0000 0 12.011 -0.196608 -1.180550 1.853068
6 C 6.0000 0 12.011 1.632603 0.976765 2.496191
7 C 6.0000 0 12.011 3.139525 2.067244 0.250625
8 C 6.0000 0 12.011 4.655331 0.140925 -1.184541
9 C 6.0000 0 12.011 7.192559 0.041708 -1.273585
10 H 1.0000 0 1.008 -5.262880 5.452737 0.191199
11 H 1.0000 0 1.008 -3.098431 4.241913 -2.349957
12 H 1.0000 0 1.008 -4.814371 1.453225 2.539960
13 H 1.0000 0 1.008 -1.277923 0.054520 -1.914164
14 H 1.0000 0 1.008 -5.353359 -2.237447 -2.286192
15 H 1.0000 0 1.008 -2.727452 -5.541331 1.812441
16 H 1.0000 0 1.008 -5.405311 -6.416493 -0.332657
17 H 1.0000 0 1.008 0.873899 -2.854153 1.173379
18 H 1.0000 0 1.008 -1.152430 -1.795199 3.620833
19 H 1.0000 0 1.008 0.563289 2.548617 3.388538
20 H 1.0000 0 1.008 2.988809 0.288511 3.943629
21 H 1.0000 0 1.008 4.416405 3.573172 0.961843
22 H 1.0000 0 1.008 1.801069 3.016920 -1.066874
23 H 1.0000 0 1.008 3.570405 -1.309675 -2.227700
24 H 1.0000 0 1.008 8.369250 1.442432 -0.272006
25 H 1.0000 0 1.008 8.194640 -1.430063 -2.351396
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343982971871 0.00000000 0.00000000
C 2 1 0 1.513886136808 125.54834687 0.00000000
C 3 2 1 1.515946327872 108.84334249 248.14220804
C 4 3 2 1.344402619772 127.12717085 240.17594355
C 3 2 1 1.539983422791 111.28865830 121.65546484
C 6 3 2 1.534945091484 114.74491783 302.20091229
C 7 6 3 1.543032611414 115.67699139 301.61983956
C 8 7 6 1.503093952957 114.28484185 303.89113610
C 9 8 7 1.344495512734 125.24744558 246.97854702
H 1 2 3 1.101321124654 121.64508175 179.38159952
H 1 2 3 1.103529447916 121.44666409 359.55911497
H 2 1 3 1.106395397788 119.44754736 180.90193033
H 3 2 1 1.114924187348 107.03136722 2.73810349
H 4 3 2 1.105143702882 114.10193388 59.02812195
H 5 4 3 1.101215408418 122.52032922 359.24199471
H 5 4 3 1.101068215835 120.87314195 179.54174104
H 6 3 2 1.111134725641 108.69733790 178.50584952
H 6 3 2 1.112076126101 108.68427948 63.89047048
H 7 6 3 1.111326674262 109.25519581 63.81625308
H 7 6 3 1.111028553426 108.44552070 179.32463903
H 8 7 6 1.110524844980 108.77247364 181.24622781
H 8 7 6 1.113682407232 108.79546546 66.23243442
H 9 8 7 1.106155796131 116.47423058 66.39058660
H 10 9 8 1.103660034504 121.35630348 359.27631935
H 10 9 8 1.101394376359 121.77334735 179.53819260
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539759745489 0.00000000 0.00000000
C 2 1 0 2.860830196506 125.54834687 0.00000000
C 3 2 1 2.864723393402 108.84334249 248.14220804
C 4 3 2 2.540552765096 127.12717085 240.17594355
C 3 2 1 2.910146919854 111.28865830 121.65546484
C 6 3 2 2.900625853511 114.74491783 302.20091229
C 7 6 3 2.915909051282 115.67699139 301.61983956
C 8 7 6 2.840435924641 114.28484185 303.89113610
C 9 8 7 2.540728307352 125.24744558 246.97854702
H 1 2 3 2.081195311097 121.64508175 179.38159952
H 1 2 3 2.085368437278 121.44666409 359.55911497
H 2 1 3 2.090784297651 119.44754736 180.90193033
H 3 2 1 2.106901374173 107.03136722 2.73810349
H 4 3 2 2.088418937074 114.10193388 59.02812195
H 5 4 3 2.080995536364 122.52032922 359.24199471
H 5 4 3 2.080717382694 120.87314195 179.54174104
H 6 3 2 2.099740329350 108.69733790 178.50584952
H 6 3 2 2.101519318404 108.68427948 63.89047048
H 7 6 3 2.100103059677 109.25519581 63.81625308
H 7 6 3 2.099539692942 108.44552070 179.32463903
H 8 7 6 2.098587821928 108.77247364 181.24622781
H 8 7 6 2.104554749834 108.79546546 66.23243442
H 9 8 7 2.090331516138 116.47423058 66.39058660
H 10 9 8 2.085615210167 121.35630348 359.27631935
H 10 9 8 2.081333736759 121.77334735 179.53819260
************************************************************
* 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 ... 5276
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12932
la=0 lb=0: 1790 shell pairs
la=1 lb=0: 2004 shell pairs
la=1 lb=1: 585 shell pairs
la=2 lb=0: 544 shell pairs
la=2 lb=1: 306 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.33
MB left = 4085.67
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= 503.121661266624 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.008e-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 ... 111145
Total number of batches ... 1750
Average number of points per batch ... 63
Average number of grid points per atom ... 4275
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.9 seconds
Maximum memory used throughout the entire STARTUP-calculation: 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: 13.3 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 -389.7950556925491696 0.00e+00 8.71e-05 1.30e-03 4.45e-03 0.700 0.5
2 -389.7950817474546170 -2.61e-05 8.66e-05 1.25e-03 3.50e-03 0.700 0.5
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -389.7951025214115930 -2.08e-05 2.35e-04 3.26e-03 2.58e-03 1.2
*** Restarting incremental Fock matrix formation ***
4 -389.7951521172847720 -4.96e-05 2.85e-05 2.16e-04 9.18e-05 0.4
5 -389.7951523326104848 -2.15e-07 1.35e-05 1.12e-04 3.05e-05 0.3
6 -389.7951522995302298 3.31e-08 9.46e-06 9.50e-05 6.28e-05 0.3
7 -389.7951523582874529 -5.88e-08 5.88e-06 5.79e-05 1.25e-05 0.2
8 -389.7951523544740553 3.81e-09 3.66e-06 3.85e-05 9.60e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79515236410242 Eh -10606.86534 eV
Components:
Nuclear Repulsion : 503.12166126662368 Eh 13690.63642 eV
Electronic Energy : -892.91681363072610 Eh -24297.50176 eV
One Electron Energy: -1521.52682772850926 Eh -41402.84986 eV
Two Electron Energy: 628.61001409778316 Eh 17105.34810 eV
Virial components:
Potential Energy : -774.72211074409995 Eh -21081.26038 eV
Kinetic Energy : 384.92695837999753 Eh 10474.39505 eV
Virial Ratio : 2.01264705907997
DFT components:
N(Alpha) : 37.999957500554 electrons
N(Beta) : 37.999957500554 electrons
N(Total) : 75.999915001108 electrons
E(X) : -56.959416795882 Eh
E(C) : -2.470669913624 Eh
E(XC) : -59.430086709506 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.8134e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.8469e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.6643e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5763e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.5966e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6006e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 5 sec
Finished LeanSCF after 5.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024460740
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.819613104086
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 1.2 sec)
Dispersion correction ... done ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000405619 0.000533565 -0.000156532
2 C : -0.000432834 0.000300618 0.000029257
3 C : -0.000251326 -0.000086148 -0.000078536
4 C : -0.000305056 -0.000357189 -0.000187002
5 C : -0.000219705 -0.000510012 -0.000029335
6 C : 0.000050871 -0.000227210 0.000316536
7 C : 0.000235265 0.000113016 0.000425990
8 C : 0.000355373 0.000268327 0.000003125
9 C : 0.000428691 -0.000003532 -0.000232736
10 C : 0.000427084 -0.000055572 -0.000177128
11 H : -0.000060720 0.000091117 -0.000008939
12 H : -0.000094512 0.000134206 -0.000068773
13 H : -0.000119856 0.000090767 0.000046935
14 H : -0.000095020 -0.000013819 -0.000067242
15 H : -0.000077972 -0.000088634 -0.000068035
16 H : -0.000056629 -0.000133875 0.000008341
17 H : -0.000044717 -0.000082947 -0.000009799
18 H : 0.000028065 -0.000084925 0.000063555
19 H : 0.000017794 -0.000044204 0.000117989
20 H : 0.000071625 0.000046846 0.000123993
21 H : 0.000040100 0.000010754 0.000124319
22 H : 0.000069736 0.000069720 0.000010910
23 H : 0.000129141 0.000090561 -0.000033328
24 H : 0.000152523 -0.000026246 -0.000098675
25 H : 0.000090229 -0.000009814 -0.000026018
26 H : 0.000067468 -0.000025369 -0.000028872
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 ... 0.0016536696
RMS gradient ... 0.0001872412
MAX gradient ... 0.0005335650
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000087027 -0.000103851 -0.000061173
2 C : -0.000018907 -0.000093375 0.000171319
3 C : -0.000037441 -0.000100468 0.000028972
4 C : -0.000050463 0.000119055 -0.000064336
5 C : 0.000113416 0.000177763 -0.000040403
6 C : -0.000026387 0.000187538 -0.000113846
7 C : 0.000240881 -0.000184894 -0.000269518
8 C : -0.000031779 0.000005037 0.000134958
9 C : -0.000070420 -0.000043300 0.000019909
10 C : -0.000245329 0.000074753 -0.000013654
11 H : 0.000001845 0.000015862 -0.000003833
12 H : -0.000026020 0.000065465 0.000017117
13 H : 0.000005698 0.000048160 -0.000024972
14 H : 0.000007997 -0.000036179 -0.000016067
15 H : -0.000010145 -0.000035105 0.000032719
16 H : -0.000068098 -0.000040700 -0.000003187
17 H : 0.000018180 -0.000027657 0.000014514
18 H : -0.000013246 -0.000024990 0.000051478
19 H : -0.000014392 -0.000015010 0.000001615
20 H : -0.000006793 0.000023788 0.000034968
21 H : -0.000060272 0.000062330 0.000076605
22 H : -0.000045002 -0.000002375 0.000055093
23 H : 0.000023520 0.000000150 -0.000042550
24 H : 0.000053236 -0.000026904 0.000035009
25 H : 0.000101238 -0.000071912 -0.000041574
26 H : 0.000071656 0.000026819 0.000020836
