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*****************
* O R C A *
*****************
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,#####'' ,,,,##########,,,, '''####''' '####
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,#'' '''#######################'''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 13:00:35 2026
* Host name: algochem-pc1
* Process ID: 38831
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,8}
***********************************
***************************************
The coordinates will be read from file: orca.xyz
***************************************
Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)
Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !PBE D4 DEF2-SVP OPT
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> * xyzfile 0 1 orca.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... (2022) Redundant Internals
Initial Hessian InHess .... Almloef's Model
Max. no of cycles MaxIter .... 72
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in redundant internal coordinates (2022)
Making redundant internal coordinates ... (2022 redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
The number of degrees of freedom .... 116
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.3082 0.843815
2. B(C 2,C 1) 1.4485 0.503906
3. B(C 3,C 2) 1.5432 0.355867
4. B(C 4,C 3) 1.4653 0.473777
5. B(C 5,C 4) 1.3093 0.840404
6. B(C 6,C 5) 1.4710 0.464070
7. B(C 7,C 2) 1.4591 0.484693
8. B(C 7,C 6) 1.5521 0.344461
9. B(C 8,C 7) 1.4802 0.448588
10. B(C 9,C 8) 1.3517 0.719212
11. B(H 10,C 0) 1.1203 0.322109
12. B(H 11,C 0) 1.0762 0.378850
13. B(H 12,C 1) 1.1298 0.311075
14. B(H 13,C 2) 1.1492 0.289669
15. B(H 14,C 3) 1.1126 0.331433
16. B(H 15,C 3) 1.1070 0.338306
17. B(H 16,C 4) 1.1005 0.346495
18. B(H 17,C 5) 1.1045 0.341432
19. B(H 18,C 6) 1.0874 0.363520
20. B(H 19,C 6) 1.1030 0.343254
21. B(H 20,C 7) 1.1431 0.296272
22. B(H 21,C 8) 1.0880 0.362810
23. B(H 22,C 9) 1.0859 0.365578
24. B(H 23,C 9) 1.0756 0.379620
25. A(C 1,C 0,H 11) 127.5276 0.375246
26. A(H 10,C 0,H 11) 112.3031 0.288084
27. A(C 1,C 0,H 10) 120.1689 0.364925
28. A(C 0,C 1,H 12) 113.7647 0.362757
29. A(C 2,C 1,H 12) 114.3196 0.332606
30. A(C 0,C 1,C 2) 131.9157 0.442036
31. A(C 3,C 2,H 13) 103.9535 0.310559
32. A(C 1,C 2,C 3) 106.9842 0.379370
33. A(C 1,C 2,H 13) 106.1286 0.328707
34. A(C 7,C 2,H 13) 107.7991 0.326607
35. A(C 3,C 2,C 7) 107.6797 0.376826
36. A(C 1,C 2,C 7) 122.7973 0.400402
37. A(C 2,C 3,C 4) 108.9009 0.375346
38. A(C 2,C 3,H 15) 106.6307 0.318481
39. A(C 4,C 3,H 15) 111.1928 0.333837
40. A(C 4,C 3,H 14) 113.1667 0.332702
41. A(C 2,C 3,H 14) 108.0789 0.317417
42. A(H 14,C 3,H 15) 108.6196 0.284306
43. A(C 5,C 4,H 16) 116.3162 0.369264
44. A(C 3,C 4,H 16) 116.8716 0.335166
45. A(C 3,C 4,C 5) 126.8123 0.436825
46. A(C 4,C 5,H 17) 120.7074 0.368331
47. A(C 4,C 5,C 6) 120.5495 0.435199
48. A(C 6,C 5,H 17) 118.7431 0.333200
49. A(C 7,C 6,H 18) 108.0681 0.320532
50. A(C 5,C 6,H 18) 110.2094 0.336690
51. A(H 18,C 6,H 19) 115.5999 0.289090
52. A(C 5,C 6,C 7) 106.9572 0.371914
53. A(C 7,C 6,H 19) 104.1644 0.317545
54. A(C 5,C 6,H 19) 111.2737 0.333495
55. A(C 6,C 7,C 8) 109.0592 0.369749
56. A(C 2,C 7,C 8) 118.9279 0.392313
57. A(C 2,C 7,C 6) 105.2774 0.374712
58. A(C 8,C 7,H 20) 107.5688 0.323674
59. A(C 6,C 7,H 20) 101.3821 0.310056
60. A(C 2,C 7,H 20) 113.1148 0.327822
61. A(C 7,C 8,C 9) 122.5509 0.420652
62. A(C 9,C 8,H 21) 120.5951 0.362389
63. A(C 7,C 8,H 21) 116.8540 0.334686
64. A(H 22,C 9,H 23) 125.1383 0.293965
65. A(C 8,C 9,H 23) 118.0153 0.365207
66. A(C 8,C 9,H 22) 116.8464 0.362860
67. D(C 2,C 1,C 0,H 10) 179.9733 0.052069
68. D(C 2,C 1,C 0,H 11) -0.3001 0.052069
69. D(H 12,C 1,C 0,H 11) 179.7035 0.052069
70. D(H 12,C 1,C 0,H 10) -0.0230 0.052069
71. D(C 3,C 2,C 1,H 12) -55.6206 0.018750
72. D(C 3,C 2,C 1,C 0) 124.3831 0.018750
73. D(H 13,C 2,C 1,C 0) -125.0816 0.018750
74. D(C 7,C 2,C 1,H 12) 179.3093 0.018750
75. D(C 7,C 2,C 1,C 0) -0.6870 0.018750
76. D(H 14,C 3,C 2,C 7) -168.3779 0.010177
77. D(H 14,C 3,C 2,C 1) 57.8492 0.010177
78. D(C 4,C 3,C 2,H 13) 69.1254 0.010177
79. D(C 4,C 3,C 2,C 7) -45.0660 0.010177
80. D(H 14,C 3,C 2,H 13) -54.1864 0.010177
81. D(C 4,C 3,C 2,C 1) -178.8389 0.010177
82. D(H 16,C 4,C 3,H 14) -51.7485 0.016549
83. D(H 16,C 4,C 3,C 2) -171.9668 0.016549
84. D(C 5,C 4,C 3,H 15) -109.1732 0.016549
85. D(C 5,C 4,C 3,H 14) 128.2526 0.016549
86. D(C 5,C 4,C 3,C 2) 8.0342 0.016549
87. D(H 17,C 5,C 4,H 16) -0.0040 0.051601
88. D(C 6,C 5,C 4,H 16) 179.9955 0.051601
89. D(H 17,C 5,C 4,C 3) 179.9949 0.051601
90. D(C 6,C 5,C 4,C 3) -0.0056 0.051601
91. D(H 19,C 6,C 5,C 4) -86.4334 0.015877
92. D(H 18,C 6,C 5,H 17) -36.0341 0.015877
93. D(H 18,C 6,C 5,C 4) 143.9664 0.015877
94. D(C 7,C 6,C 5,H 17) -153.2766 0.015877
95. D(C 7,C 6,C 5,C 4) 26.7239 0.015877
96. D(C 6,C 7,C 2,C 3) 73.6266 0.018578
97. D(C 6,C 7,C 2,C 1) -161.6142 0.018578
98. D(C 8,C 7,C 6,H 19) -73.7924 0.010000
99. D(C 8,C 7,C 6,H 18) 49.6488 0.010000
100. D(C 2,C 7,C 6,H 19) 54.8808 0.010000
101. D(C 2,C 7,C 6,H 18) 178.3220 0.010000
102. D(C 2,C 7,C 6,C 5) -63.0343 0.010000
103. D(C 8,C 7,C 2,H 13) 84.5541 0.018578
104. D(C 8,C 7,C 6,C 5) 168.2925 0.010000
105. D(C 8,C 7,C 2,C 3) -163.8447 0.018578
106. D(C 8,C 7,C 2,C 1) -39.0855 0.018578
107. D(C 6,C 7,C 2,H 13) -37.9746 0.018578
108. D(H 21,C 8,C 7,C 6) 63.5560 0.014841
109. D(H 21,C 8,C 7,C 2) -57.0713 0.014841
110. D(C 9,C 8,C 7,H 20) -7.2716 0.014841
111. D(C 9,C 8,C 7,C 6) -116.4433 0.014841
112. D(C 9,C 8,C 7,C 2) 122.9293 0.014841
113. D(H 23,C 9,C 8,H 21) 0.0025 0.036603
114. D(H 23,C 9,C 8,C 7) -179.9981 0.036603
115. D(H 22,C 9,C 8,H 21) -179.9988 0.036603
116. D(H 22,C 9,C 8,C 7) 0.0005 0.036603
-----------------------------------------------------------------
Number of atoms .... 24
Number of degrees of freedom .... 116
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.567953 0.878273 0.230609
C 1.884471 -0.208013 0.484023
C 0.490523 -0.544200 0.278738
C 0.457800 -1.831569 -0.571635
C -0.938190 -2.195251 -0.828739
C -1.999419 -1.482242 -0.546460
C -1.866473 -0.166129 0.096871
C -0.471705 0.390552 -0.295177
C -0.396912 1.818964 0.085617
C -0.249316 2.807472 -0.824404
H 3.660310 0.926004 0.474865
H 2.208022 1.791090 -0.211415
H 2.498807 -1.034383 0.949036
H 0.088509 -0.877929 1.302346
H 1.022203 -2.620094 -0.026185
H 0.991728 -1.602507 -1.513913
H -1.118177 -3.168769 -1.309292
H -3.010516 -1.856495 -0.786287
H -2.621675 0.516713 -0.285089
H -1.820638 -0.260212 1.194937
H -0.521075 0.339731 -1.436088
H -0.466522 2.049006 1.146697
H -0.186327 2.509167 -1.866615
H -0.203380 3.820822 -0.466645
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.852728 1.659695 0.435788
1 C 6.0000 0 12.011 3.561134 -0.393088 0.914671
2 C 6.0000 0 12.011 0.926954 -1.028389 0.526738
3 C 6.0000 0 12.011 0.865117 -3.461164 -1.080234
4 C 6.0000 0 12.011 -1.772922 -4.148423 -1.566090
5 C 6.0000 0 12.011 -3.778354 -2.801031 -1.032660
6 C 6.0000 0 12.011 -3.527123 -0.313938 0.183060
7 C 6.0000 0 12.011 -0.891393 0.738036 -0.557804
8 C 6.0000 0 12.011 -0.750055 3.437344 0.161793
9 C 6.0000 0 12.011 -0.471139 5.305353 -1.557898
10 H 1.0000 0 1.008 6.916983 1.749894 0.897365
11 H 1.0000 0 1.008 4.172557 3.384670 -0.399516
12 H 1.0000 0 1.008 4.722061 -1.954701 1.793418
13 H 1.0000 0 1.008 0.167258 -1.659045 2.461077
14 H 1.0000 0 1.008 1.931684 -4.951260 -0.049482
15 H 1.0000 0 1.008 1.874094 -3.028299 -2.860881
16 H 1.0000 0 1.008 -2.113048 -5.988106 -2.474203
17 H 1.0000 0 1.008 -5.689051 -3.508267 -1.485867
18 H 1.0000 0 1.008 -4.954248 0.976446 -0.538740
19 H 1.0000 0 1.008 -3.440507 -0.491729 2.258104
20 H 1.0000 0 1.008 -0.984689 0.641999 -2.713813
21 H 1.0000 0 1.008 -0.881599 3.872060 2.166943
22 H 1.0000 0 1.008 -0.352107 4.741638 -3.527391
23 H 1.0000 0 1.008 -0.384333 7.220307 -0.881831
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.308198598652 0.00000000 0.00000000
C 2 1 0 1.448535348860 131.91574594 0.00000000
C 3 2 1 1.543218706476 106.98418721 124.38305482
C 4 3 2 1.465317420916 108.90085843 181.16109914
C 5 4 3 1.309301439075 126.81228692 8.03423788
C 6 5 4 1.470953039103 120.54953658 0.00000000
C 3 2 1 1.459117011316 122.79727283 359.31295526
C 8 3 2 1.480188807223 118.92792793 320.91447309
C 9 8 3 1.351691853094 122.55088490 122.92929642
H 1 2 3 1.120349524633 120.16888462 179.97333588
H 1 2 3 1.076183263588 127.52756710 359.69988042
H 2 1 3 1.129837682132 113.76468768 180.00364164
H 3 2 1 1.149244812606 106.12861945 234.91836153
H 4 3 2 1.112581738361 108.07892510 57.84922137
H 4 3 2 1.106994281066 106.63071262 301.23152573
H 5 4 3 1.100483440267 116.87156096 188.03316576
H 6 5 4 1.104490580017 120.70736322 179.99489563
H 7 6 5 1.087426640913 110.20940813 143.96642499
H 7 6 5 1.103041884277 111.27370648 273.56664732
H 8 3 2 1.143108954064 113.11476599 88.56814426
H 9 8 3 1.087959392746 116.85401347 302.92866254
H 10 9 8 1.085890075315 116.84640809 0.00000000
H 10 9 8 1.075629973865 118.01527088 180.00186123
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.472137080233 0.00000000 0.00000000
C 2 1 0 2.737335104650 131.91574594 0.00000000
C 3 2 1 2.916260719985 106.98418721 124.38305482
C 4 3 2 2.769048624795 108.90085843 181.16109914
C 5 4 3 2.474221146600 126.81228692 8.03423788
C 6 5 4 2.779698399764 120.54953658 0.00000000
C 3 2 1 2.757331548734 122.79727283 359.31295526
C 8 3 2 2.797151472148 118.92792793 320.91447309
C 9 8 3 2.554327419800 122.55088490 122.92929642
H 1 2 3 2.117153775826 120.16888462 179.97333588
H 1 2 3 2.033691638090 127.52756710 359.69988042
H 2 1 3 2.135083795014 113.76468768 180.00364164
H 3 2 1 2.171757956654 106.12861945 234.91836153
H 4 3 2 2.102474787104 108.07892510 57.84922137
H 4 3 2 2.091916023031 106.63071262 301.23152573
H 5 4 3 2.079612317020 116.87156096 188.03316576
H 6 5 4 2.087184713729 120.70736322 179.99489563
H 7 6 5 2.054938542056 110.20940813 143.96642499
H 7 6 5 2.084447075529 111.27370648 273.56664732
H 8 3 2 2.160162864415 113.11476599 88.56814426
H 9 8 3 2.055945297117 116.85401347 302.92866254
H 10 9 8 2.052034853888 116.84640809 0.00000000
H 10 9 8 2.032646072042 118.01527088 180.00186123
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4913
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12414
la=0 lb=0: 1611 shell pairs
la=1 lb=0: 1841 shell pairs
la=1 lb=1: 548 shell pairs
la=2 lb=0: 539 shell pairs
la=2 lb=1: 321 shell pairs
la=2 lb=2: 53 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.56
MB left = 4086.44
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 522.130020488997 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.887e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104252
Total number of batches ... 1638
Average number of points per batch ... 63
Average number of grid points per atom ... 4344
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 644
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 210
Nuclear Repulsion ENuc .... 522.1300204890 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.0 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 73.992274935
EX = -55.289895475
EC = -2.435701308
EX+EC = -57.725596784
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 12.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.3402325085015718 0.00e+00 9.71e-03 6.44e-02 1.39e-01 0.700 0.2
2 -388.4573120125771766 -1.17e-01 7.12e-03 3.90e-02 6.95e-02 0.700 0.2
***Turning on AO-DIIS***
3 -388.5002835142271351 -4.30e-02 2.93e-03 1.26e-02 2.32e-02 0.700 0.2
4 -388.5250873654997577 -2.48e-02 4.79e-03 2.46e-02 9.15e-03 0.000 0.1
5 -388.5802588047017707 -5.52e-02 1.20e-03 7.78e-03 6.08e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -388.5807431125442690 -4.84e-04 4.33e-04 2.98e-03 1.26e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -388.5807755193243338 -3.24e-05 3.11e-04 2.46e-03 1.98e-04 0.1
8 -388.5807734060765597 2.11e-06 1.08e-04 1.55e-03 5.52e-04 0.1
9 -388.5807784446227515 -5.04e-06 1.37e-04 9.40e-04 2.09e-04 0.1
10 -388.5807780256560591 4.19e-07 5.83e-05 4.16e-04 1.13e-04 0.1
11 -388.5807794847057721 -1.46e-06 2.08e-05 1.36e-04 1.89e-05 0.1
12 -388.5807794741477892 1.06e-08 8.23e-06 7.37e-05 4.02e-05 0.1
13 -388.5807795050603772 -3.09e-08 9.66e-06 8.39e-05 1.53e-05 0.1
14 -388.5807795076931370 -2.63e-09 4.77e-06 3.48e-05 1.05e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.58077951208998 Eh -10573.82057 eV
Components:
Nuclear Repulsion : 522.13002048899682 Eh 14207.88017 eV
Electronic Energy : -910.71080000108680 Eh -24781.70075 eV
One Electron Energy: -1558.18012275962769 Eh -42400.23673 eV
Two Electron Energy: 647.46932275854090 Eh 17618.53598 eV
Virial components:
Potential Energy : -773.19183309776213 Eh -21039.61941 eV
Kinetic Energy : 384.61105358567215 Eh 10465.79884 eV
Virial Ratio : 2.01032140363468
DFT components:
N(Alpha) : 37.000042322271 electrons
N(Beta) : 37.000042322271 electrons
N(Total) : 74.000084644543 electrons
E(X) : -56.471640465084 Eh
E(C) : -2.444991403522 Eh
E(XC) : -58.916631868607 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.6328e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4751e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.7685e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2597e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0490e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7105e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.902924 -269.4722
1 2.0000 -9.900636 -269.4100
2 2.0000 -9.900093 -269.3952
3 2.0000 -9.896191 -269.2891
4 2.0000 -9.894031 -269.2303
5 2.0000 -9.891029 -269.1486
6 2.0000 -9.887397 -269.0497
7 2.0000 -9.886611 -269.0284
8 2.0000 -9.885825 -269.0070
9 2.0000 -9.878045 -268.7953
10 2.0000 -0.788732 -21.4625
11 2.0000 -0.710151 -19.3242
12 2.0000 -0.705334 -19.1931
13 2.0000 -0.655090 -17.8259
14 2.0000 -0.643470 -17.5097
15 2.0000 -0.558947 -15.2097
16 2.0000 -0.555384 -15.1128
17 2.0000 -0.506710 -13.7883
18 2.0000 -0.483639 -13.1605
19 2.0000 -0.464857 -12.6494
20 2.0000 -0.437127 -11.8948
21 2.0000 -0.422055 -11.4847
22 2.0000 -0.398603 -10.8465
23 2.0000 -0.395762 -10.7692
24 2.0000 -0.376800 -10.2532
25 2.0000 -0.369275 -10.0485
26 2.0000 -0.353609 -9.6222
27 2.0000 -0.347035 -9.4433
28 2.0000 -0.332273 -9.0416
29 2.0000 -0.316809 -8.6208
30 2.0000 -0.311365 -8.4727
31 2.0000 -0.291390 -7.9291
32 2.0000 -0.283204 -7.7064
33 2.0000 -0.267443 -7.2775
34 2.0000 -0.226055 -6.1513
35 2.0000 -0.222791 -6.0625
36 2.0000 -0.209918 -5.7122
37 0.0000 -0.028665 -0.7800
38 0.0000 -0.013072 -0.3557
39 0.0000 -0.005342 -0.1454
40 0.0000 0.032585 0.8867
41 0.0000 0.045003 1.2246
42 0.0000 0.058327 1.5872
43 0.0000 0.066811 1.8180
44 0.0000 0.080124 2.1803
45 0.0000 0.086066 2.3420
46 0.0000 0.102744 2.7958
47 0.0000 0.110041 2.9944
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.060960
1 C : -0.038555
2 C : -0.001503
3 C : 0.108220
4 C : -0.071140
5 C : -0.096868
6 C : 0.155052
7 C : -0.140845
8 C : -0.027746
9 C : -0.002770
10 H : 0.020877
11 H : 0.010168
12 H : 0.000700
13 H : 0.022057
14 H : 0.023218
15 H : 0.028991
16 H : -0.009924
17 H : -0.006993
18 H : 0.009801
19 H : 0.021890
20 H : 0.019245
21 H : -0.003452
22 H : 0.019627
23 H : 0.020909
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.122540 s : 3.122540
pz : 0.999054 p : 2.913508
px : 0.939391
py : 0.975063
dz2 : 0.001587 d : 0.024912
dxz : 0.002207
dyz : 0.004889
dx2y2 : 0.009831
dxy : 0.006398
1 C s : 3.142132 s : 3.142132
pz : 0.972631 p : 2.860127
px : 0.963034
py : 0.924461
dz2 : 0.002367 d : 0.036297
dxz : 0.006468
dyz : 0.005684
dx2y2 : 0.010341
dxy : 0.011437
2 C s : 2.972696 s : 2.972696
pz : 0.991887 p : 2.983362
px : 0.986233
py : 1.005242
dz2 : 0.008650 d : 0.045445
dxz : 0.008520
dyz : 0.007850
dx2y2 : 0.011253
dxy : 0.009173
3 C s : 2.915643 s : 2.915643
pz : 0.985516 p : 2.941140
px : 1.000857
py : 0.954766
dz2 : 0.005969 d : 0.034998
dxz : 0.008115
dyz : 0.006229
dx2y2 : 0.006964
dxy : 0.007721
4 C s : 3.154642 s : 3.154642
pz : 0.983299 p : 2.881278
px : 0.987352
py : 0.910627
dz2 : 0.002569 d : 0.035220
dxz : 0.008100
dyz : 0.003808
dx2y2 : 0.011582
dxy : 0.009161
5 C s : 3.181207 s : 3.181207
pz : 0.999027 p : 2.880289
px : 0.894639
py : 0.986623
dz2 : 0.004215 d : 0.035372
dxz : 0.005037
dyz : 0.005326
dx2y2 : 0.010569
dxy : 0.010224
6 C s : 2.910457 s : 2.910457
pz : 0.987923 p : 2.899824
px : 0.949828
py : 0.962074
dz2 : 0.009280 d : 0.034666
dxz : 0.004215
dyz : 0.005828
dx2y2 : 0.006987
dxy : 0.008356
7 C s : 3.119901 s : 3.119901
pz : 1.014921 p : 2.977201
px : 0.987076
py : 0.975205
dz2 : 0.009897 d : 0.043742
dxz : 0.005601
dyz : 0.007034
dx2y2 : 0.010505
dxy : 0.010705
8 C s : 3.170200 s : 3.170200
pz : 0.919266 p : 2.824481
px : 0.948195
py : 0.957020
dz2 : 0.010047 d : 0.033065
dxz : 0.002413
dyz : 0.008865
dx2y2 : 0.005341
dxy : 0.006399
9 C s : 3.093883 s : 3.093883
pz : 0.925927 p : 2.885775
px : 1.023134
py : 0.936714
dz2 : 0.007578 d : 0.023112
dxz : 0.002091
dyz : 0.007336
dx2y2 : 0.003597
dxy : 0.002511
10 H s : 0.956758 s : 0.956758
pz : 0.005175 p : 0.022365
px : 0.012818
py : 0.004372
11 H s : 0.964466 s : 0.964466
pz : 0.006734 p : 0.025366
px : 0.006580
py : 0.012052
12 H s : 0.977713 s : 0.977713
pz : 0.006032 p : 0.021587
px : 0.006565
py : 0.008989
13 H s : 0.957193 s : 0.957193
pz : 0.010609 p : 0.020749
px : 0.005190
py : 0.004950
14 H s : 0.954935 s : 0.954935
pz : 0.006715 p : 0.021847
px : 0.006516
py : 0.008616
15 H s : 0.948621 s : 0.948621
pz : 0.010799 p : 0.022388
px : 0.006773
py : 0.004816
16 H s : 0.987274 s : 0.987274
pz : 0.006659 p : 0.022650
px : 0.004088
py : 0.011903
17 H s : 0.984773 s : 0.984773
pz : 0.005077 p : 0.022219
px : 0.012335
py : 0.004808
18 H s : 0.967508 s : 0.967508
pz : 0.005512 p : 0.022691
px : 0.008670
py : 0.008509
19 H s : 0.954822 s : 0.954822
pz : 0.013438 p : 0.023288
px : 0.004941
py : 0.004909
20 H s : 0.960781 s : 0.960781
pz : 0.012770 p : 0.019974
px : 0.004058
py : 0.003145
21 H s : 0.980368 s : 0.980368
pz : 0.013614 p : 0.023084
px : 0.004961
py : 0.004509
22 H s : 0.956003 s : 0.956003
pz : 0.013546 p : 0.024370
px : 0.005622
py : 0.005202
23 H s : 0.954470 s : 0.954470
pz : 0.005519 p : 0.024622
px : 0.005761
py : 0.013341
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.076998
1 C : -0.036353
2 C : -0.045886
3 C : -0.026254
4 C : -0.047737
5 C : -0.049060
6 C : -0.025073
7 C : -0.042441
8 C : -0.007943
9 C : -0.069323
10 H : 0.028450
11 H : 0.018306
12 H : 0.034062
13 H : 0.044973
14 H : 0.036159
15 H : 0.037781
16 H : 0.025690
17 H : 0.029113
18 H : 0.029607
19 H : 0.032397
20 H : 0.039478
21 H : 0.024139
22 H : 0.023245
23 H : 0.023668
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.882268 s : 2.882268
pz : 1.012231 p : 3.124413
px : 1.043828
py : 1.068354
dz2 : 0.004699 d : 0.070317
dxz : 0.005519
dyz : 0.012167
dx2y2 : 0.028694
dxy : 0.019239
1 C s : 2.866228 s : 2.866228
pz : 0.968325 p : 3.071787
px : 1.038601
py : 1.064861
dz2 : 0.006470 d : 0.098339
dxz : 0.014426
dyz : 0.013474
dx2y2 : 0.029613
dxy : 0.034356
2 C s : 2.824064 s : 2.824064
pz : 1.030027 p : 3.104617
px : 1.047114
py : 1.027476
dz2 : 0.021118 d : 0.117205
dxz : 0.020586
dyz : 0.021326
dx2y2 : 0.030097
dxy : 0.024079
3 C s : 2.836773 s : 2.836773
pz : 1.043182 p : 3.097948
px : 1.038986
py : 1.015779
dz2 : 0.013913 d : 0.091533
dxz : 0.021029
dyz : 0.018071
dx2y2 : 0.019777
dxy : 0.018743
4 C s : 2.858701 s : 2.858701
pz : 0.993549 p : 3.093763
px : 1.065612
py : 1.034602
dz2 : 0.006507 d : 0.095273
dxz : 0.018316
dyz : 0.009976
dx2y2 : 0.034113
dxy : 0.026361
5 C s : 2.862590 s : 2.862590
pz : 0.996147 p : 3.091771
px : 1.062565
py : 1.033059
dz2 : 0.009622 d : 0.094699
dxz : 0.012152
dyz : 0.013141
dx2y2 : 0.031635
dxy : 0.028150
6 C s : 2.835922 s : 2.835922
pz : 1.047348 p : 3.098490
px : 1.014780
py : 1.036361
dz2 : 0.025291 d : 0.090661
dxz : 0.009049
dyz : 0.015323
dx2y2 : 0.018627
dxy : 0.022372
7 C s : 2.832834 s : 2.832834
pz : 1.043950 p : 3.097797
px : 1.020033
py : 1.033814
dz2 : 0.028408 d : 0.111810
dxz : 0.012385
dyz : 0.015992
dx2y2 : 0.028051
dxy : 0.026976
8 C s : 2.881467 s : 2.881467
pz : 1.064568 p : 3.038458
px : 0.923556
py : 1.050334
dz2 : 0.027242 d : 0.088018
dxz : 0.005139
dyz : 0.026649
dx2y2 : 0.014954
dxy : 0.014034
9 C s : 2.889293 s : 2.889293
pz : 1.055160 p : 3.114919
px : 1.004609
py : 1.055150
dz2 : 0.021619 d : 0.065111
dxz : 0.004343
dyz : 0.023003
dx2y2 : 0.010945
dxy : 0.005201
10 H s : 0.908687 s : 0.908687
pz : 0.014619 p : 0.062863
px : 0.037656
py : 0.010589
11 H s : 0.906895 s : 0.906895
pz : 0.020952 p : 0.074799
px : 0.018332
py : 0.035514
12 H s : 0.904835 s : 0.904835
pz : 0.016915 p : 0.061103
px : 0.019382
py : 0.024806
13 H s : 0.894386 s : 0.894386
pz : 0.032285 p : 0.060642
px : 0.013999
py : 0.014358
14 H s : 0.899213 s : 0.899213
pz : 0.019017 p : 0.064629
px : 0.019031
py : 0.026581
15 H s : 0.895891 s : 0.895891
pz : 0.033588 p : 0.066328
px : 0.019075
py : 0.013665
16 H s : 0.907257 s : 0.907257
pz : 0.019849 p : 0.067053
px : 0.012910
py : 0.034294
17 H s : 0.904726 s : 0.904726
pz : 0.015391 p : 0.066161
px : 0.034732
py : 0.016038
18 H s : 0.901115 s : 0.901115
pz : 0.016482 p : 0.069278
px : 0.027750
py : 0.025046
19 H s : 0.898635 s : 0.898635
pz : 0.041491 p : 0.068967
px : 0.013408
py : 0.014068
20 H s : 0.899624 s : 0.899624
pz : 0.039030 p : 0.060898
px : 0.011937
py : 0.009931
21 H s : 0.906658 s : 0.906658
pz : 0.040643 p : 0.069202
px : 0.014288
py : 0.014271
22 H s : 0.905936 s : 0.905936
pz : 0.040060 p : 0.070819
px : 0.016371
py : 0.014388
23 H s : 0.904014 s : 0.904014
pz : 0.016162 p : 0.072318
px : 0.016939
py : 0.039217
*****************************
* 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 6.0610 6.0000 -0.0610 3.9456 3.9456 -0.0000
1 C 6.0386 6.0000 -0.0386 4.1105 4.1105 -0.0000
2 C 6.0015 6.0000 -0.0015 3.9869 3.9869 -0.0000
3 C 5.8918 6.0000 0.1082 3.9240 3.9240 0.0000
4 C 6.0711 6.0000 -0.0711 4.0212 4.0212 0.0000
5 C 6.0969 6.0000 -0.0969 4.0598 4.0598 0.0000
6 C 5.8449 6.0000 0.1551 3.8840 3.8840 0.0000
7 C 6.1408 6.0000 -0.1408 4.0654 4.0654 -0.0000
8 C 6.0277 6.0000 -0.0277 4.0667 4.0667 0.0000
9 C 6.0028 6.0000 -0.0028 3.9173 3.9173 -0.0000
10 H 0.9791 1.0000 0.0209 0.9678 0.9678 -0.0000
11 H 0.9898 1.0000 0.0102 1.0122 1.0122 0.0000
12 H 0.9993 1.0000 0.0007 0.9797 0.9797 0.0000
13 H 0.9779 1.0000 0.0221 0.9796 0.9796 -0.0000
14 H 0.9768 1.0000 0.0232 0.9868 0.9868 0.0000
15 H 0.9710 1.0000 0.0290 0.9915 0.9915 0.0000
16 H 1.0099 1.0000 -0.0099 0.9788 0.9788 0.0000
17 H 1.0070 1.0000 -0.0070 0.9787 0.9787 0.0000
18 H 0.9902 1.0000 0.0098 0.9884 0.9884 0.0000
19 H 0.9781 1.0000 0.0219 0.9944 0.9944 -0.0000
20 H 0.9808 1.0000 0.0192 0.9902 0.9902 -0.0000
21 H 1.0035 1.0000 -0.0035 0.9866 0.9866 0.0000
22 H 0.9804 1.0000 0.0196 0.9882 0.9882 -0.0000
23 H 0.9791 1.0000 0.0209 0.9756 0.9756 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 2.0227 B( 0-C , 10-H ) : 0.9262 B( 0-C , 11-H ) : 0.9388
B( 1-C , 2-C ) : 1.0415 B( 1-C , 12-H ) : 0.9306 B( 2-C , 3-C ) : 1.0386
B( 2-C , 7-C ) : 0.9961 B( 2-C , 13-H ) : 0.8601 B( 3-C , 4-C ) : 1.0278
B( 3-C , 14-H ) : 0.9111 B( 3-C , 15-H ) : 0.8999 B( 4-C , 5-C ) : 1.9308
B( 4-C , 16-H ) : 0.9523 B( 5-C , 6-C ) : 1.0333 B( 5-C , 17-H ) : 0.9588
B( 6-C , 7-C ) : 1.0256 B( 6-C , 18-H ) : 0.9164 B( 6-C , 19-H ) : 0.8936
B( 7-C , 8-C ) : 1.0451 B( 7-C , 20-H ) : 0.9038 B( 8-C , 9-C ) : 1.9742
B( 8-C , 21-H ) : 0.9512 B( 9-C , 22-H ) : 0.9406 B( 9-C , 23-H ) : 0.9385
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.387 sec
Sum of individual times .... 2.280 sec ( 95.5%)
SCF preparation .... 0.450 sec ( 18.9%)
Fock matrix formation .... 1.650 sec ( 69.1%)
Startup .... 0.002 sec ( 0.2% of F)
Split-RI-J .... 0.597 sec ( 36.2% of F)
XC integration .... 1.081 sec ( 65.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.306 sec ( 28.4% of XC)
Density eval. .... 0.200 sec ( 18.5% of XC)
XC-Functional eval. .... 0.052 sec ( 4.8% of XC)
XC-Potential eval. .... 0.239 sec ( 22.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.019 sec ( 0.8%)
Total Energy calculation .... 0.010 sec ( 0.4%)
Population analysis .... 0.009 sec ( 0.4%)
Orbital Transformation .... 0.014 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.072 sec ( 3.0%)
SOSCF solution .... 0.056 sec ( 2.3%)
Finished LeanSCF after 2.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.026105211
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.606884723442
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000713614 0.000165516 0.000120357
2 C : 0.000617981 -0.000108854 0.000226852
3 C : 0.000139282 -0.000205605 0.000163265
4 C : 0.000176027 -0.000461902 -0.000132401
5 C : -0.000173078 -0.000468340 -0.000191137
6 C : -0.000457225 -0.000282846 -0.000089271
7 C : -0.000487641 -0.000009368 0.000128543
8 C : -0.000187782 0.000104713 -0.000039180
9 C : -0.000180749 0.000589865 0.000068078
10 C : -0.000113159 0.000658965 -0.000228573
11 H : 0.000116710 0.000029927 0.000016005
12 H : 0.000159370 0.000046833 0.000014063
13 H : 0.000130394 -0.000015000 0.000058993
14 H : 0.000039153 -0.000058365 0.000079411
15 H : 0.000059707 -0.000140524 -0.000009052
16 H : 0.000059186 -0.000126972 -0.000091730
17 H : -0.000036271 -0.000121792 -0.000056956
18 H : -0.000120272 -0.000063119 -0.000026522
19 H : -0.000157464 0.000009206 0.000007662
20 H : -0.000146931 -0.000004016 0.000075391
21 H : -0.000062928 0.000037447 -0.000048884
22 H : -0.000053276 0.000159267 0.000066337
23 H : -0.000017681 0.000152274 -0.000088558
24 H : -0.000016968 0.000112690 -0.000022691
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 ... 0.0018487872
RMS gradient ... 0.0002178817
MAX gradient ... 0.0007136144
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.047205696 -0.030692172 0.002459247
2 C : -0.021815436 0.028504264 -0.022514391
3 C : -0.006655746 0.044273456 -0.023736311
4 C : -0.007445023 -0.010032968 -0.011639398
5 C : -0.011937391 0.051351503 0.023071919
6 C : 0.037809627 -0.007210445 -0.010282952
7 C : -0.016013022 -0.009261412 0.005384782
8 C : 0.042395994 -0.026197767 0.029139576
9 C : -0.008470037 -0.010881379 0.014084737
10 C : 0.006113362 0.022360727 -0.021022224
11 H : 0.009666275 0.003264752 0.001637732
12 H : 0.012290217 -0.011134010 0.006942524
13 H : 0.010944509 -0.005730644 0.004651879
14 H : -0.006777701 -0.006554271 0.011896513
15 H : 0.001275644 0.002679931 0.004757212
16 H : -0.003709402 0.004932507 0.004466014
17 H : -0.002090203 0.003658268 0.003385199
18 H : -0.001344800 0.001157032 -0.000715340
19 H : 0.013326044 -0.009391248 -0.005082059
20 H : 0.014402826 -0.004524970 -0.006388406
21 H : -0.011915966 -0.001687178 -0.014438130
22 H : 0.000041019 -0.003577877 -0.011771832
23 H : -0.002266261 -0.006131803 0.012336847
24 H : -0.000618831 -0.019174295 0.003376861
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000426997 0.0000832325 -0.0005451200
Norm of the Cartesian gradient ... 0.1428234147
RMS gradient ... 0.0168319008
MAX gradient ... 0.0513515032
-------
TIMINGS
-------
Total SCF gradient time .... 0.774 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.043 sec ( 5.5%)
RI-J Coulomb gradient .... 0.154 sec ( 19.9%)
XC gradient .... 0.533 sec ( 68.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.606884723 Eh
Current gradient norm .... 0.142823415 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 .... 0.939419950
Lowest eigenvalues of augmented Hessian:
-0.034594731 0.014918641 0.015246263 0.018777699 0.024654069
Length of the computed step .... 0.364872359
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013841
iter: 5 x= -0.000653 g= 92.372388 f(x)= 0.662364
iter: 10 x= -0.064363 g= 0.974021 f(x)= 0.002719
The output lambda is .... -0.064464 (14 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0278543007
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0823050850 RMS(Int)= 1.1651825479
Iter 5: RMS(Cart)= 0.0000000201 RMS(Int)= 0.0000000150
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0116328805 0.0001000000 NO
MAX gradient 0.0529083168 0.0003000000 NO
RMS step 0.0278543007 0.0020000000 NO
MAX step 0.0981922611 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0520 Max(Angles) 2.84
Max(Dihed) 3.44 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) 1.3082 -0.047342 0.0276 1.3358
2. B(C 2,C 1) 1.4485 -0.039389 0.0367 1.4852
3. B(C 3,C 2) 1.5432 -0.018433 0.0223 1.5655
4. B(C 4,C 3) 1.4653 -0.025858 0.0254 1.4907
5. B(C 5,C 4) 1.3093 -0.051179 0.0301 1.3394
6. B(C 6,C 5) 1.4710 -0.029560 0.0300 1.5010
7. B(C 7,C 2) 1.4591 -0.052908 0.0520 1.5111
8. B(C 7,C 6) 1.5521 -0.016272 0.0199 1.5719
9. B(C 8,C 7) 1.4802 -0.017832 0.0184 1.4986
10. B(C 9,C 8) 1.3517 0.001768 -0.0012 1.3505
11. B(H 10,C 0) 1.1203 0.009920 -0.0136 1.1068
12. B(H 11,C 0) 1.0762 -0.016402 0.0196 1.0958
13. B(H 12,C 1) 1.1298 0.012055 -0.0170 1.1129
14. B(H 13,C 2) 1.1492 0.014870 -0.0222 1.1270
15. B(H 14,C 3) 1.1126 0.001081 -0.0014 1.1111
16. B(H 15,C 3) 1.1070 -0.004567 0.0060 1.1130
17. B(H 16,C 4) 1.1005 -0.004371 0.0056 1.1061
18. B(H 17,C 5) 1.1045 0.000993 -0.0013 1.1032
19. B(H 18,C 6) 1.0874 -0.013369 0.0165 1.1040
20. B(H 19,C 6) 1.1030 -0.005376 0.0070 1.1100
21. B(H 20,C 7) 1.1431 0.015000 -0.0220 1.1211
22. B(H 21,C 8) 1.0880 -0.012240 0.0152 1.1031
23. B(H 22,C 9) 1.0859 -0.010289 0.0127 1.0986
24. B(H 23,C 9) 1.0756 -0.016968 0.0202 1.0958
25. A(C 1,C 0,H 11) 127.53 0.007945 -1.11 126.42
26. A(H 10,C 0,H 11) 112.30 -0.006988 1.05 113.35
27. A(C 1,C 0,H 10) 120.17 -0.000956 0.06 120.22
28. A(C 0,C 1,H 12) 113.76 -0.006728 0.90 114.67
29. A(C 2,C 1,H 12) 114.32 0.004752 -0.68 113.64
30. A(C 0,C 1,C 2) 131.92 0.001976 -0.22 131.69
31. A(C 3,C 2,H 13) 103.95 0.001293 -0.31 103.64
32. A(C 1,C 2,C 3) 106.98 -0.006909 1.38 108.36
33. A(C 1,C 2,H 13) 106.13 -0.000177 -0.13 106.00
34. A(C 7,C 2,H 13) 107.80 0.000894 -0.39 107.41
35. A(C 3,C 2,C 7) 107.68 0.001136 0.19 107.87
36. A(C 1,C 2,C 7) 122.80 0.003534 -0.71 122.09
37. A(C 2,C 3,C 4) 108.90 -0.013117 2.16 111.06
38. A(C 2,C 3,H 15) 106.63 -0.002615 0.70 107.33
39. A(C 4,C 3,H 15) 111.19 0.002266 -0.43 110.76
40. A(C 4,C 3,H 14) 113.17 0.004556 -1.01 112.15
41. A(C 2,C 3,H 14) 108.08 0.002896 0.12 108.20
42. A(H 14,C 3,H 15) 108.62 0.005604 -1.41 107.20
43. A(C 5,C 4,H 16) 116.32 -0.009845 1.07 117.39
44. A(C 3,C 4,H 16) 116.87 -0.004111 0.34 117.22
45. A(C 3,C 4,C 5) 126.81 0.013956 -1.42 125.39
46. A(C 4,C 5,H 17) 120.71 0.002961 -0.53 120.18
47. A(C 4,C 5,C 6) 120.55 -0.003369 0.73 121.28
48. A(C 6,C 5,H 17) 118.74 0.000408 -0.20 118.54
49. A(C 7,C 6,H 18) 108.07 -0.001050 0.66 108.73
50. A(C 5,C 6,H 18) 110.21 -0.003277 0.58 110.79
51. A(H 18,C 6,H 19) 115.60 0.010021 -2.84 112.76
52. A(C 5,C 6,C 7) 106.96 -0.003935 1.39 108.35
53. A(C 7,C 6,H 19) 104.16 -0.008349 1.48 105.64
54. A(C 5,C 6,H 19) 111.27 0.005040 -0.82 110.45
55. A(C 6,C 7,C 8) 109.06 0.000468 0.35 109.41
56. A(C 2,C 7,C 8) 118.93 0.000796 -0.43 118.50
57. A(C 2,C 7,C 6) 105.28 -0.003516 1.16 106.44
58. A(C 8,C 7,H 20) 107.57 0.003486 -0.83 106.74
59. A(C 6,C 7,H 20) 101.38 -0.009930 1.93 103.31
60. A(C 2,C 7,H 20) 113.11 0.006373 -1.62 111.49
61. A(C 7,C 8,C 9) 122.55 -0.009344 1.16 123.71
62. A(C 9,C 8,H 21) 120.60 0.005768 -0.71 119.88
63. A(C 7,C 8,H 21) 116.85 0.003575 -0.45 116.41
64. A(H 22,C 9,H 23) 125.14 0.012877 -1.93 123.21
65. A(C 8,C 9,H 23) 118.02 -0.006453 0.97 118.98
66. A(C 8,C 9,H 22) 116.85 -0.006424 0.97 117.81
67. D(C 2,C 1,C 0,H 10) 179.97 -0.001139 0.53 180.50
68. D(C 2,C 1,C 0,H 11) -0.30 -0.000915 0.42 0.12
69. D(H 12,C 1,C 0,H 11) 179.70 0.000380 -0.16 179.55
70. D(H 12,C 1,C 0,H 10) -0.02 0.000156 -0.05 -0.07
71. D(C 3,C 2,C 1,H 12) -55.62 -0.000758 0.29 -55.33
72. D(C 3,C 2,C 1,C 0) 124.38 0.000543 -0.29 124.09
73. D(H 13,C 2,C 1,C 0) -125.08 -0.000999 -0.12 -125.20
74. D(C 7,C 2,C 1,H 12) 179.31 0.001601 -0.78 178.53
75. D(C 7,C 2,C 1,C 0) -0.69 0.002902 -1.36 -2.05
76. D(H 14,C 3,C 2,C 7) -168.38 -0.002557 0.99 -167.38
77. D(H 14,C 3,C 2,C 1) 57.85 -0.002827 0.75 58.60
78. D(C 4,C 3,C 2,H 13) 69.13 -0.001174 0.66 69.78
79. D(C 4,C 3,C 2,C 7) -45.07 -0.003251 1.16 -43.91
80. D(H 14,C 3,C 2,H 13) -54.19 -0.000479 0.49 -53.70
81. D(C 4,C 3,C 2,C 1) -178.84 -0.003522 0.92 -177.92
82. D(H 16,C 4,C 3,H 14) -51.75 -0.003463 0.76 -50.99
83. D(H 16,C 4,C 3,C 2) -171.97 -0.000954 -0.24 -172.21
84. D(C 5,C 4,C 3,H 15) -109.17 0.005476 -1.05 -110.23
85. D(C 5,C 4,C 3,H 14) 128.25 -0.006930 1.87 130.12
86. D(C 5,C 4,C 3,C 2) 8.03 -0.004422 0.87 8.91
87. D(H 17,C 5,C 4,H 16) -0.00 -0.004066 0.91 0.90
88. D(C 6,C 5,C 4,H 16) 180.00 -0.003290 0.89 180.89
89. D(H 17,C 5,C 4,C 3) 179.99 -0.000615 -0.20 179.79
90. D(C 6,C 5,C 4,C 3) -0.01 0.000161 -0.21 -0.22
91. D(H 19,C 6,C 5,C 4) -86.43 0.010004 -3.22 -89.65
92. D(H 18,C 6,C 5,H 17) -36.03 -0.004025 0.76 -35.27
93. D(H 18,C 6,C 5,C 4) 143.97 -0.004786 0.77 144.74
94. D(C 7,C 6,C 5,H 17) -153.28 0.001218 -1.12 -154.40
95. D(C 7,C 6,C 5,C 4) 26.72 0.000457 -1.11 25.61
96. D(C 6,C 7,C 2,C 3) 73.63 0.006425 -3.44 70.19
97. D(C 6,C 7,C 2,C 1) -161.61 0.000476 -1.84 -163.45
98. D(C 8,C 7,C 6,H 19) -73.79 -0.005143 2.81 -70.98
99. D(C 8,C 7,C 6,H 18) 49.65 0.001407 0.65 50.30
100. D(C 2,C 7,C 6,H 19) 54.88 -0.006196 3.28 58.16
101. D(C 2,C 7,C 6,H 18) 178.32 0.000354 1.11 179.43
102. D(C 2,C 7,C 6,C 5) -63.03 -0.006169 2.88 -60.15
103. D(C 8,C 7,C 2,H 13) 84.55 0.002224 -1.84 82.71
104. D(C 8,C 7,C 6,C 5) 168.29 -0.005117 2.42 170.71
105. D(C 8,C 7,C 2,C 3) -163.84 0.004668 -2.30 -166.14
106. D(C 8,C 7,C 2,C 1) -39.09 -0.001281 -0.70 -39.78
107. D(C 6,C 7,C 2,H 13) -37.97 0.003981 -2.98 -40.96
108. D(H 21,C 8,C 7,C 6) 63.56 -0.001236 0.86 64.41
109. D(H 21,C 8,C 7,C 2) -57.07 0.002553 -0.70 -57.78
110. D(C 9,C 8,C 7,H 20) -7.27 -0.010087 3.24 -4.03
111. D(C 9,C 8,C 7,C 6) -116.44 -0.000521 1.26 -115.18
112. D(C 9,C 8,C 7,C 2) 122.93 0.003267 -0.30 122.63
113. D(H 23,C 9,C 8,H 21) 0.00 0.001326 -0.33 -0.33
114. D(H 23,C 9,C 8,C 7) -180.00 0.000585 -0.75 -180.75
115. D(H 22,C 9,C 8,H 21) -180.00 0.001106 -0.21 -180.21
116. D(H 22,C 9,C 8,C 7) 0.00 0.000365 -0.63 -0.62
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.363 %)
Internal coordinates : 0.000 s ( 0.403 %)
B/P matrices and projection : 0.001 s (17.476 %)
Hessian update/contruction : 0.000 s ( 5.160 %)
Making the step : 0.001 s (26.749 %)
Converting the step to Cartesian: 0.000 s ( 1.854 %)
Storing new data : 0.000 s ( 0.464 %)
Checking convergence : 0.000 s ( 0.383 %)
Final printing : 0.002 s (47.107 %)
Total time : 0.005 s
Time for energy+gradient : 6.185 s
Time for complete geometry iter : 6.785 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.628798 0.904433 0.192862
C 1.943903 -0.204632 0.484760
C 0.516174 -0.564183 0.289419
C 0.449944 -1.887087 -0.544970
C -0.962626 -2.276849 -0.819346
C -2.039290 -1.521410 -0.565294
C -1.907469 -0.158558 0.049783
C -0.482328 0.405053 -0.299404
C -0.403627 1.846079 0.104324
C -0.247879 2.862334 -0.771354
H 3.710618 0.966678 0.418097
H 2.229572 1.811538 -0.274549
H 2.547946 -1.014086 0.952042
H 0.131479 -0.870034 1.303643
H 1.001687 -2.675822 0.010098
H 1.000838 -1.707284 -1.495205
H -1.133017 -3.264526 -1.287262
H -3.048676 -1.895124 -0.807202
H -2.669624 0.529405 -0.355862
H -1.938480 -0.228764 1.157146
H -0.463600 0.382805 -1.420132
H -0.487205 2.058476 1.183570
H -0.164791 2.611883 -1.837742
H -0.212348 3.889675 -0.391627
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.967708 1.709131 0.364456
1 C 6.0000 0 12.011 3.673444 -0.386698 0.916063
2 C 6.0000 0 12.011 0.975428 -1.066151 0.546923
3 C 6.0000 0 12.011 0.850272 -3.566077 -1.029845
4 C 6.0000 0 12.011 -1.819100 -4.302621 -1.548340
5 C 6.0000 0 12.011 -3.853699 -2.875049 -1.068250
6 C 6.0000 0 12.011 -3.604595 -0.299631 0.094077
7 C 6.0000 0 12.011 -0.911468 0.765439 -0.565792
8 C 6.0000 0 12.011 -0.762744 3.488583 0.197144
9 C 6.0000 0 12.011 -0.468423 5.409028 -1.457647
10 H 1.0000 0 1.008 7.012053 1.826756 0.790088
11 H 1.0000 0 1.008 4.213281 3.423311 -0.518822
12 H 1.0000 0 1.008 4.814920 -1.916346 1.799098
13 H 1.0000 0 1.008 0.248460 -1.644127 2.463529
14 H 1.0000 0 1.008 1.892915 -5.056571 0.019083
15 H 1.0000 0 1.008 1.891309 -3.226299 -2.825528
16 H 1.0000 0 1.008 -2.141091 -6.169060 -2.432573
17 H 1.0000 0 1.008 -5.761162 -3.581265 -1.525390
18 H 1.0000 0 1.008 -5.044858 1.000431 -0.672482
19 H 1.0000 0 1.008 -3.663197 -0.432302 2.186689
20 H 1.0000 0 1.008 -0.876077 0.723396 -2.683660
21 H 1.0000 0 1.008 -0.920684 3.889957 2.236623
22 H 1.0000 0 1.008 -0.311410 4.935744 -3.472829
23 H 1.0000 0 1.008 -0.401279 7.350421 -0.740067
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.335780490857 0.00000000 0.00000000
C 2 1 0 1.485208402566 131.69348045 0.00000000
C 3 2 1 1.565460350175 108.38195374 124.08238023
C 4 3 2 1.490822622934 111.04578694 182.07522030
C 5 4 3 1.339565318205 125.39507966 8.89601443
C 6 5 4 1.501020837856 121.27606189 359.76645573
C 3 2 1 1.511005786815 122.08730758 357.96483659
C 8 3 2 1.498581298611 118.49780205 320.21336030
C 9 8 3 1.350497876188 123.70888985 122.64561601
H 1 2 3 1.106770749133 120.22490461 180.50398835
H 1 2 3 1.095761525766 126.42245439 0.12151720
H 2 1 3 1.112851162667 114.66864152 179.42439044
H 3 2 1 1.127025318744 105.98966580 234.80166327
H 4 3 2 1.111136853484 108.21551224 58.59070166
H 4 3 2 1.112995226272 107.31334443 303.22978177
H 5 4 3 1.106112262937 117.21057284 187.78632326
H 6 5 4 1.103195834656 120.18338945 179.78318347
H 7 6 5 1.103956751848 110.76995005 144.74161946
H 7 6 5 1.110018938040 110.42078026 270.36888219
H 8 3 2 1.121104709451 111.45621870 84.60876772
H 9 8 3 1.103118078120 116.40708935 302.23752715
H 10 9 8 1.098550622827 117.81328165 359.37305299
H 10 9 8 1.095848702807 118.98081908 179.24972992
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.524259302755 0.00000000 0.00000000
C 2 1 0 2.806637132648 131.69348045 0.00000000
C 3 2 1 2.958291335344 108.38195374 124.08238023
C 4 3 2 2.817246471599 111.04578694 182.07522030
C 5 4 3 2.531411589907 125.39507966 8.89601443
C 6 5 4 2.836518304857 121.27606189 359.76645573
C 3 2 1 2.855387123850 122.08730758 357.96483659
C 8 3 2 2.831908243791 118.49780205 320.21336030
C 9 8 3 2.552071130438 123.70888985 122.64561601
H 1 2 3 2.091493608897 120.22490461 180.50398835
H 1 2 3 2.070689191786 126.42245439 0.12151720
H 2 1 3 2.102983925257 114.66864152 179.42439044
H 3 2 1 2.129769198421 105.98966580 234.80166327
H 4 3 2 2.099744350391 108.21551224 58.59070166
H 4 3 2 2.103256166016 107.31334443 303.22978177
H 5 4 3 2.090249250323 117.21057284 187.78632326
H 6 5 4 2.084737999582 120.18338945 179.78318347
H 7 6 5 2.086175924686 110.76995005 144.74161946
H 7 6 5 2.097631796361 110.42078026 270.36888219
H 8 3 2 2.118580868312 111.45621870 84.60876772
H 9 8 3 2.084591061024 116.40708935 302.23752715
H 10 9 8 2.075959821391 117.81328165 359.37305299
H 10 9 8 2.070853932518 118.98081908 179.24972992
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4887
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12302
la=0 lb=0: 1607 shell pairs
la=1 lb=0: 1832 shell pairs
la=1 lb=1: 547 shell pairs
la=2 lb=0: 535 shell pairs
la=2 lb=1: 314 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.86
MB left = 4086.14
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 512.791943169738 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.931e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104421
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4351
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.5968429306470853 0.00e+00 1.65e-03 1.74e-02 1.41e-02 0.700 0.1
2 -388.5984021833896804 -1.56e-03 1.44e-03 1.55e-02 1.11e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.5995442404781670 -1.14e-03 1.05e-03 1.13e-02 8.17e-03 0.700 0.1
4 -388.6003390040478962 -7.95e-04 2.56e-03 2.71e-02 5.85e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6022025972837355 -1.86e-03 1.19e-04 7.55e-04 6.66e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6022061818588327 -3.58e-06 9.05e-05 5.97e-04 9.08e-05 0.1
7 -388.6022054199866034 7.62e-07 5.34e-05 3.00e-04 1.35e-04 0.1
8 -388.6022070499899428 -1.63e-06 1.72e-05 2.41e-04 2.96e-05 0.1
9 -388.6022069586859971 9.13e-08 1.24e-05 1.73e-04 7.91e-05 0.1
10 -388.6022070743899803 -1.16e-07 6.28e-06 4.17e-05 7.56e-06 0.1
11 -388.6022070701144457 4.28e-09 4.04e-06 2.74e-05 9.61e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.60220707793155 Eh -10574.40365 eV
Components:
Nuclear Repulsion : 512.79194316973826 Eh 13953.77817 eV
Electronic Energy : -901.39415024766981 Eh -24528.18182 eV
One Electron Energy: -1539.71197094215017 Eh -41897.69277 eV
Two Electron Energy: 638.31782069448036 Eh 17369.51095 eV
Virial components:
Potential Energy : -772.61100540551206 Eh -21023.81429 eV
Kinetic Energy : 384.00879832758051 Eh 10449.41064 eV
Virial Ratio : 2.01196172788321
DFT components:
N(Alpha) : 37.000002727314 electrons
N(Beta) : 37.000002727314 electrons
N(Total) : 74.000005454627 electrons
E(X) : -56.340182191310 Eh
E(C) : -2.432705849840 Eh
E(XC) : -58.772888041150 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.2755e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.7448e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.0420e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.6580e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.6088e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.0067e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025466460
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.627673537816
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000704292 0.000159317 0.000099167
2 C : 0.000604263 -0.000104900 0.000220524
3 C : 0.000156660 -0.000205474 0.000159504
4 C : 0.000175829 -0.000459914 -0.000121580
5 C : -0.000163719 -0.000469597 -0.000183265
6 C : -0.000453456 -0.000273695 -0.000091728
7 C : -0.000487301 0.000001321 0.000110901
8 C : -0.000193788 0.000117996 -0.000032725
9 C : -0.000187767 0.000574978 0.000068868
10 C : -0.000111065 0.000637167 -0.000206443
11 H : 0.000110004 0.000028866 0.000012300
12 H : 0.000160683 0.000044674 0.000009530
13 H : 0.000126215 -0.000013019 0.000057588
14 H : 0.000041961 -0.000057916 0.000088004
15 H : 0.000055545 -0.000137190 -0.000006042
16 H : 0.000056561 -0.000126029 -0.000088095
17 H : -0.000034117 -0.000117524 -0.000052830
18 H : -0.000115771 -0.000060579 -0.000026671
19 H : -0.000154331 0.000008433 0.000002105
20 H : -0.000144191 -0.000001489 0.000071285
21 H : -0.000059893 0.000046706 -0.000058605
22 H : -0.000052939 0.000155075 0.000068752
23 H : -0.000017418 0.000144255 -0.000082170
24 H : -0.000016255 0.000108537 -0.000018375
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 ... 0.0018159124
RMS gradient ... 0.0002140073
MAX gradient ... 0.0007042922
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.013647926 -0.011714601 0.003623688
2 C : -0.010363787 0.002992268 -0.005453059
3 C : -0.001771415 0.023343443 -0.005542655
4 C : -0.001342257 -0.013548149 -0.007251615
5 C : 0.001753116 0.018795511 0.009015830
6 C : 0.006069743 -0.003327177 -0.006333159
7 C : -0.017501414 -0.000953213 0.008838629
8 C : 0.024729604 -0.012454349 0.009779176
9 C : -0.005945518 -0.002852557 0.001952211
10 C : 0.004473343 0.011914653 -0.013077674
11 H : 0.002312211 0.002876962 -0.000515117
12 H : 0.006702574 0.000350793 0.000986634
13 H : 0.004695967 -0.000094651 0.000798884
14 H : -0.002361672 -0.004229123 0.003030995
15 H : 0.000716422 0.002465796 0.002462918
16 H : -0.000951237 0.003611078 0.001316340
17 H : -0.002019933 -0.000292762 0.000235486
18 H : -0.000504753 0.000772983 -0.000470236
19 H : 0.004259122 -0.001932445 -0.005020261
20 H : 0.010077205 -0.003953960 -0.001644189
21 H : -0.007560945 0.000840578 -0.003925051
22 H : -0.000251217 -0.001052841 -0.002215019
23 H : -0.001278812 -0.006635952 0.003724857
24 H : -0.000288419 -0.004922283 0.005682386
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000451670 0.0001809551 -0.0004003309
Norm of the Cartesian gradient ... 0.0629632562
RMS gradient ... 0.0074202909
MAX gradient ... 0.0247296039
-------
TIMINGS
-------
Total SCF gradient time .... 0.728 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.032 sec ( 4.4%)
RI-J Coulomb gradient .... 0.148 sec ( 20.3%)
XC gradient .... 0.515 sec ( 70.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.627673538 Eh
Current gradient norm .... 0.062963256 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 .... 0.948093624
Lowest eigenvalues of augmented Hessian:
-0.009475268 0.014955788 0.015313180 0.018792772 0.024634447
Length of the computed step .... 0.335400758
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.013837
iter: 5 x= 0.003443 g= 84.557497 f(x)= 0.390597
iter: 10 x= -0.014911 g= 3.333562 f(x)= 0.000087
The output lambda is .... -0.014911 (13 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0278543007
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0854676364 RMS(Int)= 0.5814847296
Iter 5: RMS(Cart)= 0.0000000927 RMS(Int)= 0.0000000752
done
Storing new coordinates .... done
The predicted energy change is .... -0.005135663
Previously predicted energy change .... -0.018582346
Actually observed energy change .... -0.020788814
Ratio of predicted to observed change .... 1.118740026
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0207888144 0.0000050000 NO
RMS gradient 0.0038787235 0.0001000000 NO
MAX gradient 0.0162705419 0.0003000000 NO
RMS step 0.0278543007 0.0020000000 NO
MAX step 0.0868137661 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0280 Max(Angles) 3.34
Max(Dihed) 4.97 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3358 -0.010312 0.0103 1.3460
2. B(C 2,C 1) 1.4852 -0.011329 0.0173 1.5025
3. B(C 3,C 2) 1.5655 -0.000672 0.0011 1.5666
4. B(C 4,C 3) 1.4908 -0.007494 0.0107 1.5015
5. B(C 5,C 4) 1.3396 -0.011437 0.0106 1.3502
6. B(C 6,C 5) 1.5010 -0.006998 0.0113 1.5124
7. B(C 7,C 2) 1.5110 -0.016271 0.0280 1.5390
8. B(C 7,C 6) 1.5718 0.001717 -0.0034 1.5684
9. B(C 8,C 7) 1.4986 -0.004647 0.0078 1.5064
10. B(C 9,C 8) 1.3505 0.002981 -0.0032 1.3473
11. B(H 10,C 0) 1.1068 0.002316 -0.0050 1.1017
12. B(H 11,C 0) 1.0958 -0.002570 0.0049 1.1007
13. B(H 12,C 1) 1.1129 0.002952 -0.0066 1.1063
14. B(H 13,C 2) 1.1270 0.004682 -0.0112 1.1158
15. B(H 14,C 3) 1.1111 -0.000163 0.0004 1.1115
16. B(H 15,C 3) 1.1130 -0.001010 0.0021 1.1151
17. B(H 16,C 4) 1.1061 0.000474 -0.0011 1.1050
18. B(H 17,C 5) 1.1032 0.000302 -0.0006 1.1026
19. B(H 18,C 6) 1.1040 -0.002301 0.0045 1.1085
20. B(H 19,C 6) 1.1100 -0.001674 0.0035 1.1135
21. B(H 20,C 7) 1.1211 0.003781 -0.0088 1.1123
22. B(H 21,C 8) 1.1031 -0.002351 0.0046 1.1078
23. B(H 22,C 9) 1.0986 -0.002200 0.0043 1.1029
24. B(H 23,C 9) 1.0958 -0.002655 0.0050 1.1009
25. A(C 1,C 0,H 11) 126.42 0.006609 -1.52 124.90
26. A(H 10,C 0,H 11) 113.35 -0.006359 1.58 114.94
27. A(C 1,C 0,H 10) 120.22 -0.000251 -0.06 120.17
28. A(C 0,C 1,H 12) 114.67 -0.005895 1.26 115.93
29. A(C 2,C 1,H 12) 113.64 0.001938 -0.50 113.14
30. A(C 0,C 1,C 2) 131.69 0.003964 -0.76 130.93
31. A(C 3,C 2,H 13) 103.64 -0.000607 0.66 104.30
32. A(C 1,C 2,C 3) 108.38 -0.003028 0.57 108.95
33. A(C 1,C 2,H 13) 105.99 -0.000822 0.23 106.22
34. A(C 7,C 2,H 13) 107.41 0.000712 -0.30 107.11
35. A(C 3,C 2,C 7) 107.84 0.000128 0.54 108.39
36. A(C 1,C 2,C 7) 122.09 0.003116 -1.39 120.69
37. A(C 2,C 3,C 4) 111.05 -0.005243 1.56 112.61
38. A(C 2,C 3,H 15) 107.31 -0.002413 0.97 108.29
39. A(C 4,C 3,H 15) 110.74 0.001778 -0.47 110.27
40. A(C 4,C 3,H 14) 112.14 0.002661 -1.08 111.06
41. A(C 2,C 3,H 14) 108.22 0.000319 0.36 108.57
42. A(H 14,C 3,H 15) 107.18 0.002930 -1.23 105.95
43. A(C 5,C 4,H 16) 117.39 -0.005423 1.09 118.48
44. A(C 3,C 4,H 16) 117.21 -0.001438 0.25 117.46
45. A(C 3,C 4,C 5) 125.40 0.006886 -1.35 124.04
46. A(C 4,C 5,H 17) 120.18 0.001985 -0.46 119.72
47. A(C 4,C 5,C 6) 121.28 -0.002534 0.63 121.91
48. A(C 6,C 5,H 17) 118.54 0.000550 -0.17 118.37
49. A(C 7,C 6,H 18) 108.72 -0.000525 0.56 109.28
50. A(C 5,C 6,H 18) 110.77 -0.001672 0.31 111.08
51. A(H 18,C 6,H 19) 112.75 0.006842 -3.34 109.41
52. A(C 5,C 6,C 7) 108.31 -0.002144 1.67 109.98
53. A(C 7,C 6,H 19) 105.64 -0.005827 1.79 107.43
54. A(C 5,C 6,H 19) 110.42 0.002750 -0.52 109.90
55. A(C 6,C 7,C 8) 109.42 -0.000803 0.14 109.57
56. A(C 2,C 7,C 8) 118.50 0.001152 -1.10 117.40
57. A(C 2,C 7,C 6) 106.41 -0.000294 0.74 107.15
58. A(C 8,C 7,H 20) 106.71 -0.000251 0.12 106.83
59. A(C 6,C 7,H 20) 103.30 -0.005897 2.32 105.62
60. A(C 2,C 7,H 20) 111.46 0.004970 -1.61 109.85
61. A(C 7,C 8,C 9) 123.71 -0.004477 0.90 124.61
62. A(C 9,C 8,H 21) 119.88 0.002905 -0.59 119.29
63. A(C 7,C 8,H 21) 116.41 0.001569 -0.32 116.09
64. A(H 22,C 9,H 23) 123.21 0.009951 -2.47 120.73
65. A(C 8,C 9,H 23) 118.98 -0.004576 1.14 120.12
66. A(C 8,C 9,H 22) 117.81 -0.005375 1.33 119.14
67. D(C 2,C 1,C 0,H 10) -179.50 -0.000571 0.37 -179.12
68. D(C 2,C 1,C 0,H 11) 0.12 -0.000785 0.69 0.81
69. D(H 12,C 1,C 0,H 11) 179.55 0.000121 0.04 179.59
70. D(H 12,C 1,C 0,H 10) -0.07 0.000335 -0.27 -0.34
71. D(C 3,C 2,C 1,H 12) -55.35 0.000419 -0.70 -56.05
72. D(C 3,C 2,C 1,C 0) 124.08 0.001283 -1.35 122.74
73. D(H 13,C 2,C 1,C 0) -125.20 -0.001098 -0.26 -125.46
74. D(C 7,C 2,C 1,H 12) 178.54 0.000609 -0.91 177.63
75. D(C 7,C 2,C 1,C 0) -2.04 0.001472 -1.55 -3.58
76. D(H 14,C 3,C 2,C 7) -167.38 -0.000797 0.55 -166.84
77. D(H 14,C 3,C 2,C 1) 58.59 -0.002632 1.50 60.09
78. D(C 4,C 3,C 2,H 13) 69.78 -0.000073 0.61 70.40
79. D(C 4,C 3,C 2,C 7) -43.90 -0.000649 0.42 -43.47
80. D(H 14,C 3,C 2,H 13) -53.70 -0.000221 0.74 -52.97
81. D(C 4,C 3,C 2,C 1) -177.92 -0.002484 1.38 -176.54
82. D(H 16,C 4,C 3,H 14) -51.01 -0.002065 1.22 -49.79
83. D(H 16,C 4,C 3,C 2) -172.21 -0.000612 0.38 -171.83
84. D(C 5,C 4,C 3,H 15) -110.22 0.003173 -0.91 -111.13
85. D(C 5,C 4,C 3,H 14) 130.10 -0.003538 1.81 131.91
86. D(C 5,C 4,C 3,C 2) 8.90 -0.002085 0.98 9.87
87. D(H 17,C 5,C 4,H 16) 0.89 -0.002194 0.64 1.53
88. D(C 6,C 5,C 4,H 16) -179.12 -0.001411 0.78 -178.34
89. D(H 17,C 5,C 4,C 3) 179.78 -0.000678 0.04 179.83
90. D(C 6,C 5,C 4,C 3) -0.23 0.000105 0.18 -0.05
91. D(H 19,C 6,C 5,C 4) -89.63 0.006596 -4.37 -94.00
92. D(H 18,C 6,C 5,H 17) -35.27 -0.002288 0.36 -34.91
93. D(H 18,C 6,C 5,C 4) 144.74 -0.003059 0.23 144.97
94. D(C 7,C 6,C 5,H 17) -154.42 0.000667 -1.45 -155.87
95. D(C 7,C 6,C 5,C 4) 25.60 -0.000104 -1.59 24.01
96. D(C 6,C 7,C 2,C 3) 70.18 0.002729 -2.90 67.28
97. D(C 6,C 7,C 2,C 1) -163.46 0.001118 -2.70 -166.16
98. D(C 8,C 7,C 6,H 19) -70.97 -0.004549 4.97 -65.99
99. D(C 8,C 7,C 6,H 18) 50.29 -0.000036 2.35 52.63
100. D(C 2,C 7,C 6,H 19) 58.18 -0.003846 4.21 62.39
101. D(C 2,C 7,C 6,H 18) 179.43 0.000668 1.58 181.01
102. D(C 2,C 7,C 6,C 5) -60.14 -0.002914 3.17 -56.96
103. D(C 8,C 7,C 2,H 13) 82.72 0.002529 -3.72 79.00
104. D(C 8,C 7,C 6,C 5) 170.72 -0.003618 3.94 174.66
105. D(C 8,C 7,C 2,C 3) -166.14 0.002225 -2.84 -168.99
106. D(C 8,C 7,C 2,C 1) -39.79 0.000614 -2.64 -42.43
107. D(C 6,C 7,C 2,H 13) -40.95 0.003034 -3.78 -44.73
108. D(H 21,C 8,C 7,C 6) 64.40 0.000176 0.95 65.36
109. D(H 21,C 8,C 7,C 2) -57.76 0.000398 0.63 -57.13
110. D(C 9,C 8,C 7,H 20) -4.05 -0.006846 4.86 0.81
111. D(C 9,C 8,C 7,C 6) -115.19 0.000457 2.07 -113.12
112. D(C 9,C 8,C 7,C 2) 122.65 0.000679 1.75 124.39
113. D(H 23,C 9,C 8,H 21) -0.33 0.000678 0.01 -0.32
114. D(H 23,C 9,C 8,C 7) 179.25 0.000381 -1.15 178.10
115. D(H 22,C 9,C 8,H 21) 179.79 0.000571 0.11 179.91
116. D(H 22,C 9,C 8,C 7) -0.63 0.000274 -1.05 -1.67
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.696 %)
Internal coordinates : 0.000 s ( 1.027 %)
B/P matrices and projection : 0.002 s (27.803 %)
Hessian update/contruction : 0.000 s ( 6.146 %)
Making the step : 0.002 s (30.501 %)
Converting the step to Cartesian: 0.000 s ( 1.375 %)
Storing new data : 0.000 s ( 0.400 %)
Checking convergence : 0.000 s ( 0.348 %)
Final printing : 0.002 s (31.703 %)
Total time : 0.006 s
Time for energy+gradient : 5.169 s
Time for complete geometry iter : 5.776 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.638094 0.912326 0.118519
C 1.969645 -0.200897 0.473090
C 0.525886 -0.579303 0.300010
C 0.443251 -1.920940 -0.504313
C -0.971461 -2.331731 -0.795851
C -2.046875 -1.543099 -0.583027
C -1.914617 -0.146465 -0.017819
C -0.479188 0.413330 -0.310159
C -0.395152 1.849132 0.137844
C -0.245003 2.901491 -0.689956
H 3.717352 0.998615 0.322435
H 2.188772 1.784818 -0.379788
H 2.570755 -0.991445 0.960426
H 0.149822 -0.843703 1.316719
H 0.978446 -2.710316 0.066609
H 1.011376 -1.793668 -1.455364
H -1.130894 -3.332365 -1.236703
H -3.055320 -1.916568 -0.826330
H -2.669669 0.534494 -0.459308
H -2.042926 -0.173519 1.087961
H -0.379412 0.416543 -1.418001
H -0.490908 2.025892 1.227214
H -0.148384 2.722612 -1.773948
H -0.223589 3.924767 -0.284466
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.985275 1.724046 0.223968
1 C 6.0000 0 12.011 3.722089 -0.379641 0.894011
2 C 6.0000 0 12.011 0.993781 -1.094723 0.566937
3 C 6.0000 0 12.011 0.837623 -3.630051 -0.953013
4 C 6.0000 0 12.011 -1.835795 -4.406332 -1.503941
5 C 6.0000 0 12.011 -3.868032 -2.916035 -1.101762
6 C 6.0000 0 12.011 -3.618102 -0.276779 -0.033673
7 C 6.0000 0 12.011 -0.905534 0.781081 -0.586115
8 C 6.0000 0 12.011 -0.746729 3.494353 0.260488
9 C 6.0000 0 12.011 -0.462988 5.483024 -1.303828
10 H 1.0000 0 1.008 7.024778 1.887109 0.609315
11 H 1.0000 0 1.008 4.136180 3.372817 -0.717695
12 H 1.0000 0 1.008 4.858023 -1.873559 1.814943
13 H 1.0000 0 1.008 0.283122 -1.594369 2.488238
14 H 1.0000 0 1.008 1.848996 -5.121755 0.125873
15 H 1.0000 0 1.008 1.911224 -3.389542 -2.750239
16 H 1.0000 0 1.008 -2.137080 -6.297258 -2.337029
17 H 1.0000 0 1.008 -5.773719 -3.621788 -1.561538
18 H 1.0000 0 1.008 -5.044944 1.010048 -0.867967
19 H 1.0000 0 1.008 -3.860570 -0.327903 2.055948
20 H 1.0000 0 1.008 -0.716985 0.787152 -2.679633
21 H 1.0000 0 1.008 -0.927682 3.828380 2.319098
22 H 1.0000 0 1.008 -0.280405 5.144992 -3.352276
23 H 1.0000 0 1.008 -0.422522 7.416735 -0.537563
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.346035604179 0.00000000 0.00000000
C 2 1 0 1.502526428932 130.92910676 0.00000000
C 3 2 1 1.566446832371 108.99830307 122.70827531
C 4 3 2 1.501716812513 112.56114800 183.46470743
C 5 4 3 1.350462100673 124.04575679 9.86207125
C 6 5 4 1.512461315015 121.90467033 359.91882186
C 3 2 1 1.538765822952 120.71963701 356.45013219
C 8 3 2 1.506418295113 117.41808923 317.55652576
C 9 8 3 1.347315094455 124.60799175 124.43816381
H 1 2 3 1.101737602395 120.16503375 180.88330445
H 1 2 3 1.100655252150 124.89852551 0.81412210
H 2 1 3 1.106252650307 115.92641025 178.76979966
H 3 2 1 1.115808421622 106.17464599 234.54766980
H 4 3 2 1.111530563670 108.60928077 60.08761660
H 4 3 2 1.115106320549 108.25800260 305.54818019
H 5 4 3 1.105006392380 117.45717110 188.16176492
H 6 5 4 1.102559783043 119.72064192 179.79693132
H 7 6 5 1.108477350315 111.03084528 144.95749998
H 7 6 5 1.113528216040 109.79095979 266.04313464
H 8 3 2 1.112330652707 109.76757132 79.67808449
H 9 8 3 1.107763433147 116.08604416 302.89938045
H 10 9 8 1.102891905097 119.14080553 358.32495706
H 10 9 8 1.100897064330 120.12392980 178.09375223
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.543638658405 0.00000000 0.00000000
C 2 1 0 2.839363459660 130.92910676 0.00000000
C 3 2 1 2.960155516530 108.99830307 122.70827531
C 4 3 2 2.837833506356 112.56114800 183.46470743
C 5 4 3 2.552003524512 124.04575679 9.86207125
C 6 5 4 2.858137673530 121.90467033 359.91882186
C 3 2 1 2.907845989617 120.71963701 356.45013219
C 8 3 2 2.846718020892 117.41808923 317.55652576
C 9 8 3 2.546056544619 124.60799175 124.43816381
H 1 2 3 2.081982339970 120.16503375 180.88330445
H 1 2 3 2.079936994426 124.89852551 0.81412210
H 2 1 3 2.090514544005 115.92641025 178.76979966
H 3 2 1 2.108572334788 106.17464599 234.54766980
H 4 3 2 2.100488354819 108.60928077 60.08761660
H 4 3 2 2.107245556042 108.25800260 305.54818019
H 5 4 3 2.088159457831 117.45717110 188.16176492
H 6 5 4 2.083536036226 119.72064192 179.79693132
H 7 6 5 2.094718617751 111.03084528 144.95749998
H 7 6 5 2.104263370709 109.79095979 266.04313464
H 8 3 2 2.102000303983 109.76757132 79.67808449
H 9 8 3 2.093369509820 116.08604416 302.89938045
H 10 9 8 2.084163655952 119.14080553 358.32495706
H 10 9 8 2.080393953221 120.12392980 178.09375223
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4871
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12244
la=0 lb=0: 1605 shell pairs
la=1 lb=0: 1830 shell pairs
la=1 lb=1: 543 shell pairs
la=2 lb=0: 534 shell pairs
la=2 lb=1: 308 shell pairs
la=2 lb=2: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.85
MB left = 4086.15
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 509.611136051233 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.250e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104494
Total number of batches ... 1647
Average number of points per batch ... 63
Average number of grid points per atom ... 4354
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6028594583196991 0.00e+00 9.46e-04 6.14e-03 1.85e-02 0.700 0.1
2 -388.6045032346701191 -1.64e-03 8.63e-04 5.59e-03 1.45e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6057583236188293 -1.26e-03 6.63e-04 4.24e-03 1.06e-02 0.700 0.1
4 -388.6066454853377081 -8.87e-04 1.63e-03 1.02e-02 7.61e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6087245582208425 -2.08e-03 6.38e-05 3.91e-04 2.15e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6087256926654163 -1.13e-06 5.37e-05 3.27e-04 5.47e-05 0.1
7 -388.6087256724243844 2.02e-08 2.78e-05 2.38e-04 7.42e-05 0.1
8 -388.6087260435392636 -3.71e-07 2.20e-05 2.15e-04 4.99e-05 0.1
9 -388.6087259466121395 9.69e-08 1.52e-05 1.19e-04 6.78e-05 0.1
10 -388.6087260876360006 -1.41e-07 4.61e-06 2.91e-05 3.76e-06 0.1
11 -388.6087260880433405 -4.07e-10 2.43e-06 2.07e-05 5.80e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.60872608923921 Eh -10574.58104 eV
Components:
Nuclear Repulsion : 509.61113605123262 Eh 13867.22401 eV
Electronic Energy : -898.21986214047183 Eh -24441.80505 eV
One Electron Energy: -1533.42004297073026 Eh -41726.48070 eV
Two Electron Energy: 635.20018083025843 Eh 17284.67566 eV
Virial components:
Potential Energy : -772.43113974807807 Eh -21018.91989 eV
Kinetic Energy : 383.82241365883880 Eh 10444.33886 eV
Virial Ratio : 2.01247012227549
DFT components:
N(Alpha) : 36.999957638908 electrons
N(Beta) : 36.999957638908 electrons
N(Total) : 73.999915277816 electrons
E(X) : -56.300101882318 Eh
E(C) : -2.428471002067 Eh