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0002124458 -0.0000215196 -0.0006751387
Norm of the Cartesian gradient ... 0.0007216912
RMS gradient ... 0.0000817154
MAX gradient ... 0.0002695183
-------
TIMINGS
-------
Total SCF gradient time .... 1.706 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.097 sec ( 5.7%)
RI-J Coulomb gradient .... 0.322 sec ( 18.9%)
XC gradient .... 1.220 sec ( 71.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... -389.819613104 Eh
Current gradient norm .... 0.000721691 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999820751
Lowest eigenvalues of augmented Hessian:
-0.000002560 0.003742710 0.011345266 0.012576839 0.013735267
Length of the computed step .... 0.018936608
The final length of the internal step .... 0.018936608
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0017893413
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0044563517 RMS(Int)= 0.0017890387
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001281
Previously predicted energy change .... -0.000004018
Actually observed energy change .... -0.000005073
Ratio of predicted to observed change .... 1.262687761
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000050735 0.0000050000 NO
RMS gradient 0.0000509396 0.0001000000 YES
MAX gradient 0.0002049687 0.0003000000 YES
RMS step 0.0017893413 0.0020000000 YES
MAX step 0.0084951895 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.04
Max(Dihed) 0.49 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) 1.3440 -0.000008 0.0001 1.3440
2. B(C 2,C 1) 1.5139 -0.000062 0.0002 1.5141
3. B(C 3,C 2) 1.5159 -0.000134 0.0003 1.5163
4. B(C 4,C 3) 1.3444 -0.000098 0.0001 1.3445
5. B(C 5,C 2) 1.5400 -0.000070 0.0001 1.5401
6. B(C 6,C 5) 1.5349 -0.000054 0.0001 1.5351
7. B(C 7,C 6) 1.5430 -0.000205 0.0003 1.5433
8. B(C 8,C 7) 1.5031 -0.000048 0.0002 1.5033
9. B(C 9,C 8) 1.3445 -0.000073 0.0001 1.3446
10. B(H 10,C 0) 1.1013 0.000007 0.0000 1.1013
11. B(H 11,C 0) 1.1035 -0.000017 0.0000 1.1036
12. B(H 12,C 1) 1.1064 -0.000031 0.0000 1.1064
13. B(H 13,C 2) 1.1149 0.000007 -0.0001 1.1149
14. B(H 14,C 3) 1.1051 -0.000028 0.0000 1.1052
15. B(H 15,C 4) 1.1012 -0.000027 0.0001 1.1013
16. B(H 16,C 4) 1.1011 0.000001 0.0000 1.1011
17. B(H 17,C 5) 1.1111 -0.000004 0.0000 1.1111
18. B(H 18,C 5) 1.1121 0.000012 -0.0000 1.1120
19. B(H 19,C 6) 1.1113 0.000039 -0.0000 1.1113
20. B(H 20,C 6) 1.1110 -0.000009 0.0000 1.1110
21. B(H 21,C 7) 1.1105 -0.000010 0.0000 1.1105
22. B(H 22,C 7) 1.1137 0.000015 -0.0001 1.1136
23. B(H 23,C 8) 1.1062 -0.000029 0.0000 1.1062
24. B(H 24,C 9) 1.1037 -0.000007 0.0000 1.1037
25. B(H 25,C 9) 1.1014 0.000000 0.0000 1.1014
26. A(H 10,C 0,H 11) 116.91 -0.000054 0.01 116.91
27. A(C 1,C 0,H 11) 121.45 0.000085 -0.01 121.44
28. A(C 1,C 0,H 10) 121.65 -0.000031 0.00 121.65
29. A(C 0,C 1,H 12) 119.45 0.000004 -0.01 119.44
30. A(C 0,C 1,C 2) 125.55 -0.000095 0.01 125.56
31. A(C 2,C 1,H 12) 115.00 0.000091 0.00 115.00
32. A(C 1,C 2,H 13) 107.03 0.000045 0.00 107.03
33. A(C 1,C 2,C 3) 108.84 0.000016 -0.03 108.81
34. A(C 3,C 2,C 5) 114.02 0.000061 -0.01 114.01
35. A(C 5,C 2,H 13) 108.93 0.000004 0.01 108.95
36. A(C 1,C 2,C 5) 111.29 -0.000082 0.01 111.30
37. A(C 3,C 2,H 13) 106.38 -0.000043 0.02 106.41
38. A(C 2,C 3,C 4) 127.13 -0.000129 -0.00 127.13
39. A(C 4,C 3,H 14) 118.76 0.000018 0.00 118.76
40. A(C 2,C 3,H 14) 114.10 0.000111 -0.00 114.10
41. A(H 15,C 4,H 16) 116.61 -0.000075 0.01 116.62
42. A(C 3,C 4,H 16) 120.87 0.000015 -0.00 120.87
43. A(C 3,C 4,H 15) 122.52 0.000060 -0.01 122.51
44. A(H 17,C 5,H 18) 105.73 -0.000019 0.04 105.77
45. A(C 6,C 5,H 18) 108.53 0.000006 0.00 108.53
46. A(C 2,C 5,H 18) 108.68 -0.000026 0.00 108.69
47. A(C 6,C 5,H 17) 110.06 -0.000007 -0.02 110.04
48. A(C 2,C 5,C 6) 114.74 0.000010 -0.02 114.72
49. A(C 2,C 5,H 17) 108.70 0.000033 0.00 108.70
50. A(C 5,C 6,H 20) 108.45 0.000006 -0.00 108.44
51. A(C 7,C 6,H 19) 108.09 -0.000009 0.01 108.10
52. A(C 5,C 6,H 19) 109.26 -0.000049 0.01 109.27
53. A(C 5,C 6,C 7) 115.68 0.000028 -0.01 115.67
54. A(H 19,C 6,H 20) 106.34 -0.000097 0.01 106.35
55. A(C 7,C 6,H 20) 108.64 0.000111 -0.02 108.62
56. A(H 21,C 7,H 22) 105.98 0.000015 0.00 105.98
57. A(C 8,C 7,H 22) 109.21 -0.000050 0.03 109.24
58. A(C 6,C 7,H 22) 108.80 0.000048 0.01 108.80
59. A(C 8,C 7,H 21) 109.46 0.000064 -0.02 109.44
60. A(C 6,C 7,H 21) 108.77 -0.000011 -0.01 108.76
61. A(C 6,C 7,C 8) 114.28 -0.000060 -0.01 114.28
62. A(C 9,C 8,H 23) 118.28 -0.000048 0.01 118.29
63. A(C 7,C 8,H 23) 116.47 0.000048 0.01 116.48
64. A(C 7,C 8,C 9) 125.25 -0.000000 -0.02 125.23
65. A(H 24,C 9,H 25) 116.87 -0.000145 0.02 116.89
66. A(C 8,C 9,H 25) 121.77 0.000028 -0.01 121.76
67. A(C 8,C 9,H 24) 121.36 0.000117 -0.01 121.35
68. D(C 2,C 1,C 0,H 10) 179.38 -0.000002 -0.01 179.37
69. D(H 12,C 1,C 0,H 11) -179.54 -0.000006 0.01 -179.53
70. D(H 12,C 1,C 0,H 10) 0.28 -0.000003 0.00 0.29
71. D(C 2,C 1,C 0,H 11) -0.44 -0.000005 -0.01 -0.45
72. D(C 3,C 2,C 1,H 12) 67.28 0.000019 -0.03 67.25
73. D(C 5,C 2,C 1,C 0) 121.66 -0.000014 0.02 121.67
74. D(C 3,C 2,C 1,C 0) -111.86 0.000019 -0.02 -111.87
75. D(H 13,C 2,C 1,C 0) 2.74 -0.000001 -0.00 2.73
76. D(C 5,C 2,C 1,H 12) -59.21 -0.000014 0.01 -59.20
77. D(H 14,C 3,C 2,C 5) -176.07 -0.000025 0.07 -176.00
78. D(H 14,C 3,C 2,C 1) 59.03 0.000025 0.10 59.12
79. D(C 4,C 3,C 2,H 13) 125.16 -0.000021 0.14 125.30
80. D(C 4,C 3,C 2,C 5) 5.07 -0.000033 0.12 5.19
81. D(C 4,C 3,C 2,C 1) -119.82 0.000017 0.14 -119.68
82. D(H 15,C 4,C 3,C 2) -0.76 0.000029 -0.07 -0.83
83. D(H 16,C 4,C 3,H 14) 0.74 0.000008 -0.01 0.72
84. D(H 16,C 4,C 3,C 2) 179.54 0.000017 -0.06 179.48
85. D(H 15,C 4,C 3,H 14) -179.56 0.000020 -0.03 -179.59
86. D(H 17,C 5,C 2,H 13) -63.72 -0.000011 0.07 -63.66
87. D(H 17,C 5,C 2,C 3) 54.92 -0.000024 0.10 55.02
88. D(H 17,C 5,C 2,C 1) 178.51 -0.000021 0.05 178.55
89. D(C 6,C 5,C 2,H 13) 59.97 0.000012 0.03 60.00
90. D(C 6,C 5,C 2,C 3) 178.62 -0.000001 0.06 178.67
91. D(C 6,C 5,C 2,C 1) -57.80 0.000003 0.01 -57.79
92. D(H 19,C 6,C 5,H 18) -57.96 -0.000018 0.02 -57.94
93. D(H 19,C 6,C 5,H 17) -173.22 0.000005 -0.02 -173.24
94. D(H 19,C 6,C 5,C 2) 63.82 -0.000040 0.01 63.82
95. D(C 7,C 6,C 5,H 18) 179.85 0.000013 0.00 179.85
96. D(C 7,C 6,C 5,H 17) 64.58 0.000035 -0.04 64.55
97. D(C 7,C 6,C 5,C 2) -58.38 -0.000010 -0.01 -58.39
98. D(C 8,C 7,C 6,C 5) -56.11 -0.000047 0.05 -56.05
99. D(H 21,C 7,C 6,H 20) -56.56 0.000034 0.06 -56.50
100. D(H 21,C 7,C 6,H 19) 58.43 -0.000028 0.07 58.50
101. D(H 21,C 7,C 6,C 5) -178.75 -0.000080 0.09 -178.66
102. D(C 8,C 7,C 6,H 20) 66.08 0.000067 0.03 66.11
103. D(C 8,C 7,C 6,H 19) -178.93 0.000006 0.03 -178.89
104. D(H 23,C 8,C 7,H 21) -171.34 -0.000045 0.42 -170.92
105. D(H 23,C 8,C 7,C 6) 66.39 -0.000037 0.45 66.84
106. D(C 9,C 8,C 7,H 22) 124.87 -0.000023 0.46 125.33
107. D(C 9,C 8,C 7,H 21) 9.25 -0.000048 0.45 9.70
108. D(C 9,C 8,C 7,C 6) -113.02 -0.000040 0.49 -112.53
109. D(H 25,C 9,C 8,H 23) 0.14 -0.000001 -0.01 0.13
110. D(H 25,C 9,C 8,C 7) 179.54 0.000002 -0.04 179.49
111. D(H 24,C 9,C 8,H 23) 179.87 0.000002 -0.02 179.85
112. D(H 24,C 9,C 8,C 7) -0.72 0.000005 -0.06 -0.78
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.786 %)
Internal coordinates : 0.000 s ( 0.760 %)
B/P matrices and projection : 0.002 s (40.749 %)
Hessian update/contruction : 0.000 s (10.954 %)
Making the step : 0.001 s (29.874 %)
Converting the step to Cartesian: 0.000 s ( 2.804 %)
Storing new data : 0.000 s ( 0.917 %)
Checking convergence : 0.000 s ( 1.127 %)
Final printing : 0.000 s (12.002 %)
Total time : 0.004 s
Time for energy+gradient : 9.993 s
Time for complete geometry iter : 10.612 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.153527 2.069131 -0.281479
C -2.012187 0.911527 0.386659
C -1.178128 -0.268984 -0.063998
C -2.104571 -1.417910 -0.411571
C -2.134907 -2.636254 0.156333
C -0.102625 -0.624841 0.979356
C 0.864517 0.517627 1.319718
C 1.661102 1.095713 0.130947
C 2.462843 0.076751 -0.629832
C 3.805599 0.019237 -0.670213
H -2.786752 2.884308 0.102480
H -1.641488 2.244953 -1.243124
H -2.547140 0.767633 1.344436
H -0.676332 0.029286 -1.013829
H -2.832158 -1.185195 -1.210248
H -1.443627 -2.931533 0.961159
H -2.861341 -3.395278 -0.173171
H 0.464829 -1.509432 0.618618
H -0.607822 -0.950811 1.914837
H 0.298358 1.348724 1.792677
H 1.583212 0.153573 2.084805
H 2.337381 1.891962 0.507657
H 0.952424 1.599195 -0.565055
H 1.888435 -0.686071 -1.188263
H 4.428227 0.755928 -0.133815
H 4.335679 -0.759237 -1.241290
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.069575 3.910092 -0.531919
1 C 6.0000 0 12.011 -3.802483 1.722536 0.730679
2 C 6.0000 0 12.011 -2.226338 -0.508306 -0.120939
3 C 6.0000 0 12.011 -3.977063 -2.679462 -0.777756
4 C 6.0000 0 12.011 -4.034389 -4.981797 0.295427
5 C 6.0000 0 12.011 -0.193933 -1.180779 1.850714
6 C 6.0000 0 12.011 1.633701 0.978173 2.493907
7 C 6.0000 0 12.011 3.139029 2.070597 0.247453
8 C 6.0000 0 12.011 4.654098 0.145038 -1.190209
9 C 6.0000 0 12.011 7.191540 0.036352 -1.266519
10 H 1.0000 0 1.008 -5.266198 5.450552 0.193658