E(XC) : -58.728572884386 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.0734e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.0703e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.4250e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1504e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.7987e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.1458e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025264893
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.633990981915
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000700168 0.000156754 0.000071049
2 C : 0.000596765 -0.000101431 0.000212966
3 C : 0.000164652 -0.000202089 0.000159539
4 C : 0.000172760 -0.000463600 -0.000106707
5 C : -0.000160524 -0.000476090 -0.000174049
6 C : -0.000452836 -0.000270291 -0.000096869
7 C : -0.000492371 0.000007689 0.000087122
8 C : -0.000190197 0.000126358 -0.000032729
9 C : -0.000185702 0.000561535 0.000079554
10 C : -0.000110001 0.000633749 -0.000180449
11 H : 0.000110288 0.000028500 0.000008875
12 H : 0.000158850 0.000044314 0.000003555
13 H : 0.000125078 -0.000012366 0.000057291
14 H : 0.000043223 -0.000056894 0.000093891
15 H : 0.000052404 -0.000136641 -0.000001204
16 H : 0.000054687 -0.000127327 -0.000083603
17 H : -0.000032941 -0.000115779 -0.000048921
18 H : -0.000113232 -0.000059265 -0.000027282
19 H : -0.000153162 0.000008361 -0.000006970
20 H : -0.000144091 0.000000504 0.000065882
21 H : -0.000056658 0.000052027 -0.000064874
22 H : -0.000052459 0.000151868 0.000073146
23 H : -0.000018298 0.000141939 -0.000075696
24 H : -0.000016403 0.000108175 -0.000013517
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 ... 0.0018000860
RMS gradient ... 0.0002121422
MAX gradient ... 0.0007001676
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001302231 -0.002118818 0.002598944
2 C : -0.003883643 -0.004353051 0.001050617
3 C : -0.000244751 0.010712325 0.002206312
4 C : -0.000023830 -0.009231331 -0.003746608
5 C : 0.004262970 0.002336867 0.002745390
6 C : -0.003443081 -0.001340604 -0.003697046
7 C : -0.012572576 0.003103663 0.006766425
8 C : 0.011735478 -0.006048739 0.001193308
9 C : -0.002608761 0.001218138 -0.002884797
10 C : 0.003241157 0.006135989 -0.005860385
11 H : -0.000431841 0.001701745 -0.000804489
12 H : 0.003087101 0.002477946 -0.000797162
13 H : 0.001245646 0.001573936 -0.000904769
14 H : -0.000036059 -0.002228229 -0.001808417
15 H : 0.000318161 0.001525495 0.000986318
16 H : -0.000017322 0.001778803 0.000208115
17 H : -0.001239178 -0.000228808 -0.000412133
18 H : 0.000238973 0.000243998 -0.000459905
19 H : 0.001445867 0.000007071 -0.002437537
20 H : 0.005296724 -0.002979503 0.000261138
21 H : -0.003762581 0.001401359 0.000772881
22 H : -0.000420141 -0.000031991 0.000425596
23 H : -0.000493278 -0.004550605 0.000579471
24 H : -0.000392804 -0.001105656 0.004018733
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000121680 0.0001843171 -0.0002361962
Norm of the Cartesian gradient ... 0.0309285050
RMS gradient ... 0.0036449593
MAX gradient ... 0.0125725756
-------
TIMINGS
-------
Total SCF gradient time .... 0.715 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.6%)
RI-J Coulomb gradient .... 0.146 sec ( 20.4%)
XC gradient .... 0.509 sec ( 71.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.633990982 Eh
Current gradient norm .... 0.030928505 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 .... 0.930047631
Lowest eigenvalues of augmented Hessian:
-0.004762352 0.014923625 0.015194984 0.018717823 0.022952665
Length of the computed step .... 0.395075443
The final length of the internal step .... 0.395075443
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0366818340
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1137269716 RMS(Int)= 1.0051377519
Iter 5: RMS(Cart)= 0.0000003816 RMS(Int)= 0.0000002956
done
Storing new coordinates .... done
The predicted energy change is .... -0.002752841
Previously predicted energy change .... -0.005135663
Actually observed energy change .... -0.006317444
Ratio of predicted to observed change .... 1.230112563
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0063174441 0.0000050000 NO
RMS gradient 0.0017128285 0.0001000000 NO
MAX gradient 0.0060886349 0.0003000000 NO
RMS step 0.0366818340 0.0020000000 NO
MAX step 0.1206298936 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0176 Max(Angles) 3.23
Max(Dihed) 6.91 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) 1.3460 0.002115 0.0022 1.3483
2. B(C 2,C 1) 1.5025 -0.001284 0.0087 1.5112
3. B(C 3,C 2) 1.5664 0.004247 -0.0082 1.5583
4. B(C 4,C 3) 1.5017 -0.000746 0.0034 1.5051
5. B(C 5,C 4) 1.3505 0.001944 0.0014 1.3519
6. B(C 6,C 5) 1.5125 0.001780 0.0008 1.5132
7. B(C 7,C 2) 1.5388 -0.002798 0.0176 1.5564
8. B(C 7,C 6) 1.5682 0.005888 -0.0124 1.5558
9. B(C 8,C 7) 1.5064 0.000441 0.0022 1.5086
10. B(C 9,C 8) 1.3473 0.001413 -0.0026 1.3447
11. B(H 10,C 0) 1.1017 -0.000439 -0.0008 1.1010
12. B(H 11,C 0) 1.1007 0.001066 -0.0002 1.1005
13. B(H 12,C 1) 1.1063 -0.000847 -0.0001 1.1061
14. B(H 13,C 2) 1.1158 -0.001107 -0.0006 1.1152
15. B(H 14,C 3) 1.1115 -0.000423 0.0011 1.1127
16. B(H 15,C 3) 1.1151 0.000017 0.0008 1.1159
17. B(H 16,C 4) 1.1050 0.000551 -0.0014 1.1036
18. B(H 17,C 5) 1.1026 -0.000200 0.0003 1.1028
19. B(H 18,C 6) 1.1085 -0.000010 0.0020 1.1105
20. B(H 19,C 6) 1.1135 -0.000281 0.0019 1.1155
21. B(H 20,C 7) 1.1123 -0.001103 -0.0000 1.1123
22. B(H 21,C 8) 1.1078 0.000449 0.0009 1.1086
23. B(H 22,C 9) 1.1029 0.000126 0.0014 1.1043
24. B(H 23,C 9) 1.1009 0.000444 0.0013 1.1022
25. A(C 1,C 0,H 11) 124.90 0.004076 -1.54 123.36
26. A(H 10,C 0,H 11) 114.94 -0.003996 1.62 116.56
27. A(C 1,C 0,H 10) 120.17 -0.000080 -0.08 120.09
28. A(C 0,C 1,H 12) 115.93 -0.003374 1.20 117.12
29. A(C 2,C 1,H 12) 113.13 0.000764 -0.41 112.72
30. A(C 0,C 1,C 2) 130.93 0.002619 -0.79 130.14
31. A(C 3,C 2,H 13) 104.31 -0.001065 1.08 105.39
32. A(C 1,C 2,C 3) 109.00 -0.000196 -0.26 108.74
33. A(C 1,C 2,H 13) 106.17 -0.000673 0.31 106.48
34. A(C 7,C 2,H 13) 107.10 0.000892 -0.37 106.73
35. A(C 3,C 2,C 7) 108.33 -0.000082 0.86 109.19
36. A(C 1,C 2,C 7) 120.72 0.000844 -1.27 119.45
37. A(C 2,C 3,C 4) 112.56 -0.001152 1.19 113.75
38. A(C 2,C 3,H 15) 108.26 -0.001500 0.87 109.13
39. A(C 4,C 3,H 15) 110.22 0.000900 -0.46 109.76
40. A(C 4,C 3,H 14) 111.04 0.001064 -0.97 110.07
41. A(C 2,C 3,H 14) 108.61 -0.000415 0.39 109.00
42. A(H 14,C 3,H 15) 105.89 0.001168 -1.03 104.86
43. A(C 5,C 4,H 16) 118.48 -0.002321 0.94 119.42
44. A(C 3,C 4,H 16) 117.46 0.000114 0.08 117.54
45. A(C 3,C 4,C 5) 124.05 0.002215 -1.03 123.01
46. A(C 4,C 5,H 17) 119.72 0.000564 -0.30 119.42
47. A(C 4,C 5,C 6) 121.90 -0.001189 0.54 122.44
48. A(C 6,C 5,H 17) 118.37 0.000624 -0.24 118.13
49. A(C 7,C 6,H 18) 109.27 -0.000309 0.40 109.67
50. A(C 5,C 6,H 18) 111.03 -0.000450 -0.08 110.95
51. A(H 18,C 6,H 19) 109.39 0.003577 -3.23 106.15
52. A(C 5,C 6,C 7) 109.88 -0.001211 2.00 111.87
53. A(C 7,C 6,H 19) 107.41 -0.002670 1.48 108.89
54. A(C 5,C 6,H 19) 109.79 0.001009 -0.31 109.48
55. A(C 6,C 7,C 8) 109.62 -0.000100 -0.52 109.11
56. A(C 2,C 7,C 8) 117.42 0.000593 -1.32 116.09
57. A(C 2,C 7,C 6) 107.08 0.000218 0.81 107.88
58. A(C 8,C 7,H 20) 106.76 -0.001560 0.69 107.46
59. A(C 6,C 7,H 20) 105.59 -0.002257 2.01 107.60
60. A(C 2,C 7,H 20) 109.77 0.002791 -1.28 108.48
61. A(C 7,C 8,C 9) 124.61 -0.001755 0.70 125.31
62. A(C 9,C 8,H 21) 119.29 0.001023 -0.43 118.86
63. A(C 7,C 8,H 21) 116.09 0.000734 -0.28 115.80
64. A(H 22,C 9,H 23) 120.73 0.006089 -2.49 118.24
65. A(C 8,C 9,H 23) 120.12 -0.002569 1.10 121.22
66. A(C 8,C 9,H 22) 119.14 -0.003520 1.39 120.54
67. D(C 2,C 1,C 0,H 10) -179.12 -0.000361 0.55 -178.57
68. D(C 2,C 1,C 0,H 11) 0.81 -0.000579 0.95 1.77
69. D(H 12,C 1,C 0,H 11) 179.58 0.000025 0.04 179.62
70. D(H 12,C 1,C 0,H 10) -0.35 0.000244 -0.36 -0.71
71. D(C 3,C 2,C 1,H 12) -56.09 0.000751 -1.90 -57.99
72. D(C 3,C 2,C 1,C 0) 122.71 0.001301 -2.79 119.91
73. D(H 13,C 2,C 1,C 0) -125.45 -0.000339 -1.52 -126.98
74. D(C 7,C 2,C 1,H 12) 177.65 0.000336 -1.79 175.86
75. D(C 7,C 2,C 1,C 0) -3.55 0.000885 -2.69 -6.24
76. D(H 14,C 3,C 2,C 7) -166.82 -0.000500 0.48 -166.34
77. D(H 14,C 3,C 2,C 1) 60.09 -0.001390 1.66 61.75
78. D(C 4,C 3,C 2,H 13) 70.39 0.000254 0.74 71.14
79. D(C 4,C 3,C 2,C 7) -43.44 -0.000219 0.30 -43.14
80. D(H 14,C 3,C 2,H 13) -52.98 -0.000027 0.92 -52.07
81. D(C 4,C 3,C 2,C 1) -176.54 -0.001110 1.49 -175.05
82. D(H 16,C 4,C 3,H 14) -49.83 -0.001131 1.76 -48.07
83. D(H 16,C 4,C 3,C 2) -171.84 -0.000548 1.10 -170.73
84. D(C 5,C 4,C 3,H 15) -111.11 0.001256 -0.52 -111.62
85. D(C 5,C 4,C 3,H 14) 131.87 -0.001391 1.71 133.59
86. D(C 5,C 4,C 3,C 2) 9.86 -0.000808 1.06 10.92
87. D(H 17,C 5,C 4,H 16) 1.51 -0.000896 0.28 1.79
88. D(C 6,C 5,C 4,H 16) -178.36 -0.000465 0.48 -177.88
89. D(H 17,C 5,C 4,C 3) 179.80 -0.000594 0.31 180.11
90. D(C 6,C 5,C 4,C 3) -0.08 -0.000163 0.52 0.43
91. D(H 19,C 6,C 5,C 4) -93.96 0.003435 -5.13 -99.08
92. D(H 18,C 6,C 5,H 17) -34.92 -0.001004 -0.49 -35.41
93. D(H 18,C 6,C 5,C 4) 144.96 -0.001429 -0.69 144.27
94. D(C 7,C 6,C 5,H 17) -155.91 0.000483 -2.19 -158.10
95. D(C 7,C 6,C 5,C 4) 23.97 0.000058 -2.39 21.58
96. D(C 6,C 7,C 2,C 3) 67.27 0.001091 -3.29 63.98
97. D(C 6,C 7,C 2,C 1) -166.17 0.001447 -3.89 -170.06
98. D(C 8,C 7,C 6,H 19) -65.95 -0.003216 6.91 -59.04
99. D(C 8,C 7,C 6,H 18) 52.61 -0.000638 4.13 56.75
100. D(C 2,C 7,C 6,H 19) 62.44 -0.002386 5.49 67.93
101. D(C 2,C 7,C 6,H 18) -179.00 0.000192 2.72 -176.28
102. D(C 2,C 7,C 6,C 5) -56.95 -0.001339 4.05 -52.90
103. D(C 8,C 7,C 2,H 13) 79.01 0.002397 -5.70 73.31
104. D(C 8,C 7,C 6,C 5) 174.66 -0.002169 5.47 180.13
105. D(C 8,C 7,C 2,C 3) -169.01 0.001562 -4.23 -173.24
106. D(C 8,C 7,C 2,C 1) -42.44 0.001918 -4.83 -47.28
107. D(C 6,C 7,C 2,H 13) -44.71 0.001926 -4.76 -49.47
108. D(H 21,C 8,C 7,C 6) 65.33 0.000020 2.62 67.95
109. D(H 21,C 8,C 7,C 2) -57.10 -0.000636 2.95 -54.15
110. D(C 9,C 8,C 7,H 20) 0.78 -0.003586 6.64 7.42
111. D(C 9,C 8,C 7,C 6) -113.14 -0.000083 4.20 -108.93
112. D(C 9,C 8,C 7,C 2) 124.44 -0.000740 4.53 128.97
113. D(H 23,C 9,C 8,H 21) -0.32 0.000016 0.67 0.35
114. D(H 23,C 9,C 8,C 7) 178.09 0.000116 -0.96 177.14
115. D(H 22,C 9,C 8,H 21) 179.91 0.000090 0.50 180.41
116. D(H 22,C 9,C 8,C 7) -1.68 0.000191 -1.13 -2.80
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.298 %)
Internal coordinates : 0.000 s ( 0.397 %)
B/P matrices and projection : 0.001 s (16.971 %)
Hessian update/contruction : 0.000 s ( 4.545 %)
Making the step : 0.001 s (13.775 %)
Converting the step to Cartesian: 0.000 s ( 1.608 %)
Storing new data : 0.000 s ( 0.357 %)
Checking convergence : 0.000 s ( 0.516 %)
Final printing : 0.003 s (61.513 %)
Total time : 0.005 s
Time for energy+gradient : 5.139 s
Time for complete geometry iter : 5.738 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.652293 0.880167 0.012025
C 1.988580 -0.205365 0.458003
C 0.532987 -0.584881 0.312793
C 0.441670 -1.941566 -0.448049
C -0.968341 -2.367108 -0.759003
C -2.034768 -1.550124 -0.605655
C -1.901069 -0.125500 -0.112905
C -0.462318 0.425717 -0.327442
C -0.393079 1.842875 0.185106
C -0.288453 2.942272 -0.582075
H 3.733534 0.979466 0.194298
H 2.168093 1.702832 -0.535525
H 2.579262 -0.973706 0.991138
H 0.157682 -0.796306 1.341471
H 0.955080 -2.727624 0.149044
H 1.030841 -1.871025 -1.393091
H -1.118380 -3.386326 -1.154805
H -3.043157 -1.923445 -0.850657
H -2.635064 0.538453 -0.616428
H -2.143286 -0.086346 0.975236
H -0.274934 0.458221 -1.423349
H -0.487809 1.963851 1.283042
H -0.199535 2.854400 -1.679308
H -0.289829 3.951068 -0.138068
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.012108 1.663274 0.022724
1 C 6.0000 0 12.011 3.757872 -0.388084 0.865501
2 C 6.0000 0 12.011 1.007199 -1.105265 0.591093
3 C 6.0000 0 12.011 0.834636 -3.669027 -0.846689
4 C 6.0000 0 12.011 -1.829898 -4.473186 -1.434307
5 C 6.0000 0 12.011 -3.845155 -2.929310 -1.144523
6 C 6.0000 0 12.011 -3.592499 -0.237161 -0.213360
7 C 6.0000 0 12.011 -0.873654 0.804489 -0.618776
8 C 6.0000 0 12.011 -0.742811 3.482530 0.349800
9 C 6.0000 0 12.011 -0.545098 5.560088 -1.099962
10 H 1.0000 0 1.008 7.055357 1.850923 0.367169
11 H 1.0000 0 1.008 4.097102 3.217886 -1.011996
12 H 1.0000 0 1.008 4.874098 -1.840038 1.872980
13 H 1.0000 0 1.008 0.297975 -1.504801 2.535012
14 H 1.0000 0 1.008 1.804839 -5.154462 0.281653
15 H 1.0000 0 1.008 1.948008 -3.535725 -2.632561
16 H 1.0000 0 1.008 -2.113432 -6.399229 -2.182265
17 H 1.0000 0 1.008 -5.750734 -3.634783 -1.607509
18 H 1.0000 0 1.008 -4.979549 1.017528 -1.164881
19 H 1.0000 0 1.008 -4.050224 -0.163170 1.842929
20 H 1.0000 0 1.008 -0.519550 0.865913 -2.689740
21 H 1.0000 0 1.008 -0.921825 3.711141 2.424598
22 H 1.0000 0 1.008 -0.377066 5.394035 -3.173432
23 H 1.0000 0 1.008 -0.547697 7.466437 -0.260910
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.348254819985 0.00000000 0.00000000
C 2 1 0 1.511247824927 130.13236316 0.00000000
C 3 2 1 1.558143381934 108.78543820 119.89858622
C 4 3 2 1.505293689526 113.69778933 184.98513919
C 5 4 3 1.352126530921 122.99326595 10.91657074
C 6 5 4 1.513351199729 122.41474098 0.37967745
C 7 6 5 1.555593401051 111.73882395 21.51000209
C 8 7 6 1.508587819582 109.17548723 180.13639616
C 9 8 7 1.344687876440 125.29361024 251.03204534
H 1 2 3 1.100983853737 120.08622666 181.44083973
H 1 2 3 1.100472252689 123.35823319 1.77498498
H 2 1 3 1.106112878485 117.11802000 177.84004938
H 3 2 1 1.115227622089 106.44614301 233.03578183
H 4 3 2 1.112653052667 109.02893997 61.75289414
H 4 3 2 1.115887308531 109.12047510 307.82226396
H 5 4 3 1.103619845016 117.54917265 189.23966609
H 6 5 4 1.102833778161 119.43464509 180.05148996
H 7 6 5 1.110458551835 110.90488780 144.23397657
H 7 6 5 1.115460943308 109.35903675 260.94015731
H 8 7 6 1.112286466566 107.58081935 63.84793368
H 9 8 7 1.108635254484 115.78917827 67.90810078
H 10 9 8 1.104331568150 120.53533740 357.19777208
H 10 9 8 1.102186395609 121.22365842 177.13808863
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.547832368510 0.00000000 0.00000000
C 2 1 0 2.855844509596 130.13236316 0.00000000
C 3 2 1 2.944464269237 108.78543820 119.89858622
C 4 3 2 2.844592824324 113.69778933 184.98513919
C 5 4 3 2.555148841850 122.99326595 10.91657074
C 6 5 4 2.859819311930 122.41474098 0.37967745
C 7 6 5 2.939645503721 111.73882395 21.51000209
C 8 7 6 2.850817827979 109.17548723 180.13639616
C 9 8 7 2.541091822077 125.29361024 251.03204534
H 1 2 3 2.080557961432 120.08622666 181.44083973
H 1 2 3 2.079591175562 123.35823319 1.77498498
H 2 1 3 2.090250413540 117.11802000 177.84004938
H 3 2 1 2.107474782732 106.44614301 233.03578183
H 4 3 2 2.102609551612 109.02893997 61.75289414
H 4 3 2 2.108721409442 109.12047510 307.82226396
H 5 4 3 2.085539263041 117.54917265 189.23966609
H 6 5 4 2.084053811962 119.43464509 180.05148996
H 7 6 5 2.098462546040 110.90488780 144.23397657
H 7 6 5 2.107915695937 109.35903675 260.94015731
H 8 7 6 2.101916804277 107.58081935 63.84793368
H 9 8 7 2.095017013384 115.78917827 67.90810078
H 10 9 8 2.086884224847 120.53533740 357.19777208
H 10 9 8 2.082830436235 121.22365842 177.13808863
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4866
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12215
la=0 lb=0: 1603 shell pairs
la=1 lb=0: 1826 shell pairs
la=1 lb=1: 544 shell pairs
la=2 lb=0: 535 shell pairs
la=2 lb=1: 308 shell pairs
la=2 lb=2: 50 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.84
MB left = 4086.16
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 508.557757623070 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.172e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104534
Total number of batches ... 1646
Average number of points per batch ... 63
Average number of grid points per atom ... 4356
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6013987617834573 0.00e+00 1.07e-03 7.58e-03 3.02e-02 0.700 0.1
2 -388.6043765394422280 -2.98e-03 1.01e-03 6.91e-03 2.38e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6066822855661940 -2.31e-03 7.91e-04 5.23e-03 1.75e-02 0.700 0.1
4 -388.6083207360419465 -1.64e-03 1.96e-03 1.26e-02 1.25e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6121581831539515 -3.84e-03 7.48e-05 3.94e-04 3.78e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6121604453907139 -2.26e-06 5.69e-05 2.89e-04 7.54e-05 0.1
7 -388.6121608933971174 -4.48e-07 3.01e-05 3.51e-04 6.39e-05 0.1
8 -388.6121608059937671 8.74e-08 2.21e-05 2.33e-04 1.14e-04 0.1
9 -388.6121609944738111 -1.88e-07 1.50e-05 1.00e-04 1.94e-05 0.1
10 -388.6121609783365329 1.61e-08 9.14e-06 6.35e-05 2.35e-05 0.1
11 -388.6121610175217711 -3.92e-08 3.58e-06 3.53e-05 5.01e-06 0.1
12 -388.6121610142141662 3.31e-09 2.32e-06 2.68e-05 1.17e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61216101879631 Eh -10574.67451 eV
Components:
Nuclear Repulsion : 508.55775762306951 Eh 13838.56012 eV
Electronic Energy : -897.16991864186582 Eh -24413.23463 eV
One Electron Energy: -1531.33472972798245 Eh -41669.73644 eV
Two Electron Energy: 634.16481108611663 Eh 17256.50181 eV
Virial components:
Potential Energy : -772.38534759343429 Eh -21017.67383 eV
Kinetic Energy : 383.77318657463803 Eh 10442.99932 eV
Virial Ratio : 2.01260894354644
DFT components:
N(Alpha) : 37.000010372346 electrons
N(Beta) : 37.000010372346 electrons
N(Total) : 74.000020744692 electrons
E(X) : -56.289844193255 Eh
E(C) : -2.427150114210 Eh
E(XC) : -58.716994307465 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.3076e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.6825e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.3151e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.7782e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1684e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.8890e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025185803
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.637346822142
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000700153 0.000153147 0.000031019
2 C : 0.000591017 -0.000096882 0.000203035
3 C : 0.000168951 -0.000194251 0.000163084
4 C : 0.000167576 -0.000469355 -0.000086074
5 C : -0.000161378 -0.000485534 -0.000161902
6 C : -0.000453665 -0.000271018 -0.000105340
7 C : -0.000496045 0.000012618 0.000053724
8 C : -0.000181048 0.000135011 -0.000037198
9 C : -0.000187916 0.000550266 0.000098576
10 C : -0.000115109 0.000636094 -0.000144792
11 H : 0.000110430 0.000028739 0.000004095
12 H : 0.000163724 0.000042619 -0.000005422
13 H : 0.000124464 -0.000011781 0.000057870
14 H : 0.000044239 -0.000053961 0.000098988
15 H : 0.000049014 -0.000136951 0.000005511
16 H : 0.000052665 -0.000129511 -0.000077374
17 H : -0.000032345 -0.000115533 -0.000044380
18 H : -0.000111516 -0.000058632 -0.000028185
19 H : -0.000151607 0.000007614 -0.000019972
20 H : -0.000144775 0.000002308 0.000057853
21 H : -0.000051112 0.000056925 -0.000069235
22 H : -0.000051120 0.000148867 0.000079441
23 H : -0.000018920 0.000141803 -0.000066207
24 H : -0.000015677 0.000107398 -0.000007116
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 ... 0.0017919154
RMS gradient ... 0.0002111793
MAX gradient ... 0.0007001535
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.002631994 0.002556337 0.000636202
2 C : -0.000057849 -0.004000376 0.002196795
3 C : 0.001222588 0.001834176 0.003071165
4 C : 0.000053049 -0.002476383 -0.000920869
5 C : 0.003065712 -0.004666175 0.000220302
6 C : -0.004366004 0.000095434 -0.001435981
7 C : -0.004202928 0.004438442 0.003565759
8 C : 0.000644696 -0.001598487 -0.001519672
9 C : -0.000979893 0.002392497 -0.003816794
10 C : 0.001354371 0.001450983 -0.000823298
11 H : -0.000479756 0.000328380 -0.000124182
12 H : 0.000980677 0.001048107 -0.000791496
13 H : 0.000086640 0.000557483 -0.000874565
14 H : 0.000251157 -0.001226166 -0.001428653
15 H : 0.000097183 0.000375346 0.000100941
16 H : 0.000229313 0.000046162 -0.000144304
17 H : -0.000448223 0.000116781 -0.000515206
18 H : 0.000432203 -0.000311959 -0.000504814
19 H : -0.000225445 0.000458322 0.000061024
20 H : 0.001328037 -0.001650651 0.000295499
21 H : -0.000694172 0.001092174 0.000857267
22 H : -0.000672531 0.000406860 0.000800818
23 H : -0.000074953 -0.001621284 -0.000495282
24 H : -0.000175865 0.000353996 0.001589344
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0001050284 0.0001141348 -0.0002481026
Norm of the Cartesian gradient ... 0.0145812382
RMS gradient ... 0.0017184154
MAX gradient ... 0.0046661748
-------
TIMINGS
-------
Total SCF gradient time .... 0.716 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.6%)
RI-J Coulomb gradient .... 0.147 sec ( 20.5%)
XC gradient .... 0.509 sec ( 71.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.637346822 Eh
Current gradient norm .... 0.014581238 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 .... 0.938780422
Lowest eigenvalues of augmented Hessian:
-0.002190862 0.012201110 0.015062719 0.017671563 0.019986975
Length of the computed step .... 0.366982583
The final length of the internal step .... 0.366982583
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0340734774
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1056887929 RMS(Int)= 0.0340221635
Iter 5: RMS(Cart)= 0.0000002233 RMS(Int)= 0.0000001589
done
Storing new coordinates .... done
The predicted energy change is .... -0.001242960
Previously predicted energy change .... -0.002752841
Actually observed energy change .... -0.003355840
Ratio of predicted to observed change .... 1.219046108
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0033558402 0.0000050000 NO
RMS gradient 0.0013094487 0.0001000000 NO
MAX gradient 0.0048418828 0.0003000000 NO
RMS step 0.0340734774 0.0020000000 NO
MAX step 0.1171911497 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0100 Max(Angles) 1.94
Max(Dihed) 6.71 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) 1.3483 0.004804 -0.0023 1.3459
2. B(C 2,C 1) 1.5112 0.003269 -0.0001 1.5111
3. B(C 3,C 2) 1.5581 0.003351 -0.0092 1.5490
4. B(C 4,C 3) 1.5053 0.001199 -0.0008 1.5045
5. B(C 5,C 4) 1.3521 0.004809 -0.0031 1.3490
6. B(C 6,C 5) 1.5134 0.004079 -0.0050 1.5084
7. B(C 7,C 2) 1.5562 0.004842 0.0026 1.5588
8. B(C 7,C 6) 1.5556 0.003526 -0.0100 1.5456
9. B(C 8,C 7) 1.5086 0.001840 -0.0014 1.5071
10. B(C 9,C 8) 1.3447 0.000083 -0.0012 1.3435
11. B(H 10,C 0) 1.1010 -0.000462 0.0000 1.1010
12. B(H 11,C 0) 1.1005 0.000747 -0.0005 1.0999
13. B(H 12,C 1) 1.1061 -0.000763 0.0007 1.1069
14. B(H 13,C 2) 1.1152 -0.001169 0.0013 1.1165
15. B(H 14,C 3) 1.1127 -0.000165 0.0007 1.1134
16. B(H 15,C 3) 1.1159 0.000246 0.0000 1.1159
17. B(H 16,C 4) 1.1036 0.000138 -0.0006 1.1030
18. B(H 17,C 5) 1.1028 -0.000178 0.0004 1.1032
19. B(H 18,C 6) 1.1105 0.000395 0.0007 1.1111
20. B(H 19,C 6) 1.1155 -0.000059 0.0013 1.1167
21. B(H 20,C 7) 1.1123 -0.000929 0.0009 1.1132
22. B(H 21,C 8) 1.1086 0.000894 -0.0008 1.1078
23. B(H 22,C 9) 1.1043 0.000617 -0.0001 1.1042
24. B(H 23,C 9) 1.1022 0.000963 -0.0005 1.1016
25. A(C 1,C 0,H 11) 123.36 0.001713 -1.04 122.31
26. A(H 10,C 0,H 11) 116.55 -0.001220 0.97 117.53
27. A(C 1,C 0,H 10) 120.09 -0.000493 0.07 120.15
28. A(C 0,C 1,H 12) 117.12 -0.002037 0.93 118.04
29. A(C 2,C 1,H 12) 112.72 -0.001048 0.04 112.75
30. A(C 0,C 1,C 2) 130.13 0.003097 -0.98 129.16
31. A(C 3,C 2,H 13) 105.40 -0.000714 1.08 106.48
32. A(C 1,C 2,C 3) 108.79 -0.000513 -0.19 108.59
33. A(C 1,C 2,H 13) 106.45 -0.000805 0.40 106.85
34. A(C 7,C 2,H 13) 106.70 0.000328 -0.18 106.52
35. A(C 3,C 2,C 7) 109.09 -0.000391 0.86 109.95
36. A(C 1,C 2,C 7) 119.50 0.001809 -1.59 117.91
37. A(C 2,C 3,C 4) 113.70 0.000863 0.44 114.13
38. A(C 2,C 3,H 15) 109.12 -0.000356 0.40 109.52
39. A(C 4,C 3,H 15) 109.72 0.000093 -0.25 109.48
40. A(C 4,C 3,H 14) 110.08 -0.000396 -0.46 109.62
41. A(C 2,C 3,H 14) 109.03 -0.000346 0.26 109.29
42. A(H 14,C 3,H 15) 104.80 0.000074 -0.49 104.31
43. A(C 5,C 4,H 16) 119.44 -0.000322 0.50 119.94
44. A(C 3,C 4,H 16) 117.55 0.000686 -0.10 117.45
45. A(C 3,C 4,C 5) 122.99 -0.000368 -0.40 122.59
46. A(C 4,C 5,H 17) 119.43 -0.000701 -0.04 119.39
47. A(C 4,C 5,C 6) 122.41 0.000203 0.34 122.76
48. A(C 6,C 5,H 17) 118.15 0.000497 -0.30 117.85
49. A(C 7,C 6,H 18) 109.69 0.000064 0.05 109.74
50. A(C 5,C 6,H 18) 110.90 -0.000052 -0.32 110.58
51. A(H 18,C 6,H 19) 106.13 0.000756 -1.94 104.19
52. A(C 5,C 6,C 7) 111.74 -0.000686 1.53 113.27
53. A(C 7,C 6,H 19) 108.84 -0.000085 0.64 109.48
54. A(C 5,C 6,H 19) 109.36 0.000077 -0.05 109.31
55. A(C 6,C 7,C 8) 109.18 -0.000678 -0.32 108.86
56. A(C 2,C 7,C 8) 116.16 0.001496 -1.60 114.56
57. A(C 2,C 7,C 6) 107.74 -0.000015 0.84 108.58
58. A(C 8,C 7,H 20) 107.43 -0.001734 0.87 108.30
59. A(C 6,C 7,H 20) 107.58 0.000335 1.02 108.60
60. A(C 2,C 7,H 20) 108.46 0.000555 -0.56 107.90
61. A(C 7,C 8,C 9) 125.29 -0.000006 0.31 125.60
62. A(C 9,C 8,H 21) 118.85 -0.000272 -0.14 118.70
63. A(C 7,C 8,H 21) 115.79 0.000276 -0.21 115.58
64. A(H 22,C 9,H 23) 118.24 0.002017 -1.56 116.68
65. A(C 8,C 9,H 23) 121.22 -0.000734 0.66 121.88
66. A(C 8,C 9,H 22) 120.54 -0.001283 0.90 121.43
67. D(C 2,C 1,C 0,H 10) -178.56 -0.000322 0.65 -177.91
68. D(C 2,C 1,C 0,H 11) 1.77 -0.000525 1.09 2.86
69. D(H 12,C 1,C 0,H 11) 179.62 -0.000129 0.30 179.91
70. D(H 12,C 1,C 0,H 10) -0.72 0.000074 -0.14 -0.85
71. D(C 3,C 2,C 1,H 12) -58.02 0.000683 -2.14 -60.16
72. D(C 3,C 2,C 1,C 0) 119.90 0.001044 -2.89 117.01
73. D(H 13,C 2,C 1,C 0) -126.96 -0.000419 -1.56 -128.53
74. D(C 7,C 2,C 1,H 12) 175.87 0.000216 -1.86 174.01
75. D(C 7,C 2,C 1,C 0) -6.22 0.000577 -2.62 -8.83
76. D(H 14,C 3,C 2,C 7) -166.32 0.000281 0.11 -166.21
77. D(H 14,C 3,C 2,C 1) 61.75 -0.001388 1.67 63.43
78. D(C 4,C 3,C 2,H 13) 71.16 -0.000049 0.71 71.87
79. D(C 4,C 3,C 2,C 7) -43.09 0.000112 0.02 -43.07
80. D(H 14,C 3,C 2,H 13) -52.07 0.000120 0.80 -51.27
81. D(C 4,C 3,C 2,C 1) -175.01 -0.001558 1.58 -173.43
82. D(H 16,C 4,C 3,H 14) -48.11 -0.000410 1.80 -46.31
83. D(H 16,C 4,C 3,C 2) -170.76 -0.000276 1.50 -169.26
84. D(C 5,C 4,C 3,H 15) -111.59 -0.000344 0.36 -111.23
85. D(C 5,C 4,C 3,H 14) 133.57 -0.000263 1.32 134.90
86. D(C 5,C 4,C 3,C 2) 10.92 -0.000129 1.02 11.94
87. D(H 17,C 5,C 4,H 16) 1.76 0.000018 -0.10 1.66
88. D(C 6,C 5,C 4,H 16) -177.91 0.000163 0.05 -177.86
89. D(H 17,C 5,C 4,C 3) -179.95 -0.000116 0.36 -179.59
90. D(C 6,C 5,C 4,C 3) 0.38 0.000029 0.51 0.89
91. D(H 19,C 6,C 5,C 4) -99.06 0.000911 -4.35 -103.41
92. D(H 18,C 6,C 5,H 17) -35.44 0.000119 -1.59 -37.03
93. D(H 18,C 6,C 5,C 4) 144.23 -0.000028 -1.74 142.49
94. D(C 7,C 6,C 5,H 17) -158.17 0.000561 -2.51 -160.67
95. D(C 7,C 6,C 5,C 4) 21.51 0.000414 -2.66 18.85
96. D(C 6,C 7,C 2,C 3) 63.97 0.000274 -2.67 61.30
97. D(C 6,C 7,C 2,C 1) -170.06 0.000689 -3.43 -173.50
98. D(C 8,C 7,C 6,H 19) -58.99 -0.002218 6.71 -52.28
99. D(C 8,C 7,C 6,H 18) 56.72 -0.001326 4.79 61.52
100. D(C 2,C 7,C 6,H 19) 67.98 -0.000809 5.08 73.05
101. D(C 2,C 7,C 6,H 18) -176.31 0.000083 3.16 -173.15
102. D(C 2,C 7,C 6,C 5) -52.90 -0.000413 3.83 -49.07
103. D(C 8,C 7,C 2,H 13) 73.33 0.001262 -5.07 68.27
104. D(C 8,C 7,C 6,C 5) -179.86 -0.001821 5.46 -174.40
105. D(C 8,C 7,C 2,C 3) -173.26 0.000413 -3.51 -176.77
106. D(C 8,C 7,C 2,C 1) -47.29 0.000828 -4.28 -51.56
107. D(C 6,C 7,C 2,H 13) -49.44 0.001123 -4.22 -53.67
108. D(H 21,C 8,C 7,C 6) 67.91 -0.000314 3.43 71.34
109. D(H 21,C 8,C 7,C 2) -54.11 -0.000827 3.73 -50.38
110. D(C 9,C 8,C 7,H 20) 7.42 -0.001174 5.51 12.93
111. D(C 9,C 8,C 7,C 6) -108.97 -0.000271 4.02 -104.95
112. D(C 9,C 8,C 7,C 2) 129.01 -0.000784 4.32 133.33
113. D(H 23,C 9,C 8,H 21) 0.35 -0.000037 0.29 0.64
114. D(H 23,C 9,C 8,C 7) 177.14 -0.000066 -0.31 176.83
115. D(H 22,C 9,C 8,H 21) -179.59 0.000067 0.03 -179.56
116. D(H 22,C 9,C 8,C 7) -2.80 0.000039 -0.57 -3.37
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.081 %)
Internal coordinates : 0.000 s ( 1.374 %)
B/P matrices and projection : 0.002 s (35.248 %)
Hessian update/contruction : 0.000 s ( 6.306 %)
Making the step : 0.001 s (21.284 %)
Converting the step to Cartesian: 0.000 s ( 2.410 %)
Storing new data : 0.000 s ( 0.541 %)
Checking convergence : 0.000 s ( 0.631 %)
Final printing : 0.001 s (31.126 %)
Total time : 0.004 s
Time for energy+gradient : 5.150 s
Time for complete geometry iter : 5.781 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.635658 0.852241 -0.087960
C 1.989568 -0.201872 0.443954
C 0.533437 -0.587826 0.324608
C 0.441260 -1.954725 -0.398107
C -0.963817 -2.384395 -0.722692
C -2.019110 -1.549287 -0.625978
C -1.881586 -0.108063 -0.202649
C -0.439977 0.430792 -0.341973
C -0.380841 1.823191 0.231800
C -0.316449 2.960608 -0.480362
H 3.718793 0.973255 0.068077
H 2.117335 1.624080 -0.675743
H 2.581380 -0.937391 1.021785
H 0.157025 -0.752532 1.362782
H 0.936910 -2.734007 0.223674
H 1.046671 -1.923157 -1.334995
H -1.111426 -3.420692 -1.070474
H -3.028530 -1.920876 -0.871180
H -2.581470 0.536521 -0.776491
H -2.217774 -0.001363 0.856908
H -0.185795 0.488118 -1.424260
H -0.457386 1.889692 1.334969
H -0.246633 2.946893 -1.582263
H -0.327242 3.950797 0.002365
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.980672 1.610502 -0.166220
1 C 6.0000 0 12.011 3.759738 -0.381484 0.838951
2 C 6.0000 0 12.011 1.008049 -1.110830 0.613420
3 C 6.0000 0 12.011 0.833861 -3.693894 -0.752312
4 C 6.0000 0 12.011 -1.821350 -4.505853 -1.365690
5 C 6.0000 0 12.011 -3.815566 -2.927728 -1.182927
6 C 6.0000 0 12.011 -3.555683 -0.204209 -0.382950
7 C 6.0000 0 12.011 -0.831437 0.814079 -0.646236
8 C 6.0000 0 12.011 -0.719685 3.445332 0.438038
9 C 6.0000 0 12.011 -0.598001 5.594738 -0.907752
10 H 1.0000 0 1.008 7.027500 1.839185 0.128646
11 H 1.0000 0 1.008 4.001183 3.069067 -1.276970
12 H 1.0000 0 1.008 4.878102 -1.771412 1.930894
13 H 1.0000 0 1.008 0.296735 -1.422079 2.575285
14 H 1.0000 0 1.008 1.770504 -5.166525 0.422683
15 H 1.0000 0 1.008 1.977922 -3.634240 -2.522776
16 H 1.0000 0 1.008 -2.100292 -6.464172 -2.022902
17 H 1.0000 0 1.008 -5.723093 -3.629930 -1.646292
18 H 1.0000 0 1.008 -4.878272 1.013877 -1.467355
19 H 1.0000 0 1.008 -4.190985 -0.002575 1.619321
20 H 1.0000 0 1.008 -0.351102 0.922409 -2.691462
21 H 1.0000 0 1.008 -0.864333 3.571000 2.522727
22 H 1.0000 0 1.008 -0.466069 5.568820 -2.990044
23 H 1.0000 0 1.008 -0.618397 7.465923 0.004469
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.345926934286 0.00000000 0.00000000
C 2 1 0 1.511132197095 129.15206560 0.00000000
C 3 2 1 1.548943147397 108.63766732 116.99463094
C 4 3 2 1.504730969185 114.09192648 186.59230498
C 5 4 3 1.349223271784 122.55758741 11.94058927
C 6 5 4 1.508392251590 122.69722990 0.85461075
C 7 6 5 1.545319572282 113.13658286 18.80470745
C 8 7 6 1.507145367614 108.93124804 185.60648475
C 9 8 7 1.343516496329 125.60697912 255.01740817
H 1 2 3 1.100987080996 120.15383415 182.09796528
H 1 2 3 1.099947178048 122.31335343 2.86616392
H 2 1 3 1.106851005766 118.04012819 177.04219942
H 3 2 1 1.116521091059 106.80403614 231.48261544
H 4 3 2 1.113356148848 109.30574470 63.43179215
H 4 3 2 1.115920892566 109.54094312 309.71490797
H 5 4 3 1.103019953840 117.46760387 190.70501493
H 6 5 4 1.103236468111 119.42147157 180.36755287
H 7 6 5 1.111134666125 110.60429458 142.46098881
H 7 6 5 1.116721415680 109.27659226 256.58587723
H 8 7 6 1.113211340784 108.57947465 67.89345233
H 9 8 7 1.107819958116 115.58507971 71.30849104
H 10 9 8 1.104196320946 121.43198662 356.62921797
H 10 9 8 1.101642216190 121.88427338 176.82768433
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.543433302068 0.00000000 0.00000000
C 2 1 0 2.855626004660 129.15206560 0.00000000
C 3 2 1 2.927078345594 108.63766732 116.99463094
C 4 3 2 2.843529436990 114.09192648 186.59230498
C 5 4 3 2.549662477185 122.55758741 11.94058927
C 6 5 4 2.850448258035 122.69722990 0.85461075
C 7 6 5 2.920230781001 113.13658286 18.80470745
C 8 7 6 2.848091988798 108.93124804 185.60648475
C 9 8 7 2.538878234468 125.60697912 255.01740817
H 1 2 3 2.080564060068 120.15383415 182.09796528
H 1 2 3 2.078598928290 122.31335343 2.86616392
H 2 1 3 2.091645271954 118.04012819 177.04219942
H 3 2 1 2.109919084848 106.80403614 231.48261544
H 4 3 2 2.103938210841 109.30574470 63.43179215
H 4 3 2 2.108784874071 109.54094312 309.71490797
H 5 4 3 2.084405633008 117.46760387 190.70501493
H 6 5 4 2.084814785684 119.42147157 180.36755287
H 7 6 5 2.099740216883 110.60429458 142.46098881
H 7 6 5 2.110297643521 109.27659226 256.58587723
H 8 7 6 2.103664563256 108.57947465 67.89345233
H 9 8 7 2.093476326531 115.58507971 71.30849104
H 10 9 8 2.086628644671 121.43198662 356.62921797
H 10 9 8 2.081802086166 121.88427338 176.82768433
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4866
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12238
la=0 lb=0: 1603 shell pairs
la=1 lb=0: 1826 shell pairs
la=1 lb=1: 545 shell pairs
la=2 lb=0: 534 shell pairs
la=2 lb=1: 308 shell pairs
la=2 lb=2: 50 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.84
MB left = 4086.16
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 509.547056516319 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.869e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104501
Total number of batches ... 1644
Average number of points per batch ... 63
Average number of grid points per atom ... 4354
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6042758651074678 0.00e+00 9.85e-04 6.61e-03 2.89e-02 0.700 0.1
2 -388.6068366350520478 -2.56e-03 9.32e-04 6.02e-03 2.27e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6088227326800393 -1.99e-03 7.34e-04 4.76e-03 1.67e-02 0.700 0.1
4 -388.6102351738542779 -1.41e-03 1.82e-03 1.17e-02 1.20e-02 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6135425098396468 -3.31e-03 6.96e-05 3.39e-04 3.58e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6135445882900399 -2.08e-06 5.63e-05 2.77e-04 8.43e-05 0.1
7 -388.6135450227042725 -4.34e-07 2.76e-05 2.66e-04 5.60e-05 0.1
8 -388.6135449825606543 4.01e-08 1.94e-05 2.00e-04 9.12e-05 0.1
9 -388.6135451077136054 -1.25e-07 1.46e-05 1.05e-04 2.71e-05 0.1
10 -388.6135451023291694 5.38e-09 8.92e-06 6.20e-05 1.80e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61354513659950 Eh -10574.71217 eV
Components:
Nuclear Repulsion : 509.54705651631895 Eh 13865.48032 eV
Electronic Energy : -898.16060165291844 Eh -24440.19249 eV
One Electron Energy: -1533.30886549343086 Eh -41723.45541 eV
Two Electron Energy: 635.14826384051241 Eh 17283.26292 eV
Virial components:
Potential Energy : -772.42924499360663 Eh -21018.86833 eV
Kinetic Energy : 383.81569985700713 Eh 10444.15616 eV
Virial Ratio : 2.01250038828891
DFT components:
N(Alpha) : 37.000018879670 electrons
N(Beta) : 37.000018879670 electrons
N(Total) : 74.000037759341 electrons
E(X) : -56.300363350768 Eh
E(C) : -2.428149456049 Eh
E(XC) : -58.728512806817 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.3844e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.2050e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.9190e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.5809e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7963e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.6892e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025278594
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.638823730493
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000697793 0.000151371 -0.000005952
2 C : 0.000587752 -0.000091945 0.000195224
3 C : 0.000170680 -0.000187636 0.000167642
4 C : 0.000163457 -0.000477353 -0.000067624
5 C : -0.000164935 -0.000494723 -0.000150405
6 C : -0.000456692 -0.000273246 -0.000114064
7 C : -0.000501400 0.000015706 0.000020793
8 C : -0.000169006 0.000140154 -0.000041789
9 C : -0.000183893 0.000540760 0.000118845
10 C : -0.000120457 0.000644649 -0.000113167
11 H : 0.000113797 0.000029191 -0.000000247
12 H : 0.000165532 0.000042513 -0.000014243
13 H : 0.000125756 -0.000011873 0.000059123
14 H : 0.000044317 -0.000051520 0.000102835
15 H : 0.000046667 -0.000138260 0.000011554
16 H : 0.000051493 -0.000132669 -0.000071470
17 H : -0.000032394 -0.000116218 -0.000040245
18 H : -0.000110723 -0.000058200 -0.000028883
19 H : -0.000150910 0.000007080 -0.000032898
20 H : -0.000146608 0.000003554 0.000049485
21 H : -0.000044691 0.000059211 -0.000070623
22 H : -0.000049988 0.000146564 0.000086082
23 H : -0.000019908 0.000144451 -0.000058459
24 H : -0.000015638 0.000108439 -0.000001516
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 ... 0.0017925713
RMS gradient ... 0.0002112566
MAX gradient ... 0.0006977929
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001950743 0.002262647 -0.000110759
2 C : 0.001013864 -0.000837798 0.000658572
3 C : 0.001744791 -0.002748615 0.001986859
4 C : -0.000232616 0.002325619 0.000298223
5 C : 0.000691214 -0.004228662 -0.000180020
6 C : -0.001852594 0.000657340 -0.000047047
7 C : 0.002505277 0.002825746 0.001080986
8 C : -0.004517841 0.000646128 -0.002130646
9 C : -0.000074271 0.000944641 -0.002424833
10 C : 0.000589289 -0.000982101 0.001098514
11 H : -0.000201891 -0.000506538 0.000431652
12 H : -0.000511282 0.000026150 -0.000327189
13 H : -0.000468854 -0.000386088 -0.000397413
14 H : 0.000161374 -0.000159778 -0.000319777
15 H : 0.000019128 -0.000246434 -0.000159045
16 H : 0.000152269 -0.000823384 -0.000137390
17 H : 0.000078574 0.000217679 -0.000372402
18 H : 0.000325413 -0.000491881 -0.000462456
19 H : -0.000954353 0.000264554 0.001252068
20 H : -0.000724989 -0.000530276 -0.000040040
21 H : 0.000839541 0.000456221 0.000497914
22 H : -0.000551165 0.000418279 0.000329746
23 H : 0.000057913 0.000372953 -0.000292737
24 H : -0.000039534 0.000523596 -0.000232780
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000975218 -0.0002647689 -0.0003996998
Norm of the Cartesian gradient ... 0.0105975651
RMS gradient ... 0.0012489350
MAX gradient ... 0.0045178412
-------
TIMINGS
-------
Total SCF gradient time .... 0.736 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.044 sec ( 6.0%)
RI-J Coulomb gradient .... 0.145 sec ( 19.7%)
XC gradient .... 0.512 sec ( 69.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.638823730 Eh
Current gradient norm .... 0.010597565 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 .... 0.967255059
Lowest eigenvalues of augmented Hessian:
-0.000777727 0.008303642 0.015060324 0.017335779 0.020220288
Length of the computed step .... 0.262398552
The final length of the internal step .... 0.262398552
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0243630939
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0720614797 RMS(Int)= 0.5836292687
Iter 5: RMS(Cart)= 0.0000000219 RMS(Int)= 0.0000000124
done
Storing new coordinates .... done
The predicted energy change is .... -0.000415638
Previously predicted energy change .... -0.001242960
Actually observed energy change .... -0.001476908
Ratio of predicted to observed change .... 1.188219177
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0014769084 0.0000050000 NO
RMS gradient 0.0007773706 0.0001000000 NO
MAX gradient 0.0045426715 0.0003000000 NO
RMS step 0.0243630939 0.0020000000 NO
MAX step 0.0745401316 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0049 Max(Angles) 1.02
Max(Dihed) 4.27 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) 1.3459 0.002005 -0.0023 1.3437
2. B(C 2,C 1) 1.5111 0.001883 -0.0023 1.5089
3. B(C 3,C 2) 1.5489 0.000402 -0.0037 1.5453
4. B(C 4,C 3) 1.5047 0.000716 -0.0018 1.5029
5. B(C 5,C 4) 1.3492 0.002329 -0.0030 1.3462
6. B(C 6,C 5) 1.5084 0.002466 -0.0049 1.5035
7. B(C 7,C 2) 1.5587 0.004543 -0.0048 1.5539
8. B(C 7,C 6) 1.5453 -0.000235 -0.0016 1.5437
9. B(C 8,C 7) 1.5071 0.000597 -0.0012 1.5060
10. B(C 9,C 8) 1.3435 -0.000349 -0.0001 1.3434
11. B(H 10,C 0) 1.1010 -0.000194 0.0003 1.1013
12. B(H 11,C 0) 1.0999 0.000440 -0.0010 1.0990
13. B(H 12,C 1) 1.1069 -0.000205 0.0005 1.1074
14. B(H 13,C 2) 1.1165 -0.000330 0.0009 1.1174
15. B(H 14,C 3) 1.1134 0.000093 0.0000 1.1134
16. B(H 15,C 3) 1.1159 0.000176 -0.0003 1.1156
17. B(H 16,C 4) 1.1030 -0.000097 -0.0000 1.1030
18. B(H 17,C 5) 1.1032 -0.000030 0.0002 1.1034
19. B(H 18,C 6) 1.1111 0.000105 0.0001 1.1113
20. B(H 19,C 6) 1.1167 0.000132 0.0002 1.1169
21. B(H 20,C 7) 1.1132 -0.000270 0.0007 1.1140
22. B(H 21,C 8) 1.1078 0.000392 -0.0009 1.1069
23. B(H 22,C 9) 1.1042 0.000291 -0.0005 1.1037
24. B(H 23,C 9) 1.1016 0.000369 -0.0007 1.1009
25. A(C 1,C 0,H 11) 122.31 -0.000089 -0.32 121.99
26. A(H 10,C 0,H 11) 117.53 0.000719 0.15 117.68
27. A(C 1,C 0,H 10) 120.15 -0.000630 0.17 120.32
28. A(C 0,C 1,H 12) 118.04 -0.000217 0.32 118.36
29. A(C 2,C 1,H 12) 112.75 -0.001341 0.28 113.03
30. A(C 0,C 1,C 2) 129.15 0.001564 -0.61 128.54
31. A(C 3,C 2,H 13) 106.48 -0.000050 0.48 106.95
32. A(C 1,C 2,C 3) 108.64 -0.000120 -0.19 108.45
33. A(C 1,C 2,H 13) 106.80 -0.000518 0.27 107.08
34. A(C 7,C 2,H 13) 106.47 0.000126 -0.08 106.39
35. A(C 3,C 2,C 7) 109.88 -0.000367 0.59 110.47
36. A(C 1,C 2,C 7) 117.95 0.000854 -0.93 117.02
37. A(C 2,C 3,C 4) 114.09 0.001104 -0.06 114.03
38. A(C 2,C 3,H 15) 109.54 0.000445 -0.08 109.46
39. A(C 4,C 3,H 15) 109.49 -0.000346 -0.01 109.47
40. A(C 4,C 3,H 14) 109.65 -0.000706 -0.00 109.65
41. A(C 2,C 3,H 14) 109.31 -0.000195 0.09 109.40
42. A(H 14,C 3,H 15) 104.31 -0.000442 0.03 104.34
43. A(C 5,C 4,H 16) 119.96 0.000577 0.06 120.03
44. A(C 3,C 4,H 16) 117.47 0.000563 -0.15 117.32
45. A(C 3,C 4,C 5) 122.56 -0.001145 0.10 122.65
46. A(C 4,C 5,H 17) 119.42 -0.000973 0.12 119.54
47. A(C 4,C 5,C 6) 122.70 0.000568 0.15 122.85
48. A(C 6,C 5,H 17) 117.88 0.000406 -0.27 117.61
49. A(C 7,C 6,H 18) 109.80 0.000317 -0.26 109.54
50. A(C 5,C 6,H 18) 110.60 -0.000086 -0.28 110.33
51. A(H 18,C 6,H 19) 104.18 -0.000697 -0.44 103.74
52. A(C 5,C 6,C 7) 113.14 -0.000111 0.76 113.89
53. A(C 7,C 6,H 19) 109.46 0.000949 -0.07 109.38
54. A(C 5,C 6,H 19) 109.28 -0.000407 0.15 109.42
55. A(C 6,C 7,C 8) 108.93 -0.000224 -0.27 108.66
56. A(C 2,C 7,C 8) 114.61 0.000921 -1.02 113.59
57. A(C 2,C 7,C 6) 108.43 -0.000349 0.65 109.09
58. A(C 8,C 7,H 20) 108.28 -0.000973 0.58 108.85
59. A(C 6,C 7,H 20) 108.58 0.001274 0.00 108.58
60. A(C 2,C 7,H 20) 107.87 -0.000591 0.07 107.93
61. A(C 7,C 8,C 9) 125.61 0.000428 0.04 125.64
62. A(C 9,C 8,H 21) 118.71 -0.000578 0.06 118.77
63. A(C 7,C 8,H 21) 115.59 0.000155 -0.11 115.47
64. A(H 22,C 9,H 23) 116.68 -0.000564 -0.39 116.29
65. A(C 8,C 9,H 23) 121.88 0.000343 0.15 122.03
66. A(C 8,C 9,H 22) 121.43 0.000221 0.25 121.68
67. D(C 2,C 1,C 0,H 10) -177.90 -0.000180 0.50 -177.40
68. D(C 2,C 1,C 0,H 11) 2.87 -0.000215 0.67 3.53
69. D(H 12,C 1,C 0,H 11) 179.91 -0.000085 0.18 180.09
70. D(H 12,C 1,C 0,H 10) -0.86 -0.000051 0.02 -0.84
71. D(C 3,C 2,C 1,H 12) -60.17 0.000377 -2.02 -62.20
72. D(C 3,C 2,C 1,C 0) 116.99 0.000523 -2.48 114.51
73. D(H 13,C 2,C 1,C 0) -128.52 0.000144 -1.87 -130.39
74. D(C 7,C 2,C 1,H 12) 174.01 0.000311 -1.92 172.09
75. D(C 7,C 2,C 1,C 0) -8.82 0.000457 -2.38 -11.20
76. D(H 14,C 3,C 2,C 7) -166.19 0.000215 -0.11 -166.29
77. D(H 14,C 3,C 2,C 1) 63.43 -0.000529 0.80 64.24
78. D(C 4,C 3,C 2,H 13) 71.89 -0.000131 0.35 72.24
79. D(C 4,C 3,C 2,C 7) -43.03 -0.000071 -0.08 -43.11
80. D(H 14,C 3,C 2,H 13) -51.27 0.000155 0.33 -50.94
81. D(C 4,C 3,C 2,C 1) -173.41 -0.000815 0.83 -172.58
82. D(H 16,C 4,C 3,H 14) -46.32 -0.000025 1.34 -44.99
83. D(H 16,C 4,C 3,C 2) -169.29 -0.000020 1.28 -168.02
84. D(C 5,C 4,C 3,H 15) -111.21 -0.000894 0.86 -110.36
85. D(C 5,C 4,C 3,H 14) 134.91 0.000208 0.77 135.69
86. D(C 5,C 4,C 3,C 2) 11.94 0.000213 0.71 12.65
87. D(H 17,C 5,C 4,H 16) 1.63 0.000385 -0.23 1.40
88. D(C 6,C 5,C 4,H 16) -177.88 0.000348 -0.27 -178.15
89. D(H 17,C 5,C 4,C 3) -179.63 0.000146 0.33 -179.30
90. D(C 6,C 5,C 4,C 3) 0.85 0.000109 0.29 1.15
91. D(H 19,C 6,C 5,C 4) -103.41 -0.000367 -2.51 -105.92
92. D(H 18,C 6,C 5,H 17) -37.06 0.000720 -2.00 -39.06
93. D(H 18,C 6,C 5,C 4) 142.46 0.000749 -1.96 140.50
94. D(C 7,C 6,C 5,H 17) -160.72 0.000451 -2.04 -162.75
95. D(C 7,C 6,C 5,C 4) 18.80 0.000481 -2.00 16.81
96. D(C 6,C 7,C 2,C 3) 61.28 0.000149 -1.64 59.65
97. D(C 6,C 7,C 2,C 1) -173.51 0.000347 -2.12 -175.63
98. D(C 8,C 7,C 6,H 19) -52.27 -0.000837 4.27 -48.00
99. D(C 8,C 7,C 6,H 18) 61.51 -0.000976 3.56 65.07
100. D(C 2,C 7,C 6,H 19) 73.06 -0.000069 3.27 76.33
101. D(C 2,C 7,C 6,H 18) -173.15 -0.000207 2.56 -170.60
102. D(C 2,C 7,C 6,C 5) -49.06 -0.000159 2.60 -46.46
103. D(C 8,C 7,C 2,H 13) 68.29 0.000396 -2.97 65.32
104. D(C 8,C 7,C 6,C 5) -174.39 -0.000928 3.60 -170.79
105. D(C 8,C 7,C 2,C 3) -176.79 0.000224 -2.17 -178.96
106. D(C 8,C 7,C 2,C 1) -51.59 0.000421 -2.65 -54.24
107. D(C 6,C 7,C 2,H 13) -53.64 0.000321 -2.44 -56.08
108. D(H 21,C 8,C 7,C 6) 71.31 -0.000595 3.46 74.76
109. D(H 21,C 8,C 7,C 2) -50.34 -0.000606 3.52 -46.82
110. D(C 9,C 8,C 7,H 20) 12.92 0.000186 3.78 16.70
111. D(C 9,C 8,C 7,C 6) -104.98 -0.000664 3.58 -101.40
112. D(C 9,C 8,C 7,C 2) 133.37 -0.000675 3.64 137.01
113. D(H 23,C 9,C 8,H 21) 0.64 -0.000110 0.13 0.77
114. D(H 23,C 9,C 8,C 7) 176.83 -0.000013 0.00 176.83
115. D(H 22,C 9,C 8,H 21) -179.56 -0.000071 -0.00 -179.56
116. D(H 22,C 9,C 8,C 7) -3.37 0.000026 -0.13 -3.50
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.958 %)
Internal coordinates : 0.000 s ( 1.365 %)
B/P matrices and projection : 0.003 s (70.395 %)
Hessian update/contruction : 0.000 s ( 4.910 %)
Making the step : 0.001 s (14.242 %)
Converting the step to Cartesian: 0.000 s ( 1.569 %)
Storing new data : 0.000 s ( 0.448 %)
Checking convergence : 0.000 s ( 0.428 %)
Final printing : 0.000 s ( 5.685 %)
Total time : 0.005 s
Time for energy+gradient : 5.011 s
Time for complete geometry iter : 5.630 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.628286 0.823191 -0.151359
C 1.987899 -0.199392 0.439942
C 0.533411 -0.586149 0.332277
C 0.442680 -1.960441 -0.368564
C -0.960169 -2.386645 -0.699734
C -2.008078 -1.543542 -0.640212
C -1.867478 -0.095357 -0.261786
C -0.420208 0.433943 -0.349116
C -0.370909 1.808796 0.263551
C -0.349614 2.968017 -0.415090
H 3.712349 0.956534 -0.010168
H 2.100215 1.559096 -0.773720
H 2.579291 -0.904872 1.055476
H 0.153169 -0.725726 1.373731
H 0.928606 -2.733320 0.268716
H 1.056448 -1.944232 -1.300018
H -1.110896 -3.433663 -1.012257
H -3.018863 -1.913271 -0.883352
H -2.533177 0.535119 -0.889672
H -2.256410 0.057864 0.773914
H -0.133262 0.507673 -1.422946
H -0.418075 1.839365 1.369043
H -0.310190 2.993469 -1.517792
H -0.365025 3.943545 0.094931
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.966741 1.555605 -0.286027
1 C 6.0000 0 12.011 3.756584 -0.376797 0.831370
2 C 6.0000 0 12.011 1.008000 -1.107662 0.627912
3 C 6.0000 0 12.011 0.836543 -3.704696 -0.696485
4 C 6.0000 0 12.011 -1.814457 -4.510106 -1.322306
5 C 6.0000 0 12.011 -3.794717 -2.916873 -1.209826
6 C 6.0000 0 12.011 -3.529022 -0.180198 -0.494703
7 C 6.0000 0 12.011 -0.794077 0.820034 -0.659734
8 C 6.0000 0 12.011 -0.700917 3.418129 0.498040
9 C 6.0000 0 12.011 -0.660674 5.608739 -0.784407
10 H 1.0000 0 1.008 7.015322 1.807587 -0.019215
11 H 1.0000 0 1.008 3.968832 2.946264 -1.462119
12 H 1.0000 0 1.008 4.874154 -1.709960 1.994561
13 H 1.0000 0 1.008 0.289448 -1.371423 2.595976
14 H 1.0000 0 1.008 1.754811 -5.165226 0.507799
15 H 1.0000 0 1.008 1.996397 -3.674066 -2.456678
16 H 1.0000 0 1.008 -2.099289 -6.488682 -1.912888
17 H 1.0000 0 1.008 -5.704825 -3.615558 -1.669292
18 H 1.0000 0 1.008 -4.787011 1.011229 -1.681236
19 H 1.0000 0 1.008 -4.263996 0.109346 1.462486
20 H 1.0000 0 1.008 -0.251829 0.959362 -2.688979
21 H 1.0000 0 1.008 -0.790047 3.475896 2.587116
22 H 1.0000 0 1.008 -0.586174 5.656837 -2.868211
23 H 1.0000 0 1.008 -0.689796 7.452219 0.179393
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343654904388 0.00000000 0.00000000
C 2 1 0 1.508876489832 128.54234981 0.00000000
C 3 2 1 1.545343559430 108.47592623 114.50973729
C 4 3 2 1.503099762398 114.00914514 187.43121875
C 5 4 3 1.346283110823 122.62542032 12.65836207
C 6 5 4 1.503401738318 122.79118827 1.13300438
C 7 6 5 1.543494976892 113.81453879 16.79445929
C 8 7 6 1.505992055955 108.70757928 189.21142174
C 9 8 7 1.343428819013 125.64453387 258.57753637
H 1 2 3 1.101320643562 120.32198722 182.59916608
H 1 2 3 1.098975553515 121.99335117 3.53123502
H 2 1 3 1.107397547486 118.35394314 176.56160883
H 3 2 1 1.117449124635 107.06912653 229.61139370
H 4 3 2 1.113369443543 109.39804582 64.23468678
H 4 3 2 1.115607552886 109.47728501 310.45159380
H 5 4 3 1.103011380222 117.33020732 191.96620107
H 6 5 4 1.103404820224 119.56768307 180.68652445
H 7 6 5 1.111259006135 110.38140393 140.49236761
H 7 6 5 1.116878964728 109.45089078 254.06550056
H 8 7 6 1.113950037742 108.58872964 70.91581427
H 9 8 7 1.106919091343 115.47467076 74.74787506
H 10 9 8 1.103699401213 121.67936239 356.49789522
H 10 9 8 1.100915074656 122.02973954 176.82827133
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539139787794 0.00000000 0.00000000
C 2 1 0 2.851363335696 128.54234981 0.00000000
C 3 2 1 2.920276110142 108.47592623 114.50973729
C 4 3 2 2.840446902895 114.00914514 187.43121875
C 5 4 3 2.544106378180 122.62542032 12.65836207
C 6 5 4 2.841017554682 122.79118827 1.13300438
C 7 6 5 2.916782795410 113.81453879 16.79445929
C 8 7 6 2.845912545616 108.70757928 189.21142174
C 9 8 7 2.538712548353 125.64453387 258.57753637
H 1 2 3 2.081194401965 120.32198722 182.59916608
H 1 2 3 2.076762824019 121.99335117 3.53123502
H 2 1 3 2.092678086124 118.35394314 176.56160883
H 3 2 1 2.111672814149 107.06912653 229.61139370
H 4 3 2 2.103963334173 109.39804582 64.23468678
H 4 3 2 2.108192747888 109.47728501 310.45159380
H 5 4 3 2.084389431219 117.33020732 191.96620107
H 6 5 4 2.085132925072 119.56768307 180.68652445
H 7 6 5 2.099975185448 110.38140393 140.49236761
H 7 6 5 2.110595368073 109.45089078 254.06550056
H 8 7 6 2.105060498204 108.58872964 70.91581427
H 9 8 7 2.091773935047 115.47467076 74.74787506
H 10 9 8 2.085689602466 121.67936239 356.49789522
H 10 9 8 2.080427987805 122.02973954 176.82827133
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4871
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12258
la=0 lb=0: 1603 shell pairs
la=1 lb=0: 1826 shell pairs
la=1 lb=1: 544 shell pairs
la=2 lb=0: 536 shell pairs
la=2 lb=1: 310 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.85
MB left = 4086.15
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 510.443118691613 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.641e-04
Time for diagonalization ... 0.004 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.005 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104496
Total number of batches ... 1644
Average number of points per batch ... 63
Average number of grid points per atom ... 4354
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6092763018826872 0.00e+00 7.12e-04 5.22e-03 2.22e-02 0.700 0.1
2 -388.6105683491609852 -1.29e-03 6.80e-04 5.12e-03 1.75e-02 0.700 0.1
***Turning on AO-DIIS***
3 -388.6115786258679918 -1.01e-03 5.38e-04 4.07e-03 1.29e-02 0.700 0.1
4 -388.6122988048174420 -7.20e-04 1.34e-03 1.01e-02 9.22e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6139858636458939 -1.69e-03 5.21e-05 2.41e-04 2.81e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6139871580497811 -1.29e-06 4.41e-05 2.13e-04 6.13e-05 0.1
7 -388.6139874201717248 -2.62e-07 2.31e-05 2.22e-04 5.22e-05 0.1
8 -388.6139874048061529 1.54e-08 1.66e-05 1.60e-04 7.02e-05 0.1
9 -388.6139874856315828 -8.08e-08 1.24e-05 8.45e-05 2.36e-05 0.1
10 -388.6139874864663852 -8.35e-10 7.68e-06 4.21e-05 1.55e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61398750970091 Eh -10574.72421 eV
Components:
Nuclear Repulsion : 510.44311869161345 Eh 13889.86341 eV
Electronic Energy : -899.05710620131435 Eh -24464.58762 eV
One Electron Energy: -1535.09419057210994 Eh -41772.03657 eV
Two Electron Energy: 636.03708437079558 Eh 17307.44896 eV
Virial components:
Potential Energy : -772.47391428886590 Eh -21020.08385 eV
Kinetic Energy : 383.85992677916505 Eh 10445.35964 eV
Virial Ratio : 2.01238488416966
DFT components:
N(Alpha) : 37.000026163453 electrons
N(Beta) : 37.000026163453 electrons
N(Total) : 74.000052326906 electrons
E(X) : -56.310870095898 Eh
E(C) : -2.429114785509 Eh
E(XC) : -58.739984881407 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 8.3480e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.2064e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.6839e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.8059e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5491e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.5316e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025351207
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639338716216
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000695700 0.000149663 -0.000030483
2 C : 0.000584851 -0.000087661 0.000191474
3 C : 0.000171421 -0.000182978 0.000170961
4 C : 0.000160677 -0.000482460 -0.000056452
5 C : -0.000168411 -0.000500183 -0.000143050
6 C : -0.000459369 -0.000275296 -0.000120149
7 C : -0.000503730 0.000017270 -0.000001621
8 C : -0.000160025 0.000143138 -0.000044581
9 C : -0.000181020 0.000536089 0.000133208
10 C : -0.000126454 0.000650063 -0.000091917
11 H : 0.000115609 0.000029619 -0.000003194
12 H : 0.000169266 0.000042053 -0.000021218
13 H : 0.000126932 -0.000011839 0.000060640
14 H : 0.000043964 -0.000049843 0.000104715
15 H : 0.000045247 -0.000139416 0.000015133
16 H : 0.000050766 -0.000134708 -0.000067664
17 H : -0.000032761 -0.000116918 -0.000037530
18 H : -0.000110494 -0.000057924 -0.000029207
19 H : -0.000150151 0.000006415 -0.000041528
20 H : -0.000147860 0.000003966 0.000043652
21 H : -0.000039820 0.000060444 -0.000070528
22 H : -0.000048498 0.000145340 0.000090442
23 H : -0.000020427 0.000146502 -0.000053051
24 H : -0.000015413 0.000108665 0.000001947
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 ... 0.0017948885
RMS gradient ... 0.0002115296
MAX gradient ... 0.0006957005
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000269904 0.000964886 -0.000214610
2 C : 0.000623766 0.001084003 -0.001073149
3 C : 0.001489951 -0.002987333 0.000784145
4 C : -0.000285871 0.003143536 0.000428754
5 C : -0.000826856 -0.001133174 -0.000068028
6 C : 0.000330744 0.000533475 0.000332076
7 C : 0.003856620 0.000432994 0.000102740
8 C : -0.004065900 0.001145470 -0.001387562
9 C : -0.000078383 -0.000598975 -0.000775605
10 C : 0.000210252 -0.001128113 0.001068264
11 H : 0.000126056 -0.000652219 0.000582729
12 H : -0.000588387 -0.000815854 0.000320296
13 H : -0.000452857 -0.000713683 0.000021946
14 H : 0.000013143 0.000406244 0.000325732
15 H : 0.000021359 -0.000325227 -0.000053427
16 H : 0.000010172 -0.000765759 -0.000037229
17 H : 0.000256336 0.000175338 -0.000137502
18 H : 0.000166965 -0.000324588 -0.000317948
19 H : -0.000946229 -0.000046720 0.001147280
20 H : -0.000733992 0.000087963 -0.000225050
21 H : 0.000993900 0.000075717 0.000050971
22 H : -0.000408793 0.000325652 -0.000127702
23 H : -0.000041701 0.000878170 0.000085353
24 H : 0.000059800 0.000238197 -0.000832475
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000359972 -0.0001040499 -0.0004364624
Norm of the Cartesian gradient ... 0.0087161904
RMS gradient ... 0.0010272129
MAX gradient ... 0.0040659000
-------
TIMINGS
-------
Total SCF gradient time .... 0.795 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.034 sec ( 4.3%)
RI-J Coulomb gradient .... 0.158 sec ( 19.9%)
XC gradient .... 0.568 sec ( 71.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.639338716 Eh
Current gradient norm .... 0.008716190 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 .... 0.988281813
Lowest eigenvalues of augmented Hessian:
-0.000289547 0.006320505 0.015070390 0.017523593 0.020578412
Length of the computed step .... 0.154450168
The final length of the internal step .... 0.154450168
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0143403381
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0361443237 RMS(Int)= 0.0143284664
done
Storing new coordinates .... done
The predicted energy change is .... -0.000148227
Previously predicted energy change .... -0.000415638
Actually observed energy change .... -0.000514986
Ratio of predicted to observed change .... 1.239025188
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0005149857 0.0000050000 NO
RMS gradient 0.0005107479 0.0001000000 NO
MAX gradient 0.0022518332 0.0003000000 NO
RMS step 0.0143403381 0.0020000000 NO
MAX step 0.0458823194 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0058 Max(Angles) 0.52
Max(Dihed) 2.63 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 -0.000768 -0.0006 1.3431
2. B(C 2,C 1) 1.5089 -0.000079 -0.0012 1.5076
3. B(C 3,C 2) 1.5453 -0.001327 0.0006 1.5460
4. B(C 4,C 3) 1.5031 -0.000117 -0.0009 1.5022
5. B(C 5,C 4) 1.3463 -0.000536 -0.0009 1.3454
6. B(C 6,C 5) 1.5034 0.000136 -0.0019 1.5015
7. B(C 7,C 2) 1.5538 0.002252 -0.0058 1.5480
8. B(C 7,C 6) 1.5435 -0.001718 0.0028 1.5463
9. B(C 8,C 7) 1.5060 -0.000506 0.0001 1.5061
10. B(C 9,C 8) 1.3434 -0.000172 0.0002 1.3436
11. B(H 10,C 0) 1.1013 0.000119 0.0001 1.1014
12. B(H 11,C 0) 1.0990 -0.000441 0.0003 1.0992
13. B(H 12,C 1) 1.1074 0.000223 -0.0000 1.1074
14. B(H 13,C 2) 1.1174 0.000247 0.0001 1.1176
15. B(H 14,C 3) 1.1134 0.000205 -0.0004 1.1130
16. B(H 15,C 3) 1.1156 0.000028 -0.0003 1.1154
17. B(H 16,C 4) 1.1030 -0.000162 0.0002 1.1033
18. B(H 17,C 5) 1.1034 0.000025 0.0000 1.1034
19. B(H 18,C 6) 1.1113 -0.000110 -0.0000 1.1112
20. B(H 19,C 6) 1.1169 0.000060 -0.0002 1.1167
21. B(H 20,C 7) 1.1140 0.000211 0.0001 1.1141
22. B(H 21,C 8) 1.1069 -0.000100 -0.0003 1.1066
23. B(H 22,C 9) 1.1037 -0.000068 -0.0002 1.1035
24. B(H 23,C 9) 1.1009 -0.000175 -0.0002 1.1007
25. A(C 1,C 0,H 11) 121.99 -0.000716 0.09 122.08
26. A(H 10,C 0,H 11) 117.68 0.001260 -0.28 117.40
27. A(C 1,C 0,H 10) 120.32 -0.000544 0.19 120.51
28. A(C 0,C 1,H 12) 118.35 0.000357 -0.01 118.34
29. A(C 2,C 1,H 12) 113.03 -0.001229 0.36 113.39
30. A(C 0,C 1,C 2) 128.54 0.000873 -0.36 128.18
31. A(C 3,C 2,H 13) 106.95 0.000358 0.02 106.98
32. A(C 1,C 2,C 3) 108.48 -0.000392 0.05 108.53
33. A(C 1,C 2,H 13) 107.07 -0.000263 0.15 107.22
34. A(C 7,C 2,H 13) 106.37 -0.000130 0.03 106.40
35. A(C 3,C 2,C 7) 110.42 -0.000335 0.29 110.72
36. A(C 1,C 2,C 7) 117.04 0.000760 -0.52 116.52
37. A(C 2,C 3,C 4) 114.01 0.000562 -0.27 113.74
38. A(C 2,C 3,H 15) 109.48 0.000554 -0.24 109.24
39. A(C 4,C 3,H 15) 109.49 -0.000330 0.10 109.59
40. A(C 4,C 3,H 14) 109.67 -0.000487 0.16 109.83
41. A(C 2,C 3,H 14) 109.40 -0.000042 0.02 109.41
42. A(H 14,C 3,H 15) 104.35 -0.000336 0.23 104.59
43. A(C 5,C 4,H 16) 120.04 0.000514 -0.12 119.92
44. A(C 3,C 4,H 16) 117.33 0.000079 -0.09 117.24
45. A(C 3,C 4,C 5) 122.63 -0.000593 0.22 122.85
46. A(C 4,C 5,H 17) 119.57 -0.000599 0.11 119.68
47. A(C 4,C 5,C 6) 122.79 0.000333 0.09 122.88
48. A(C 6,C 5,H 17) 117.64 0.000266 -0.21 117.43
49. A(C 7,C 6,H 18) 109.58 0.000409 -0.38 109.21
50. A(C 5,C 6,H 18) 110.38 -0.000303 -0.10 110.28
51. A(H 18,C 6,H 19) 103.74 -0.000771 0.27 104.01
52. A(C 5,C 6,C 7) 113.81 0.000180 0.19 114.01
53. A(C 7,C 6,H 19) 109.39 0.000594 -0.20 109.18