11 H 1.0000 0 1.008 -3.101962 4.242347 -2.349165
12 H 1.0000 0 1.008 -4.813397 1.450615 2.540615
13 H 1.0000 0 1.008 -1.278083 0.055342 -1.915859
14 H 1.0000 0 1.008 -5.352003 -2.239694 -2.287038
15 H 1.0000 0 1.008 -2.728060 -5.539795 1.816328
16 H 1.0000 0 1.008 -5.407150 -6.416146 -0.327246
17 H 1.0000 0 1.008 0.878399 -2.852414 1.169018
18 H 1.0000 0 1.008 -1.148616 -1.796773 3.618517
19 H 1.0000 0 1.008 0.563816 2.548719 3.387668
20 H 1.0000 0 1.008 2.991838 0.290210 3.939710
21 H 1.0000 0 1.008 4.417011 3.575291 0.959332
22 H 1.0000 0 1.008 1.799821 3.022040 -1.067800
23 H 1.0000 0 1.008 3.568624 -1.296487 -2.245491
24 H 1.0000 0 1.008 8.368135 1.428497 -0.252874
25 H 1.0000 0 1.008 8.193247 -1.434750 -2.345699
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344036417311 0.00000000 0.00000000
C 2 1 0 1.514051888113 125.55718435 0.00000000
C 3 2 1 1.516290295863 108.81074966 248.12587890
C 4 3 2 1.344542996893 127.12579724 240.31590492
C 3 2 1 1.540106282398 111.29742709 121.67434124
C 6 3 2 1.535071509243 114.72179773 302.21056592
C 7 6 3 1.543343741055 115.66890804 301.60753796
C 8 7 6 1.503280927025 114.27976458 303.94569496
C 9 8 7 1.344594269939 125.22509757 247.46536333
H 1 2 3 1.101322757009 121.64549424 179.37430830
H 1 2 3 1.103566111832 121.44046226 359.55369501
H 2 1 3 1.106443121275 119.43834290 180.91350661
H 3 2 1 1.114872984018 107.03366178 2.73447460
H 4 3 2 1.105180738636 114.10089496 59.12496537
H 5 4 3 1.101272860473 122.51201035 359.16991520
H 5 4 3 1.101089481497 120.87221829 179.48471689
H 6 3 2 1.111142154007 108.70180585 178.55488308
H 6 3 2 1.112027392783 108.68592494 63.88686701
H 7 6 3 1.111282025712 109.26797049 63.82366252
H 7 6 3 1.111042245035 108.44313860 179.35257709
H 8 7 6 1.110530399224 108.75942838 181.33764029
H 8 7 6 1.113614722308 108.80160239 66.32295113
H 9 8 7 1.106203992465 116.48476789 66.84327715
H 10 9 8 1.103676351922 121.34708060 359.22107476
H 10 9 8 1.101424260036 121.76348283 179.49490959
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539860742735 0.00000000 0.00000000
C 2 1 0 2.861143421079 125.55718435 0.00000000
C 3 2 1 2.865373398704 108.81074966 248.12587890
C 4 3 2 2.540818039409 127.12579724 240.31590492
C 3 2 1 2.910379090864 111.29742709 121.67434124
C 6 3 2 2.900864748454 114.72179773 302.21056592
C 7 6 3 2.916497001095 115.66890804 301.60753796
C 8 7 6 2.840789254424 114.27976458 303.94569496
C 9 8 7 2.540914931424 125.22509757 247.46536333
H 1 2 3 2.081198395801 121.64549424 179.37430830
H 1 2 3 2.085437722038 121.44046226 359.55369501
H 2 1 3 2.090874481972 119.43834290 180.91350661
H 3 2 1 2.106804613901 107.03366178 2.73447460
H 4 3 2 2.088488924507 114.10089496 59.12496537
H 5 4 3 2.081104105014 122.51201035 359.16991520
H 5 4 3 2.080757568970 120.87221829 179.48471689
H 6 3 2 2.099754366928 108.70180585 178.55488308
H 6 3 2 2.101427225778 108.68592494 63.88686701
H 7 6 3 2.100018686145 109.26797049 63.82366252
H 7 6 3 2.099565566332 108.44313860 179.35257709
H 8 7 6 2.098598317927 108.75942838 181.33764029
H 8 7 6 2.104426843865 108.80160239 66.32295113
H 9 8 7 2.090422594009 116.48476789 66.84327715
H 10 9 8 2.085646045617 121.34708060 359.22107476
H 10 9 8 2.081390208725 121.76348283 179.49490959
************************************************************
* 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 ... 5275
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12931
la=0 lb=0: 1789 shell pairs
la=1 lb=0: 2004 shell pairs
la=1 lb=1: 585 shell pairs
la=2 lb=0: 544 shell pairs
la=2 lb=1: 306 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.33
MB left = 4085.67
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= 503.110465028276 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.009e-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 ... 111139
Total number of batches ... 1749
Average number of points per batch ... 63
Average number of grid points per atom ... 4275
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 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 0.7 sec
Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7951205096749732 0.00e+00 1.70e-04 2.27e-03 2.98e-04 0.6
*** Restarting incremental Fock matrix formation ***
2 -389.7951497473594031 -2.92e-05 9.74e-05 9.13e-04 2.93e-04 0.3
3 -389.7951531545751891 -3.41e-06 2.11e-05 1.56e-04 3.69e-05 0.2
4 -389.7951530021584290 1.52e-07 1.40e-05 1.32e-04 9.92e-05 0.2
5 -389.7951531912996757 -1.89e-07 6.42e-06 6.65e-05 8.82e-06 0.6
6 -389.7951531874245461 3.88e-09 3.31e-06 3.16e-05 1.30e-05 0.9
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79515319904141 Eh -10606.86536 eV
Components:
Nuclear Repulsion : 503.11046502827588 Eh 13690.33176 eV
Electronic Energy : -892.90561822731729 Eh -24297.19712 eV
One Electron Energy: -1521.50608067212170 Eh -41402.28531 eV
Two Electron Energy: 628.60046244480441 Eh 17105.08819 eV
Virial components:
Potential Energy : -774.71933368739826 Eh -21081.18482 eV
Kinetic Energy : 384.92418048835685 Eh 10474.31946 eV
Virial Ratio : 2.01265436924359
DFT components:
N(Alpha) : 37.999958692714 electrons
N(Beta) : 37.999958692714 electrons
N(Total) : 75.999917385428 electrons
E(X) : -56.958754623290 Eh
E(C) : -2.470611330805 Eh
E(XC) : -59.429365954095 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.8751e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1606e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.3055e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3128e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3034e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3574e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 4 sec
Finished LeanSCF after 4.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024461714
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.819614912886
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec)
XC gradient ... done ( 1.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000405993 0.000533405 -0.000156154
2 C : -0.000432920 0.000300437 0.000029458
3 C : -0.000251257 -0.000086363 -0.000078513
4 C : -0.000304899 -0.000357296 -0.000186887
5 C : -0.000219767 -0.000510017 -0.000028877
6 C : 0.000050893 -0.000227381 0.000316464
7 C : 0.000235082 0.000113255 0.000425903
8 C : 0.000355256 0.000268843 0.000002737
9 C : 0.000428549 -0.000002913 -0.000233487
10 C : 0.000427921 -0.000056065 -0.000176707
11 H : -0.000060770 0.000091065 -0.000008874
12 H : -0.000094623 0.000134151 -0.000068658
13 H : -0.000119866 0.000090753 0.000046985
14 H : -0.000094955 -0.000013884 -0.000067241
15 H : -0.000077949 -0.000088673 -0.000068050
16 H : -0.000056610 -0.000133870 0.000008463
17 H : -0.000044738 -0.000082950 -0.000009706
18 H : 0.000028116 -0.000084929 0.000063473
19 H : 0.000017911 -0.000044307 0.000117874
20 H : 0.000071592 0.000046894 0.000124003
21 H : 0.000039936 0.000010794 0.000124323
22 H : 0.000069656 0.000069823 0.000010791
23 H : 0.000129074 0.000090806 -0.000033458
24 H : 0.000152264 -0.000026068 -0.000099167
25 H : 0.000090526 -0.000009986 -0.000025893
26 H : 0.000067572 -0.000025524 -0.000028802
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 ... 0.0016539623
RMS gradient ... 0.0001872744
MAX gradient ... 0.0005334052
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000049924 -0.000033269 -0.000053433
2 C : -0.000039564 -0.000084583 0.000168805
3 C : 0.000117372 0.000018900 -0.000028695
4 C : -0.000115786 0.000118531 -0.000129358
5 C : 0.000063190 0.000040072 0.000021001
6 C : -0.000053661 0.000013265 -0.000022319
7 C : 0.000156357 -0.000114606 -0.000158499
8 C : -0.000027995 0.000050350 0.000076533
9 C : -0.000081742 -0.000080528 -0.000037458
10 C : -0.000123098 0.000081377 0.000026329
11 H : -0.000000542 0.000016841 -0.000001516
12 H : -0.000012314 0.000057417 0.000000076
13 H : -0.000018143 0.000053842 -0.000000761
14 H : -0.000002237 -0.000023164 -0.000004866
15 H : -0.000018564 -0.000031373 0.000006057
16 H : -0.000027165 -0.000048068 0.000012299
17 H : -0.000003255 -0.000032224 0.000016672
18 H : 0.000024552 -0.000004156 0.000026483
19 H : -0.000022165 0.000012513 -0.000007833
20 H : 0.000001312 0.000002873 0.000034777
21 H : -0.000040125 0.000056078 0.000069596
22 H : -0.000029684 -0.000001200 0.000031214
23 H : 0.000023690 0.000010635 -0.000021160
24 H : 0.000024180 -0.000029973 0.000003863
25 H : 0.000093945 -0.000049379 -0.000032401
26 H : 0.000061518 -0.000000173 0.000004594
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0002023363 0.0000043718 -0.0006965955
Norm of the Cartesian gradient ... 0.0005178728
RMS gradient ... 0.0000586375
MAX gradient ... 0.0001688052
-------
TIMINGS
-------
Total SCF gradient time .... 2.144 sec
Densities .... 0.002 sec ( 0.1%)
One electron gradient .... 0.146 sec ( 6.8%)
RI-J Coulomb gradient .... 0.413 sec ( 19.3%)
XC gradient .... 1.518 sec ( 70.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... -389.819614913 Eh
Current gradient norm .... 0.000517873 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999881942
Lowest eigenvalues of augmented Hessian:
-0.000001453 0.002845281 0.011154303 0.012557762 0.013653585
Length of the computed step .... 0.015367421
The final length of the internal step .... 0.015367421
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0014520848
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0037465760 RMS(Int)= 0.0014520073
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000727
Previously predicted energy change .... -0.000001281
Actually observed energy change .... -0.000001809
Ratio of predicted to observed change .... 1.412436687
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000018088 0.0000050000 YES
RMS gradient 0.0000361846 0.0001000000 YES
MAX gradient 0.0001151010 0.0003000000 YES
RMS step 0.0014520848 0.0020000000 YES
MAX step 0.0068628761 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.04
Max(Dihed) 0.39 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3440 0.000052 -0.0000 1.3440
2. B(C 2,C 1) 1.5141 0.000041 0.0000 1.5141
3. B(C 3,C 2) 1.5163 0.000044 0.0001 1.5164
4. B(C 4,C 3) 1.3445 0.000072 0.0000 1.3446
5. B(C 5,C 2) 1.5401 -0.000003 0.0001 1.5402
6. B(C 6,C 5) 1.5351 0.000008 0.0001 1.5351
7. B(C 7,C 6) 1.5433 -0.000066 0.0003 1.5436
8. B(C 8,C 7) 1.5033 0.000039 0.0000 1.5033
9. B(C 9,C 8) 1.3446 0.000030 0.0000 1.3446
10. B(H 10,C 0) 1.1013 0.000010 -0.0000 1.1013
11. B(H 11,C 0) 1.1036 0.000003 0.0000 1.1036
12. B(H 12,C 1) 1.1064 0.000001 0.0000 1.1065
13. B(H 13,C 2) 1.1149 -0.000004 -0.0000 1.1149
14. B(H 14,C 3) 1.1052 -0.000003 0.0000 1.1052
15. B(H 15,C 4) 1.1013 0.000011 0.0000 1.1013
16. B(H 16,C 4) 1.1011 0.000018 -0.0000 1.1011
17. B(H 17,C 5) 1.1111 0.000007 -0.0000 1.1111
18. B(H 18,C 5) 1.1120 -0.000000 -0.0000 1.1120
19. B(H 19,C 6) 1.1113 0.000019 -0.0001 1.1112
20. B(H 20,C 6) 1.1110 0.000001 0.0000 1.1110
21. B(H 21,C 7) 1.1105 -0.000008 0.0000 1.1105
22. B(H 22,C 7) 1.1136 0.000007 -0.0001 1.1136
23. B(H 23,C 8) 1.1062 0.000003 0.0000 1.1062
24. B(H 24,C 9) 1.1037 0.000009 -0.0000 1.1037
25. B(H 25,C 9) 1.1014 0.000023 -0.0000 1.1014
26. A(H 10,C 0,H 11) 116.91 -0.000045 0.01 116.93
27. A(C 1,C 0,H 11) 121.44 0.000069 -0.02 121.42
28. A(C 1,C 0,H 10) 121.65 -0.000025 0.00 121.65
29. A(C 0,C 1,H 12) 119.44 -0.000025 0.00 119.44
30. A(C 0,C 1,C 2) 125.56 -0.000064 0.02 125.57
31. A(C 2,C 1,H 12) 115.00 0.000089 -0.02 114.98
32. A(C 1,C 2,H 13) 107.03 0.000034 -0.01 107.02
33. A(C 1,C 2,C 3) 108.81 -0.000011 -0.01 108.80
34. A(C 3,C 2,C 5) 114.01 0.000037 -0.01 114.00
35. A(C 5,C 2,H 13) 108.95 0.000008 0.00 108.95
36. A(C 1,C 2,C 5) 111.30 -0.000047 0.02 111.32
37. A(C 3,C 2,H 13) 106.41 -0.000019 0.01 106.42
38. A(C 2,C 3,C 4) 127.13 -0.000112 0.02 127.14
39. A(C 4,C 3,H 14) 118.76 0.000012 0.00 118.76
40. A(C 2,C 3,H 14) 114.10 0.000100 -0.02 114.08
41. A(H 15,C 4,H 16) 116.62 -0.000066 0.02 116.63
42. A(C 3,C 4,H 16) 120.87 0.000017 -0.00 120.87
43. A(C 3,C 4,H 15) 122.51 0.000048 -0.01 122.50
44. A(H 17,C 5,H 18) 105.77 0.000010 0.02 105.79
45. A(C 6,C 5,H 18) 108.53 0.000003 0.00 108.54
46. A(C 2,C 5,H 18) 108.69 -0.000019 0.01 108.70
47. A(C 6,C 5,H 17) 110.04 -0.000018 -0.01 110.03
48. A(C 2,C 5,C 6) 114.72 -0.000031 -0.00 114.72
49. A(C 2,C 5,H 17) 108.70 0.000057 -0.02 108.69
50. A(C 5,C 6,H 20) 108.44 0.000008 -0.02 108.42
51. A(C 7,C 6,H 19) 108.10 -0.000002 0.02 108.12
52. A(C 5,C 6,H 19) 109.27 -0.000048 0.02 109.29
53. A(C 5,C 6,C 7) 115.67 0.000035 -0.02 115.65
54. A(H 19,C 6,H 20) 106.35 -0.000084 0.04 106.39
55. A(C 7,C 6,H 20) 108.62 0.000081 -0.04 108.58
56. A(H 21,C 7,H 22) 105.98 -0.000006 0.01 105.99
57. A(C 8,C 7,H 22) 109.24 -0.000024 0.02 109.26
58. A(C 6,C 7,H 22) 108.80 0.000028 -0.00 108.80
59. A(C 8,C 7,H 21) 109.44 0.000032 -0.02 109.42
60. A(C 6,C 7,H 21) 108.76 -0.000020 -0.00 108.76
61. A(C 6,C 7,C 8) 114.28 -0.000009 -0.00 114.28
62. A(C 9,C 8,H 23) 118.29 -0.000017 0.01 118.30
63. A(C 7,C 8,H 23) 116.48 0.000050 -0.00 116.48
64. A(C 7,C 8,C 9) 125.23 -0.000032 -0.01 125.22
65. A(H 24,C 9,H 25) 116.89 -0.000115 0.04 116.92
66. A(C 8,C 9,H 25) 121.76 0.000009 -0.01 121.75
67. A(C 8,C 9,H 24) 121.35 0.000106 -0.03 121.32
68. D(C 2,C 1,C 0,H 10) 179.37 -0.000004 0.00 179.38
69. D(H 12,C 1,C 0,H 11) -179.53 -0.000003 0.01 -179.53
70. D(H 12,C 1,C 0,H 10) 0.29 -0.000002 0.00 0.29
71. D(C 2,C 1,C 0,H 11) -0.45 -0.000006 0.01 -0.44
72. D(C 3,C 2,C 1,H 12) 67.25 0.000003 -0.01 67.24
73. D(C 5,C 2,C 1,C 0) 121.67 -0.000000 0.00 121.68
74. D(C 3,C 2,C 1,C 0) -111.87 0.000006 -0.01 -111.88
75. D(H 13,C 2,C 1,C 0) 2.73 -0.000004 -0.00 2.73
76. D(C 5,C 2,C 1,H 12) -59.20 -0.000004 0.00 -59.20
77. D(H 14,C 3,C 2,C 5) -176.00 -0.000022 0.05 -175.95
78. D(H 14,C 3,C 2,C 1) 59.12 0.000022 0.05 59.17
79. D(C 4,C 3,C 2,H 13) 125.30 -0.000004 0.09 125.39
80. D(C 4,C 3,C 2,C 5) 5.19 -0.000023 0.08 5.27
81. D(C 4,C 3,C 2,C 1) -119.68 0.000020 0.08 -119.61
82. D(H 15,C 4,C 3,C 2) -0.83 0.000009 -0.05 -0.88
83. D(H 16,C 4,C 3,H 14) 0.72 -0.000001 -0.00 0.72
84. D(H 16,C 4,C 3,C 2) 179.48 0.000002 -0.03 179.45
85. D(H 15,C 4,C 3,H 14) -179.59 0.000006 -0.02 -179.61
86. D(H 17,C 5,C 2,H 13) -63.66 0.000003 0.05 -63.61
87. D(H 17,C 5,C 2,C 3) 55.02 0.000008 0.06 55.07
88. D(H 17,C 5,C 2,C 1) 178.55 -0.000015 0.05 178.60
89. D(C 6,C 5,C 2,H 13) 60.00 0.000002 0.02 60.02
90. D(C 6,C 5,C 2,C 3) 178.67 0.000008 0.03 178.70
91. D(C 6,C 5,C 2,C 1) -57.79 -0.000016 0.02 -57.77
92. D(H 19,C 6,C 5,H 18) -57.94 0.000006 0.02 -57.92
93. D(H 19,C 6,C 5,H 17) -173.24 0.000003 -0.00 -173.24
94. D(H 19,C 6,C 5,C 2) 63.82 -0.000036 0.03 63.85
95. D(C 7,C 6,C 5,H 18) 179.85 0.000022 -0.01 179.83
96. D(C 7,C 6,C 5,H 17) 64.54 0.000018 -0.04 64.51
97. D(C 7,C 6,C 5,C 2) -58.39 -0.000021 -0.00 -58.40
98. D(C 8,C 7,C 6,C 5) -56.05 -0.000041 0.07 -55.98
99. D(H 21,C 7,C 6,H 20) -56.50 0.000037 0.03 -56.47
100. D(H 21,C 7,C 6,H 19) 58.50 -0.000020 0.07 58.57
101. D(H 21,C 7,C 6,C 5) -178.66 -0.000060 0.10 -178.56
102. D(C 8,C 7,C 6,H 20) 66.11 0.000057 0.00 66.11
103. D(C 8,C 7,C 6,H 19) -178.89 -0.000001 0.04 -178.85
104. D(H 23,C 8,C 7,H 21) -170.92 -0.000025 0.35 -170.57
105. D(H 23,C 8,C 7,C 6) 66.84 -0.000016 0.37 67.21
106. D(C 9,C 8,C 7,H 22) 125.33 -0.000027 0.38 125.71
107. D(C 9,C 8,C 7,H 21) 9.70 -0.000024 0.37 10.07
108. D(C 9,C 8,C 7,C 6) -112.53 -0.000015 0.39 -112.14
109. D(H 25,C 9,C 8,H 23) 0.13 -0.000001 -0.00 0.12
110. D(H 25,C 9,C 8,C 7) 179.49 -0.000002 -0.03 179.47
111. D(H 24,C 9,C 8,H 23) 179.85 -0.000002 -0.01 179.85
112. D(H 24,C 9,C 8,C 7) -0.78 -0.000002 -0.03 -0.81
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.801 %)
Internal coordinates : 0.000 s ( 0.925 %)
B/P matrices and projection : 0.001 s (38.748 %)
Hessian update/contruction : 0.000 s (10.419 %)
Making the step : 0.001 s (31.289 %)
Converting the step to Cartesian: 0.000 s ( 2.713 %)
Storing new data : 0.000 s ( 1.079 %)
Checking convergence : 0.000 s ( 1.017 %)
Final printing : 0.000 s (12.978 %)
Total time : 0.003 s
Time for energy+gradient : 9.455 s
Time for complete geometry iter : 10.185 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.154511 2.068703 -0.281449
C -2.012182 0.911105 0.386464
C -1.177482 -0.268959 -0.064238
C -2.103588 -1.418435 -0.411348
C -2.134482 -2.636356 0.157465
C -0.101459 -0.624516 0.978774
C 0.864967 0.518586 1.319281
C 1.660821 1.097410 0.130041
C 2.461593 0.078669 -0.632134
C 3.804302 0.016327 -0.667588
H -2.788170 2.883414 0.102744
H -1.642769 2.244705 -1.243239
H -2.546816 0.766640 1.344361
H -0.676132 0.029701 -1.014161
H -2.830848 -1.186089 -1.210467
H -1.443215 -2.931100 0.962517
H -2.861101 -3.395314 -0.171730
H 0.466656 -1.508281 0.617076
H -0.606031 -0.951333 1.914269
H 0.298837 1.349115 1.793124
H 1.584785 0.154033 2.083080
H 2.338047 1.892810 0.506893
H 0.951749 1.601957 -0.564705
H 1.886353 -0.679764 -1.195706
H 4.427139 0.748915 -0.125850
H 4.333541 -0.761944 -1.239681
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.071436 3.909282 -0.531861
1 C 6.0000 0 12.011 -3.802472 1.721739 0.730311
2 C 6.0000 0 12.011 -2.225119 -0.508259 -0.121393
3 C 6.0000 0 12.011 -3.975206 -2.680454 -0.777336
4 C 6.0000 0 12.011 -4.033587 -4.981991 0.297567
5 C 6.0000 0 12.011 -0.191730 -1.180164 1.849615
6 C 6.0000 0 12.011 1.634551 0.979985 2.493079
7 C 6.0000 0 12.011 3.138496 2.073804 0.245742
8 C 6.0000 0 12.011 4.651737 0.148662 -1.194560
9 C 6.0000 0 12.011 7.189089 0.030853 -1.261558
10 H 1.0000 0 1.008 -5.268878 5.448864 0.194158
11 H 1.0000 0 1.008 -3.104384 4.241877 -2.349382
12 H 1.0000 0 1.008 -4.812784 1.448740 2.540473
13 H 1.0000 0 1.008 -1.277704 0.056127 -1.916486
14 H 1.0000 0 1.008 -5.349527 -2.241383 -2.287452
15 H 1.0000 0 1.008 -2.727281 -5.538976 1.818893
16 H 1.0000 0 1.008 -5.406698 -6.416214 -0.324523
17 H 1.0000 0 1.008 0.881851 -2.850238 1.166104
18 H 1.0000 0 1.008 -1.145232 -1.797758 3.617445
19 H 1.0000 0 1.008 0.564720 2.549458 3.388514
20 H 1.0000 0 1.008 2.994809 0.291080 3.936450
21 H 1.0000 0 1.008 4.418269 3.576893 0.957888
22 H 1.0000 0 1.008 1.798545 3.027260 -1.067138