54. A(C 5,C 6,H 19) 109.45 -0.000189 0.17 109.62
55. A(C 6,C 7,C 8) 108.71 -0.000159 -0.03 108.68
56. A(C 2,C 7,C 8) 113.63 0.000523 -0.49 113.14
57. A(C 2,C 7,C 6) 109.00 -0.000432 0.46 109.46
58. A(C 8,C 7,H 20) 108.86 -0.000290 0.24 109.10
59. A(C 6,C 7,H 20) 108.59 0.001081 -0.44 108.15
60. A(C 2,C 7,H 20) 107.94 -0.000676 0.24 108.19
61. A(C 7,C 8,C 9) 125.64 0.000312 -0.07 125.58
62. A(C 9,C 8,H 21) 118.77 -0.000473 0.13 118.91
63. A(C 7,C 8,H 21) 115.47 0.000164 -0.07 115.41
64. A(H 22,C 9,H 23) 116.29 -0.001199 0.20 116.49
65. A(C 8,C 9,H 23) 122.03 0.000563 -0.11 121.92
66. A(C 8,C 9,H 22) 121.68 0.000636 -0.09 121.59
67. D(C 2,C 1,C 0,H 10) -177.40 -0.000060 0.25 -177.15
68. D(C 2,C 1,C 0,H 11) 3.53 -0.000073 0.33 3.86
69. D(H 12,C 1,C 0,H 11) -179.91 -0.000101 0.20 -179.71
70. D(H 12,C 1,C 0,H 10) -0.84 -0.000088 0.12 -0.72
71. D(C 3,C 2,C 1,H 12) -62.20 0.000072 -1.31 -63.51
72. D(C 3,C 2,C 1,C 0) 114.51 0.000086 -1.43 113.08
73. D(H 13,C 2,C 1,C 0) -130.39 0.000174 -1.30 -131.69
74. D(C 7,C 2,C 1,H 12) 172.09 0.000279 -1.37 170.73
75. D(C 7,C 2,C 1,C 0) -11.19 0.000293 -1.49 -12.68
76. D(H 14,C 3,C 2,C 7) -166.28 0.000199 -0.31 -166.59
77. D(H 14,C 3,C 2,C 1) 64.23 -0.000244 0.11 64.34
78. D(C 4,C 3,C 2,H 13) 72.25 -0.000195 -0.06 72.20
79. D(C 4,C 3,C 2,C 7) -43.08 -0.000069 -0.27 -43.35
80. D(H 14,C 3,C 2,H 13) -50.94 0.000072 -0.10 -51.04
81. D(C 4,C 3,C 2,C 1) -172.57 -0.000511 0.15 -172.42
82. D(H 16,C 4,C 3,H 14) -44.99 0.000063 0.88 -44.11
83. D(H 16,C 4,C 3,C 2) -168.03 0.000088 0.93 -167.10
84. D(C 5,C 4,C 3,H 15) -110.36 -0.000739 0.97 -109.38
85. D(C 5,C 4,C 3,H 14) 135.71 0.000109 0.51 136.22
86. D(C 5,C 4,C 3,C 2) 12.66 0.000133 0.56 13.22
87. D(H 17,C 5,C 4,H 16) 1.40 0.000303 -0.15 1.25
88. D(C 6,C 5,C 4,H 16) -178.16 0.000238 -0.25 -178.41
89. D(H 17,C 5,C 4,C 3) -179.31 0.000253 0.22 -179.09
90. D(C 6,C 5,C 4,C 3) 1.13 0.000188 0.12 1.25
91. D(H 19,C 6,C 5,C 4) -105.93 -0.000404 -1.32 -107.25
92. D(H 18,C 6,C 5,H 17) -39.07 0.000731 -1.82 -40.89
93. D(H 18,C 6,C 5,C 4) 140.49 0.000791 -1.72 138.77
94. D(C 7,C 6,C 5,H 17) -162.77 0.000294 -1.42 -164.19
95. D(C 7,C 6,C 5,C 4) 16.79 0.000353 -1.32 15.48
96. D(C 6,C 7,C 2,C 3) 59.63 0.000119 -0.67 58.96
97. D(C 6,C 7,C 2,C 1) -175.64 -0.000104 -0.75 -176.38
98. D(C 8,C 7,C 6,H 19) -48.02 -0.000116 2.05 -45.98
99. D(C 8,C 7,C 6,H 18) 65.08 -0.000494 2.06 67.14
100. D(C 2,C 7,C 6,H 19) 76.32 0.000151 1.72 78.04
101. D(C 2,C 7,C 6,H 18) -170.57 -0.000228 1.73 -168.84
102. D(C 2,C 7,C 6,C 5) -46.44 -0.000177 1.51 -44.94
103. D(C 8,C 7,C 2,H 13) 65.32 -0.000227 -0.87 64.45
104. D(C 8,C 7,C 6,C 5) -170.79 -0.000444 1.83 -168.95
105. D(C 8,C 7,C 2,C 3) -178.97 -0.000046 -0.68 -179.65
106. D(C 8,C 7,C 2,C 1) -54.24 -0.000269 -0.76 -55.00
107. D(C 6,C 7,C 2,H 13) -56.07 -0.000062 -0.87 -56.94
108. D(H 21,C 8,C 7,C 6) 74.75 -0.000549 2.63 77.38
109. D(H 21,C 8,C 7,C 2) -46.81 -0.000231 2.36 -44.44
110. D(C 9,C 8,C 7,H 20) 16.70 0.000465 1.99 18.69
111. D(C 9,C 8,C 7,C 6) -101.42 -0.000576 2.39 -99.03
112. D(C 9,C 8,C 7,C 2) 137.02 -0.000257 2.13 139.15
113. D(H 23,C 9,C 8,H 21) 0.77 -0.000003 -0.16 0.61
114. D(H 23,C 9,C 8,C 7) 176.83 0.000048 0.08 176.91
115. D(H 22,C 9,C 8,H 21) -179.56 0.000014 -0.24 -179.80
116. D(H 22,C 9,C 8,C 7) -3.50 0.000065 -0.00 -3.50
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.766 %)
Internal coordinates : 0.000 s ( 0.851 %)
B/P matrices and projection : 0.001 s (41.702 %)
Hessian update/contruction : 0.000 s (10.128 %)
Making the step : 0.001 s (29.660 %)
Converting the step to Cartesian: 0.000 s ( 3.064 %)
Storing new data : 0.000 s ( 0.809 %)
Checking convergence : 0.000 s ( 0.979 %)
Final printing : 0.000 s (12.000 %)
Total time : 0.002 s
Time for energy+gradient : 5.211 s
Time for complete geometry iter : 5.845 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.621584 0.811384 -0.176950
C 1.984794 -0.195934 0.442494
C 0.532562 -0.586501 0.335321
C 0.443956 -1.964966 -0.359091
C -0.959740 -2.386665 -0.688755
C -2.004821 -1.540366 -0.645757
C -1.863002 -0.088335 -0.290927
C -0.408735 0.433252 -0.350336
C -0.359643 1.800552 0.279313
C -0.365904 2.968107 -0.385529
H 3.705060 0.955436 -0.041311
H 2.092367 1.529240 -0.819538
H 2.578183 -0.880207 1.079613
H 0.148403 -0.720328 1.376216
H 0.928696 -2.734361 0.282574
H 1.057998 -1.947858 -1.290045
H -1.115450 -3.439015 -0.981143
H -3.017157 -1.909306 -0.883737
H -2.502690 0.534858 -0.952195
H -2.275737 0.090441 0.731175
H -0.112588 0.514308 -1.421269
H -0.377729 1.814803 1.385654
H -0.351943 3.005389 -1.488276
H -0.378464 3.936074 0.138293
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.954076 1.533293 -0.334387
1 C 6.0000 0 12.011 3.750717 -0.370262 0.836192
2 C 6.0000 0 12.011 1.006396 -1.108326 0.633664
3 C 6.0000 0 12.011 0.838956 -3.713248 -0.678584
4 C 6.0000 0 12.011 -1.813645 -4.510144 -1.301559
5 C 6.0000 0 12.011 -3.788563 -2.910870 -1.220304
6 C 6.0000 0 12.011 -3.520563 -0.166928 -0.549772
7 C 6.0000 0 12.011 -0.772397 0.818728 -0.662038
8 C 6.0000 0 12.011 -0.679627 3.402551 0.527825
9 C 6.0000 0 12.011 -0.691458 5.608910 -0.728545
10 H 1.0000 0 1.008 7.001549 1.805512 -0.078067
11 H 1.0000 0 1.008 3.954001 2.889845 -1.548703
12 H 1.0000 0 1.008 4.872059 -1.663350 2.040173
13 H 1.0000 0 1.008 0.280442 -1.361223 2.600671
14 H 1.0000 0 1.008 1.754981 -5.167193 0.533988
15 H 1.0000 0 1.008 1.999326 -3.680919 -2.437831
16 H 1.0000 0 1.008 -2.107894 -6.498797 -1.854091
17 H 1.0000 0 1.008 -5.701601 -3.608066 -1.670020
18 H 1.0000 0 1.008 -4.729398 1.010735 -1.799387
19 H 1.0000 0 1.008 -4.300520 0.170908 1.381721
20 H 1.0000 0 1.008 -0.212760 0.971902 -2.685810
21 H 1.0000 0 1.008 -0.713805 3.429481 2.618506
22 H 1.0000 0 1.008 -0.665075 5.679363 -2.812433
23 H 1.0000 0 1.008 -0.715194 7.438102 0.261337
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343094479253 0.00000000 0.00000000
C 2 1 0 1.507649103061 128.18487661 0.00000000
C 3 2 1 1.546035421351 108.54879469 113.07528832
C 4 3 2 1.502288567618 113.72788502 187.57447951
C 5 4 3 1.345461447148 122.83301463 13.22005835
C 6 5 4 1.501469710911 122.85247963 1.25719628
C 7 6 5 1.546116027568 113.95424462 15.47469527
C 8 7 6 1.506113474844 108.71463900 191.03518343
C 9 8 7 1.343592003588 125.58219381 260.95565713
H 1 2 3 1.101394047689 120.51090736 182.84633100
H 1 2 3 1.099230504954 122.08239644 3.85752857
H 2 1 3 1.107366385203 118.34224142 176.44015930
H 3 2 1 1.117564499354 107.21291019 228.30516475
H 4 3 2 1.112957861143 109.41809025 64.33963174
H 4 3 2 1.115353528270 109.24873076 310.37553424
H 5 4 3 1.103257247831 117.24410829 192.89327123
H 6 5 4 1.103438130481 119.69699235 180.91055263
H 7 6 5 1.111235466812 110.32489709 138.76893446
H 7 6 5 1.116693309979 109.64644641 252.74721677
H 8 7 6 1.114078960857 108.15034070 72.70435016
H 9 8 7 1.106580327969 115.41237490 77.36469005
H 10 9 8 1.103464456560 121.58770718 356.49662562
H 10 9 8 1.100684864531 121.92194222 176.90784729
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.538080737769 0.00000000 0.00000000
C 2 1 0 2.849043910837 128.18487661 0.00000000
C 3 2 1 2.921583539694 108.54879469 113.07528832
C 4 3 2 2.838913966918 113.72788502 187.57447951
C 5 4 3 2.542553658860 122.83301463 13.22005835
C 6 5 4 2.837366552000 122.85247963 1.25719628
C 7 6 5 2.921735863370 113.95424462 15.47469527
C 8 7 6 2.846141994064 108.71463900 191.03518343
C 9 8 7 2.539020922509 125.58219381 260.95565713
H 1 2 3 2.081333115664 120.51090736 182.84633100
H 1 2 3 2.077244612415 122.08239644 3.85752857
H 2 1 3 2.092619197945 118.34224142 176.44015930
H 3 2 1 2.111890840772 107.21291019 228.30516475
H 4 3 2 2.103185556155 109.41809025 64.33963174
H 4 3 2 2.107712710933 109.24873076 310.37553424
H 5 4 3 2.084854053664 117.24410829 192.89327123
H 6 5 4 2.085195872335 119.69699235 180.91055263
H 7 6 5 2.099930702574 110.32489709 138.76893446
H 7 6 5 2.110244531443 109.64644641 252.74721677
H 8 7 6 2.105304127583 108.15034070 72.70435016
H 9 8 7 2.091133765046 115.41237490 77.36469005
H 10 9 8 2.085245621414 121.58770718 356.49662562
H 10 9 8 2.079992953716 121.92194222 176.90784729
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4874
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12261
la=0 lb=0: 1603 shell pairs
la=1 lb=0: 1827 shell pairs
la=1 lb=1: 545 shell pairs
la=2 lb=0: 536 shell pairs
la=2 lb=1: 311 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.85
MB left = 4086.15
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 510.883042347668 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.540e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104492
Total number of batches ... 1643
Average number of points per batch ... 63
Average number of grid points per atom ... 4354
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6127952179505769 0.00e+00 3.98e-04 2.75e-03 1.11e-02 0.700 0.1
2 -388.6131605619487459 -3.65e-04 3.80e-04 2.68e-03 8.78e-03 0.700 0.1
***Turning on AO-DIIS***
3 -388.6134482005775794 -2.88e-04 3.01e-04 2.13e-03 6.47e-03 0.700 0.1
4 -388.6136537480583115 -2.06e-04 7.48e-04 5.25e-03 4.64e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -388.6141356075193585 -4.82e-04 2.96e-05 1.29e-04 1.45e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -388.6141360616331326 -4.54e-07 2.58e-05 1.19e-04 3.77e-05 0.1
7 -388.6141361680564046 -1.06e-07 1.29e-05 1.26e-04 2.69e-05 0.1
8 -388.6141361492727242 1.88e-08 9.20e-06 7.60e-05 4.37e-05 0.1
9 -388.6141361869574098 -3.77e-08 6.11e-06 4.01e-05 9.14e-06 0.1
10 -388.6141361850416729 1.92e-09 3.86e-06 2.28e-05 8.87e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61413619135050 Eh -10574.72825 eV
Components:
Nuclear Repulsion : 510.88304234766764 Eh 13901.83434 eV
Electronic Energy : -899.49717853901814 Eh -24476.56259 eV
One Electron Energy: -1535.97456994399454 Eh -41795.99292 eV
Two Electron Energy: 636.47739140497640 Eh 17319.43032 eV
Virial components:
Potential Energy : -772.48872609972227 Eh -21020.48690 eV
Kinetic Energy : 383.87458990837177 Eh 10445.75864 eV
Virial Ratio : 2.01234660070652
DFT components:
N(Alpha) : 37.000026219072 electrons
N(Beta) : 37.000026219072 electrons
N(Total) : 74.000052438145 electrons
E(X) : -56.314391641853 Eh
E(C) : -2.429482930459 Eh
E(XC) : -58.743874572312 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.9157e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2844e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.8644e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4458e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 8.8729e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.5905e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025394893
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639531084519
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000693780 0.000149223 -0.000040982
2 C : 0.000582395 -0.000084755 0.000191154
3 C : 0.000171678 -0.000181522 0.000172379
4 C : 0.000159525 -0.000485217 -0.000052825
5 C : -0.000170075 -0.000502335 -0.000139252
6 C : -0.000460976 -0.000275945 -0.000122442
7 C : -0.000505343 0.000018229 -0.000013177
8 C : -0.000155162 0.000143857 -0.000045632
9 C : -0.000176818 0.000533748 0.000140166
10 C : -0.000129921 0.000652728 -0.000082355
11 H : 0.000116955 0.000029828 -0.000004482
12 H : 0.000170816 0.000042120 -0.000024715
13 H : 0.000127854 -0.000011866 0.000061912
14 H : 0.000043452 -0.000049605 0.000105152
15 H : 0.000044714 -0.000140115 0.000016191
16 H : 0.000050507 -0.000135838 -0.000066324
17 H : -0.000033086 -0.000117266 -0.000036046
18 H : -0.000110502 -0.000057708 -0.000029007
19 H : -0.000149854 0.000006111 -0.000045777
20 H : -0.000148784 0.000004135 0.000040689
21 H : -0.000037550 0.000060634 -0.000070110
22 H : -0.000047287 0.000144784 0.000092619
23 H : -0.000020766 0.000147761 -0.000050650
24 H : -0.000015551 0.000109015 0.000003515
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 ... 0.0017959343
RMS gradient ... 0.0002116529
MAX gradient ... 0.0006937803
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000429365 0.000032631 0.000081722
2 C : -0.000046517 0.001370085 -0.001474836
3 C : 0.000752676 -0.001333772 -0.000016250
4 C : -0.000136584 0.001622478 0.000172354
5 C : -0.000944177 0.000802630 0.000045548
6 C : 0.000841991 0.000203595 0.000214015
7 C : 0.002250708 -0.000894256 -0.000317738
8 C : -0.001635246 0.000667713 -0.000266796
9 C : 0.000002933 -0.001046720 0.000154673
10 C : 0.000121804 -0.000648957 0.000525048
11 H : 0.000157342 -0.000450290 0.000375582
12 H : -0.000456875 -0.000612407 0.000368430
13 H : -0.000288647 -0.000550656 0.000181745
14 H : -0.000048600 0.000512122 0.000378062
15 H : 0.000005125 -0.000159708 0.000068120
16 H : -0.000062815 -0.000371419 0.000015971
17 H : 0.000255675 0.000064303 0.000006266
18 H : 0.000041665 -0.000077096 -0.000176702
19 H : -0.000545239 -0.000166037 0.000627276
20 H : -0.000197781 0.000321426 -0.000109530
21 H : 0.000519529 -0.000122058 -0.000145720
22 H : -0.000178373 0.000183601 -0.000244355
23 H : -0.000045440 0.000640780 0.000185479
24 H : 0.000066212 0.000012009 -0.000648365
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001343093 -0.0000218890 -0.0003476909
Norm of the Cartesian gradient ... 0.0051930374
RMS gradient ... 0.0006120053
MAX gradient ... 0.0022507076
-------
TIMINGS
-------
Total SCF gradient time .... 0.747 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.030 sec ( 4.0%)
RI-J Coulomb gradient .... 0.155 sec ( 20.8%)
XC gradient .... 0.528 sec ( 70.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.639531085 Eh
Current gradient norm .... 0.005193037 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 .... 0.996184317
Lowest eigenvalues of augmented Hessian:
-0.000110129 0.005475454 0.015046749 0.017563548 0.020499203
Length of the computed step .... 0.087608610
The final length of the internal step .... 0.087608610
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0081342552
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0165757923 RMS(Int)= 0.0081298357
done
Storing new coordinates .... done
The predicted energy change is .... -0.000055487
Previously predicted energy change .... -0.000148227
Actually observed energy change .... -0.000192368
Ratio of predicted to observed change .... 1.297793375
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001923683 0.0000050000 NO
RMS gradient 0.0003768215 0.0001000000 NO
MAX gradient 0.0014930641 0.0003000000 NO
RMS step 0.0081342552 0.0020000000 NO
MAX step 0.0279082277 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0031 Max(Angles) 0.42
Max(Dihed) 1.60 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3431 -0.001493 0.0006 1.3437
2. B(C 2,C 1) 1.5076 -0.001111 0.0005 1.5082
3. B(C 3,C 2) 1.5460 -0.001200 0.0019 1.5480
4. B(C 4,C 3) 1.5023 -0.000429 -0.0000 1.5023
5. B(C 5,C 4) 1.3455 -0.001328 0.0005 1.3459
6. B(C 6,C 5) 1.5015 -0.000835 0.0004 1.5018
7. B(C 7,C 2) 1.5479 -0.000168 -0.0028 1.5451
8. B(C 7,C 6) 1.5461 -0.001229 0.0031 1.5492
9. B(C 8,C 7) 1.5061 -0.000791 0.0010 1.5071
10. B(C 9,C 8) 1.3436 -0.000033 0.0001 1.3437
11. B(H 10,C 0) 1.1014 0.000142 -0.0000 1.1014
12. B(H 11,C 0) 1.0992 -0.000393 0.0005 1.0997
13. B(H 12,C 1) 1.1074 0.000289 -0.0004 1.1070
14. B(H 13,C 2) 1.1176 0.000307 -0.0003 1.1173
15. B(H 14,C 3) 1.1130 0.000151 -0.0004 1.1125
16. B(H 15,C 3) 1.1154 -0.000051 -0.0001 1.1153
17. B(H 16,C 4) 1.1033 -0.000098 0.0002 1.1035
18. B(H 17,C 5) 1.1034 0.000025 -0.0000 1.1034
19. B(H 18,C 6) 1.1112 -0.000154 0.0000 1.1113
20. B(H 19,C 6) 1.1167 0.000024 -0.0002 1.1164
21. B(H 20,C 7) 1.1141 0.000269 -0.0002 1.1139
22. B(H 21,C 8) 1.1066 -0.000237 0.0001 1.1067
23. B(H 22,C 9) 1.1035 -0.000167 0.0000 1.1035
24. B(H 23,C 9) 1.1007 -0.000298 0.0001 1.1008
25. A(C 1,C 0,H 11) 122.08 -0.000633 0.20 122.29
26. A(H 10,C 0,H 11) 117.40 0.000927 -0.35 117.05
27. A(C 1,C 0,H 10) 120.51 -0.000294 0.14 120.65
28. A(C 0,C 1,H 12) 118.34 0.000494 -0.14 118.20
29. A(C 2,C 1,H 12) 113.39 -0.000691 0.28 113.67
30. A(C 0,C 1,C 2) 128.18 0.000195 -0.14 128.04
31. A(C 3,C 2,H 13) 106.97 0.000385 -0.20 106.77
32. A(C 1,C 2,C 3) 108.55 -0.000139 0.08 108.63
33. A(C 1,C 2,H 13) 107.21 -0.000054 0.06 107.27
34. A(C 7,C 2,H 13) 106.40 -0.000141 0.08 106.48
35. A(C 3,C 2,C 7) 110.71 -0.000145 0.07 110.78
36. A(C 1,C 2,C 7) 116.52 0.000132 -0.12 116.40
37. A(C 2,C 3,C 4) 113.73 0.000032 -0.21 113.52
38. A(C 2,C 3,H 15) 109.25 0.000333 -0.20 109.05
39. A(C 4,C 3,H 15) 109.61 -0.000176 0.10 109.71
40. A(C 4,C 3,H 14) 109.84 -0.000106 0.13 109.97
41. A(C 2,C 3,H 14) 109.42 0.000024 -0.00 109.42
42. A(H 14,C 3,H 15) 104.60 -0.000117 0.20 104.80
43. A(C 5,C 4,H 16) 119.92 0.000252 -0.14 119.79
44. A(C 3,C 4,H 16) 117.24 -0.000254 0.00 117.25
45. A(C 3,C 4,C 5) 122.83 0.000002 0.13 122.96
46. A(C 4,C 5,H 17) 119.70 -0.000096 0.04 119.74
47. A(C 4,C 5,C 6) 122.85 -0.000051 0.08 122.93
48. A(C 6,C 5,H 17) 117.45 0.000147 -0.12 117.33
49. A(C 7,C 6,H 18) 109.23 0.000303 -0.32 108.91
50. A(C 5,C 6,H 18) 110.32 -0.000252 0.01 110.34
51. A(H 18,C 6,H 19) 104.01 -0.000381 0.38 104.39
52. A(C 5,C 6,C 7) 113.95 0.000208 -0.04 113.91
53. A(C 7,C 6,H 19) 109.20 -0.000019 -0.07 109.13
54. A(C 5,C 6,H 19) 109.65 0.000089 0.06 109.71
55. A(C 6,C 7,C 8) 108.71 0.000143 -0.01 108.70
56. A(C 2,C 7,C 8) 113.15 -0.000104 -0.05 113.10
57. A(C 2,C 7,C 6) 109.43 -0.000237 0.25 109.69
58. A(C 8,C 7,H 20) 109.10 0.000152 -0.01 109.09
59. A(C 6,C 7,H 20) 108.15 0.000431 -0.42 107.73
60. A(C 2,C 7,H 20) 108.18 -0.000358 0.19 108.37
61. A(C 7,C 8,C 9) 125.58 0.000101 -0.06 125.52
62. A(C 9,C 8,H 21) 118.91 -0.000234 0.11 119.02
63. A(C 7,C 8,H 21) 115.41 0.000136 -0.04 115.37
64. A(H 22,C 9,H 23) 116.49 -0.000848 0.32 116.81
65. A(C 8,C 9,H 23) 121.92 0.000344 -0.14 121.78
66. A(C 8,C 9,H 22) 121.59 0.000504 -0.18 121.41
67. D(C 2,C 1,C 0,H 10) -177.15 0.000022 0.07 -177.08
68. D(C 2,C 1,C 0,H 11) 3.86 0.000043 0.07 3.93
69. D(H 12,C 1,C 0,H 11) -179.70 -0.000016 0.05 -179.66
70. D(H 12,C 1,C 0,H 10) -0.71 -0.000038 0.05 -0.66
71. D(C 3,C 2,C 1,H 12) -63.51 -0.000024 -0.87 -64.38
72. D(C 3,C 2,C 1,C 0) 113.08 -0.000047 -0.90 112.17
73. D(H 13,C 2,C 1,C 0) -131.69 0.000305 -1.06 -132.75
74. D(C 7,C 2,C 1,H 12) 170.74 0.000191 -0.95 169.79
75. D(C 7,C 2,C 1,C 0) -12.68 0.000167 -0.98 -13.66
76. D(H 14,C 3,C 2,C 7) -166.58 0.000033 -0.35 -166.94
77. D(H 14,C 3,C 2,C 1) 64.34 0.000074 -0.31 64.03
78. D(C 4,C 3,C 2,H 13) 72.19 -0.000089 -0.30 71.89
79. D(C 4,C 3,C 2,C 7) -43.35 -0.000064 -0.33 -43.68
80. D(H 14,C 3,C 2,H 13) -51.05 0.000008 -0.32 -51.37
81. D(C 4,C 3,C 2,C 1) -172.43 -0.000023 -0.29 -172.71
82. D(H 16,C 4,C 3,H 14) -44.10 0.000023 0.54 -43.57
83. D(H 16,C 4,C 3,C 2) -167.11 0.000049 0.59 -166.52
84. D(C 5,C 4,C 3,H 15) -109.38 -0.000321 0.75 -108.63
85. D(C 5,C 4,C 3,H 14) 136.22 -0.000024 0.38 136.60
86. D(C 5,C 4,C 3,C 2) 13.22 0.000002 0.43 13.65
87. D(H 17,C 5,C 4,H 16) 1.25 0.000102 -0.02 1.23
88. D(C 6,C 5,C 4,H 16) -178.41 0.000062 -0.13 -178.54
89. D(H 17,C 5,C 4,C 3) -179.09 0.000148 0.15 -178.94
90. D(C 6,C 5,C 4,C 3) 1.26 0.000109 0.03 1.29
91. D(H 19,C 6,C 5,C 4) -107.25 -0.000057 -0.65 -107.91
92. D(H 18,C 6,C 5,H 17) -40.89 0.000453 -1.26 -42.15
93. D(H 18,C 6,C 5,C 4) 138.77 0.000491 -1.15 137.62
94. D(C 7,C 6,C 5,H 17) -164.19 0.000097 -0.83 -165.01
95. D(C 7,C 6,C 5,C 4) 15.47 0.000134 -0.71 14.76
96. D(C 6,C 7,C 2,C 3) 58.94 0.000105 -0.14 58.80
97. D(C 6,C 7,C 2,C 1) -176.39 -0.000106 -0.07 -176.46
98. D(C 8,C 7,C 6,H 19) -45.99 0.000264 0.61 -45.38
99. D(C 8,C 7,C 6,H 18) 67.15 -0.000037 0.86 68.01
100. D(C 2,C 7,C 6,H 19) 78.04 0.000075 0.71 78.74
101. D(C 2,C 7,C 6,H 18) -168.82 -0.000226 0.95 -167.87
102. D(C 2,C 7,C 6,C 5) -44.94 -0.000174 0.71 -44.22
103. D(C 8,C 7,C 2,H 13) 64.45 -0.000255 0.15 64.59
104. D(C 8,C 7,C 6,C 5) -168.96 0.000015 0.62 -168.35
105. D(C 8,C 7,C 2,C 3) -179.67 0.000048 -0.00 -179.67
106. D(C 8,C 7,C 2,C 1) -55.01 -0.000163 0.07 -54.94
107. D(C 6,C 7,C 2,H 13) -56.94 -0.000198 0.01 -56.93
108. D(H 21,C 8,C 7,C 6) 77.36 -0.000309 1.60 78.96
109. D(H 21,C 8,C 7,C 2) -44.43 -0.000040 1.31 -43.12
110. D(C 9,C 8,C 7,H 20) 18.69 0.000307 0.98 19.67
111. D(C 9,C 8,C 7,C 6) -99.04 -0.000378 1.48 -97.57
112. D(C 9,C 8,C 7,C 2) 139.16 -0.000109 1.19 140.35
113. D(H 23,C 9,C 8,H 21) 0.61 0.000006 -0.15 0.46
114. D(H 23,C 9,C 8,C 7) 176.91 0.000090 -0.03 176.88
115. D(H 22,C 9,C 8,H 21) -179.80 -0.000005 -0.16 -179.95
116. D(H 22,C 9,C 8,C 7) -3.50 0.000079 -0.04 -3.54
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.960 %)
Internal coordinates : 0.000 s ( 1.353 %)
B/P matrices and projection : 0.002 s (42.973 %)
Hessian update/contruction : 0.000 s ( 5.325 %)
Making the step : 0.001 s (14.819 %)
Converting the step to Cartesian: 0.000 s ( 1.440 %)
Storing new data : 0.000 s ( 0.371 %)
Checking convergence : 0.000 s ( 0.436 %)
Final printing : 0.001 s (32.300 %)
Total time : 0.005 s
Time for energy+gradient : 5.075 s
Time for complete geometry iter : 5.693 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.623737 0.804127 -0.182379
C 1.984843 -0.195507 0.448559
C 0.532826 -0.587474 0.336449
C 0.445316 -1.967013 -0.360289
C -0.960196 -2.386279 -0.685355
C -2.004873 -1.538502 -0.646117
C -1.862968 -0.083864 -0.300736
C -0.403388 0.432996 -0.348755
C -0.353312 1.799527 0.284769
C -0.378435 2.968445 -0.377509
H 3.706289 0.953440 -0.045385
H 2.099963 1.514296 -0.838601
H 2.577870 -0.867841 1.097966
H 0.145268 -0.725744 1.375196
H 0.933008 -2.735876 0.279013
H 1.056039 -1.943100 -1.293178
H -1.120122 -3.440572 -0.969125
H -3.018490 -1.907567 -0.878305
H -2.487546 0.536953 -0.978506
H -2.284763 0.104777 0.715611
H -0.108060 0.516717 -1.419497
H -0.351397 1.809373 1.391395
H -0.382035 3.004632 -1.480396
H -0.389575 3.934058 0.150970
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.958145 1.519579 -0.344646
1 C 6.0000 0 12.011 3.750809 -0.369454 0.847653
2 C 6.0000 0 12.011 1.006895 -1.110165 0.635796
3 C 6.0000 0 12.011 0.841526 -3.717116 -0.680848
4 C 6.0000 0 12.011 -1.814507 -4.509413 -1.295133
5 C 6.0000 0 12.011 -3.788660 -2.907347 -1.220983
6 C 6.0000 0 12.011 -3.520499 -0.158481 -0.568310
7 C 6.0000 0 12.011 -0.762293 0.818244 -0.659051
8 C 6.0000 0 12.011 -0.667664 3.400613 0.538135
9 C 6.0000 0 12.011 -0.715138 5.609548 -0.713388
10 H 1.0000 0 1.008 7.003872 1.801741 -0.085765
11 H 1.0000 0 1.008 3.968354 2.861606 -1.584726
12 H 1.0000 0 1.008 4.871469 -1.639982 2.074854
13 H 1.0000 0 1.008 0.274517 -1.371457 2.598744
14 H 1.0000 0 1.008 1.763130 -5.170057 0.527259
15 H 1.0000 0 1.008 1.995625 -3.671928 -2.443752
16 H 1.0000 0 1.008 -2.116723 -6.501740 -1.831381
17 H 1.0000 0 1.008 -5.704119 -3.604778 -1.659757
18 H 1.0000 0 1.008 -4.700780 1.014694 -1.849108
19 H 1.0000 0 1.008 -4.317577 0.198000 1.352309
20 H 1.0000 0 1.008 -0.204205 0.976453 -2.682461
21 H 1.0000 0 1.008 -0.664045 3.419219 2.629356
22 H 1.0000 0 1.008 -0.721942 5.677932 -2.797544
23 H 1.0000 0 1.008 -0.736190 7.434292 0.285292
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343701956085 0.00000000 0.00000000
C 2 1 0 1.508164518089 128.04026996 0.00000000
C 3 2 1 1.547976003888 108.63283305 112.17205378
C 4 3 2 1.502303275393 113.51535434 187.28462690
C 5 4 3 1.345962666814 122.96024732 13.64594872
C 6 5 4 1.501797136818 122.91900062 1.29012944
C 3 2 1 1.545108031020 116.40280140 346.34464872
C 8 3 2 1.507071720682 113.09834864 305.06708837
C 9 8 3 1.343731038252 125.51929611 140.35731614
H 1 2 3 1.101354428470 120.65106383 182.91942597
H 1 2 3 1.099685828269 122.28726106 3.92431603
H 2 1 3 1.106997919111 118.20145416 176.41921396
H 3 2 1 1.117280524263 107.27839353 227.24626800
H 4 3 2 1.112520419726 109.41903807 64.02770018
H 4 3 2 1.115273647304 109.05194750 309.93054376
H 5 4 3 1.103465780679 117.25058056 193.48042773
H 6 5 4 1.103422076087 119.74750858 181.05686370
H 7 6 5 1.111252702510 110.34951566 137.61688450
H 7 6 5 1.116449409027 109.71361802 252.10042673
H 8 3 2 1.113874549515 108.37792760 66.16132306
H 9 8 3 1.106671721309 115.37081615 316.88631919
H 10 9 8 1.103487069476 121.41178704 356.45907007
H 10 9 8 1.100827897265 121.77819146 176.87585780
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539228702616 0.00000000 0.00000000
C 2 1 0 2.850017904085 128.04026996 0.00000000
C 3 2 1 2.925250709230 108.63283305 112.17205378
C 4 3 2 2.838941760586 113.51535434 187.28462690
C 5 4 3 2.543500826761 122.96024732 13.64594872
C 6 5 4 2.837985297294 122.91900062 1.29012944
C 3 2 1 2.919831025951 116.40280140 346.34464872
C 8 3 2 2.847952816266 113.09834864 305.06708837
C 9 8 3 2.539283659946 125.51929611 140.35731614
H 1 2 3 2.081258246189 120.65106383 182.91942597
H 1 2 3 2.078105048784 122.28726106 3.92431603
H 2 1 3 2.091922897941 118.20145416 176.41921396
H 3 2 1 2.111354205621 107.27839353 227.24626800
H 4 3 2 2.102358911678 109.41903807 64.02770018
H 4 3 2 2.107561757785 109.05194750 309.93054376
H 5 4 3 2.085248123636 117.25058056 193.48042773
H 6 5 4 2.085165533928 119.74750858 181.05686370
H 7 6 5 2.099963273323 110.34951566 137.61688450
H 7 6 5 2.109783625440 109.71361802 252.10042673
H 8 3 2 2.104917846129 108.37792760 66.16132306
H 9 8 3 2.091306473430 115.37081615 316.88631919
H 10 9 8 2.085288353633 121.41178704 356.45907007
H 10 9 8 2.080263246412 121.77819146 176.87585780
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4874
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12263
la=0 lb=0: 1603 shell pairs
la=1 lb=0: 1827 shell pairs
la=1 lb=1: 545 shell pairs
la=2 lb=0: 536 shell pairs
la=2 lb=1: 311 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.85
MB left = 4086.15
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 510.785510233853 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.538e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104492
Total number of batches ... 1643
Average number of points per batch ... 63
Average number of grid points per atom ... 4354
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.6138447244890699 0.00e+00 2.11e-04 1.60e-03 5.30e-03 0.700 0.1
2 -388.6139433534116847 -9.86e-05 2.02e-04 1.57e-03 4.20e-03 0.700 0.1
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -388.6140218058265532 -7.85e-05 5.36e-04 4.19e-03 3.11e-03 0.1
*** Restarting incremental Fock matrix formation ***
4 -388.6142091024757406 -1.87e-04 7.67e-05 4.30e-04 1.14e-04 0.1
5 -388.6142095508679972 -4.48e-07 5.12e-05 5.66e-04 1.96e-04 0.1
6 -388.6142098113209045 -2.60e-07 3.82e-05 3.18e-04 1.33e-04 0.1
7 -388.6142101286239381 -3.17e-07 1.99e-05 1.94e-04 3.14e-05 0.1
8 -388.6142101499725072 -2.13e-08 1.39e-05 7.46e-05 2.67e-05 0.1
9 -388.6142102151285940 -6.52e-08 8.17e-06 7.31e-05 2.00e-05 0.1
10 -388.6142101952860344 1.98e-08 6.02e-06 4.56e-05 3.31e-05 0.1
11 -388.6142102211939005 -2.59e-08 1.67e-06 1.09e-05 1.86e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61421022312419 Eh -10574.73027 eV
Components:
Nuclear Repulsion : 510.78551023385256 Eh 13899.18035 eV
Electronic Energy : -899.39972045697675 Eh -24473.91062 eV
One Electron Energy: -1535.78419517803286 Eh -41790.81255 eV
Two Electron Energy: 636.38447472105611 Eh 17316.90193 eV
Virial components:
Potential Energy : -772.48002121161926 Eh -21020.25003 eV
Kinetic Energy : 383.86581098849513 Eh 10445.51976 eV
Virial Ratio : 2.01236994569118
DFT components:
N(Alpha) : 37.000028116537 electrons
N(Beta) : 37.000028116537 electrons
N(Total) : 74.000056233075 electrons
E(X) : -56.312390922221 Eh
E(C) : -2.429275403378 Eh
E(XC) : -58.741666325599 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.5908e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.0917e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6734e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1081e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8595e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.8428e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025390839
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639601062037
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000693084 0.000148921 -0.000043789
2 C : 0.000580505 -0.000083284 0.000192391
3 C : 0.000171904 -0.000181442 0.000172680
4 C : 0.000158895 -0.000485794 -0.000053215
5 C : -0.000170411 -0.000502551 -0.000137860
6 C : -0.000461415 -0.000275859 -0.000122492
7 C : -0.000505462 0.000018953 -0.000017366
8 C : -0.000153559 0.000144063 -0.000045630
9 C : -0.000174958 0.000533535 0.000142317
10 C : -0.000131746 0.000652371 -0.000079332
11 H : 0.000117034 0.000029897 -0.000004787
12 H : 0.000172288 0.000041936 -0.000026323
13 H : 0.000128075 -0.000011753 0.000062867
14 H : 0.000043107 -0.000049958 0.000104976
15 H : 0.000044520 -0.000140320 0.000015905
16 H : 0.000050301 -0.000136180 -0.000066392
17 H : -0.000033299 -0.000117321 -0.000035442
18 H : -0.000110560 -0.000057610 -0.000028624
19 H : -0.000149517 0.000005989 -0.000047149
20 H : -0.000149171 0.000004115 0.000039713
21 H : -0.000036958 0.000060799 -0.000069832
22 H : -0.000046394 0.000144676 0.000093213
23 H : -0.000020752 0.000148013 -0.000049743
24 H : -0.000015508 0.000108806 0.000003912
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 ... 0.0017953544
RMS gradient ... 0.0002115845
MAX gradient ... 0.0006930841
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000241398 -0.000094648 0.000141623