23 H 1.0000 0 1.008 3.564691 -1.284568 -2.259558
24 H 1.0000 0 1.008 8.366080 1.415244 -0.237823
25 H 1.0000 0 1.008 8.189205 -1.439865 -2.342658
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344022936376 0.00000000 0.00000000
C 2 1 0 1.514070008055 125.57314712 0.00000000
C 3 2 1 1.516394435742 108.79947515 248.11647994
C 4 3 2 1.344557545533 127.14484595 240.39288938
C 3 2 1 1.540169240963 111.31511761 121.67574563
C 6 3 2 1.535123846905 114.71674961 302.22985344
C 7 6 3 1.543603358846 115.65269158 301.60421376
C 8 7 6 1.503323478797 114.27565720 304.01716230
C 9 8 7 1.344622662587 125.21853973 247.85862017
H 1 2 3 1.101309336060 121.64970101 179.37700327
H 1 2 3 1.103583898215 121.42317445 359.56030420
H 2 1 3 1.106467035641 119.43973245 180.91440519
H 3 2 1 1.114855501923 107.02328884 2.73120377
H 4 3 2 1.105207055177 114.08098079 59.17408845
H 5 4 3 1.101286607680 122.49726514 359.11975810
H 5 4 3 1.101073238542 120.86722408 179.45129488
H 6 3 2 1.111135130923 108.68588296 178.60204679
H 6 3 2 1.112003913340 108.69641207 63.91345875
H 7 6 3 1.111220035297 109.29260429 63.85096776
H 7 6 3 1.111046879389 108.42262132 179.42626599
H 8 7 6 1.110546843347 108.75627164 181.43959652
H 8 7 6 1.113563293980 108.80013944 66.41855165
H 9 8 7 1.106225336605 116.48142567 67.21289696
H 10 9 8 1.103671663060 121.31958583 359.18918741
H 10 9 8 1.101403262277 121.75486595 179.46848315
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539835267460 0.00000000 0.00000000
C 2 1 0 2.861177662807 125.57314712 0.00000000
C 3 2 1 2.865570194555 108.79947515 248.11647994
C 4 3 2 2.540845532355 127.14484595 240.39288938
C 3 2 1 2.910498065309 111.31511761 121.67574563
C 6 3 2 2.900963652301 114.71674961 302.22985344
C 7 6 3 2.916987607620 115.65269158 301.60421376
C 8 7 6 2.840869665621 114.27565720 304.01716230
C 9 8 7 2.540968585754 125.21853973 247.85862017
H 1 2 3 2.081173033884 121.64970101 179.37700327
H 1 2 3 2.085471333431 121.42317445 359.56030420
H 2 1 3 2.090919673574 119.43973245 180.91440519
H 3 2 1 2.106771577530 107.02328884 2.73120377
H 4 3 2 2.088538655563 114.08098079 59.17408845
H 5 4 3 2.081130083470 122.49726514 359.11975810
H 5 4 3 2.080726874235 120.86722408 179.45129488
H 6 3 2 2.099741095223 108.68588296 178.60204679
H 6 3 2 2.101382856062 108.69641207 63.91345875
H 7 6 3 2.099901541238 109.29260429 63.85096776
H 7 6 3 2.099574323993 108.42262132 179.42626599
H 8 7 6 2.098629392817 108.75627164 181.43959652
H 8 7 6 2.104329658410 108.80013944 66.41855165
H 9 8 7 2.090462928589 116.48142567 67.21289696
H 10 9 8 2.085637184952 121.31958583 359.18918741
H 10 9 8 2.081350528710 121.75486595 179.46848315
************************************************************
* 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 ... 5277
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12930
la=0 lb=0: 1789 shell pairs
la=1 lb=0: 2005 shell pairs
la=1 lb=1: 586 shell pairs
la=2 lb=0: 544 shell pairs
la=2 lb=1: 306 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.33
MB left = 4085.67
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= 503.125436048943 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.009e-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 ... 0.008 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 111140
Total number of batches ... 1749
Average number of points per batch ... 63
Average number of grid points per atom ... 4275
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.9 seconds
Maximum memory used throughout the entire STARTUP-calculation: 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 0.7 sec
Maximum memory used throughout the entire GUESS-calculation: 13.3 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 -389.7951295277898680 0.00e+00 1.41e-04 1.73e-03 2.44e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -389.7951495152882444 -2.00e-05 8.00e-05 7.16e-04 2.40e-04 0.2
3 -389.7951518252342566 -2.31e-06 1.95e-05 1.62e-04 4.74e-05 0.1
4 -389.7951516684768194 1.57e-07 1.37e-05 1.20e-04 1.31e-04 0.1
5 -389.7951518552049492 -1.87e-07 4.39e-06 5.37e-05 7.01e-06 0.2
6 -389.7951518523099139 2.90e-09 2.05e-06 1.88e-05 5.07e-06 0.5
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79515186100900 Eh -10606.86532 eV
Components:
Nuclear Repulsion : 503.12543604894302 Eh 13690.73914 eV
Electronic Energy : -892.92058790995202 Eh -24297.60446 eV
One Electron Energy: -1521.53638397730310 Eh -41403.10990 eV
Two Electron Energy: 628.61579606735108 Eh 17105.50544 eV
Virial components:
Potential Energy : -774.71851585331342 Eh -21081.16256 eV
Kinetic Energy : 384.92336399230436 Eh 10474.29724 eV
Virial Ratio : 2.01265651380102
DFT components:
N(Alpha) : 37.999958881218 electrons
N(Beta) : 37.999958881218 electrons
N(Total) : 75.999917762435 electrons
E(X) : -56.958559320117 Eh
E(C) : -2.470590665052 Eh
E(XC) : -59.429149985169 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.8950e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8808e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0513e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7443e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.0702e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.5926e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.024463966
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.819615827233
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec)
XC gradient ... done ( 1.7 sec)
Dispersion correction ... done ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000406334 0.000533211 -0.000156021
2 C : -0.000433157 0.000300274 0.000029485
3 C : -0.000251297 -0.000086542 -0.000078430
4 C : -0.000304787 -0.000357473 -0.000186737
5 C : -0.000219749 -0.000510086 -0.000028590
6 C : 0.000050889 -0.000227437 0.000316527
7 C : 0.000234995 0.000113517 0.000425972
8 C : 0.000355244 0.000269329 0.000002544
9 C : 0.000428529 -0.000002376 -0.000234123
10 C : 0.000428654 -0.000056577 -0.000176529
11 H : -0.000060811 0.000091015 -0.000008847
12 H : -0.000094729 0.000134105 -0.000068602
13 H : -0.000119891 0.000090720 0.000046987
14 H : -0.000094930 -0.000013923 -0.000067181
15 H : -0.000077920 -0.000088728 -0.000068040
16 H : -0.000056585 -0.000133875 0.000008538
17 H : -0.000044731 -0.000082953 -0.000009653
18 H : 0.000028103 -0.000084901 0.000063444
19 H : 0.000017976 -0.000044368 0.000117854
20 H : 0.000071570 0.000046975 0.000124083
21 H : 0.000039788 0.000010851 0.000124313
22 H : 0.000069587 0.000069906 0.000010702
23 H : 0.000129025 0.000091047 -0.000033486
24 H : 0.000152137 -0.000025879 -0.000099596
25 H : 0.000090765 -0.000010160 -0.000025830
26 H : 0.000067663 -0.000025672 -0.000028784
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 ... 0.0016544584
RMS gradient ... 0.0001873305
MAX gradient ... 0.0005332111
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000013307 -0.000000729 -0.000012949
2 C : -0.000027511 -0.000038583 0.000075171
3 C : 0.000133519 0.000075647 -0.000039384
4 C : -0.000086360 0.000045200 -0.000084519
5 C : 0.000002832 -0.000018599 0.000029369
6 C : -0.000036325 -0.000087893 0.000028473
7 C : 0.000021600 -0.000005432 -0.000024215
8 C : -0.000007053 0.000026759 0.000008623
9 C : -0.000032369 -0.000057159 -0.000038271
10 C : -0.000029989 0.000051271 0.000027049
11 H : 0.000000462 0.000014616 0.000002620
12 H : -0.000000167 0.000032933 -0.000008546
13 H : -0.000017164 0.000035902 0.000004838
14 H : -0.000010570 0.000000768 0.000005832
15 H : -0.000012502 -0.000013260 -0.000008433
16 H : -0.000001423 -0.000030798 0.000006378
17 H : -0.000011213 -0.000015467 0.000012000
18 H : 0.000024646 0.000007458 0.000001687
19 H : -0.000014469 0.000018809 -0.000009172
20 H : 0.000007314 -0.000012341 0.000019074
21 H : -0.000007661 0.000017496 0.000025918
22 H : -0.000000593 -0.000004202 0.000003835
23 H : 0.000013706 0.000012700 0.000000817
24 H : -0.000000864 -0.000017772 -0.000007113
25 H : 0.000050946 -0.000027596 -0.000014551
26 H : 0.000027901 -0.000009729 -0.000004533
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001991157 0.0000232135 -0.0007089030
Norm of the Cartesian gradient ... 0.0002935767
RMS gradient ... 0.0000332410
MAX gradient ... 0.0001335193
-------
TIMINGS
-------
Total SCF gradient time .... 2.191 sec
Densities .... 0.001 sec ( 0.0%)
One electron gradient .... 0.109 sec ( 5.0%)
RI-J Coulomb gradient .... 0.273 sec ( 12.5%)
XC gradient .... 1.663 sec ( 75.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 33.0 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 .... -389.819615827 Eh
Current gradient norm .... 0.000293577 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999986187
Lowest eigenvalues of augmented Hessian:
-0.000000323 0.002636204 0.011227504 0.012590425 0.013543707
Length of the computed step .... 0.005256126
The final length of the internal step .... 0.005256126
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0004966572
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0014275714 RMS(Int)= 0.0004966512
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000161
Previously predicted energy change .... -0.000000727
Actually observed energy change .... -0.000000914
Ratio of predicted to observed change .... 1.258059159
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000009143 0.0000050000 YES
RMS gradient 0.0000238411 0.0001000000 YES
MAX gradient 0.0001029346 0.0003000000 YES
RMS step 0.0004966572 0.0020000000 YES
MAX step 0.0023987450 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.02
Max(Dihed) 0.14 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) 1.3440 0.000042 -0.0000 1.3440
2. B(C 2,C 1) 1.5141 0.000058 -0.0001 1.5140
3. B(C 3,C 2) 1.5164 0.000103 -0.0001 1.5163
4. B(C 4,C 3) 1.3446 0.000094 -0.0001 1.3445
5. B(C 5,C 2) 1.5402 0.000028 -0.0000 1.5401
6. B(C 6,C 5) 1.5351 0.000035 -0.0000 1.5351
7. B(C 7,C 6) 1.5436 0.000031 0.0000 1.5436
8. B(C 8,C 7) 1.5033 0.000049 -0.0000 1.5033
9. B(C 9,C 8) 1.3446 0.000047 -0.0000 1.3446
10. B(H 10,C 0) 1.1013 0.000009 -0.0000 1.1013
11. B(H 11,C 0) 1.1036 0.000013 -0.0000 1.1036
12. B(H 12,C 1) 1.1065 0.000008 0.0000 1.1065
13. B(H 13,C 2) 1.1149 -0.000010 0.0000 1.1149
14. B(H 14,C 3) 1.1052 0.000008 0.0000 1.1052
15. B(H 15,C 4) 1.1013 0.000019 -0.0000 1.1013
16. B(H 16,C 4) 1.1011 0.000013 -0.0000 1.1011
17. B(H 17,C 5) 1.1111 0.000006 -0.0000 1.1111
18. B(H 18,C 5) 1.1120 -0.000007 0.0000 1.1120
19. B(H 19,C 6) 1.1112 -0.000002 -0.0000 1.1112
20. B(H 20,C 6) 1.1110 0.000005 -0.0000 1.1110
21. B(H 21,C 7) 1.1105 -0.000001 0.0000 1.1106
22. B(H 22,C 7) 1.1136 0.000000 -0.0000 1.1136
23. B(H 23,C 8) 1.1062 0.000013 -0.0000 1.1062
24. B(H 24,C 9) 1.1037 0.000008 -0.0000 1.1037
25. B(H 25,C 9) 1.1014 0.000018 -0.0000 1.1014
26. A(H 10,C 0,H 11) 116.93 -0.000023 0.01 116.94
27. A(C 1,C 0,H 11) 121.42 0.000035 -0.01 121.41
28. A(C 1,C 0,H 10) 121.65 -0.000012 0.00 121.65
29. A(C 0,C 1,H 12) 119.44 -0.000032 0.01 119.45
30. A(C 0,C 1,C 2) 125.57 -0.000012 0.01 125.58
31. A(C 2,C 1,H 12) 114.98 0.000045 -0.01 114.97
32. A(C 1,C 2,H 13) 107.02 0.000006 -0.01 107.02
33. A(C 1,C 2,C 3) 108.80 -0.000021 0.01 108.81
34. A(C 3,C 2,C 5) 114.00 0.000001 0.00 114.00
35. A(C 5,C 2,H 13) 108.95 0.000008 -0.01 108.94
36. A(C 1,C 2,C 5) 111.32 0.000001 0.01 111.32
37. A(C 3,C 2,H 13) 106.42 0.000006 -0.00 106.42
38. A(C 2,C 3,C 4) 127.14 -0.000044 0.01 127.16
39. A(C 4,C 3,H 14) 118.76 -0.000001 0.00 118.76
40. A(C 2,C 3,H 14) 114.08 0.000045 -0.01 114.07
41. A(H 15,C 4,H 16) 116.63 -0.000035 0.01 116.65
42. A(C 3,C 4,H 16) 120.87 0.000012 -0.00 120.86
43. A(C 3,C 4,H 15) 122.50 0.000023 -0.01 122.49
44. A(H 17,C 5,H 18) 105.79 0.000017 -0.00 105.79
45. A(C 6,C 5,H 18) 108.54 -0.000000 0.00 108.54
46. A(C 2,C 5,H 18) 108.70 -0.000004 0.01 108.70
47. A(C 6,C 5,H 17) 110.03 -0.000011 0.00 110.04
48. A(C 2,C 5,C 6) 114.72 -0.000036 0.01 114.72
49. A(C 2,C 5,H 17) 108.69 0.000038 -0.01 108.67
50. A(C 5,C 6,H 20) 108.42 0.000004 -0.01 108.41
51. A(C 7,C 6,H 19) 108.12 0.000004 0.01 108.12
52. A(C 5,C 6,H 19) 109.29 -0.000019 0.01 109.30
53. A(C 5,C 6,C 7) 115.65 0.000016 -0.01 115.64
54. A(H 19,C 6,H 20) 106.39 -0.000030 0.02 106.41
55. A(C 7,C 6,H 20) 108.58 0.000021 -0.02 108.57
56. A(H 21,C 7,H 22) 105.99 -0.000013 0.01 106.00
57. A(C 8,C 7,H 22) 109.26 0.000000 0.01 109.27
58. A(C 6,C 7,H 22) 108.80 -0.000000 -0.00 108.80
59. A(C 8,C 7,H 21) 109.42 -0.000008 -0.00 109.42
60. A(C 6,C 7,H 21) 108.76 -0.000011 0.00 108.76
61. A(C 6,C 7,C 8) 114.28 0.000030 -0.01 114.27
62. A(C 9,C 8,H 23) 118.30 0.000004 0.00 118.30
63. A(C 7,C 8,H 23) 116.48 0.000023 -0.01 116.48
64. A(C 7,C 8,C 9) 125.22 -0.000027 0.00 125.22
65. A(H 24,C 9,H 25) 116.92 -0.000055 0.02 116.95
66. A(C 8,C 9,H 25) 121.75 -0.000004 -0.00 121.75
67. A(C 8,C 9,H 24) 121.32 0.000059 -0.02 121.30
68. D(C 2,C 1,C 0,H 10) 179.38 -0.000003 0.00 179.38
69. D(H 12,C 1,C 0,H 11) -179.53 0.000000 0.00 -179.52
70. D(H 12,C 1,C 0,H 10) 0.29 0.000000 -0.00 0.29
71. D(C 2,C 1,C 0,H 11) -0.44 -0.000003 0.01 -0.43
72. D(C 3,C 2,C 1,H 12) 67.24 -0.000008 0.00 67.24
73. D(C 5,C 2,C 1,C 0) 121.68 0.000010 -0.01 121.67
74. D(C 3,C 2,C 1,C 0) -111.88 -0.000004 -0.00 -111.88
75. D(H 13,C 2,C 1,C 0) 2.73 -0.000004 -0.00 2.73
76. D(C 5,C 2,C 1,H 12) -59.20 0.000006 -0.00 -59.21
77. D(H 14,C 3,C 2,C 5) -175.95 -0.000008 0.01 -175.94
78. D(H 14,C 3,C 2,C 1) 59.17 0.000007 -0.00 59.17
79. D(C 4,C 3,C 2,H 13) 125.39 0.000009 0.00 125.39
80. D(C 4,C 3,C 2,C 5) 5.27 -0.000005 0.01 5.28
81. D(C 4,C 3,C 2,C 1) -119.61 0.000009 -0.00 -119.61
82. D(H 15,C 4,C 3,C 2) -0.88 -0.000007 -0.00 -0.88
83. D(H 16,C 4,C 3,H 14) 0.72 -0.000005 0.00 0.72
84. D(H 16,C 4,C 3,C 2) 179.45 -0.000007 0.00 179.45
85. D(H 15,C 4,C 3,H 14) -179.61 -0.000005 -0.00 -179.61
86. D(H 17,C 5,C 2,H 13) -63.61 0.000007 -0.00 -63.61
87. D(H 17,C 5,C 2,C 3) 55.07 0.000021 -0.01 55.07
88. D(H 17,C 5,C 2,C 1) 178.60 -0.000006 0.01 178.61
89. D(C 6,C 5,C 2,H 13) 60.02 -0.000003 -0.00 60.01
90. D(C 6,C 5,C 2,C 3) 178.70 0.000010 -0.01 178.69
91. D(C 6,C 5,C 2,C 1) -57.77 -0.000016 0.00 -57.77
92. D(H 19,C 6,C 5,H 18) -57.92 0.000016 -0.01 -57.93
93. D(H 19,C 6,C 5,H 17) -173.24 0.000002 -0.00 -173.25
94. D(H 19,C 6,C 5,C 2) 63.85 -0.000013 0.01 63.86
95. D(C 7,C 6,C 5,H 18) 179.83 0.000014 -0.02 179.82
96. D(C 7,C 6,C 5,H 17) 64.51 0.000000 -0.02 64.49
97. D(C 7,C 6,C 5,C 2) -58.40 -0.000015 -0.00 -58.40
98. D(C 8,C 7,C 6,C 5) -55.98 -0.000014 0.03 -55.96
99. D(H 21,C 7,C 6,H 20) -56.47 0.000017 0.00 -56.47
100. D(H 21,C 7,C 6,H 19) 58.57 -0.000006 0.02 58.59
101. D(H 21,C 7,C 6,C 5) -178.56 -0.000016 0.03 -178.53
102. D(C 8,C 7,C 6,H 20) 66.11 0.000019 -0.01 66.10
103. D(C 8,C 7,C 6,H 19) -178.85 -0.000004 0.01 -178.84
104. D(H 23,C 8,C 7,H 21) -170.57 -0.000004 0.12 -170.46
105. D(H 23,C 8,C 7,C 6) 67.21 -0.000004 0.12 67.34
106. D(C 9,C 8,C 7,H 22) 125.71 -0.000023 0.14 125.85
107. D(C 9,C 8,C 7,H 21) 10.07 -0.000003 0.13 10.20
108. D(C 9,C 8,C 7,C 6) -112.14 -0.000003 0.13 -112.01
109. D(H 25,C 9,C 8,H 23) 0.12 0.000001 0.00 0.13
110. D(H 25,C 9,C 8,C 7) 179.47 -0.000000 -0.01 179.46
111. D(H 24,C 9,C 8,H 23) 179.85 -0.000000 0.00 179.85
112. D(H 24,C 9,C 8,C 7) -0.81 -0.000001 -0.01 -0.82
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.828 %)
Internal coordinates : 0.000 s ( 0.828 %)
B/P matrices and projection : 0.001 s (40.531 %)
Hessian update/contruction : 0.000 s (11.740 %)
Making the step : 0.001 s (29.534 %)
Converting the step to Cartesian: 0.000 s ( 3.542 %)
Storing new data : 0.000 s ( 1.057 %)
Checking convergence : 0.000 s ( 1.285 %)
Final printing : 0.000 s (10.654 %)
Total time : 0.004 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 10 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.155003 2.068591 -0.281367
C -2.012333 0.911034 0.386484
C -1.177386 -0.268817 -0.064114
C -2.103017 -1.418550 -0.411195
C -2.133723 -2.636506 0.157432
C -0.101109 -0.624046 0.978718
C 0.865128 0.519193 1.319153
C 1.660710 1.098040 0.129692
C 2.460931 0.079158 -0.632783
C 3.803567 0.014834 -0.666671
H -2.788804 2.883156 0.102854
H -1.643322 2.244539 -1.243186
H -2.546794 0.766291 1.344438
H -0.676146 0.030024 -1.014058
H -2.830249 -1.186226 -1.210349
H -1.442404 -2.931075 0.962482
H -2.860147 -3.395516 -0.172009
H 0.467088 -1.507621 0.616702
H -0.605325 -0.951193 1.914297
H 0.299118 1.349646 1.793236
H 1.585359 0.154360 2.082421
H 2.338352 1.893149 0.506431
H 0.951483 1.602837 -0.564694
H 1.885208 -0.677758 -1.197886
H 4.426540 0.746034 -0.123234
H 4.332283 -0.763579 -1.239001
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.072366 3.909071 -0.531706
1 C 6.0000 0 12.011 -3.802758 1.721605 0.730349
2 C 6.0000 0 12.011 -2.224938 -0.507990 -0.121159
3 C 6.0000 0 12.011 -3.974127 -2.680672 -0.777046
4 C 6.0000 0 12.011 -4.032153 -4.982274 0.297504
5 C 6.0000 0 12.011 -0.191068 -1.179277 1.849509
6 C 6.0000 0 12.011 1.634854 0.981133 2.492838
7 C 6.0000 0 12.011 3.138287 2.074995 0.245082
8 C 6.0000 0 12.011 4.650485 0.149586 -1.195787
9 C 6.0000 0 12.011 7.187700 0.028032 -1.259826
10 H 1.0000 0 1.008 -5.270076 5.448375 0.194365
11 H 1.0000 0 1.008 -3.105428 4.241564 -2.349282
12 H 1.0000 0 1.008 -4.812744 1.448081 2.540620
13 H 1.0000 0 1.008 -1.277731 0.056737 -1.916291
14 H 1.0000 0 1.008 -5.348395 -2.241642 -2.287228
15 H 1.0000 0 1.008 -2.725749 -5.538929 1.818828
16 H 1.0000 0 1.008 -5.404895 -6.416595 -0.325050
17 H 1.0000 0 1.008 0.882668 -2.848990 1.165397
18 H 1.0000 0 1.008 -1.143899 -1.797494 3.617498
19 H 1.0000 0 1.008 0.565251 2.550462 3.388724
20 H 1.0000 0 1.008 2.995894 0.291698 3.935205
21 H 1.0000 0 1.008 4.418844 3.577534 0.957015
22 H 1.0000 0 1.008 1.798043 3.028922 -1.067118
23 H 1.0000 0 1.008 3.562528 -1.280777 -2.263676
24 H 1.0000 0 1.008 8.364949 1.409799 -0.232879
25 H 1.0000 0 1.008 8.186828 -1.442956 -2.341373
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343993417585 0.00000000 0.00000000
C 2 1 0 1.514008729659 125.57994097 0.00000000
C 3 2 1 1.516293254758 108.80623316 248.11617773
C 4 3 2 1.344505445042 127.15809666 240.38992056