2 C : -0.000216869 0.000642247 -0.000898570
3 C : 0.000041563 0.000080825 -0.000263086
4 C : 0.000069338 0.000010897 0.000041201
5 C : -0.000408158 0.001102034 0.000086426
6 C : 0.000400548 -0.000047915 -0.000008488
7 C : 0.000375633 -0.000878047 -0.000353504
8 C : 0.000165898 0.000054437 0.000300738
9 C : -0.000051814 -0.000585681 0.000345576
10 C : 0.000041877 -0.000177491 0.000105765
11 H : 0.000074009 -0.000183336 0.000123386
12 H : -0.000135612 -0.000272807 0.000200849
13 H : -0.000118728 -0.000234698 0.000104391
14 H : -0.000056141 0.000300572 0.000187157
15 H : -0.000032085 0.000007748 0.000104533
16 H : -0.000068155 -0.000034428 0.000015541
17 H : 0.000172714 -0.000022379 0.000038190
18 H : -0.000009423 0.000072745 -0.000066818
19 H : -0.000149636 -0.000115608 0.000162511
20 H : 0.000166702 0.000265369 0.000036402
21 H : 0.000005155 -0.000140069 -0.000129524
22 H : -0.000037286 0.000053215 -0.000140634
23 H : -0.000034394 0.000238535 0.000103652
24 H : 0.000046261 -0.000041516 -0.000237317
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0001416992 -0.0000186560 -0.0002928903
Norm of the Cartesian gradient ... 0.0023375483
RMS gradient ... 0.0002754827
MAX gradient ... 0.0011020338
-------
TIMINGS
-------
Total SCF gradient time .... 0.733 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.027 sec ( 3.7%)
RI-J Coulomb gradient .... 0.149 sec ( 20.3%)
XC gradient .... 0.524 sec ( 71.4%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.639601062 Eh
Current gradient norm .... 0.002337548 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 .... 0.999294685
Lowest eigenvalues of augmented Hessian:
-0.000026775 0.005218849 0.014836050 0.017466799 0.018757764
Length of the computed step .... 0.037578224
The final length of the internal step .... 0.037578224
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0034890505
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0063286729 RMS(Int)= 0.5832636191
done
Storing new coordinates .... done
The predicted energy change is .... -0.000013406
Previously predicted energy change .... -0.000055487
Actually observed energy change .... -0.000069978
Ratio of predicted to observed change .... 1.261148407
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000699775 0.0000050000 NO
RMS gradient 0.0002094920 0.0001000000 NO
MAX gradient 0.0008145070 0.0003000000 NO
RMS step 0.0034890505 0.0020000000 NO
MAX step 0.0094485806 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0011 Max(Angles) 0.16
Max(Dihed) 0.54 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 -0.000768 0.0006 1.3443
2. B(C 2,C 1) 1.5082 -0.000675 0.0008 1.5089
3. B(C 3,C 2) 1.5480 -0.000441 0.0009 1.5489
4. B(C 4,C 3) 1.5023 -0.000319 0.0004 1.5027
5. B(C 5,C 4) 1.3460 -0.000769 0.0007 1.3466
6. B(C 6,C 5) 1.5018 -0.000669 0.0010 1.5028
7. B(C 7,C 2) 1.5451 -0.000815 -0.0000 1.5451
8. B(C 7,C 6) 1.5491 -0.000310 0.0011 1.5502
9. B(C 8,C 7) 1.5071 -0.000390 0.0007 1.5078
10. B(C 9,C 8) 1.3437 0.000025 0.0000 1.3438
11. B(H 10,C 0) 1.1014 0.000063 -0.0001 1.1013
12. B(H 11,C 0) 1.0997 -0.000229 0.0004 1.1001
13. B(H 12,C 1) 1.1070 0.000139 -0.0003 1.1067
14. B(H 13,C 2) 1.1173 0.000155 -0.0003 1.1170
15. B(H 14,C 3) 1.1125 0.000040 -0.0002 1.1124
16. B(H 15,C 3) 1.1153 -0.000048 0.0000 1.1153
17. B(H 16,C 4) 1.1035 -0.000013 0.0000 1.1035
18. B(H 17,C 5) 1.1034 -0.000002 0.0000 1.1034
19. B(H 18,C 6) 1.1113 -0.000081 0.0001 1.1113
20. B(H 19,C 6) 1.1164 0.000015 -0.0001 1.1163
21. B(H 20,C 7) 1.1139 0.000115 -0.0002 1.1137
22. B(H 21,C 8) 1.1067 -0.000139 0.0002 1.1069
23. B(H 22,C 9) 1.1035 -0.000098 0.0001 1.1036
24. B(H 23,C 9) 1.1008 -0.000150 0.0002 1.1010
25. A(C 1,C 0,H 11) 122.29 -0.000239 0.10 122.39
26. A(H 10,C 0,H 11) 117.05 0.000348 -0.16 116.89
27. A(C 1,C 0,H 10) 120.65 -0.000109 0.06 120.71
28. A(C 0,C 1,H 12) 118.20 0.000135 -0.07 118.14
29. A(C 2,C 1,H 12) 113.67 -0.000373 0.15 113.82
30. A(C 0,C 1,C 2) 128.04 0.000237 -0.08 127.96
31. A(C 3,C 2,H 13) 106.77 0.000206 -0.13 106.64
32. A(C 1,C 2,C 3) 108.63 -0.000165 0.09 108.72
33. A(C 1,C 2,H 13) 107.28 0.000017 0.02 107.30
34. A(C 7,C 2,H 13) 106.49 -0.000149 0.08 106.57
35. A(C 3,C 2,C 7) 110.78 -0.000009 -0.05 110.73
36. A(C 1,C 2,C 7) 116.40 0.000118 -0.03 116.38
37. A(C 2,C 3,C 4) 113.52 -0.000184 -0.07 113.44
38. A(C 2,C 3,H 15) 109.05 0.000071 -0.06 109.00
39. A(C 4,C 3,H 15) 109.71 -0.000047 0.05 109.76
40. A(C 4,C 3,H 14) 109.97 0.000071 0.03 110.00
41. A(C 2,C 3,H 14) 109.42 0.000050 0.01 109.43
42. A(H 14,C 3,H 15) 104.80 0.000059 0.05 104.85
43. A(C 5,C 4,H 16) 119.79 0.000041 -0.05 119.73
44. A(C 3,C 4,H 16) 117.25 -0.000335 0.06 117.31
45. A(C 3,C 4,C 5) 122.96 0.000294 -0.01 122.95
46. A(C 4,C 5,H 17) 119.75 0.000166 -0.02 119.72
47. A(C 4,C 5,C 6) 122.92 -0.000213 0.07 122.99
48. A(C 6,C 5,H 17) 117.33 0.000047 -0.04 117.29
49. A(C 7,C 6,H 18) 108.92 0.000126 -0.14 108.78
50. A(C 5,C 6,H 18) 110.35 -0.000107 0.03 110.38
51. A(H 18,C 6,H 19) 104.39 -0.000038 0.15 104.54
52. A(C 5,C 6,C 7) 113.90 0.000083 -0.05 113.85
53. A(C 7,C 6,H 19) 109.14 -0.000294 0.08 109.21
54. A(C 5,C 6,H 19) 109.71 0.000217 -0.04 109.67
55. A(C 6,C 7,C 8) 108.71 0.000104 0.02 108.73
56. A(C 2,C 7,C 8) 113.10 -0.000224 0.09 113.19
57. A(C 2,C 7,C 6) 109.68 -0.000009 0.07 109.75
58. A(C 8,C 7,H 20) 109.09 0.000257 -0.09 109.00
59. A(C 6,C 7,H 20) 107.74 -0.000082 -0.13 107.61
60. A(C 2,C 7,H 20) 108.38 -0.000041 0.03 108.41
61. A(C 7,C 8,C 9) 125.52 0.000039 -0.03 125.49
62. A(C 9,C 8,H 21) 119.02 -0.000074 0.04 119.07
63. A(C 7,C 8,H 21) 115.37 0.000036 -0.01 115.36
64. A(H 22,C 9,H 23) 116.81 -0.000297 0.15 116.96
65. A(C 8,C 9,H 23) 121.78 0.000086 -0.06 121.72
66. A(C 8,C 9,H 22) 121.41 0.000210 -0.09 121.32
67. D(C 2,C 1,C 0,H 10) -177.08 0.000035 -0.02 -177.10
68. D(C 2,C 1,C 0,H 11) 3.92 0.000032 -0.01 3.92
69. D(H 12,C 1,C 0,H 11) -179.66 0.000005 -0.01 -179.66
70. D(H 12,C 1,C 0,H 10) -0.66 0.000008 -0.02 -0.68
71. D(C 3,C 2,C 1,H 12) -64.38 0.000004 -0.42 -64.80
72. D(C 3,C 2,C 1,C 0) 112.17 -0.000008 -0.43 111.75
73. D(H 13,C 2,C 1,C 0) -132.75 0.000159 -0.52 -133.28
74. D(C 7,C 2,C 1,H 12) 169.79 0.000067 -0.41 169.38
75. D(C 7,C 2,C 1,C 0) -13.66 0.000055 -0.41 -14.07
76. D(H 14,C 3,C 2,C 7) -166.93 0.000049 -0.30 -167.24
77. D(H 14,C 3,C 2,C 1) 64.03 0.000028 -0.30 63.73
78. D(C 4,C 3,C 2,H 13) 71.88 -0.000017 -0.31 71.58
79. D(C 4,C 3,C 2,C 7) -43.68 0.000048 -0.31 -43.98
80. D(H 14,C 3,C 2,H 13) -51.38 -0.000017 -0.30 -51.68
81. D(C 4,C 3,C 2,C 1) -172.72 0.000027 -0.30 -173.02
82. D(H 16,C 4,C 3,H 14) -43.57 -0.000035 0.28 -43.29
83. D(H 16,C 4,C 3,C 2) -166.52 -0.000022 0.30 -166.22
84. D(C 5,C 4,C 3,H 15) -108.63 -0.000026 0.38 -108.25
85. D(C 5,C 4,C 3,H 14) 136.60 -0.000111 0.27 136.87
86. D(C 5,C 4,C 3,C 2) 13.65 -0.000098 0.29 13.94
87. D(H 17,C 5,C 4,H 16) 1.23 -0.000035 0.05 1.28
88. D(C 6,C 5,C 4,H 16) -178.54 -0.000044 0.00 -178.54
89. D(H 17,C 5,C 4,C 3) -178.94 0.000042 0.06 -178.88
90. D(C 6,C 5,C 4,C 3) 1.29 0.000033 0.01 1.30
91. D(H 19,C 6,C 5,C 4) -107.90 0.000175 -0.33 -108.23
92. D(H 18,C 6,C 5,H 17) -42.16 0.000149 -0.54 -42.70
93. D(H 18,C 6,C 5,C 4) 137.62 0.000158 -0.49 137.12
94. D(C 7,C 6,C 5,H 17) -165.01 0.000005 -0.35 -165.36
95. D(C 7,C 6,C 5,C 4) 14.76 0.000014 -0.30 14.46
96. D(C 6,C 7,C 2,C 3) 58.79 0.000032 0.11 58.90
97. D(C 6,C 7,C 2,C 1) -176.46 -0.000108 0.16 -176.30
98. D(C 8,C 7,C 6,H 19) -45.38 0.000228 0.01 -45.37
99. D(C 8,C 7,C 6,H 18) 68.01 0.000095 0.15 68.16
100. D(C 2,C 7,C 6,H 19) 78.75 0.000012 0.18 78.93
101. D(C 2,C 7,C 6,H 18) -167.86 -0.000121 0.33 -167.54
102. D(C 2,C 7,C 6,C 5) -44.23 -0.000106 0.23 -44.00
103. D(C 8,C 7,C 2,H 13) 64.59 -0.000149 0.38 64.97
104. D(C 8,C 7,C 6,C 5) -168.36 0.000110 0.06 -168.30
105. D(C 8,C 7,C 2,C 3) -179.68 0.000007 0.24 -179.43
106. D(C 8,C 7,C 2,C 1) -54.93 -0.000134 0.30 -54.63
107. D(C 6,C 7,C 2,H 13) -56.94 -0.000123 0.24 -56.70
108. D(H 21,C 8,C 7,C 6) 78.96 -0.000059 0.51 79.47
109. D(H 21,C 8,C 7,C 2) -43.11 0.000027 0.34 -42.77
110. D(C 9,C 8,C 7,H 20) 19.67 0.000022 0.30 19.97
111. D(C 9,C 8,C 7,C 6) -97.57 -0.000083 0.49 -97.07
112. D(C 9,C 8,C 7,C 2) 140.36 0.000004 0.33 140.69
113. D(H 23,C 9,C 8,H 21) 0.46 0.000024 -0.08 0.38
114. D(H 23,C 9,C 8,C 7) 176.88 0.000052 -0.07 176.80
115. D(H 22,C 9,C 8,H 21) -179.95 0.000016 -0.08 -180.03
116. D(H 22,C 9,C 8,C 7) -3.54 0.000045 -0.07 -3.61
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.823 %)
Internal coordinates : 0.000 s ( 1.073 %)
B/P matrices and projection : 0.002 s (29.310 %)
Hessian update/contruction : 0.000 s ( 4.238 %)
Making the step : 0.001 s (12.715 %)
Converting the step to Cartesian: 0.000 s ( 1.198 %)
Storing new data : 0.000 s ( 0.340 %)
Checking convergence : 0.000 s ( 0.376 %)
Final printing : 0.003 s (49.911 %)
Total time : 0.006 s
Time for energy+gradient : 5.098 s
Time for complete geometry iter : 5.721 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.624807 0.802496 -0.180167
C 1.985307 -0.195878 0.453427
C 0.533180 -0.589210 0.337152
C 0.446016 -1.967388 -0.364404
C -0.960831 -2.386863 -0.685250
C -2.005588 -1.538207 -0.644157
C -1.863635 -0.082039 -0.301087
C -0.402127 0.432808 -0.346998
C -0.350512 1.800709 0.285059
C -0.381668 2.968560 -0.378881
H 3.706558 0.955206 -0.041082
H 2.103426 1.510111 -0.841719
H 2.578330 -0.863632 1.107078
H 0.143885 -0.733058 1.374186
H 0.937291 -2.737456 0.270394
H 1.053247 -1.937819 -1.299457
H -1.122959 -3.441330 -0.967293
H -3.019982 -1.907725 -0.872246
H -2.483317 0.538566 -0.983636
H -2.288409 0.108070 0.713608
H -0.107979 0.516797 -1.417870
H -0.341720 1.811437 1.391829
H -0.390856 3.001280 -1.481956
H -0.392460 3.934566 0.149264
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.960165 1.516497 -0.340467
1 C 6.0000 0 12.011 3.751686 -0.370155 0.856854
2 C 6.0000 0 12.011 1.007564 -1.113446 0.637126
3 C 6.0000 0 12.011 0.842848 -3.717825 -0.688625
4 C 6.0000 0 12.011 -1.815708 -4.510517 -1.294935
5 C 6.0000 0 12.011 -3.790012 -2.906791 -1.217281
6 C 6.0000 0 12.011 -3.521760 -0.155031 -0.568971
7 C 6.0000 0 12.011 -0.759910 0.817888 -0.655731
8 C 6.0000 0 12.011 -0.662371 3.402846 0.538683
9 C 6.0000 0 12.011 -0.721248 5.609766 -0.715982
10 H 1.0000 0 1.008 7.004379 1.805078 -0.077634
11 H 1.0000 0 1.008 3.974899 2.853696 -1.590619
12 H 1.0000 0 1.008 4.872337 -1.632028 2.092074
13 H 1.0000 0 1.008 0.271902 -1.385279 2.596835
14 H 1.0000 0 1.008 1.771223 -5.173041 0.510971
15 H 1.0000 0 1.008 1.990348 -3.661948 -2.455617
16 H 1.0000 0 1.008 -2.122086 -6.503170 -1.827919
17 H 1.0000 0 1.008 -5.706939 -3.605077 -1.648306
18 H 1.0000 0 1.008 -4.692788 1.017743 -1.858802
19 H 1.0000 0 1.008 -4.324466 0.204223 1.348524
20 H 1.0000 0 1.008 -0.204051 0.976606 -2.679386
21 H 1.0000 0 1.008 -0.645756 3.423119 2.630175
22 H 1.0000 0 1.008 -0.738612 5.671596 -2.800491
23 H 1.0000 0 1.008 -0.741642 7.435253 0.282069
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344303400086 0.00000000 0.00000000
C 2 1 0 1.508940853110 127.95711208 0.00000000
C 3 2 1 1.548920401296 108.72286159 111.74608269
C 4 3 2 1.502704092098 113.43859856 186.97842988
C 5 4 3 1.346633033191 122.94980652 13.93601055
C 6 5 4 1.502755894936 122.98015136 1.29966213
C 3 2 1 1.545115211414 116.37473707 345.93079854
C 8 3 2 1.507750788642 113.18864992 305.36633418
C 9 8 3 1.343750068805 125.49035218 140.68849202
H 1 2 3 1.101294828006 120.71227377 182.90128575
H 1 2 3 1.100094398929 122.39007289 3.91472903
H 2 1 3 1.106721188484 118.13590859 176.42117760
H 3 2 1 1.116996899949 107.30302173 226.72096590
H 4 3 2 1.112350418001 109.42914776 63.72935989
H 4 3 2 1.115314482948 108.99586182 309.59352782
H 5 4 3 1.103509986957 117.31352523 193.77873183
H 6 5 4 1.103432426132 119.72744265 181.11513276
H 7 6 5 1.111318781358 110.37979870 137.12130716
H 7 6 5 1.116323996720 109.66901852 251.77450718
H 8 3 2 1.113707451128 108.40655544 66.42336180
H 9 8 3 1.106856972409 115.35574256 317.22905461
H 10 9 8 1.103598076995 121.32020091 356.39097208
H 10 9 8 1.101009460874 121.71845333 176.80182519
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540365267061 0.00000000 0.00000000
C 2 1 0 2.851484964664 127.95711208 0.00000000
C 3 2 1 2.927035361693 108.72286159 111.74608269
C 4 3 2 2.839699194388 113.43859856 186.97842988
C 5 4 3 2.544767635623 122.94980652 13.93601055
C 6 5 4 2.839797087564 122.98015136 1.29966213
C 3 2 1 2.919844594928 116.37473707 345.93079854
C 8 3 2 2.849236068738 113.18864992 305.36633418
C 9 8 3 2.539319622480 125.49035218 140.68849202
H 1 2 3 2.081145617635 120.71227377 182.90128575
H 1 2 3 2.078877135436 122.39007289 3.91472903
H 2 1 3 2.091399952842 118.13590859 176.42117760
H 3 2 1 2.110818233342 107.30302173 226.72096590
H 4 3 2 2.102037654974 109.42914776 63.72935989
H 4 3 2 2.107638925967 108.99586182 309.59352782
H 5 4 3 2.085331661395 117.31352523 193.77873183
H 6 5 4 2.085185092677 119.72744265 181.11513276
H 7 6 5 2.100088144250 110.37979870 137.12130716
H 7 6 5 2.109546630524 109.66901852 251.77450718
H 8 3 2 2.104602075940 108.40655544 66.42336180
H 9 8 3 2.091656547275 115.35574256 317.22905461
H 10 9 8 2.085498127444 121.32020091 356.39097208
H 10 9 8 2.080606351908 121.71845333 176.80182519
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4872
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12266
la=0 lb=0: 1603 shell pairs
la=1 lb=0: 1826 shell pairs
la=1 lb=1: 545 shell pairs
la=2 lb=0: 536 shell pairs
la=2 lb=1: 310 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.85
MB left = 4086.15
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 510.628611745419 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.565e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104491
Total number of batches ... 1643
Average number of points per batch ... 63
Average number of grid points per atom ... 4354
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6141850105877893 0.00e+00 2.88e-04 1.83e-03 1.99e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6142317928208740 -4.68e-05 1.41e-04 8.07e-04 1.96e-04 0.1
3 -388.6142365199245887 -4.73e-06 6.72e-05 8.06e-04 1.41e-04 0.1
4 -388.6142353403159859 1.18e-06 4.87e-05 6.06e-04 3.17e-04 0.1
5 -388.6142368500323983 -1.51e-06 1.76e-05 1.11e-04 1.83e-05 0.1
6 -388.6142368082521443 4.18e-08 1.10e-05 7.15e-05 2.25e-05 0.1
7 -388.6142368815063719 -7.33e-08 4.05e-06 4.91e-05 8.29e-06 0.1
8 -388.6142368751620779 6.34e-09 2.79e-06 3.36e-05 2.00e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61423688437480 Eh -10574.73099 eV
Components:
Nuclear Repulsion : 510.62861174541933 Eh 13894.91093 eV
Electronic Energy : -899.24284862979414 Eh -24469.64192 eV
One Electron Energy: -1535.47461474186753 Eh -41782.38844 eV
Two Electron Energy: 636.23176611207339 Eh 17312.74652 eV
Virial components:
Potential Energy : -772.46890210624395 Eh -21019.94746 eV
Kinetic Energy : 383.85466522186914 Eh 10445.21647 eV
Virial Ratio : 2.01239941075030
DFT components:
N(Alpha) : 37.000028112343 electrons
N(Beta) : 37.000028112343 electrons
N(Total) : 74.000056224685 electrons
E(X) : -56.309805578573 Eh
E(C) : -2.429032990349 Eh
E(XC) : -58.738838568921 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.3443e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.3646e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.7864e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8303e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.9999e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.7313e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025381446
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639618330678
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000692770 0.000148856 -0.000043338
2 C : 0.000579667 -0.000082906 0.000193676
3 C : 0.000172052 -0.000181939 0.000172591
4 C : 0.000158631 -0.000485624 -0.000054796
5 C : -0.000170212 -0.000502286 -0.000137685
6 C : -0.000461401 -0.000275608 -0.000121724
7 C : -0.000505530 0.000019302 -0.000017762
8 C : -0.000153256 0.000144032 -0.000045338
9 C : -0.000174186 0.000533900 0.000142086
10 C : -0.000132031 0.000651604 -0.000079584
11 H : 0.000117020 0.000029907 -0.000004685
12 H : 0.000172691 0.000041929 -0.000026524
13 H : 0.000128041 -0.000011682 0.000063395
14 H : 0.000042952 -0.000050447 0.000104799
15 H : 0.000044521 -0.000140320 0.000015285
16 H : 0.000050212 -0.000136236 -0.000066933
17 H : -0.000033397 -0.000117267 -0.000035323
18 H : -0.000110613 -0.000057596 -0.000028306
19 H : -0.000149400 0.000006036 -0.000047198
20 H : -0.000149325 0.000004103 0.000039698
21 H : -0.000036939 0.000060869 -0.000069606
22 H : -0.000046092 0.000144744 0.000093170
23 H : -0.000020690 0.000147970 -0.000049730
24 H : -0.000015483 0.000108658 0.000003832
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 ... 0.0017947040
RMS gradient ... 0.0002115079
MAX gradient ... 0.0006927697
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000074878 0.000028644 0.000097288
2 C : -0.000107238 0.000083714 -0.000286810
3 C : -0.000217442 0.000388427 -0.000120647
4 C : 0.000150164 -0.000486137 0.000028555
5 C : -0.000009139 0.000522415 0.000056041
6 C : -0.000057694 -0.000108386 -0.000074556
7 C : -0.000334924 -0.000370679 -0.000198785
8 C : 0.000543713 -0.000157096 0.000247362
9 C : -0.000032885 -0.000095514 0.000152923
10 C : 0.000015395 -0.000034284 -0.000006894
11 H : -0.000000624 -0.000045464 0.000005515
12 H : -0.000042128 -0.000015130 0.000017551
13 H : -0.000043835 -0.000057256 0.000008370
14 H : -0.000011789 0.000105362 0.000032050
15 H : -0.000053340 0.000053134 0.000079364
16 H : -0.000045211 0.000057523 -0.000009326
17 H : 0.000101077 -0.000042919 0.000004075
18 H : -0.000011750 0.000079231 -0.000023984
19 H : 0.000015448 -0.000009569 -0.000006797
20 H : 0.000182781 0.000133461 0.000062006
21 H : -0.000145505 -0.000064648 -0.000044170
22 H : 0.000021923 -0.000010237 -0.000014913
23 H : -0.000005966 0.000040956 0.000008099
24 H : 0.000014091 0.000004452 -0.000012318
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001203579 -0.0000221935 -0.0002816266
Norm of the Cartesian gradient ... 0.0013174206
RMS gradient ... 0.0001552595
MAX gradient ... 0.0005437132
-------
TIMINGS
-------
Total SCF gradient time .... 0.726 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.029 sec ( 4.0%)
RI-J Coulomb gradient .... 0.147 sec ( 20.2%)
XC gradient .... 0.516 sec ( 71.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.639618331 Eh
Current gradient norm .... 0.001317421 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 .... 0.999747958
Lowest eigenvalues of augmented Hessian:
-0.000007925 0.004893841 0.012863921 0.017221886 0.017684153
Length of the computed step .... 0.022456045
The final length of the internal step .... 0.022456045
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0020849914
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0039636183 RMS(Int)= 0.0020840265
done
Storing new coordinates .... done
The predicted energy change is .... -0.000003964
Previously predicted energy change .... -0.000013406
Actually observed energy change .... -0.000017269
Ratio of predicted to observed change .... 1.288111074
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000172686 0.0000050000 NO
RMS gradient 0.0000880526 0.0001000000 YES
MAX gradient 0.0005027750 0.0003000000 NO
RMS step 0.0020849914 0.0020000000 NO
MAX step 0.0060430728 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0007 Max(Angles) 0.10
Max(Dihed) 0.35 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) 1.3443 -0.000060 0.0002 1.3445
2. B(C 2,C 1) 1.5089 -0.000127 0.0004 1.5093
3. B(C 3,C 2) 1.5489 0.000040 0.0001 1.5490
4. B(C 4,C 3) 1.5027 -0.000098 0.0003 1.5030
5. B(C 5,C 4) 1.3466 -0.000070 0.0003 1.3469
6. B(C 6,C 5) 1.5028 -0.000153 0.0005 1.5033
7. B(C 7,C 2) 1.5451 -0.000503 0.0007 1.5458
8. B(C 7,C 6) 1.5502 0.000146 -0.0000 1.5502
9. B(C 8,C 7) 1.5078 -0.000031 0.0002 1.5080
10. B(C 9,C 8) 1.3438 0.000011 -0.0000 1.3437
11. B(H 10,C 0) 1.1013 -0.000007 -0.0000 1.1013
12. B(H 11,C 0) 1.1001 0.000002 0.0001 1.1002
13. B(H 12,C 1) 1.1067 0.000015 -0.0001 1.1066
14. B(H 13,C 2) 1.1170 0.000019 -0.0001 1.1169
15. B(H 14,C 3) 1.1124 -0.000015 -0.0000 1.1123
16. B(H 15,C 3) 1.1153 -0.000013 0.0000 1.1154
17. B(H 16,C 4) 1.1035 0.000026 -0.0000 1.1035
18. B(H 17,C 5) 1.1034 -0.000011 0.0000 1.1035
19. B(H 18,C 6) 1.1113 -0.000011 0.0001 1.1114
20. B(H 19,C 6) 1.1163 0.000010 -0.0000 1.1163
21. B(H 20,C 7) 1.1137 -0.000001 -0.0001 1.1137
22. B(H 21,C 8) 1.1069 -0.000013 0.0001 1.1069
23. B(H 22,C 9) 1.1036 -0.000009 0.0001 1.1037
24. B(H 23,C 9) 1.1010 -0.000001 0.0001 1.1011
25. A(C 1,C 0,H 11) 122.39 -0.000040 0.03 122.42
26. A(H 10,C 0,H 11) 116.89 0.000058 -0.05 116.84
27. A(C 1,C 0,H 10) 120.71 -0.000017 0.02 120.73
28. A(C 0,C 1,H 12) 118.14 -0.000018 -0.01 118.12
29. A(C 2,C 1,H 12) 113.82 -0.000159 0.07 113.90
30. A(C 0,C 1,C 2) 127.96 0.000177 -0.06 127.90
31. A(C 3,C 2,H 13) 106.64 0.000049 -0.05 106.59
32. A(C 1,C 2,C 3) 108.72 -0.000082 0.06 108.78
33. A(C 1,C 2,H 13) 107.30 0.000026 0.01 107.32
34. A(C 7,C 2,H 13) 106.58 -0.000075 0.05 106.63
35. A(C 3,C 2,C 7) 110.73 0.000049 -0.07 110.66
36. A(C 1,C 2,C 7) 116.37 0.000037 -0.01 116.37
37. A(C 2,C 3,C 4) 113.44 -0.000130 -0.02 113.42
38. A(C 2,C 3,H 15) 109.00 -0.000022 0.01 109.00
39. A(C 4,C 3,H 15) 109.76 -0.000023 0.02 109.78
40. A(C 4,C 3,H 14) 110.00 0.000078 -0.01 110.00
41. A(C 2,C 3,H 14) 109.43 0.000029 0.01 109.44
42. A(H 14,C 3,H 15) 104.85 0.000084 -0.01 104.84
43. A(C 5,C 4,H 16) 119.74 0.000008 -0.01 119.72
44. A(C 3,C 4,H 16) 117.31 -0.000222 0.06 117.38
45. A(C 3,C 4,C 5) 122.95 0.000215 -0.05 122.90
46. A(C 4,C 5,H 17) 119.73 0.000157 -0.03 119.69
47. A(C 4,C 5,C 6) 122.98 -0.000168 0.05 123.03
48. A(C 6,C 5,H 17) 117.29 0.000011 -0.01 117.28
49. A(C 7,C 6,H 18) 108.79 0.000005 -0.04 108.75
50. A(C 5,C 6,H 18) 110.38 0.000017 0.00 110.38
51. A(H 18,C 6,H 19) 104.54 0.000056 0.02 104.55
52. A(C 5,C 6,C 7) 113.84 -0.000001 -0.01 113.83
53. A(C 7,C 6,H 19) 109.21 -0.000227 0.10 109.31
54. A(C 5,C 6,H 19) 109.67 0.000151 -0.06 109.61
55. A(C 6,C 7,C 8) 108.73 0.000054 0.01 108.74
56. A(C 2,C 7,C 8) 113.19 -0.000164 0.08 113.27
57. A(C 2,C 7,C 6) 109.75 0.000069 -0.00 109.75
58. A(C 8,C 7,H 20) 109.00 0.000141 -0.07 108.93
59. A(C 6,C 7,H 20) 107.61 -0.000178 0.01 107.62
60. A(C 2,C 7,H 20) 108.41 0.000076 -0.04 108.37
61. A(C 7,C 8,C 9) 125.49 0.000058 -0.02 125.47
62. A(C 9,C 8,H 21) 119.07 -0.000018 0.01 119.08
63. A(C 7,C 8,H 21) 115.36 -0.000040 0.00 115.36
64. A(H 22,C 9,H 23) 116.96 -0.000036 0.04 117.00
65. A(C 8,C 9,H 23) 121.72 -0.000016 -0.01 121.71
66. A(C 8,C 9,H 22) 121.32 0.000052 -0.03 121.29
67. D(C 2,C 1,C 0,H 10) -177.10 0.000019 -0.02 -177.12
68. D(C 2,C 1,C 0,H 11) 3.91 0.000013 -0.01 3.91
69. D(H 12,C 1,C 0,H 11) -179.66 0.000012 -0.02 -179.69
70. D(H 12,C 1,C 0,H 10) -0.68 0.000018 -0.04 -0.71
71. D(C 3,C 2,C 1,H 12) -64.80 0.000044 -0.30 -65.11
72. D(C 3,C 2,C 1,C 0) 111.75 0.000046 -0.32 111.42
73. D(H 13,C 2,C 1,C 0) -133.28 0.000075 -0.35 -133.63
74. D(C 7,C 2,C 1,H 12) 169.38 0.000019 -0.25 169.13
75. D(C 7,C 2,C 1,C 0) -14.07 0.000022 -0.27 -14.34
76. D(H 14,C 3,C 2,C 7) -167.24 0.000037 -0.24 -167.48
77. D(H 14,C 3,C 2,C 1) 63.73 0.000015 -0.23 63.50
78. D(C 4,C 3,C 2,H 13) 71.57 0.000031 -0.26 71.32
79. D(C 4,C 3,C 2,C 7) -43.99 0.000067 -0.26 -44.24
80. D(H 14,C 3,C 2,H 13) -51.68 0.000000 -0.24 -51.92
81. D(C 4,C 3,C 2,C 1) -173.02 0.000046 -0.24 -173.26
82. D(H 16,C 4,C 3,H 14) -43.29 -0.000049 0.21 -43.08
83. D(H 16,C 4,C 3,C 2) -166.22 -0.000052 0.21 -166.01
84. D(C 5,C 4,C 3,H 15) -108.25 0.000051 0.21 -108.04
85. D(C 5,C 4,C 3,H 14) 136.87 -0.000081 0.22 137.09
86. D(C 5,C 4,C 3,C 2) 13.94 -0.000084 0.22 14.16
87. D(H 17,C 5,C 4,H 16) 1.28 -0.000049 0.04 1.32
88. D(C 6,C 5,C 4,H 16) -178.54 -0.000042 0.02 -178.52
89. D(H 17,C 5,C 4,C 3) -178.88 -0.000017 0.04 -178.85
90. D(C 6,C 5,C 4,C 3) 1.30 -0.000010 0.01 1.31
91. D(H 19,C 6,C 5,C 4) -108.23 0.000169 -0.25 -108.47
92. D(H 18,C 6,C 5,H 17) -42.70 0.000012 -0.24 -42.94
93. D(H 18,C 6,C 5,C 4) 137.12 0.000005 -0.22 136.90
94. D(C 7,C 6,C 5,H 17) -165.36 -0.000007 -0.20 -165.56
95. D(C 7,C 6,C 5,C 4) 14.46 -0.000014 -0.17 14.29
96. D(C 6,C 7,C 2,C 3) 58.90 -0.000006 0.12 59.01
97. D(C 6,C 7,C 2,C 1) -176.30 -0.000047 0.13 -176.18
98. D(C 8,C 7,C 6,H 19) -45.37 0.000115 -0.03 -45.40
99. D(C 8,C 7,C 6,H 18) 68.16 0.000065 0.03 68.19
100. D(C 2,C 7,C 6,H 19) 78.93 -0.000009 0.08 79.01
101. D(C 2,C 7,C 6,H 18) -167.54 -0.000059 0.13 -167.40
102. D(C 2,C 7,C 6,C 5) -44.01 -0.000034 0.11 -43.90
103. D(C 8,C 7,C 2,H 13) 64.97 -0.000040 0.25 65.22
104. D(C 8,C 7,C 6,C 5) -168.31 0.000090 -0.00 -168.31
105. D(C 8,C 7,C 2,C 3) -179.43 0.000001 0.18 -179.25
106. D(C 8,C 7,C 2,C 1) -54.63 -0.000041 0.19 -54.44
107. D(C 6,C 7,C 2,H 13) -56.70 -0.000046 0.18 -56.52
108. D(H 21,C 8,C 7,C 6) 79.47 0.000036 0.10 79.56
109. D(H 21,C 8,C 7,C 2) -42.77 0.000019 0.03 -42.74
110. D(C 9,C 8,C 7,H 20) 19.97 -0.000072 0.11 20.08
111. D(C 9,C 8,C 7,C 6) -97.07 0.000033 0.14 -96.94
112. D(C 9,C 8,C 7,C 2) 140.69 0.000017 0.07 140.76
113. D(H 23,C 9,C 8,H 21) 0.38 0.000008 -0.01 0.37
114. D(H 23,C 9,C 8,C 7) 176.80 0.000010 -0.05 176.75
115. D(H 22,C 9,C 8,H 21) 179.97 0.000006 -0.01 179.96
116. D(H 22,C 9,C 8,C 7) -3.61 0.000009 -0.05 -3.66
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.329 %)
Internal coordinates : 0.000 s ( 0.391 %)
B/P matrices and projection : 0.001 s (17.208 %)
Hessian update/contruction : 0.000 s ( 4.790 %)
Making the step : 0.001 s (14.124 %)
Converting the step to Cartesian: 0.000 s ( 1.275 %)
Storing new data : 0.000 s ( 0.391 %)
Checking convergence : 0.000 s ( 0.473 %)
Final printing : 0.003 s (60.979 %)
Total time : 0.005 s
Time for energy+gradient : 4.861 s
Time for complete geometry iter : 5.480 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 10 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.625313 0.801155 -0.178484
C 1.985540 -0.196297 0.456771
C 0.533424 -0.590401 0.337743
C 0.446503 -1.966657 -0.367805
C -0.961031 -2.387261 -0.685466
C -2.005683 -1.538146 -0.642196
C -1.863582 -0.081192 -0.300278
C -0.401862 0.433012 -0.345890
C -0.349758 1.801775 0.284826
C -0.382534 2.968741 -0.380567
H 3.706551 0.955928 -0.037775
H 2.104956 1.506659 -0.843268
H 2.578212 -0.861581 1.113059
H 0.143022 -0.737982 1.373691
H 0.940778 -2.738027 0.263046
H 1.051084 -1.933368 -1.304493
H -1.124315 -3.441677 -0.966877
H -3.020586 -1.908187 -0.867273
H -2.482039 0.539039 -0.984359
H -2.290343 0.108943 0.713529
H -0.107377 0.517057 -1.416612
H -0.339814 1.813665 1.391652
H -0.392697 2.999438 -1.483743
H -0.393760 3.935362 0.146565
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.961122 1.513964 -0.337286
1 C 6.0000 0 12.011 3.752128 -0.370947 0.863171
2 C 6.0000 0 12.011 1.008026 -1.115696 0.638241
3 C 6.0000 0 12.011 0.843768 -3.716443 -0.695051
4 C 6.0000 0 12.011 -1.816086 -4.511270 -1.295343
5 C 6.0000 0 12.011 -3.790192 -2.906674 -1.213575
6 C 6.0000 0 12.011 -3.521660 -0.153430 -0.567444
7 C 6.0000 0 12.011 -0.759409 0.818273 -0.653638
8 C 6.0000 0 12.011 -0.660947 3.404862 0.538244
9 C 6.0000 0 12.011 -0.722885 5.610108 -0.719167
10 H 1.0000 0 1.008 7.004366 1.806442 -0.071385
11 H 1.0000 0 1.008 3.977791 2.847173 -1.593545
12 H 1.0000 0 1.008 4.872115 -1.628152 2.103377
13 H 1.0000 0 1.008 0.270273 -1.394584 2.595900
14 H 1.0000 0 1.008 1.777813 -5.174120 0.497086
15 H 1.0000 0 1.008 1.986261 -3.653535 -2.465134
16 H 1.0000 0 1.008 -2.124648 -6.503826 -1.827134
17 H 1.0000 0 1.008 -5.708081 -3.605951 -1.638909
18 H 1.0000 0 1.008 -4.690374 1.018636 -1.860170
19 H 1.0000 0 1.008 -4.328122 0.205873 1.348375
20 H 1.0000 0 1.008 -0.202914 0.977096 -2.677009
21 H 1.0000 0 1.008 -0.642156 3.427331 2.629841
22 H 1.0000 0 1.008 -0.742090 5.668116 -2.803868
23 H 1.0000 0 1.008 -0.744099 7.436756 0.276967
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344532367260 0.00000000 0.00000000
C 2 1 0 1.509346512006 127.89647200 0.00000000
C 3 2 1 1.549010532312 108.77754289 111.42411239
C 4 3 2 1.502986831595 113.41910525 186.73798192
C 5 4 3 1.346910149331 122.89663914 14.15548957
C 6 5 4 1.503268176182 123.02374044 1.31269745
C 3 2 1 1.545796888113 116.36675826 345.65881160
C 8 3 2 1.507989468284 113.26960124 305.56067014
C 9 8 3 1.343737960332 125.47274245 140.76234726
H 1 2 3 1.101285576442 120.73468548 182.88051638
H 1 2 3 1.100201317682 122.42194222 3.90606145
H 2 1 3 1.106606738994 118.12275037 176.40496443
H 3 2 1 1.116863138203 107.31673873 226.37457154
H 4 3 2 1.112336676571 109.44311412 63.50327669
H 4 3 2 1.115351916459 109.00108705 309.37244836
H 5 4 3 1.103469938584 117.37944154 193.99079993
H 6 5 4 1.103457612668 119.69529031 181.15050365
H 7 6 5 1.111369618501 110.38206600 136.89697521
H 7 6 5 1.116280519128 109.60373472 251.53082190
H 8 3 2 1.113656097064 108.37125627 66.55848543
H 9 8 3 1.106934249340 115.35776927 317.26326676
H 10 9 8 1.103650180237 121.28850078 356.33816171
H 10 9 8 1.101067254449 121.70785523 176.74700978
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540797952315 0.00000000 0.00000000
C 2 1 0 2.852251548881 127.89647200 0.00000000
C 3 2 1 2.927205684630 108.77754289 111.42411239
C 4 3 2 2.840233494604 113.41910525 186.73798192
C 5 4 3 2.545291309235 122.89663914 14.15548957