C 3 2 1 1.540149558906 111.32174658 121.66604099
C 6 3 2 1.535091254713 114.72379627 302.23396599
C 7 6 3 1.543642512128 115.64460505 301.60055622
C 8 7 6 1.503277401212 114.26938766 304.04357724
C 9 8 7 1.344603399830 125.22195286 247.99311831
H 1 2 3 1.101292054013 121.65278588 179.38169355
H 1 2 3 1.103572675148 121.41181849 359.56603703
H 2 1 3 1.106470076418 119.44640646 180.90965965
H 3 2 1 1.114872082615 107.01640669 2.73026248
H 4 3 2 1.105209154113 114.06699685 59.17068693
H 5 4 3 1.101271721179 122.48886860 359.11871356
H 5 4 3 1.101054002690 120.86321953 179.45395289
H 6 3 2 1.111128626754 108.67243228 178.61015826
H 6 3 2 1.112010944505 108.70302408 63.92870091
H 7 6 3 1.111203520709 109.30394449 63.85788816
H 7 6 3 1.111042221727 108.41094651 179.45748454
H 8 7 6 1.110553185133 108.75733112 181.47433289
H 8 7 6 1.113550515988 108.79811613 66.44605242
H 9 8 7 1.106217841283 116.47593082 67.33640900
H 10 9 8 1.103663478442 121.30071565 359.17871121
H 10 9 8 1.101375854921 121.75280763 179.45844743
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539779485028 0.00000000 0.00000000
C 2 1 0 2.861061863421 125.57994097 0.00000000
C 3 2 1 2.865378990205 108.80623316 248.11617773
C 4 3 2 2.540747076695 127.15809666 240.38992056
C 3 2 1 2.910460871613 111.32174658 121.66604099
C 6 3 2 2.900902061986 114.72379627 302.23396599
C 7 6 3 2.917061596600 115.64460505 301.60055622
C 8 7 6 2.840782591604 114.26938766 304.04357724
C 9 8 7 2.540932184417 125.22195286 247.99311831
H 1 2 3 2.081140375549 121.65278588 179.38169355
H 1 2 3 2.085450124908 121.41181849 359.56603703
H 2 1 3 2.090925419809 119.44640646 180.90965965
H 3 2 1 2.106802910497 107.01640669 2.73026248
H 4 3 2 2.088542621976 114.06699685 59.17068693
H 5 4 3 2.081101952061 122.48886860 359.11871356
H 5 4 3 2.080690523741 120.86321953 179.45395289
H 6 3 2 2.099728804126 108.67243228 178.61015826
H 6 3 2 2.101396143038 108.70302408 63.92870091
H 7 6 3 2.099870333189 109.30394449 63.85788816
H 7 6 3 2.099565522287 108.41094651 179.45748454
H 8 7 6 2.098641377056 108.75733112 181.47433289
H 8 7 6 2.104305511505 108.79811613 66.44605242
H 9 8 7 2.090448764482 116.47593082 67.33640900
H 10 9 8 2.085621718267 121.30071565 359.17871121
H 10 9 8 2.081298736315 121.75280763 179.45844743
---------------------
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 ... 5277
Total number of primitive shell pairs ... 20278
Primitive shell pairs kept ... 12930
la=0 lb=0: 1789 shell pairs
la=1 lb=0: 2005 shell pairs
la=1 lb=1: 586 shell pairs
la=2 lb=0: 544 shell pairs
la=2 lb=1: 306 shell pairs
la=2 lb=2: 47 shell pairs
Checking whether 4 symmetric matrices of dimension 220 fit in memory
:Max Core in MB = 4096.00
MB in use = 10.33
MB left = 4085.67
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= 503.144761897961 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.009e-03
Time for diagonalization ... 0.014 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.020 sec
Total time needed ... 0.060 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 ... 111138
Total number of batches ... 1748
Average number of points per batch ... 63
Average number of grid points per atom ... 4275
Grids setup in 0.8 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 1.1 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 .... 503.1447618980 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 ( 0.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.9 sec
Maximum memory used throughout the entire GUESS-calculation: 13.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -389.7951477942719407 0.00e+00 4.96e-05 6.03e-04 8.85e-05 1.3
*** Restarting incremental Fock matrix formation ***
2 -389.7951502362045062 -2.44e-06 2.77e-05 2.44e-04 8.72e-05 0.7
3 -389.7951505083037205 -2.72e-07 4.23e-06 4.51e-05 6.67e-06 0.8
4 -389.7951505096074811 -1.30e-09 2.26e-06 2.84e-05 1.54e-05 0.4
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.79515051146149 Eh -10606.86529 eV
Components:
Nuclear Repulsion : 503.14476189796090 Eh 13691.26502 eV
Electronic Energy : -892.93991240942239 Eh -24298.13031 eV
One Electron Energy: -1521.57510502084597 Eh -41404.16355 eV
Two Electron Energy: 628.63519261142358 Eh 17106.03324 eV
Virial components:
Potential Energy : -774.71937699569889 Eh -21081.18599 eV
Kinetic Energy : 384.92422648423747 Eh 10474.32071 eV
Virial Ratio : 2.01265424125603
DFT components:
N(Alpha) : 37.999958826517 electrons
N(Beta) : 37.999958826517 electrons
N(Total) : 75.999917653034 electrons
E(X) : -56.958751344527 Eh
E(C) : -2.470604801048 Eh
E(XC) : -59.429356145575 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3038e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.8377e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.2606e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.6928e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5430e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3496e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.911536 -269.7066
1 2.0000 -9.906114 -269.5591
2 2.0000 -9.903370 -269.4844
3 2.0000 -9.898995 -269.3654
4 2.0000 -9.898099 -269.3410
5 2.0000 -9.897924 -269.3362
6 2.0000 -9.897193 -269.3163
7 2.0000 -9.896551 -269.2989
8 2.0000 -9.893468 -269.2150
9 2.0000 -9.890461 -269.1331
10 2.0000 -0.750174 -20.4133
11 2.0000 -0.714696 -19.4479
12 2.0000 -0.674474 -18.3534
13 2.0000 -0.667606 -18.1665
14 2.0000 -0.620272 -16.8785
15 2.0000 -0.582499 -15.8506
16 2.0000 -0.529039 -14.3959
17 2.0000 -0.505445 -13.7539
18 2.0000 -0.483490 -13.1564
19 2.0000 -0.469244 -12.7688
20 2.0000 -0.426116 -11.5952
21 2.0000 -0.417747 -11.3675
22 2.0000 -0.410772 -11.1777
23 2.0000 -0.391657 -10.6575
24 2.0000 -0.383635 -10.4392
25 2.0000 -0.378928 -10.3112
26 2.0000 -0.364274 -9.9124
27 2.0000 -0.341710 -9.2984
28 2.0000 -0.328781 -8.9466
29 2.0000 -0.324067 -8.8183
30 2.0000 -0.307141 -8.3577
31 2.0000 -0.300418 -8.1748
32 2.0000 -0.290296 -7.8993
33 2.0000 -0.281085 -7.6487
34 2.0000 -0.274856 -7.4792
35 2.0000 -0.238822 -6.4987
36 2.0000 -0.226774 -6.1708
37 2.0000 -0.221860 -6.0371
38 0.0000 -0.040937 -1.1140
39 0.0000 -0.022048 -0.6000
40 0.0000 -0.004096 -0.1115
41 0.0000 0.039266 1.0685
42 0.0000 0.047331 1.2879
43 0.0000 0.055428 1.5083
44 0.0000 0.063674 1.7327
45 0.0000 0.071501 1.9456
46 0.0000 0.080778 2.1981
47 0.0000 0.085328 2.3219
48 0.0000 0.098589 2.6828
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.053152
1 C : -0.051229
2 C : -0.018921
3 C : -0.044696
4 C : -0.051121
5 C : -0.027604
6 C : 0.016244
7 C : 0.023817
8 C : -0.094167
9 C : -0.055459
10 H : 0.034384
11 H : 0.029833
12 H : 0.013160
13 H : 0.014718
14 H : 0.011327
15 H : 0.028637
16 H : 0.029928
17 H : 0.027555
18 H : 0.022480
19 H : 0.019399
20 H : 0.016228
21 H : 0.010172
22 H : 0.027003
23 H : 0.018048
24 H : 0.022973
25 H : 0.030444
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.128930 s : 3.128930
pz : 0.951356 p : 2.901412
px : 0.978148
py : 0.971907
dz2 : 0.005182 d : 0.022810
dxz : 0.003012
dyz : 0.005687
dx2y2 : 0.003490
dxy : 0.005439
1 C s : 3.186518 s : 3.186518
pz : 0.943067 p : 2.832425
px : 0.951571
py : 0.937786
dz2 : 0.006522 d : 0.032286
dxz : 0.004872
dyz : 0.007013
dx2y2 : 0.006431
dxy : 0.007446
2 C s : 3.028513 s : 3.028513
pz : 1.008317 p : 2.949470
px : 0.972879
py : 0.968274
dz2 : 0.007676 d : 0.040937
dxz : 0.008548
dyz : 0.006962
dx2y2 : 0.007213
dxy : 0.010537
3 C s : 3.169320 s : 3.169320
pz : 0.941461 p : 2.843313
px : 0.955964
py : 0.945888
dz2 : 0.004303 d : 0.032064
dxz : 0.004907
dyz : 0.007024
dx2y2 : 0.007271
dxy : 0.008558
4 C s : 3.129194 s : 3.129194
pz : 0.970479 p : 2.899218
px : 0.950747
py : 0.977992
dz2 : 0.003345 d : 0.022709
dxz : 0.002945
dyz : 0.005495
dx2y2 : 0.004126
dxy : 0.006799
5 C s : 3.033316 s : 3.033316
pz : 0.980884 p : 2.962197
px : 0.963945
py : 1.017368
dz2 : 0.005722 d : 0.032092
dxz : 0.008060
dyz : 0.005198
dx2y2 : 0.005194
dxy : 0.007917
6 C s : 2.996264 s : 2.996264
pz : 1.002416 p : 2.954855
px : 0.974808
py : 0.977631
dz2 : 0.004545 d : 0.032637
dxz : 0.008400
dyz : 0.006892
dx2y2 : 0.004290
dxy : 0.008509
7 C s : 3.001237 s : 3.001237
pz : 0.971652 p : 2.942276
px : 0.977902
py : 0.992722
dz2 : 0.005084 d : 0.032670
dxz : 0.008635
dyz : 0.007431
dx2y2 : 0.003236
dxy : 0.008285
8 C s : 3.173798 s : 3.173798
pz : 0.959813 p : 2.887939
px : 0.963550
py : 0.964576
dz2 : 0.002820 d : 0.032430
dxz : 0.008545
dyz : 0.003450
dx2y2 : 0.006971
dxy : 0.010644
9 C s : 3.125948 s : 3.125948
pz : 0.980674 p : 2.906667
px : 0.976727
py : 0.949265
dz2 : 0.001185 d : 0.022844
dxz : 0.006685
dyz : 0.001644
dx2y2 : 0.004845
dxy : 0.008486
10 H s : 0.942578 s : 0.942578
pz : 0.005627 p : 0.023038
px : 0.007916
py : 0.009494
11 H s : 0.947090 s : 0.947090
pz : 0.011588 p : 0.023077
px : 0.006857
py : 0.004631
12 H s : 0.964758 s : 0.964758
pz : 0.011451 p : 0.022083
px : 0.006745
py : 0.003887
13 H s : 0.963898 s : 0.963898
pz : 0.010374 p : 0.021383
px : 0.006014
py : 0.004995