C 6 5 4 2.840765158824 123.02374044 1.31269745
C 3 2 1 2.921132777202 116.36675826 345.65881160
C 8 3 2 2.849687107895 113.26960124 305.56067014
C 9 8 3 2.539296740781 125.47274245 140.76234726
H 1 2 3 2.081128134714 120.73468548 182.88051638
H 1 2 3 2.079079182598 122.42194222 3.90606145
H 2 1 3 2.091183674650 118.12275037 176.40496443
H 3 2 1 2.110565460276 107.31673873 226.37457154
H 4 3 2 2.102011687435 109.44311412 63.50327669
H 4 3 2 2.107709665051 109.00108705 309.37244836
H 5 4 3 2.085255980939 117.37944154 193.99079993
H 6 5 4 2.085232688332 119.69529031 181.15050365
H 7 6 5 2.100184212528 110.38206600 136.89697521
H 7 6 5 2.109464469783 109.60373472 251.53082190
H 8 3 2 2.104505030822 108.37125627 66.55848543
H 9 8 3 2.091802579509 115.35776927 317.26326676
H 10 9 8 2.085596588301 121.28850078 356.33816171
H 10 9 8 2.080715565937 121.70785523 176.74700978
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4872
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12264
la=0 lb=0: 1603 shell pairs
la=1 lb=0: 1826 shell pairs
la=1 lb=1: 545 shell pairs
la=2 lb=0: 536 shell pairs
la=2 lb=1: 310 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.85
MB left = 4086.15
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 510.556270775460 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.583e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104493
Total number of batches ... 1642
Average number of points per batch ... 63
Average number of grid points per atom ... 4354
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6142297047564398 0.00e+00 1.71e-04 9.57e-04 1.19e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6142454495956144 -1.57e-05 8.10e-05 3.96e-04 1.18e-04 0.1
3 -388.6142469673817459 -1.52e-06 3.08e-05 3.42e-04 5.22e-05 0.1
4 -388.6142467117867909 2.56e-07 2.19e-05 2.65e-04 1.33e-04 0.1
5 -388.6142470250493943 -3.13e-07 8.71e-06 4.87e-05 1.02e-05 0.1
6 -388.6142470184142894 6.64e-09 5.36e-06 3.44e-05 1.15e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61424703363514 Eh -10574.73127 eV
Components:
Nuclear Repulsion : 510.55627077546035 Eh 13892.94243 eV
Electronic Energy : -899.17051780909549 Eh -24467.67370 eV
One Electron Energy: -1535.33192609601133 Eh -41778.50569 eV
Two Electron Energy: 636.16140828691584 Eh 17310.83199 eV
Virial components:
Potential Energy : -772.46402090504262 Eh -21019.81464 eV
Kinetic Energy : 383.84977387140748 Eh 10445.08336 eV
Virial Ratio : 2.01241233807220
DFT components:
N(Alpha) : 37.000028699786 electrons
N(Beta) : 37.000028699786 electrons
N(Total) : 74.000057399572 electrons
E(X) : -56.308671830472 Eh
E(C) : -2.428923400428 Eh
E(XC) : -58.737595230900 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.6351e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4388e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.3613e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0023e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1508e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.9969e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025376608
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639623642071
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000692713 0.000148704 -0.000042858
2 C : 0.000579334 -0.000082842 0.000194624
3 C : 0.000172112 -0.000182269 0.000172496
4 C : 0.000158432 -0.000485363 -0.000056109
5 C : -0.000170056 -0.000502144 -0.000137717
6 C : -0.000461340 -0.000275546 -0.000121049
7 C : -0.000505574 0.000019420 -0.000017569
8 C : -0.000153148 0.000144059 -0.000045135
9 C : -0.000174123 0.000534343 0.000141733
10 C : -0.000131998 0.000651146 -0.000080040
11 H : 0.000117013 0.000029916 -0.000004571
12 H : 0.000172940 0.000041943 -0.000026543
13 H : 0.000127977 -0.000011632 0.000063770
14 H : 0.000042867 -0.000050766 0.000104695
15 H : 0.000044559 -0.000140312 0.000014803
16 H : 0.000050155 -0.000136237 -0.000067405
17 H : -0.000033458 -0.000117245 -0.000035292
18 H : -0.000110659 -0.000057626 -0.000028083
19 H : -0.000149362 0.000006089 -0.000047125
20 H : -0.000149375 0.000004098 0.000039785
21 H : -0.000036921 0.000060961 -0.000069416
22 H : -0.000046021 0.000144832 0.000093080
23 H : -0.000020636 0.000147926 -0.000049801
24 H : -0.000015431 0.000108546 0.000003729
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 ... 0.0017944916
RMS gradient ... 0.0002114829
MAX gradient ... 0.0006927131
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000159598 0.000105176 0.000028678
2 C : 0.000018710 -0.000131285 0.000009859
3 C : -0.000222177 0.000251941 0.000019112
4 C : 0.000134687 -0.000380202 0.000044746
5 C : 0.000100807 0.000065006 0.000015502
6 C : -0.000187035 -0.000086729 -0.000048697
7 C : -0.000356773 -0.000009587 -0.000056013
8 C : 0.000359866 -0.000143452 0.000064779
9 C : -0.000013128 0.000127456 -0.000007128
10 C : -0.000008834 -0.000004696 -0.000009457
11 H : -0.000022508 0.000005781 -0.000021349
12 H : -0.000001767 0.000050083 -0.000039674
13 H : -0.000007595 0.000002887 -0.000035891
14 H : 0.000021193 0.000003331 -0.000021793
15 H : -0.000052738 0.000039151 0.000050405
16 H : -0.000029622 0.000040832 -0.000023452
17 H : 0.000048493 -0.000025794 -0.000021194
18 H : -0.000002698 0.000039711 -0.000008594
19 H : 0.000053397 0.000043339 -0.000033680
20 H : 0.000085417 0.000031502 0.000032298
21 H : -0.000109859 0.000000187 0.000005580
22 H : 0.000028303 -0.000030540 0.000034775
23 H : 0.000006351 -0.000019495 -0.000028153
24 H : -0.000002088 0.000025399 0.000049339
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001032209 -0.0000183335 -0.0002765994
Norm of the Cartesian gradient ... 0.0008665292
RMS gradient ... 0.0001021214
MAX gradient ... 0.0003802023
-------
TIMINGS
-------
Total SCF gradient time .... 0.726 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.031 sec ( 4.2%)
RI-J Coulomb gradient .... 0.147 sec ( 20.2%)
XC gradient .... 0.514 sec ( 70.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.639623642 Eh
Current gradient norm .... 0.000866529 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 .... 0.999840727
Lowest eigenvalues of augmented Hessian:
-0.000003427 0.004435154 0.009644168 0.017320602 0.017797034
Length of the computed step .... 0.017849973
The final length of the internal step .... 0.017849973
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0016573284
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0031861553 RMS(Int)= 0.0016568017
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001714
Previously predicted energy change .... -0.000003964
Actually observed energy change .... -0.000005311
Ratio of predicted to observed change .... 1.339754923
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000053114 0.0000050000 NO
RMS gradient 0.0000566268 0.0001000000 YES
MAX gradient 0.0002056691 0.0003000000 YES
RMS step 0.0016573284 0.0020000000 YES
MAX step 0.0050378951 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0005 Max(Angles) 0.07
Max(Dihed) 0.29 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3445 0.000204 -0.0000 1.3445
2. B(C 2,C 1) 1.5093 0.000146 0.0000 1.5094
3. B(C 3,C 2) 1.5490 0.000154 -0.0003 1.5488
4. B(C 4,C 3) 1.5030 0.000023 0.0001 1.5031
5. B(C 5,C 4) 1.3469 0.000197 0.0000 1.3469
6. B(C 6,C 5) 1.5033 0.000119 0.0001 1.5034
7. B(C 7,C 2) 1.5458 -0.000105 0.0005 1.5463
8. B(C 7,C 6) 1.5502 0.000206 -0.0004 1.5498
9. B(C 8,C 7) 1.5080 0.000107 -0.0000 1.5080
10. B(C 9,C 8) 1.3437 -0.000008 -0.0000 1.3437
11. B(H 10,C 0) 1.1013 -0.000024 0.0000 1.1013
12. B(H 11,C 0) 1.1002 0.000059 -0.0000 1.1002
13. B(H 12,C 1) 1.1066 -0.000028 -0.0000 1.1066
14. B(H 13,C 2) 1.1169 -0.000029 -0.0000 1.1168
15. B(H 14,C 3) 1.1123 -0.000022 0.0000 1.1124
16. B(H 15,C 3) 1.1154 0.000007 0.0000 1.1154
17. B(H 16,C 4) 1.1035 0.000023 -0.0001 1.1034
18. B(H 17,C 5) 1.1035 -0.000010 0.0000 1.1035
19. B(H 18,C 6) 1.1114 0.000014 0.0000 1.1114
20. B(H 19,C 6) 1.1163 0.000002 -0.0000 1.1163
21. B(H 20,C 7) 1.1137 -0.000035 0.0000 1.1137
22. B(H 21,C 8) 1.1069 0.000036 -0.0000 1.1069
23. B(H 22,C 9) 1.1037 0.000026 -0.0000 1.1036
24. B(H 23,C 9) 1.1011 0.000047 -0.0000 1.1010
25. A(C 1,C 0,H 11) 122.42 0.000025 0.00 122.43
26. A(H 10,C 0,H 11) 116.84 -0.000035 -0.01 116.82
27. A(C 1,C 0,H 10) 120.73 0.000010 0.01 120.74
28. A(C 0,C 1,H 12) 118.12 -0.000054 0.01 118.13
29. A(C 2,C 1,H 12) 113.89 -0.000047 0.04 113.93
30. A(C 0,C 1,C 2) 127.90 0.000101 -0.05 127.85
31. A(C 3,C 2,H 13) 106.59 -0.000024 -0.01 106.58
32. A(C 1,C 2,C 3) 108.78 -0.000035 0.04 108.82
33. A(C 1,C 2,H 13) 107.32 0.000015 0.01 107.33
34. A(C 7,C 2,H 13) 106.63 -0.000017 0.03 106.66
35. A(C 3,C 2,C 7) 110.66 0.000044 -0.06 110.60
36. A(C 1,C 2,C 7) 116.37 0.000014 -0.01 116.36
37. A(C 2,C 3,C 4) 113.42 -0.000037 -0.01 113.41
38. A(C 2,C 3,H 15) 109.00 -0.000021 0.02 109.02
39. A(C 4,C 3,H 15) 109.78 -0.000033 0.02 109.80
40. A(C 4,C 3,H 14) 110.00 0.000035 -0.01 109.98
41. A(C 2,C 3,H 14) 109.44 0.000005 0.01 109.46
42. A(H 14,C 3,H 15) 104.84 0.000059 -0.03 104.81
43. A(C 5,C 4,H 16) 119.72 0.000015 -0.00 119.72
44. A(C 3,C 4,H 16) 117.38 -0.000096 0.05 117.43
45. A(C 3,C 4,C 5) 122.90 0.000081 -0.05 122.85
46. A(C 4,C 5,H 17) 119.70 0.000070 -0.03 119.67
47. A(C 4,C 5,C 6) 123.02 -0.000072 0.03 123.05
48. A(C 6,C 5,H 17) 117.28 0.000001 -0.00 117.28
49. A(C 7,C 6,H 18) 108.75 -0.000043 0.01 108.76
50. A(C 5,C 6,H 18) 110.38 0.000062 -0.02 110.37
51. A(H 18,C 6,H 19) 104.55 0.000043 -0.02 104.53
52. A(C 5,C 6,C 7) 113.82 -0.000030 0.01 113.84
53. A(C 7,C 6,H 19) 109.31 -0.000081 0.07 109.38
54. A(C 5,C 6,H 19) 109.60 0.000053 -0.05 109.55
55. A(C 6,C 7,C 8) 108.74 -0.000003 0.02 108.76
56. A(C 2,C 7,C 8) 113.27 -0.000056 0.05 113.32
57. A(C 2,C 7,C 6) 109.75 0.000059 -0.02 109.73
58. A(C 8,C 7,H 20) 108.93 0.000022 -0.04 108.90
59. A(C 6,C 7,H 20) 107.62 -0.000105 0.04 107.66
60. A(C 2,C 7,H 20) 108.37 0.000079 -0.05 108.32
61. A(C 7,C 8,C 9) 125.47 0.000067 -0.02 125.45
62. A(C 9,C 8,H 21) 119.08 -0.000001 0.00 119.08
63. A(C 7,C 8,H 21) 115.36 -0.000066 0.01 115.37
64. A(H 22,C 9,H 23) 117.00 0.000037 0.00 117.01
65. A(C 8,C 9,H 23) 121.71 -0.000033 0.01 121.71
66. A(C 8,C 9,H 22) 121.29 -0.000004 -0.01 121.28
67. D(C 2,C 1,C 0,H 10) -177.12 0.000002 -0.01 -177.13
68. D(C 2,C 1,C 0,H 11) 3.91 -0.000002 0.00 3.91
69. D(H 12,C 1,C 0,H 11) -179.69 0.000005 -0.02 -179.71
70. D(H 12,C 1,C 0,H 10) -0.71 0.000010 -0.03 -0.74
71. D(C 3,C 2,C 1,H 12) -65.11 0.000050 -0.27 -65.38
72. D(C 3,C 2,C 1,C 0) 111.42 0.000057 -0.29 111.14
73. D(H 13,C 2,C 1,C 0) -133.63 0.000019 -0.27 -133.90
74. D(C 7,C 2,C 1,H 12) 169.13 0.000011 -0.22 168.91
75. D(C 7,C 2,C 1,C 0) -14.34 0.000018 -0.24 -14.58
76. D(H 14,C 3,C 2,C 7) -167.48 0.000028 -0.21 -167.69
77. D(H 14,C 3,C 2,C 1) 63.50 0.000005 -0.19 63.32
78. D(C 4,C 3,C 2,H 13) 71.31 0.000040 -0.22 71.09
79. D(C 4,C 3,C 2,C 7) -44.25 0.000051 -0.22 -44.47
80. D(H 14,C 3,C 2,H 13) -51.92 0.000017 -0.21 -52.13
81. D(C 4,C 3,C 2,C 1) -173.26 0.000027 -0.20 -173.46
82. D(H 16,C 4,C 3,H 14) -43.08 -0.000039 0.19 -42.89
83. D(H 16,C 4,C 3,C 2) -166.01 -0.000045 0.19 -165.82
84. D(C 5,C 4,C 3,H 15) -108.04 0.000037 0.15 -107.89
85. D(C 5,C 4,C 3,H 14) 137.09 -0.000035 0.18 137.27
86. D(C 5,C 4,C 3,C 2) 14.16 -0.000041 0.18 14.33
87. D(H 17,C 5,C 4,H 16) 1.32 -0.000024 0.02 1.34
88. D(C 6,C 5,C 4,H 16) -178.52 -0.000015 0.01 -178.51
89. D(H 17,C 5,C 4,C 3) -178.85 -0.000029 0.03 -178.82
90. D(C 6,C 5,C 4,C 3) 1.31 -0.000020 0.02 1.33
91. D(H 19,C 6,C 5,C 4) -108.47 0.000081 -0.20 -108.66
92. D(H 18,C 6,C 5,H 17) -42.94 -0.000027 -0.14 -43.08
93. D(H 18,C 6,C 5,C 4) 136.90 -0.000036 -0.13 136.77
94. D(C 7,C 6,C 5,H 17) -165.56 0.000003 -0.15 -165.71
95. D(C 7,C 6,C 5,C 4) 14.28 -0.000006 -0.14 14.15
96. D(C 6,C 7,C 2,C 3) 59.01 -0.000021 0.10 59.11
97. D(C 6,C 7,C 2,C 1) -176.18 -0.000020 0.10 -176.08
98. D(C 8,C 7,C 6,H 19) -45.40 0.000026 0.01 -45.39
99. D(C 8,C 7,C 6,H 18) 68.19 0.000013 0.02 68.21
100. D(C 2,C 7,C 6,H 19) 79.01 -0.000007 0.07 79.08
101. D(C 2,C 7,C 6,H 18) -167.40 -0.000021 0.08 -167.32
102. D(C 2,C 7,C 6,C 5) -43.90 0.000006 0.07 -43.83
103. D(C 8,C 7,C 2,H 13) 65.22 -0.000005 0.16 65.38
104. D(C 8,C 7,C 6,C 5) -168.31 0.000040 0.02 -168.29
105. D(C 8,C 7,C 2,C 3) -179.25 -0.000020 0.14 -179.11
106. D(C 8,C 7,C 2,C 1) -54.44 -0.000020 0.14 -54.30
107. D(C 6,C 7,C 2,H 13) -56.52 -0.000005 0.12 -56.40
108. D(H 21,C 8,C 7,C 6) 79.56 0.000047 -0.05 79.51
109. D(H 21,C 8,C 7,C 2) -42.74 0.000011 -0.07 -42.81
110. D(C 9,C 8,C 7,H 20) 20.08 -0.000058 0.01 20.09
111. D(C 9,C 8,C 7,C 6) -96.94 0.000058 -0.03 -96.97
112. D(C 9,C 8,C 7,C 2) 140.76 0.000022 -0.05 140.72
113. D(H 23,C 9,C 8,H 21) 0.37 0.000001 0.01 0.37
114. D(H 23,C 9,C 8,C 7) 176.75 -0.000012 -0.02 176.73
115. D(H 22,C 9,C 8,H 21) 179.96 0.000004 0.00 179.96
116. D(H 22,C 9,C 8,C 7) -3.66 -0.000009 -0.02 -3.69
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.346 %)
Internal coordinates : 0.000 s ( 0.407 %)
B/P matrices and projection : 0.001 s (16.429 %)
Hessian update/contruction : 0.000 s ( 4.662 %)
Making the step : 0.001 s (13.457 %)
Converting the step to Cartesian: 0.000 s ( 1.181 %)
Storing new data : 0.000 s ( 0.346 %)
Checking convergence : 0.000 s ( 0.407 %)
Final printing : 0.003 s (62.744 %)
Total time : 0.005 s
Time for energy+gradient : 4.550 s
Time for complete geometry iter : 5.167 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 11 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.625059 0.800062 -0.177642
C 1.985145 -0.196271 0.459192
C 0.533356 -0.591103 0.338058
C 0.446947 -1.965479 -0.370664
C -0.960924 -2.387415 -0.685633
C -2.005502 -1.538287 -0.640430
C -1.863369 -0.080976 -0.299557
C -0.402032 0.433229 -0.345223
C -0.349732 1.802288 0.284779
C -0.381822 2.968702 -0.381611
H 3.705917 0.956366 -0.035568
H 2.105240 1.503407 -0.845099
H 2.577284 -0.859541 1.117958
H 0.142019 -0.741182 1.373254
H 0.943933 -2.737875 0.256855
H 1.049375 -1.929254 -1.308644
H -1.124843 -3.441881 -0.966279
H -3.020777 -1.908938 -0.862947
H -2.481899 0.538510 -0.984293
H -2.291489 0.109221 0.713659
H -0.106792 0.517284 -1.415748
H -0.340730 1.815036 1.391597
H -0.391089 2.998304 -1.484825
H -0.393273 3.935795 0.144607
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.960642 1.511897 -0.335695
1 C 6.0000 0 12.011 3.751381 -0.370898 0.867748
2 C 6.0000 0 12.011 1.007898 -1.117023 0.638836
3 C 6.0000 0 12.011 0.844608 -3.714218 -0.700454
4 C 6.0000 0 12.011 -1.815883 -4.511560 -1.295658
5 C 6.0000 0 12.011 -3.789850 -2.906942 -1.210238
6 C 6.0000 0 12.011 -3.521256 -0.153023 -0.566080
7 C 6.0000 0 12.011 -0.759730 0.818684 -0.652377
8 C 6.0000 0 12.011 -0.660898 3.405831 0.538154
9 C 6.0000 0 12.011 -0.721540 5.610033 -0.721141
10 H 1.0000 0 1.008 7.003168 1.807271 -0.067213
11 H 1.0000 0 1.008 3.978327 2.841028 -1.597006
12 H 1.0000 0 1.008 4.870361 -1.624297 2.112634
13 H 1.0000 0 1.008 0.268377 -1.400632 2.595073
14 H 1.0000 0 1.008 1.783775 -5.173834 0.485386
15 H 1.0000 0 1.008 1.983030 -3.645762 -2.472980
16 H 1.0000 0 1.008 -2.125645 -6.504213 -1.826003
17 H 1.0000 0 1.008 -5.708442 -3.607371 -1.630733
18 H 1.0000 0 1.008 -4.690110 1.017637 -1.860044
19 H 1.0000 0 1.008 -4.330287 0.206398 1.348621
20 H 1.0000 0 1.008 -0.201808 0.977524 -2.675376
21 H 1.0000 0 1.008 -0.643886 3.429921 2.629738
22 H 1.0000 0 1.008 -0.739052 5.665973 -2.805913
23 H 1.0000 0 1.008 -0.743178 7.437575 0.273268
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344516790496 0.00000000 0.00000000
C 2 1 0 1.509389708443 127.85101183 0.00000000
C 3 2 1 1.548762023122 108.81530516 111.13583170
C 4 3 2 1.503108551187 113.40624252 186.53833938
C 5 4 3 1.346924145702 122.84680211 14.33387837
C 6 5 4 1.503380537352 123.05129987 1.33069938
C 3 2 1 1.546311460810 116.36010224 345.42177833
C 8 3 2 1.507965910319 113.31752926 305.69715217
C 9 8 3 1.343736159847 125.45489732 140.71615860
H 1 2 3 1.101304132180 120.74218375 182.87156461
H 1 2 3 1.100184560013 122.42675717 3.90821291
H 2 1 3 1.106583722230 118.12898636 176.38660701
H 3 2 1 1.116825722594 107.32509824 226.10209898
H 4 3 2 1.112371538024 109.45763222 63.31551898
H 4 3 2 1.115364381994 109.01850168 309.20097065
H 5 4 3 1.103418158563 117.43192823 194.18089026
H 6 5 4 1.103484723175 119.67075555 181.18134605
H 7 6 5 1.111398789809 110.36519850 136.76905407
H 7 6 5 1.116274835739 109.55488467 251.33582404
H 8 3 2 1.113667369975 108.32404128 66.64614437
H 9 8 3 1.106928576161 115.37105233 317.19104060
H 10 9 8 1.103649828795 121.27931337 356.31469223
H 10 9 8 1.101048312210 121.71304219 176.72822840
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540768516497 0.00000000 0.00000000
C 2 1 0 2.852333178316 127.85101183 0.00000000
C 3 2 1 2.926736070318 108.81530516 111.13583170
C 4 3 2 2.840463511299 113.40624252 186.53833938
C 5 4 3 2.545317758542 122.84680211 14.33387837
C 6 5 4 2.840977490663 123.05129987 1.33069938
C 3 2 1 2.922105178674 116.36010224 345.42177833
C 8 3 2 2.849642589792 113.31752926 305.69715217
C 9 8 3 2.539293338358 125.45489732 140.71615860
H 1 2 3 2.081163199977 120.74218375 182.87156461
H 1 2 3 2.079047515194 122.42675717 3.90821291
H 2 1 3 2.091140179270 118.12898636 176.38660701
H 3 2 1 2.110494755021 107.32509824 226.10209898
H 4 3 2 2.102077566035 109.45763222 63.31551898
H 4 3 2 2.107733221499 109.01850168 309.20097065
H 5 4 3 2.085158130879 117.43192823 194.18089026
H 6 5 4 2.085283919766 119.67075555 181.18134605
H 7 6 5 2.100239338311 110.36519850 136.76905407
H 7 6 5 2.109453729734 109.55488467 251.33582404
H 8 3 2 2.104526333537 108.32404128 66.64614437
H 9 8 3 2.091791858756 115.37105233 317.19104060
H 10 9 8 2.085595924171 121.27931337 356.31469223
H 10 9 8 2.080679770292 121.71304219 176.72822840
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4871
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12265
la=0 lb=0: 1603 shell pairs
la=1 lb=0: 1826 shell pairs
la=1 lb=1: 545 shell pairs
la=2 lb=0: 536 shell pairs
la=2 lb=1: 309 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.85
MB left = 4086.15
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 510.561682909406 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.590e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104490
Total number of batches ... 1642
Average number of points per batch ... 63
Average number of grid points per atom ... 4354
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6142370252838987 0.00e+00 1.33e-04 8.13e-04 9.53e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6142475498207318 -1.05e-05 6.52e-05 3.45e-04 9.47e-05 0.1
3 -388.6142486302898646 -1.08e-06 9.12e-06 7.89e-05 7.40e-06 0.1
4 -388.6142486237616254 6.53e-09 4.62e-06 4.07e-05 1.57e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61424863908854 Eh -10574.73131 eV
Components:
Nuclear Repulsion : 510.56168290940610 Eh 13893.08970 eV
Electronic Energy : -899.17593154849465 Eh -24467.82102 eV
One Electron Energy: -1535.34338667097040 Eh -41778.81755 eV
Two Electron Energy: 636.16745512247576 Eh 17310.99653 eV
Virial components:
Potential Energy : -772.46372769360596 Eh -21019.80666 eV
Kinetic Energy : 383.84947905451742 Eh 10445.07534 eV
Virial Ratio : 2.01241311984142
DFT components:
N(Alpha) : 37.000029716211 electrons
N(Beta) : 37.000029716211 electrons
N(Total) : 74.000059432421 electrons
E(X) : -56.308611471681 Eh
E(C) : -2.428916505745 Eh
E(XC) : -58.737527977426 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.5282e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.0654e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.6198e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.4633e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5748e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.0279e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 1.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025377314
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639625953000
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000692806 0.000148497 -0.000042563
2 C : 0.000579221 -0.000082851 0.000195399
3 C : 0.000172067 -0.000182480 0.000172397
4 C : 0.000158322 -0.000485149 -0.000057200
5 C : -0.000169939 -0.000502111 -0.000137771
6 C : -0.000461296 -0.000275614 -0.000120488
7 C : -0.000505689 0.000019399 -0.000017336
8 C : -0.000153115 0.000144061 -0.000045021
9 C : -0.000174238 0.000534703 0.000141555
10 C : -0.000131874 0.000651098 -0.000080403
11 H : 0.000117085 0.000029925 -0.000004476
12 H : 0.000173096 0.000041990 -0.000026557
13 H : 0.000127956 -0.000011608 0.000064106
14 H : 0.000042782 -0.000050969 0.000104590
15 H : 0.000044632 -0.000140330 0.000014422
16 H : 0.000050134 -0.000136238 -0.000067802
17 H : -0.000033495 -0.000117268 -0.000035268
18 H : -0.000110702 -0.000057676 -0.000027902
19 H : -0.000149405 0.000006124 -0.000047091
20 H : -0.000149398 0.000004109 0.000039847
21 H : -0.000036916 0.000061023 -0.000069247
22 H : -0.000046038 0.000144903 0.000093031
23 H : -0.000020611 0.000147951 -0.000049881
24 H : -0.000015385 0.000108510 0.000003660
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 ... 0.0017946426
RMS gradient ... 0.0002115007
MAX gradient ... 0.0006928058
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000088709 0.000083811 0.000004466
2 C : 0.000072870 -0.000136291 0.000084102
3 C : -0.000136108 0.000060538 0.000066054
4 C : 0.000078076 -0.000127602 0.000040646
5 C : 0.000070584 -0.000131992 -0.000010211
6 C : -0.000123977 -0.000044958 -0.000004200
7 C : -0.000164691 0.000144183 0.000023882
8 C : 0.000102332 -0.000072546 -0.000047021
9 C : 0.000007205 0.000155984 -0.000062171
10 C : -0.000023871 0.000009563 -0.000008680
11 H : -0.000018170 0.000018262 -0.000016148
12 H : 0.000014774 0.000042108 -0.000038642
13 H : 0.000010703 0.000011782 -0.000041358
14 H : 0.000033802 -0.000029966 -0.000022638
15 H : -0.000037107 0.000012843 0.000029524
16 H : -0.000022857 0.000001459 -0.000020879
17 H : 0.000009591 -0.000001808 -0.000025252
18 H : 0.000002606 0.000000953 -0.000002954
19 H : 0.000041969 0.000046438 -0.000021404
20 H : -0.000003381 -0.000027130 0.000000043
21 H : -0.000031514 0.000027499 0.000021542
22 H : 0.000022195 -0.000028669 0.000032791
23 H : 0.000012308 -0.000029831 -0.000025108
24 H : -0.000006049 0.000015371 0.000043616
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000902711 -0.0000138239 -0.0002733306
Norm of the Cartesian gradient ... 0.0005083390
RMS gradient ... 0.0000599083
MAX gradient ... 0.0001646909
-------
TIMINGS
-------
Total SCF gradient time .... 0.745 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.047 sec ( 6.3%)
RI-J Coulomb gradient .... 0.146 sec ( 19.6%)
XC gradient .... 0.507 sec ( 68.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.639625953 Eh
Current gradient norm .... 0.000508339 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 .... 0.999908054
Lowest eigenvalues of augmented Hessian:
-0.000001511 0.003857062 0.007546046 0.017213636 0.017912061
Length of the computed step .... 0.013561586
The final length of the internal step .... 0.013561586
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0012591617
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0025160009 RMS(Int)= 0.0012589698
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000755
Previously predicted energy change .... -0.000001714
Actually observed energy change .... -0.000002311
Ratio of predicted to observed change .... 1.348244356
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000023109 0.0000050000 YES
RMS gradient 0.0000434425 0.0001000000 YES
MAX gradient 0.0001770137 0.0003000000 YES
RMS step 0.0012591617 0.0020000000 YES
MAX step 0.0041752074 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.04
Max(Dihed) 0.24 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) 1.3445 0.000176 -0.0001 1.3444
2. B(C 2,C 1) 1.5094 0.000168 -0.0001 1.5092
3. B(C 3,C 2) 1.5488 0.000102 -0.0003 1.5485
4. B(C 4,C 3) 1.5031 0.000049 0.0000 1.5031
5. B(C 5,C 4) 1.3469 0.000177 -0.0001 1.3468
6. B(C 6,C 5) 1.5034 0.000169 -0.0001 1.5033
7. B(C 7,C 2) 1.5463 0.000093 0.0002 1.5465
8. B(C 7,C 6) 1.5498 0.000114 -0.0003 1.5495
9. B(C 8,C 7) 1.5080 0.000104 -0.0001 1.5078
10. B(C 9,C 8) 1.3437 -0.000012 0.0000 1.3437
11. B(H 10,C 0) 1.1013 -0.000018 0.0000 1.1013
12. B(H 11,C 0) 1.1002 0.000045 -0.0001 1.1001
13. B(H 12,C 1) 1.1066 -0.000027 0.0000 1.1066
14. B(H 13,C 2) 1.1168 -0.000029 0.0000 1.1168
15. B(H 14,C 3) 1.1124 -0.000009 0.0000 1.1124
16. B(H 15,C 3) 1.1154 0.000007 0.0000 1.1154
17. B(H 16,C 4) 1.1034 0.000007 -0.0000 1.1034
18. B(H 17,C 5) 1.1035 -0.000003 0.0000 1.1035
19. B(H 18,C 6) 1.1114 0.000015 0.0000 1.1114
20. B(H 19,C 6) 1.1163 -0.000003 0.0000 1.1163
21. B(H 20,C 7) 1.1137 -0.000027 0.0000 1.1137
22. B(H 21,C 8) 1.1069 0.000034 -0.0000 1.1069
23. B(H 22,C 9) 1.1036 0.000022 -0.0000 1.1036
24. B(H 23,C 9) 1.1010 0.000035 -0.0000 1.1010
25. A(C 1,C 0,H 11) 122.43 0.000035 -0.00 122.42
26. A(H 10,C 0,H 11) 116.82 -0.000046 0.00 116.83
27. A(C 1,C 0,H 10) 120.74 0.000011 0.00 120.74
28. A(C 0,C 1,H 12) 118.13 -0.000032 0.01 118.14
29. A(C 2,C 1,H 12) 113.93 0.000019 0.01 113.95
30. A(C 0,C 1,C 2) 127.85 0.000014 -0.02 127.83
31. A(C 3,C 2,H 13) 106.58 -0.000041 0.01 106.59
32. A(C 1,C 2,C 3) 108.82 0.000004 0.02 108.84
33. A(C 1,C 2,H 13) 107.33 0.000003 0.00 107.33
34. A(C 7,C 2,H 13) 106.66 0.000020 0.00 106.66
35. A(C 3,C 2,C 7) 110.60 0.000023 -0.04 110.57
36. A(C 1,C 2,C 7) 116.36 -0.000013 0.00 116.36
37. A(C 2,C 3,C 4) 113.41 0.000020 -0.01 113.39
38. A(C 2,C 3,H 15) 109.02 0.000007 0.01 109.03
39. A(C 4,C 3,H 15) 109.80 -0.000042 0.02 109.82
40. A(C 4,C 3,H 14) 109.98 0.000001 -0.00 109.98
41. A(C 2,C 3,H 14) 109.46 -0.000011 0.01 109.47
42. A(H 14,C 3,H 15) 104.81 0.000026 -0.02 104.79
43. A(C 5,C 4,H 16) 119.72 0.000016 -0.00 119.72
44. A(C 3,C 4,H 16) 117.43 -0.000005 0.03 117.46
45. A(C 3,C 4,C 5) 122.85 -0.000012 -0.03 122.82
46. A(C 4,C 5,H 17) 119.67 -0.000005 -0.01 119.66
47. A(C 4,C 5,C 6) 123.05 0.000003 0.01 123.06
48. A(C 6,C 5,H 17) 117.28 0.000002 -0.00 117.28
49. A(C 7,C 6,H 18) 108.76 -0.000043 0.02 108.79
50. A(C 5,C 6,H 18) 110.37 0.000054 -0.02 110.34
51. A(H 18,C 6,H 19) 104.53 0.000012 -0.02 104.50
52. A(C 5,C 6,C 7) 113.83 -0.000028 0.02 113.85
53. A(C 7,C 6,H 19) 109.38 0.000028 0.02 109.40
54. A(C 5,C 6,H 19) 109.55 -0.000020 -0.02 109.54
55. A(C 6,C 7,C 8) 108.76 -0.000023 0.01 108.77
56. A(C 2,C 7,C 8) 113.32 0.000014 0.02 113.33
57. A(C 2,C 7,C 6) 109.73 0.000024 -0.02 109.71
58. A(C 8,C 7,H 20) 108.90 -0.000040 -0.01 108.89
59. A(C 6,C 7,H 20) 107.66 -0.000016 0.03 107.69
60. A(C 2,C 7,H 20) 108.32 0.000040 -0.03 108.29
61. A(C 7,C 8,C 9) 125.45 0.000040 -0.01 125.44
62. A(C 9,C 8,H 21) 119.08 0.000011 -0.00 119.08
63. A(C 7,C 8,H 21) 115.37 -0.000051 0.02 115.39
64. A(H 22,C 9,H 23) 117.01 0.000044 -0.01 117.00
65. A(C 8,C 9,H 23) 121.71 -0.000025 0.01 121.72
66. A(C 8,C 9,H 22) 121.28 -0.000019 -0.00 121.28
67. D(C 2,C 1,C 0,H 10) -177.13 -0.000008 0.01 -177.12
68. D(C 2,C 1,C 0,H 11) 3.91 -0.000009 0.01 3.92
69. D(H 12,C 1,C 0,H 11) -179.71 -0.000000 -0.01 -179.71
70. D(H 12,C 1,C 0,H 10) -0.74 0.000001 -0.01 -0.75
71. D(C 3,C 2,C 1,H 12) -65.38 0.000039 -0.22 -65.60
72. D(C 3,C 2,C 1,C 0) 111.14 0.000045 -0.24 110.90
73. D(H 13,C 2,C 1,C 0) -133.90 0.000001 -0.21 -134.11
74. D(C 7,C 2,C 1,H 12) 168.91 0.000014 -0.19 168.72
75. D(C 7,C 2,C 1,C 0) -14.58 0.000020 -0.21 -14.79
76. D(H 14,C 3,C 2,C 7) -167.69 0.000012 -0.15 -167.84
77. D(H 14,C 3,C 2,C 1) 63.32 0.000008 -0.14 63.18
78. D(C 4,C 3,C 2,H 13) 71.09 0.000031 -0.16 70.93
79. D(C 4,C 3,C 2,C 7) -44.47 0.000020 -0.15 -44.62
80. D(H 14,C 3,C 2,H 13) -52.13 0.000024 -0.16 -52.29
81. D(C 4,C 3,C 2,C 1) -173.46 0.000016 -0.14 -173.60
82. D(H 16,C 4,C 3,H 14) -42.89 -0.000023 0.15 -42.74
83. D(H 16,C 4,C 3,C 2) -165.82 -0.000024 0.14 -165.68
84. D(C 5,C 4,C 3,H 15) -107.89 0.000006 0.10 -107.79
85. D(C 5,C 4,C 3,H 14) 137.27 -0.000001 0.12 137.39
86. D(C 5,C 4,C 3,C 2) 14.33 -0.000002 0.12 14.45
87. D(H 17,C 5,C 4,H 16) 1.34 -0.000001 -0.00 1.33
88. D(C 6,C 5,C 4,H 16) -178.51 0.000004 -0.01 -178.52
89. D(H 17,C 5,C 4,C 3) -178.82 -0.000023 0.02 -178.79
90. D(C 6,C 5,C 4,C 3) 1.33 -0.000018 0.02 1.35
91. D(H 19,C 6,C 5,C 4) -108.66 0.000002 -0.12 -108.78
92. D(H 18,C 6,C 5,H 17) -43.08 -0.000027 -0.07 -43.16
93. D(H 18,C 6,C 5,C 4) 136.77 -0.000032 -0.06 136.70
94. D(C 7,C 6,C 5,H 17) -165.71 0.000009 -0.10 -165.81
95. D(C 7,C 6,C 5,C 4) 14.15 0.000004 -0.09 14.06
96. D(C 6,C 7,C 2,C 3) 59.11 -0.000019 0.07 59.18
97. D(C 6,C 7,C 2,C 1) -176.08 -0.000004 0.07 -176.01
98. D(C 8,C 7,C 6,H 19) -45.39 -0.000021 0.03 -45.35
99. D(C 8,C 7,C 6,H 18) 68.21 -0.000015 0.03 68.24
100. D(C 2,C 7,C 6,H 19) 79.08 -0.000003 0.05 79.13
101. D(C 2,C 7,C 6,H 18) -167.32 0.000003 0.05 -167.28
102. D(C 2,C 7,C 6,C 5) -43.83 0.000021 0.05 -43.78
103. D(C 8,C 7,C 2,H 13) 65.38 0.000004 0.09 65.47
104. D(C 8,C 7,C 6,C 5) -168.29 0.000003 0.03 -168.26
105. D(C 8,C 7,C 2,C 3) -179.11 -0.000022 0.09 -179.03
106. D(C 8,C 7,C 2,C 1) -54.30 -0.000007 0.08 -54.22
107. D(C 6,C 7,C 2,H 13) -56.40 0.000007 0.08 -56.32
108. D(H 21,C 8,C 7,C 6) 79.51 0.000030 -0.11 79.40
109. D(H 21,C 8,C 7,C 2) -42.81 0.000007 -0.10 -42.91
110. D(C 9,C 8,C 7,H 20) 20.09 -0.000014 -0.07 20.02
111. D(C 9,C 8,C 7,C 6) -96.97 0.000041 -0.11 -97.07