14 H s : 0.966658 s : 0.966658
pz : 0.009359 p : 0.022015
px : 0.008500
py : 0.004157
15 H s : 0.947971 s : 0.947971
pz : 0.009731 p : 0.023391
px : 0.008563
py : 0.005098
16 H s : 0.946980 s : 0.946980
pz : 0.005516 p : 0.023092
px : 0.008780
py : 0.008796
17 H s : 0.950633 s : 0.950633
pz : 0.005576 p : 0.021811
px : 0.006629
py : 0.009607
18 H s : 0.955810 s : 0.955810
pz : 0.010342 p : 0.021710
px : 0.005973
py : 0.005394
19 H s : 0.958705 s : 0.958705
pz : 0.005993 p : 0.021896
px : 0.006858
py : 0.009045
20 H s : 0.962276 s : 0.962276
pz : 0.008129 p : 0.021496
px : 0.007948
py : 0.005419
21 H s : 0.968069 s : 0.968069
pz : 0.005332 p : 0.021760
px : 0.007711
py : 0.008716
22 H s : 0.950586 s : 0.950586
pz : 0.007552 p : 0.022411
px : 0.008313
py : 0.006545
23 H s : 0.959742 s : 0.959742
pz : 0.006982 p : 0.022210
px : 0.006499
py : 0.008729
24 H s : 0.954074 s : 0.954074
pz : 0.007051 p : 0.022953
px : 0.007206
py : 0.008696
25 H s : 0.946571 s : 0.946571
pz : 0.007357 p : 0.022985
px : 0.006339
py : 0.009290
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.072577
1 C : -0.016040
2 C : -0.047605
3 C : -0.021205
4 C : -0.074421
5 C : -0.038592
6 C : -0.038397
7 C : -0.049300
8 C : -0.034791
9 C : -0.073481
10 H : 0.029718
11 H : 0.024584
12 H : 0.030204
13 H : 0.037934
14 H : 0.030403
15 H : 0.024951
16 H : 0.030006
17 H : 0.028005
18 H : 0.029067
19 H : 0.028094
20 H : 0.029128
21 H : 0.032976
22 H : 0.033300
23 H : 0.027003
24 H : 0.023871
25 H : 0.027164
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.898963 s : 2.898963
pz : 1.039238 p : 3.109025
px : 1.013966
py : 1.055821
dz2 : 0.014478 d : 0.064589
dxz : 0.008008
dyz : 0.017373
dx2y2 : 0.010303
dxy : 0.014427
1 C s : 2.892410 s : 2.892410
pz : 1.028050 p : 3.038752
px : 0.970366
py : 1.040336
dz2 : 0.017490 d : 0.084879
dxz : 0.011384
dyz : 0.020454
dx2y2 : 0.016691
dxy : 0.018860
2 C s : 2.843174 s : 2.843174
pz : 1.046337 p : 3.101021
px : 1.028737
py : 1.025947
dz2 : 0.018001 d : 0.103409
dxz : 0.024657
dyz : 0.016401
dx2y2 : 0.015255
dxy : 0.029094
3 C s : 2.889047 s : 2.889047
pz : 1.004740 p : 3.047247
px : 0.993071
py : 1.049435
dz2 : 0.011141 d : 0.084912
dxz : 0.012091
dyz : 0.018870
dx2y2 : 0.020080
dxy : 0.022729
4 C s : 2.895508 s : 2.895508
pz : 1.029947 p : 3.114612
px : 1.022910
py : 1.061755
dz2 : 0.008912 d : 0.064301
dxz : 0.008104
dyz : 0.015953
dx2y2 : 0.012787
dxy : 0.018545
5 C s : 2.848524 s : 2.848524
pz : 1.042202 p : 3.106278
px : 1.021416
py : 1.042659
dz2 : 0.014305 d : 0.083791
dxz : 0.022569
dyz : 0.012859
dx2y2 : 0.011157
dxy : 0.022900
6 C s : 2.849560 s : 2.849560
pz : 1.030539 p : 3.104866
px : 1.032811
py : 1.041515
dz2 : 0.010809 d : 0.083971
dxz : 0.023290
dyz : 0.017375
dx2y2 : 0.008806
dxy : 0.023691
7 C s : 2.844747 s : 2.844747
pz : 1.038538 p : 3.119220
px : 1.039159
py : 1.041523
dz2 : 0.011184 d : 0.085334
dxz : 0.023791
dyz : 0.020405
dx2y2 : 0.006205
dxy : 0.023748
8 C s : 2.887698 s : 2.887698
pz : 0.974157 p : 3.062148
px : 1.084888
py : 1.003103
dz2 : 0.006889 d : 0.084945
dxz : 0.021153
dyz : 0.008455
dx2y2 : 0.020660
dxy : 0.027787
9 C s : 2.898947 s : 2.898947
pz : 1.014415 p : 3.109960
px : 1.070324
py : 1.025220
dz2 : 0.003804 d : 0.064574
dxz : 0.016897
dyz : 0.004888
dx2y2 : 0.015655
dxy : 0.023331
10 H s : 0.903396 s : 0.903396
pz : 0.015879 p : 0.066886
px : 0.023644
py : 0.027363
11 H s : 0.908537 s : 0.908537
pz : 0.035167 p : 0.066879
px : 0.020163
py : 0.011549
12 H s : 0.903753 s : 0.903753
pz : 0.034432 p : 0.066043
px : 0.020292
py : 0.011320
13 H s : 0.896718 s : 0.896718
pz : 0.032625 p : 0.065347
px : 0.018194
py : 0.014528
14 H s : 0.903635 s : 0.903635
pz : 0.027818 p : 0.065962
px : 0.026214
py : 0.011929
15 H s : 0.906620 s : 0.906620
pz : 0.029553 p : 0.068429
px : 0.025717
py : 0.013159
16 H s : 0.903010 s : 0.903010
pz : 0.015790 p : 0.066984
px : 0.026277
py : 0.024916
17 H s : 0.905889 s : 0.905889
pz : 0.015565 p : 0.066106
px : 0.020023
py : 0.030518
18 H s : 0.905700 s : 0.905700
pz : 0.031849 p : 0.065233
px : 0.017990
py : 0.015394
19 H s : 0.906359 s : 0.906359
pz : 0.017349 p : 0.065546
px : 0.020193
py : 0.028005
20 H s : 0.906397 s : 0.906397
pz : 0.025228 p : 0.064475
px : 0.023591
py : 0.015655
21 H s : 0.903319 s : 0.903319
pz : 0.015491 p : 0.063705
px : 0.021950
py : 0.026264
22 H s : 0.901374 s : 0.901374
pz : 0.023116 p : 0.065327
px : 0.024019
py : 0.018191
23 H s : 0.906872 s : 0.906872
pz : 0.020974 p : 0.066125
px : 0.018433
py : 0.026717
24 H s : 0.909631 s : 0.909631
pz : 0.021092 p : 0.066498
px : 0.019285
py : 0.026122
25 H s : 0.906058 s : 0.906058
pz : 0.021922 p : 0.066778
px : 0.016840
py : 0.028017
*****************************
* 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 6.0532 6.0000 -0.0532 3.9343 3.9343 -0.0000
1 C 6.0512 6.0000 -0.0512 4.0374 4.0374 0.0000
2 C 6.0189 6.0000 -0.0189 3.9582 3.9582 0.0000
3 C 6.0447 6.0000 -0.0447 4.0387 4.0387 -0.0000
4 C 6.0511 6.0000 -0.0511 3.9549 3.9549 0.0000
5 C 6.0276 6.0000 -0.0276 4.0802 4.0802 -0.0000
6 C 5.9838 6.0000 0.0162 4.0580 4.0580 0.0000
7 C 5.9762 6.0000 0.0238 4.0075 4.0075 0.0000
8 C 6.0942 6.0000 -0.0942 4.1055 4.1055 0.0000
9 C 6.0555 6.0000 -0.0555 3.9387 3.9387 0.0000
10 H 0.9656 1.0000 0.0344 0.9746 0.9746 -0.0000
11 H 0.9702 1.0000 0.0298 0.9859 0.9859 -0.0000
12 H 0.9868 1.0000 0.0132 0.9875 0.9875 0.0000
13 H 0.9853 1.0000 0.0147 0.9882 0.9882 -0.0000
14 H 0.9887 1.0000 0.0113 0.9831 0.9831 -0.0000
15 H 0.9714 1.0000 0.0286 0.9893 0.9893 -0.0000
16 H 0.9701 1.0000 0.0299 0.9729 0.9729 -0.0000
17 H 0.9724 1.0000 0.0276 0.9905 0.9905 -0.0000
18 H 0.9775 1.0000 0.0225 0.9820 0.9820 0.0000
19 H 0.9806 1.0000 0.0194 0.9925 0.9925 0.0000
20 H 0.9838 1.0000 0.0162 0.9798 0.9798 0.0000
21 H 0.9898 1.0000 0.0102 0.9882 0.9882 0.0000
22 H 0.9730 1.0000 0.0270 0.9889 0.9889 0.0000
23 H 0.9820 1.0000 0.0180 0.9834 0.9834 0.0000
24 H 0.9770 1.0000 0.0230 0.9852 0.9852 0.0000
25 H 0.9696 1.0000 0.0304 0.9741 0.9741 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.9823 B( 0-C , 10-H ) : 0.9422 B( 0-C , 11-H ) : 0.9420
B( 1-C , 2-C ) : 1.0028 B( 1-C , 12-H ) : 0.9505 B( 2-C , 3-C ) : 0.9984
B( 2-C , 5-C ) : 1.0622 B( 2-C , 13-H ) : 0.8788 B( 3-C , 4-C ) : 2.0043
B( 3-C , 14-H ) : 0.9502 B( 4-C , 15-H ) : 0.9316 B( 4-C , 16-H ) : 0.9388
B( 5-C , 6-C ) : 1.1003 B( 5-C , 17-H ) : 0.9168 B( 5-C , 18-H ) : 0.9154
B( 6-C , 7-C ) : 1.0813 B( 6-C , 19-H ) : 0.9153 B( 6-C , 20-H ) : 0.9277
B( 7-C , 8-C ) : 1.0699 B( 7-C , 21-H ) : 0.9236 B( 7-C , 22-H ) : 0.9088
B( 8-C , 9-C ) : 2.0056 B( 8-C , 23-H ) : 0.9467 B( 9-C , 24-H ) : 0.9434
B( 9-C , 25-H ) : 0.9444
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 4 sec
Total time .... 4.714 sec
Sum of individual times .... 4.093 sec ( 86.8%)
SCF preparation .... 0.637 sec ( 13.5%)
Fock matrix formation .... 1.925 sec ( 40.8%)
Startup .... 0.076 sec ( 3.9% of F)
Split-RI-J .... 0.694 sec ( 36.0% of F)
XC integration .... 1.380 sec ( 71.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.223 sec ( 16.2% of XC)
Density eval. .... 0.167 sec ( 12.1% of XC)
XC-Functional eval. .... 0.026 sec ( 1.9% of XC)
XC-Potential eval. .... 0.215 sec ( 15.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.298 sec ( 6.3%)
Total Energy calculation .... 0.278 sec ( 5.9%)
Population analysis .... 0.244 sec ( 5.2%)
Orbital Transformation .... 0.025 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.201 sec ( 4.3%)
SOSCF solution .... 0.484 sec ( 10.3%)
Finished LeanSCF after 4.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.024465522
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.819616033257
------------------------- --------------------
*** 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 ... -0.136173 -0.039234 0.188270
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 : -389.7951505114614861 Eh
Basis : AO
X Y Z
Electronic contribution: -2.006713175 -0.488208068 -0.830935805
Nuclear contribution : 1.918754375 0.552825263 0.904769181
-----------------------------------------
Total Dipole Moment : -0.087958801 0.064617195 0.073833375
-----------------------------------------
Magnitude (a.u.) : 0.131770633
Magnitude (Debye) : 0.334934333
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.057249 0.024550 0.019888
Rotational constants in MHz : 1716.290005 735.994585 596.213109
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.078420 0.082618 0.066243
x,y,z [Debye]: 0.199328 0.209998 0.168376
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 11.7 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 ... 106.763 sec (= 1.779 min)
Startup calculation ... 15.276 sec (= 0.255 min) 14.3 %
SCF iterations ... 65.745 sec (= 1.096 min) 61.6 %
Property calculations ... 0.733 sec (= 0.012 min) 0.7 %
SCF Gradient evaluation ... 24.960 sec (= 0.416 min) 23.4 %
Geometry relaxation ... 0.048 sec (= 0.001 min) 0.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 54 seconds 296 msec
Reference in New Issue View Git Blame Copy Permalink