112. D(C 9,C 8,C 7,C 2) 140.72 0.000018 -0.10 140.62
113. D(H 23,C 9,C 8,H 21) 0.37 -0.000002 0.01 0.38
114. D(H 23,C 9,C 8,C 7) 176.73 -0.000016 0.01 176.74
115. D(H 22,C 9,C 8,H 21) 179.96 -0.000001 0.01 179.97
116. D(H 22,C 9,C 8,C 7) -3.69 -0.000015 0.01 -3.68
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.969 %)
Internal coordinates : 0.000 s ( 1.365 %)
B/P matrices and projection : 0.002 s (36.372 %)
Hessian update/contruction : 0.000 s ( 5.372 %)
Making the step : 0.001 s (15.588 %)
Converting the step to Cartesian: 0.000 s ( 1.387 %)
Storing new data : 0.000 s ( 0.440 %)
Checking convergence : 0.000 s ( 0.528 %)
Final printing : 0.002 s (37.957 %)
Total time : 0.005 s
Time for energy+gradient : 4.416 s
Time for complete geometry iter : 5.050 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 12 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.624749 0.799095 -0.177644
C 1.984430 -0.195856 0.460730
C 0.533070 -0.591255 0.338083
C 0.447349 -1.964330 -0.372671
C -0.960620 -2.387365 -0.685738
C -2.005293 -1.538571 -0.639200
C -1.863317 -0.081183 -0.299132
C -0.402444 0.433403 -0.344946
C -0.350163 1.802370 0.284950
C -0.380520 2.968588 -0.381882
H 3.705361 0.956250 -0.034455
H 2.105486 1.500515 -0.847471
H 2.575846 -0.857417 1.121889
H 0.140951 -0.742718 1.372797
H 0.946403 -2.737278 0.252569
H 1.048337 -1.925951 -1.311490
H -1.124727 -3.441995 -0.965553
H -3.020779 -1.909785 -0.859877
H -2.482402 0.537502 -0.984106
H -2.291964 0.109253 0.713830
H -0.106720 0.517475 -1.415368
H -0.342796 1.815520 1.391737
H -0.388289 2.997822 -1.485096
H -0.391950 3.935910 0.143840
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.960057 1.510071 -0.335699
1 C 6.0000 0 12.011 3.750030 -0.370114 0.870653
2 C 6.0000 0 12.011 1.007356 -1.117310 0.638884
3 C 6.0000 0 12.011 0.845367 -3.712045 -0.704246
4 C 6.0000 0 12.011 -1.815309 -4.511466 -1.295857
5 C 6.0000 0 12.011 -3.789455 -2.907478 -1.207913
6 C 6.0000 0 12.011 -3.521159 -0.153413 -0.565277
7 C 6.0000 0 12.011 -0.760508 0.819014 -0.651853
8 C 6.0000 0 12.011 -0.661711 3.405985 0.538478
9 C 6.0000 0 12.011 -0.719079 5.609819 -0.721652
10 H 1.0000 0 1.008 7.002118 1.807051 -0.065111
11 H 1.0000 0 1.008 3.978793 2.835563 -1.601488
12 H 1.0000 0 1.008 4.867643 -1.620283 2.120063
13 H 1.0000 0 1.008 0.266360 -1.403534 2.594210
14 H 1.0000 0 1.008 1.788443 -5.172707 0.477286
15 H 1.0000 0 1.008 1.981071 -3.639519 -2.478358
16 H 1.0000 0 1.008 -2.125425 -6.504429 -1.824630
17 H 1.0000 0 1.008 -5.708446 -3.608972 -1.624933
18 H 1.0000 0 1.008 -4.691059 1.015732 -1.859691
19 H 1.0000 0 1.008 -4.331183 0.206459 1.348943
20 H 1.0000 0 1.008 -0.201672 0.977885 -2.674658
21 H 1.0000 0 1.008 -0.647790 3.430836 2.630002
22 H 1.0000 0 1.008 -0.733759 5.665063 -2.806425
23 H 1.0000 0 1.008 -0.740679 7.437793 0.271818
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344416778768 0.00000000 0.00000000
C 2 1 0 1.509248083118 127.82921340 0.00000000
C 3 2 1 1.548500368579 108.83466060 110.89687449
C 4 3 2 1.503112071272 113.39128506 186.39554992
C 5 4 3 1.346832908469 122.81927663 14.45040543
C 6 5 4 1.503258077026 123.06186794 1.34668059
C 3 2 1 1.546492451632 116.36143923 345.21445961
C 8 3 2 1.507836594795 113.33265691 305.77838176
C 9 8 3 1.343745391001 125.44103132 140.61669940
H 1 2 3 1.101328366305 120.74310477 182.87771102
H 1 2 3 1.100132741016 122.42191581 3.91932889
H 2 1 3 1.106601833090 118.13723965 176.37036052
H 3 2 1 1.116839347414 107.32983365 225.88892987
H 4 3 2 1.112398113965 109.46988558 63.17621968
H 4 3 2 1.115366393691 109.02636045 309.07720344
H 5 4 3 1.103391735385 117.46042489 194.32453137
H 6 5 4 1.103499262792 119.66147135 181.20584003
H 7 6 5 1.111407573090 110.34368046 136.70393007
H 7 6 5 1.116286541715 109.53648091 251.21965317
H 8 3 2 1.113698196428 108.29378558 66.70765516
H 9 8 3 1.106889792239 115.38675833 317.08977992
H 10 9 8 1.103629201502 121.27931807 356.32293681
H 10 9 8 1.101011282294 121.72110478 176.73836627
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540579521721 0.00000000 0.00000000
C 2 1 0 2.852065545240 127.82921340 0.00000000
C 3 2 1 2.926241614890 108.83466060 110.89687449
C 4 3 2 2.840470163295 113.39128506 186.39554992
C 5 4 3 2.545145345159 122.81927663 14.45040543
C 6 5 4 2.840746074183 123.06186794 1.34668059
C 3 2 1 2.922447201760 116.36143923 345.21445961
C 8 3 2 2.849398218866 113.33265691 305.77838176
C 9 8 3 2.539310782711 125.44103132 140.61669940
H 1 2 3 2.081208995836 120.74310477 182.87771102
H 1 2 3 2.078949591481 122.42191581 3.91932889
H 2 1 3 2.091174403836 118.13723965 176.37036052
H 3 2 1 2.110520502200 107.32983365 225.88892987
H 4 3 2 2.102127787285 109.46988558 63.17621968
H 4 3 2 2.107737023056 109.02636045 309.07720344
H 5 4 3 2.085108198310 117.46042489 194.32453137
H 6 5 4 2.085311395662 119.66147135 181.20584003
H 7 6 5 2.100255936306 110.34368046 136.70393007
H 7 6 5 2.109475850824 109.53648091 251.21965317
H 8 3 2 2.104584587091 108.29378558 66.70765516
H 9 8 3 2.091718567764 115.38675833 317.08977992
H 10 9 8 2.085556944237 121.27931807 356.32293681
H 10 9 8 2.080609793893 121.72110478 176.73836627
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4871
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12266
la=0 lb=0: 1603 shell pairs
la=1 lb=0: 1826 shell pairs
la=1 lb=1: 545 shell pairs
la=2 lb=0: 536 shell pairs
la=2 lb=1: 309 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.85
MB left = 4086.15
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 510.597797674760 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.590e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104490
Total number of batches ... 1642
Average number of points per batch ... 63
Average number of grid points per atom ... 4354
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6142388125055618 0.00e+00 1.04e-04 7.54e-04 8.77e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6142460825747662 -7.27e-06 5.42e-05 3.32e-04 8.91e-05 0.1
3 -388.6142468768585445 -7.94e-07 1.13e-05 9.98e-05 1.87e-05 0.1
4 -388.6142468452817980 3.16e-08 7.15e-06 8.01e-05 4.97e-05 0.1
5 -388.6142468861999646 -4.09e-08 4.37e-06 2.69e-05 6.75e-06 0.1
6 -388.6142468782296078 7.97e-09 2.64e-06 1.85e-05 7.47e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61424688413780 Eh -10574.73127 eV
Components:
Nuclear Repulsion : 510.59779767475965 Eh 13894.07244 eV
Electronic Energy : -899.21204455889745 Eh -24468.80370 eV
One Electron Energy: -1535.41528908585383 Eh -41780.77411 eV
Two Electron Energy: 636.20324452695638 Eh 17311.97041 eV
Virial components:
Potential Energy : -772.46542985424435 Eh -21019.85298 eV
Kinetic Energy : 383.85118297010655 Eh 10445.12171 eV
Virial Ratio : 2.01240862116713
DFT components:
N(Alpha) : 37.000030865856 electrons
N(Beta) : 37.000030865856 electrons
N(Total) : 74.000061731711 electrons
E(X) : -56.309013998652 Eh
E(C) : -2.428951908065 Eh
E(XC) : -58.737965906717 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.9704e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8504e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6379e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.3527e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.4710e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1687e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.025380065
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639626949447
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.5 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000693012 0.000148256 -0.000042504
2 C : 0.000579214 -0.000082864 0.000195960
3 C : 0.000171954 -0.000182566 0.000172313
4 C : 0.000158303 -0.000484998 -0.000057949
5 C : -0.000169837 -0.000502137 -0.000137811
6 C : -0.000461255 -0.000275741 -0.000120114
7 C : -0.000505792 0.000019315 -0.000017170
8 C : -0.000153192 0.000144044 -0.000044980
9 C : -0.000174474 0.000534935 0.000141572
10 C : -0.000131753 0.000651301 -0.000080569
11 H : 0.000117157 0.000029928 -0.000004417
12 H : 0.000173235 0.000042030 -0.000026634
13 H : 0.000127968 -0.000011592 0.000064384
14 H : 0.000042701 -0.000051053 0.000104484
15 H : 0.000044714 -0.000140364 0.000014172
16 H : 0.000050137 -0.000136239 -0.000068070
17 H : -0.000033504 -0.000117314 -0.000035245
18 H : -0.000110733 -0.000057727 -0.000027779
19 H : -0.000149481 0.000006132 -0.000047094
20 H : -0.000149398 0.000004128 0.000039867
21 H : -0.000036953 0.000061058 -0.000069140
22 H : -0.000046079 0.000144944 0.000093019
23 H : -0.000020600 0.000148011 -0.000049927
24 H : -0.000015343 0.000108513 0.000003632
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 ... 0.0017949687
RMS gradient ... 0.0002115391
MAX gradient ... 0.0006930117
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000011726 0.000026065 0.000009726
2 C : 0.000054897 -0.000069692 0.000045200
3 C : -0.000045459 -0.000044298 0.000037717
4 C : 0.000026059 0.000053344 0.000031417
5 C : 0.000007126 -0.000119713 -0.000015735
6 C : -0.000019690 -0.000000432 0.000021656
7 C : 0.000008756 0.000132416 0.000037455
8 C : -0.000050568 -0.000014212 -0.000062421
9 C : 0.000012002 0.000082736 -0.000034424
10 C : -0.000025550 0.000019879 -0.000016661
11 H : -0.000001477 0.000013732 -0.000003741
12 H : 0.000022314 0.000013237 -0.000017704
13 H : 0.000015221 0.000003044 -0.000027266
14 H : 0.000025661 -0.000021318 -0.000003833
15 H : -0.000018633 -0.000002897 0.000014169
16 H : -0.000014570 -0.000023047 -0.000015718
17 H : -0.000012508 0.000006725 -0.000014769
18 H : 0.000005043 -0.000017133 0.000000149
19 H : 0.000018674 0.000019368 -0.000004860
20 H : -0.000039097 -0.000040081 -0.000016094
21 H : 0.000021755 0.000020157 0.000016229
22 H : 0.000013575 -0.000014382 0.000010086
23 H : 0.000010694 -0.000022525 -0.000010807
24 H : -0.000002498 -0.000000972 0.000020228
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000833599 -0.0000129484 -0.0002704149
Norm of the Cartesian gradient ... 0.0002897665
RMS gradient ... 0.0000341493
MAX gradient ... 0.0001324156
-------
TIMINGS
-------
Total SCF gradient time .... 0.766 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.026 sec ( 3.4%)
RI-J Coulomb gradient .... 0.158 sec ( 20.6%)
XC gradient .... 0.548 sec ( 71.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 24
Number of internal coordinates .... 116
Current Energy .... -388.639626949 Eh
Current gradient norm .... 0.000289767 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 .... 0.999962151
Lowest eigenvalues of augmented Hessian:
-0.000000606 0.003414901 0.006405128 0.016861846 0.017592193
Length of the computed step .... 0.008700725
The final length of the internal step .... 0.008700725
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0008078420
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0017587260 RMS(Int)= 0.0008078128
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000303
Previously predicted energy change .... -0.000000755
Actually observed energy change .... -0.000000996
Ratio of predicted to observed change .... 1.318992619
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000009964 0.0000050000 YES
RMS gradient 0.0000243480 0.0001000000 YES
MAX gradient 0.0001057980 0.0003000000 YES
RMS step 0.0008078420 0.0020000000 YES
MAX step 0.0028486580 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0001 Max(Angles) 0.02
Max(Dihed) 0.16 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) 1.3444 0.000054 -0.0001 1.3443
2. B(C 2,C 1) 1.5092 0.000074 -0.0001 1.5091
3. B(C 3,C 2) 1.5485 0.000011 -0.0001 1.5484
4. B(C 4,C 3) 1.5031 0.000028 -0.0000 1.5031
5. B(C 5,C 4) 1.3468 0.000053 -0.0001 1.3468
6. B(C 6,C 5) 1.5033 0.000085 -0.0001 1.5031
7. B(C 7,C 2) 1.5465 0.000106 -0.0000 1.5465
8. B(C 7,C 6) 1.5495 0.000005 -0.0001 1.5494
9. B(C 8,C 7) 1.5078 0.000046 -0.0001 1.5077
10. B(C 9,C 8) 1.3437 -0.000002 0.0000 1.3438
11. B(H 10,C 0) 1.1013 -0.000000 0.0000 1.1013
12. B(H 11,C 0) 1.1001 0.000011 -0.0000 1.1001
13. B(H 12,C 1) 1.1066 -0.000011 0.0000 1.1066
14. B(H 13,C 2) 1.1168 -0.000010 0.0000 1.1169
15. B(H 14,C 3) 1.1124 0.000001 0.0000 1.1124
16. B(H 15,C 3) 1.1154 0.000007 -0.0000 1.1154
17. B(H 16,C 4) 1.1034 -0.000000 -0.0000 1.1034
18. B(H 17,C 5) 1.1035 0.000000 0.0000 1.1035
19. B(H 18,C 6) 1.1114 0.000002 0.0000 1.1114
20. B(H 19,C 6) 1.1163 -0.000007 0.0000 1.1163
21. B(H 20,C 7) 1.1137 -0.000009 0.0000 1.1137
22. B(H 21,C 8) 1.1069 0.000011 -0.0000 1.1069
23. B(H 22,C 9) 1.1036 0.000009 -0.0000 1.1036
24. B(H 23,C 9) 1.1010 0.000009 -0.0000 1.1010
25. A(C 1,C 0,H 11) 122.42 0.000028 -0.01 122.41
26. A(H 10,C 0,H 11) 116.83 -0.000031 0.01 116.83
27. A(C 1,C 0,H 10) 120.74 0.000002 -0.00 120.74
28. A(C 0,C 1,H 12) 118.14 -0.000010 0.00 118.14
29. A(C 2,C 1,H 12) 113.95 0.000034 -0.00 113.94
30. A(C 0,C 1,C 2) 127.83 -0.000023 -0.00 127.83
31. A(C 3,C 2,H 13) 106.59 -0.000026 0.01 106.60
32. A(C 1,C 2,C 3) 108.83 0.000013 0.01 108.84
33. A(C 1,C 2,H 13) 107.33 -0.000005 0.00 107.33
34. A(C 7,C 2,H 13) 106.66 0.000024 -0.01 106.65
35. A(C 3,C 2,C 7) 110.57 0.000005 -0.02 110.55
36. A(C 1,C 2,C 7) 116.36 -0.000014 0.00 116.37
37. A(C 2,C 3,C 4) 113.39 0.000028 -0.01 113.38
38. A(C 2,C 3,H 15) 109.03 0.000027 -0.01 109.02
39. A(C 4,C 3,H 15) 109.82 -0.000036 0.01 109.84
40. A(C 4,C 3,H 14) 109.98 -0.000011 0.01 109.99
41. A(C 2,C 3,H 14) 109.47 -0.000013 0.01 109.48
42. A(H 14,C 3,H 15) 104.79 0.000004 -0.01 104.78
43. A(C 5,C 4,H 16) 119.72 0.000008 -0.00 119.72
44. A(C 3,C 4,H 16) 117.46 0.000033 0.01 117.47
45. A(C 3,C 4,C 5) 122.82 -0.000040 -0.01 122.81
46. A(C 4,C 5,H 17) 119.66 -0.000037 0.00 119.66
47. A(C 4,C 5,C 6) 123.06 0.000032 -0.00 123.06
48. A(C 6,C 5,H 17) 117.28 0.000006 -0.00 117.27
49. A(C 7,C 6,H 18) 108.79 -0.000020 0.02 108.81
50. A(C 5,C 6,H 18) 110.34 0.000021 -0.01 110.33
51. A(H 18,C 6,H 19) 104.50 -0.000006 -0.01 104.49
52. A(C 5,C 6,C 7) 113.85 -0.000012 0.01 113.86
53. A(C 7,C 6,H 19) 109.40 0.000062 -0.01 109.39
54. A(C 5,C 6,H 19) 109.54 -0.000043 0.00 109.54
55. A(C 6,C 7,C 8) 108.77 -0.000023 0.01 108.79
56. A(C 2,C 7,C 8) 113.33 0.000040 -0.01 113.33
57. A(C 2,C 7,C 6) 109.71 -0.000003 -0.01 109.69
58. A(C 8,C 7,H 20) 108.89 -0.000040 0.01 108.90
59. A(C 6,C 7,H 20) 107.69 0.000028 0.01 107.70
60. A(C 2,C 7,H 20) 108.29 -0.000002 -0.01 108.29
61. A(C 7,C 8,C 9) 125.44 -0.000002 -0.00 125.44
62. A(C 9,C 8,H 21) 119.08 0.000017 -0.00 119.08
63. A(C 7,C 8,H 21) 115.39 -0.000015 0.01 115.40
64. A(H 22,C 9,H 23) 117.00 0.000030 -0.01 116.99
65. A(C 8,C 9,H 23) 121.72 -0.000012 0.01 121.73
66. A(C 8,C 9,H 22) 121.28 -0.000017 0.00 121.28
67. D(C 2,C 1,C 0,H 10) -177.12 -0.000010 0.01 -177.11
68. D(C 2,C 1,C 0,H 11) 3.92 -0.000010 0.02 3.94
69. D(H 12,C 1,C 0,H 11) -179.71 -0.000003 0.00 -179.71
70. D(H 12,C 1,C 0,H 10) -0.75 -0.000004 0.00 -0.75
71. D(C 3,C 2,C 1,H 12) -65.60 0.000022 -0.15 -65.75
72. D(C 3,C 2,C 1,C 0) 110.90 0.000027 -0.16 110.73
73. D(H 13,C 2,C 1,C 0) -134.11 0.000001 -0.14 -134.26
74. D(C 7,C 2,C 1,H 12) 168.72 0.000014 -0.14 168.58
75. D(C 7,C 2,C 1,C 0) -14.79 0.000019 -0.15 -14.94
76. D(H 14,C 3,C 2,C 7) -167.84 0.000002 -0.08 -167.92
77. D(H 14,C 3,C 2,C 1) 63.18 0.000007 -0.08 63.10
78. D(C 4,C 3,C 2,H 13) 70.93 0.000015 -0.09 70.84
79. D(C 4,C 3,C 2,C 7) -44.62 -0.000002 -0.07 -44.69
80. D(H 14,C 3,C 2,H 13) -52.29 0.000019 -0.09 -52.38
81. D(C 4,C 3,C 2,C 1) -173.60 0.000002 -0.07 -173.68
82. D(H 16,C 4,C 3,H 14) -42.74 -0.000009 0.08 -42.66
83. D(H 16,C 4,C 3,C 2) -165.68 -0.000003 0.07 -165.60
84. D(C 5,C 4,C 3,H 15) -107.79 -0.000013 0.06 -107.74
85. D(C 5,C 4,C 3,H 14) 137.39 0.000010 0.06 137.44
86. D(C 5,C 4,C 3,C 2) 14.45 0.000015 0.05 14.50
87. D(H 17,C 5,C 4,H 16) 1.33 0.000009 -0.01 1.32
88. D(C 6,C 5,C 4,H 16) -178.52 0.000009 -0.02 -178.54
89. D(H 17,C 5,C 4,C 3) -178.79 -0.000010 0.01 -178.78
90. D(C 6,C 5,C 4,C 3) 1.35 -0.000010 0.01 1.36
91. D(H 19,C 6,C 5,C 4) -108.78 -0.000033 -0.04 -108.82
92. D(H 18,C 6,C 5,H 17) -43.16 -0.000013 -0.02 -43.18
93. D(H 18,C 6,C 5,C 4) 136.70 -0.000013 -0.02 136.68
94. D(C 7,C 6,C 5,H 17) -165.81 0.000006 -0.04 -165.85
95. D(C 7,C 6,C 5,C 4) 14.06 0.000006 -0.04 14.02
96. D(C 6,C 7,C 2,C 3) 59.18 -0.000010 0.04 59.22
97. D(C 6,C 7,C 2,C 1) -176.01 0.000001 0.04 -175.97
98. D(C 8,C 7,C 6,H 19) -45.35 -0.000032 0.03 -45.32
99. D(C 8,C 7,C 6,H 18) 68.24 -0.000018 0.02 68.26
100. D(C 2,C 7,C 6,H 19) 79.13 -0.000000 0.02 79.15
101. D(C 2,C 7,C 6,H 18) -167.28 0.000015 0.01 -167.27
102. D(C 2,C 7,C 6,C 5) -43.78 0.000018 0.02 -43.77
103. D(C 8,C 7,C 2,H 13) 65.47 -0.000001 0.04 65.50
104. D(C 8,C 7,C 6,C 5) -168.26 -0.000014 0.03 -168.24
105. D(C 8,C 7,C 2,C 3) -179.03 -0.000015 0.04 -178.99
106. D(C 8,C 7,C 2,C 1) -54.22 -0.000003 0.04 -54.18
107. D(C 6,C 7,C 2,H 13) -56.32 0.000004 0.04 -56.29
108. D(H 21,C 8,C 7,C 6) 79.40 0.000012 -0.11 79.30
109. D(H 21,C 8,C 7,C 2) -42.91 0.000006 -0.09 -43.00
110. D(C 9,C 8,C 7,H 20) 20.03 0.000017 -0.10 19.93
111. D(C 9,C 8,C 7,C 6) -97.07 0.000018 -0.12 -97.19
112. D(C 9,C 8,C 7,C 2) 140.62 0.000012 -0.11 140.51
113. D(H 23,C 9,C 8,H 21) 0.38 -0.000002 0.01 0.39
114. D(H 23,C 9,C 8,C 7) 176.74 -0.000009 0.02 176.76
115. D(H 22,C 9,C 8,H 21) 179.97 -0.000003 0.01 179.98
116. D(H 22,C 9,C 8,C 7) -3.68 -0.000010 0.02 -3.65
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.514 %)
Internal coordinates : 0.000 s ( 0.844 %)
B/P matrices and projection : 0.001 s (21.811 %)
Hessian update/contruction : 0.000 s ( 5.165 %)
Making the step : 0.001 s (14.835 %)
Converting the step to Cartesian: 0.000 s ( 1.296 %)
Storing new data : 0.000 s ( 0.494 %)
Checking convergence : 0.000 s ( 0.453 %)
Final printing : 0.003 s (54.588 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 12 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.624571 0.798448 -0.178190
C 1.983769 -0.195257 0.461494
C 0.532733 -0.591080 0.338001
C 0.447635 -1.963595 -0.373672
C -0.960298 -2.387293 -0.685828
C -2.005204 -1.538924 -0.638636
C -1.863510 -0.081564 -0.298926
C -0.402917 0.433488 -0.344901
C -0.350714 1.802248 0.285190
C -0.379182 2.968514 -0.381652
H 3.705045 0.955948 -0.034310
H 2.105768 1.498465 -0.849792
H 2.574552 -0.855532 1.124539
H 0.140098 -0.743090 1.372457
H 0.947860 -2.736694 0.250457
H 1.047975 -1.923933 -1.312841
H -1.124269 -3.442078 -0.965109
H -3.020748 -1.910520 -0.858426
H -2.483136 0.536619 -0.983875
H -2.292033 0.109092 0.714067
H -0.107143 0.517595 -1.415329
H -0.344881 1.815440 1.391960
H -0.385507 2.997841 -1.484856
H -0.390463 3.935866 0.143974
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.959721 1.508849 -0.336730
1 C 6.0000 0 12.011 3.748779 -0.368983 0.872096
2 C 6.0000 0 12.011 1.006720 -1.116980 0.638729
3 C 6.0000 0 12.011 0.845908 -3.710658 -0.706138
4 C 6.0000 0 12.011 -1.814701 -4.511331 -1.296027
5 C 6.0000 0 12.011 -3.789286 -2.908146 -1.206847
6 C 6.0000 0 12.011 -3.521524 -0.154134 -0.564888
7 C 6.0000 0 12.011 -0.761402 0.819174 -0.651769
8 C 6.0000 0 12.011 -0.662753 3.405755 0.538932
9 C 6.0000 0 12.011 -0.716550 5.609679 -0.721218
10 H 1.0000 0 1.008 7.001520 1.806481 -0.064836
11 H 1.0000 0 1.008 3.979325 2.831688 -1.605875
12 H 1.0000 0 1.008 4.865197 -1.616722 2.125070
13 H 1.0000 0 1.008 0.264748 -1.404237 2.593567
14 H 1.0000 0 1.008 1.791197 -5.171602 0.473295
15 H 1.0000 0 1.008 1.980385 -3.635707 -2.480911
16 H 1.0000 0 1.008 -2.124561 -6.504585 -1.823791
17 H 1.0000 0 1.008 -5.708387 -3.610360 -1.622189
18 H 1.0000 0 1.008 -4.692447 1.014062 -1.859254
19 H 1.0000 0 1.008 -4.331314 0.206154 1.349392
20 H 1.0000 0 1.008 -0.202470 0.978112 -2.674584
21 H 1.0000 0 1.008 -0.651731 3.430685 2.630423
22 H 1.0000 0 1.008 -0.728503 5.665098 -2.805971
23 H 1.0000 0 1.008 -0.737867 7.437708 0.272071
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.344348922219 0.00000000 0.00000000
C 2 1 0 1.509115599817 127.82537869 0.00000000
C 3 2 1 1.548392163143 108.84146885 110.73380844
C 4 3 2 1.503075895601 113.37840247 186.32333227
C 5 4 3 1.346768195936 122.81335596 14.50005147
C 6 5 4 1.503123180757 123.06111272 1.35577665
C 3 2 1 1.546459088580 116.36612255 345.06230175
C 8 3 2 1.507728165300 113.32634415 305.81579735
C 9 8 3 1.343751001242 125.43644571 140.51121588
H 1 2 3 1.101331549584 120.74251830 182.89253277
H 1 2 3 1.100104307043 122.41494566 3.93553367
H 2 1 3 1.106623846254 118.14209251 176.35777061
H 3 2 1 1.116856419525 107.33322386 225.74436410
H 4 3 2 1.112404511232 109.47826207 63.09976420
H 4 3 2 1.115356224723 109.02097006 309.01084746
H 5 4 3 1.103383282310 117.46703302 194.39820242
H 6 5 4 1.103503998730 119.66416402 181.21865427
H 7 6 5 1.111413894122 110.33093870 136.68403493
H 7 6 5 1.116304908163 109.54169293 251.18372868
H 8 3 2 1.113719711868 108.28712373 66.74690089
H 9 8 3 1.106863623988 115.39617220 316.99877611
H 10 9 8 1.103611283894 121.28235673 356.34551861
H 10 9 8 1.100989589679 121.72677466 176.75912547
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.540451291426 0.00000000 0.00000000
C 2 1 0 2.851815188082 127.82537869 0.00000000
C 3 2 1 2.926037136250 108.84146885 110.73380844
C 4 3 2 2.840401801184 113.37840247 186.32333227
C 5 4 3 2.545023056193 122.81335596 14.50005147
C 6 5 4 2.840491157180 123.06111272 1.35577665
C 3 2 1 2.922384154729 116.36612255 345.06230175
C 8 3 2 2.849193316816 113.32634415 305.81579735
C 9 8 3 2.539321384530 125.43644571 140.51121588
H 1 2 3 2.081215011360 120.74251830 182.89253277
H 1 2 3 2.078895859058 122.41494566 3.93553367
H 2 1 3 2.091216002687 118.14209251 176.35777061
H 3 2 1 2.110552763815 107.33322386 225.74436410
H 4 3 2 2.102139876366 109.47826207 63.09976420
H 4 3 2 2.107717806491 109.02097006 309.01084746
H 5 4 3 2.085092224312 117.46703302 194.39820242
H 6 5 4 2.085320345287 119.66416402 181.21865427
H 7 6 5 2.100267881325 110.33093870 136.68403493
H 7 6 5 2.109510558381 109.54169293 251.18372868
H 8 3 2 2.104625245380 108.28712373 66.74690089
H 9 8 3 2.091669116937 115.39617220 316.99877611
H 10 9 8 2.085523084864 121.28235673 356.34551861
H 10 9 8 2.080568800792 121.72677466 176.75912547
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
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- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 210
Number of shells ... 102
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 644
# of shells in Aux-J ... 220
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 5253
Shell pairs after pre-screening ... 4871
Total number of primitive shell pairs ... 18317
Primitive shell pairs kept ... 12266
la=0 lb=0: 1603 shell pairs
la=1 lb=0: 1826 shell pairs
la=1 lb=1: 545 shell pairs
la=2 lb=0: 536 shell pairs
la=2 lb=1: 309 shell pairs
la=2 lb=2: 52 shell pairs
Checking whether 4 symmetric matrices of dimension 210 fit in memory
:Max Core in MB = 4096.00
MB in use = 9.85
MB left = 4086.15
MB needed = 0.68
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 510.625984957250 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.588e-04
Time for diagonalization ... 0.003 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 104488
Total number of batches ... 1643
Average number of points per batch ... 63
Average number of grid points per atom ... 4354
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 644
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 210
Nuclear Repulsion ENuc .... 510.6259849572 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 12.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -388.6142407585694514 0.00e+00 7.29e-05 6.57e-04 7.70e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -388.6142446729662083 -3.91e-06 3.98e-05 2.78e-04 7.50e-05 0.1
3 -388.6142451134292628 -4.40e-07 1.19e-05 1.27e-04 1.90e-05 0.1
4 -388.6142450709688205 4.25e-08 8.34e-06 9.59e-05 5.13e-05 0.1
5 -388.6142451236137845 -5.26e-08 3.42e-06 2.20e-05 3.70e-06 0.1
6 -388.6142451180889452 5.52e-09 1.95e-06 1.27e-05 4.27e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -388.61424512214325 Eh -10574.73122 eV
Components:
Nuclear Repulsion : 510.62598495724961 Eh 13894.83945 eV
Electronic Energy : -899.24023007939286 Eh -24469.57067 eV
One Electron Energy: -1535.47140224560712 Eh -41782.30103 eV
Two Electron Energy: 636.23117216621426 Eh 17312.73036 eV
Virial components:
Potential Energy : -772.46682295116966 Eh -21019.89088 eV
Kinetic Energy : 383.85257782902647 Eh 10445.15966 eV
Virial Ratio : 2.01240493764572
DFT components:
N(Alpha) : 37.000031709519 electrons
N(Beta) : 37.000031709519 electrons
N(Total) : 74.000063419037 electrons
E(X) : -56.309340540097 Eh
E(C) : -2.428980006583 Eh
E(XC) : -58.738320546680 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.5248e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.2686e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.9541e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.8667e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.2739e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.9614e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.908525 -269.6247
1 2.0000 -9.906898 -269.5804
2 2.0000 -9.902247 -269.4538
3 2.0000 -9.901863 -269.4434
4 2.0000 -9.900439 -269.4046
5 2.0000 -9.898449 -269.3505
6 2.0000 -9.893767 -269.2231
7 2.0000 -9.893323 -269.2110
8 2.0000 -9.890544 -269.1354
9 2.0000 -9.888105 -269.0690
10 2.0000 -0.765605 -20.8332
11 2.0000 -0.700091 -19.0504
12 2.0000 -0.697012 -18.9667
13 2.0000 -0.649083 -17.6624
14 2.0000 -0.635197 -17.2846
15 2.0000 -0.555876 -15.1262
16 2.0000 -0.553236 -15.0543
17 2.0000 -0.498420 -13.5627
18 2.0000 -0.476794 -12.9742
19 2.0000 -0.460101 -12.5200
20 2.0000 -0.431350 -11.7376
21 2.0000 -0.415801 -11.3145
22 2.0000 -0.395383 -10.7589
23 2.0000 -0.387545 -10.5456
24 2.0000 -0.372023 -10.1233
25 2.0000 -0.362657 -9.8684
26 2.0000 -0.355573 -9.6756
27 2.0000 -0.345860 -9.4113
28 2.0000 -0.331794 -9.0286
29 2.0000 -0.315454 -8.5839
30 2.0000 -0.311271 -8.4701
31 2.0000 -0.290664 -7.9094
32 2.0000 -0.277951 -7.5634
33 2.0000 -0.272761 -7.4222
34 2.0000 -0.229540 -6.2461
35 2.0000 -0.217192 -5.9101
36 2.0000 -0.211412 -5.7528
37 0.0000 -0.023296 -0.6339
38 0.0000 -0.018669 -0.5080
39 0.0000 -0.015118 -0.4114
40 0.0000 0.036620 0.9965
41 0.0000 0.046950 1.2776
42 0.0000 0.058913 1.6031
43 0.0000 0.063440 1.7263
44 0.0000 0.082928 2.2566
45 0.0000 0.090069 2.4509
46 0.0000 0.098603 2.6831
47 0.0000 0.104217 2.8359
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.042319
1 C : -0.050719
2 C : -0.045149
3 C : 0.091603
4 C : -0.076658
5 C : -0.074986
6 C : 0.113556
7 C : -0.092812
8 C : -0.015910
9 C : -0.043554
10 H : 0.027284
11 H : 0.031859
12 H : 0.004435
13 H : 0.014252
14 H : 0.018594
15 H : 0.029907
16 H : 0.000335
17 H : 0.000857
18 H : 0.020763
19 H : 0.020482
20 H : 0.009016
21 H : 0.007833
22 H : 0.021397
23 H : 0.029934
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.123661 s : 3.123661
pz : 0.980573 p : 2.895777
px : 0.914871
py : 1.000333
dz2 : 0.003317 d : 0.022880
dxz : 0.003376
dyz : 0.004301
dx2y2 : 0.006658
dxy : 0.005227
1 C s : 3.159524 s : 3.159524
pz : 0.955464 p : 2.859189
px : 0.959032
py : 0.944693
dz2 : 0.003881 d : 0.032007
dxz : 0.007094
dyz : 0.004556
dx2y2 : 0.007778
dxy : 0.008697
2 C s : 3.047072 s : 3.047072
pz : 1.006921 p : 2.958179
px : 0.961187
py : 0.990071
dz2 : 0.008403 d : 0.039899
dxz : 0.006995
dyz : 0.006603
dx2y2 : 0.009903
dxy : 0.007995
3 C s : 2.940965 s : 2.940965
pz : 0.991201 p : 2.934672
px : 0.996357
py : 0.947114
dz2 : 0.005020 d : 0.032760
dxz : 0.008130
dyz : 0.006012
dx2y2 : 0.006774
dxy : 0.006824
4 C s : 3.174920 s : 3.174920
pz : 1.003005 p : 2.870038
px : 0.981625
py : 0.885408
dz2 : 0.002056 d : 0.031700
dxz : 0.006825
dyz : 0.002959
dx2y2 : 0.011520
dxy : 0.008340
5 C s : 3.174078 s : 3.174078
pz : 1.007194 p : 2.869222
px : 0.892534
py : 0.969495
dz2 : 0.002364 d : 0.031685
dxz : 0.003627
dyz : 0.005697
dx2y2 : 0.010815
dxy : 0.009182
6 C s : 2.933237 s : 2.933237
pz : 0.992945 p : 2.920404
px : 0.964722
py : 0.962737
dz2 : 0.005456 d : 0.032803
dxz : 0.006596
dyz : 0.006096
dx2y2 : 0.007320
dxy : 0.007334
7 C s : 3.106793 s : 3.106793
pz : 1.012453 p : 2.946591
px : 0.985953
py : 0.948185
dz2 : 0.008648 d : 0.039428
dxz : 0.006092
dyz : 0.006603
dx2y2 : 0.009300
dxy : 0.008786
8 C s : 3.163999 s : 3.163999
pz : 0.938420 p : 2.819810
px : 0.953842
py : 0.927549
dz2 : 0.009549 d : 0.032101
dxz : 0.001607
dyz : 0.008558
dx2y2 : 0.005430
dxy : 0.006957
9 C s : 3.119589 s : 3.119589
pz : 0.920335 p : 2.901148
px : 1.026180
py : 0.954634
dz2 : 0.007238 d : 0.022817
dxz : 0.001099
dyz : 0.007199
dx2y2 : 0.003823
dxy : 0.003459
10 H s : 0.949640 s : 0.949640
pz : 0.004923 p : 0.023076
px : 0.013366
py : 0.004788
11 H s : 0.944508 s : 0.944508
pz : 0.008006 p : 0.023633
px : 0.006896
py : 0.008731
12 H s : 0.973434 s : 0.973434
pz : 0.007957 p : 0.022131
px : 0.006613
py : 0.007561
13 H s : 0.964962 s : 0.964962
pz : 0.011531 p : 0.020786
px : 0.005001
py : 0.004254
14 H s : 0.959426 s : 0.959426
pz : 0.007609 p : 0.021980
px : 0.006157
py : 0.008213
15 H s : 0.947941 s : 0.947941
pz : 0.010630 p : 0.022152
px : 0.007114
py : 0.004408
16 H s : 0.977489 s : 0.977489
pz : 0.005494 p : 0.022176
px : 0.003759
py : 0.012924
17 H s : 0.976958 s : 0.976958
pz : 0.005277 p : 0.022185
px : 0.012230
py : 0.004677
18 H s : 0.957210 s : 0.957210
pz : 0.008381 p : 0.022027
px : 0.006680
py : 0.006966
19 H s : 0.957248 s : 0.957248
pz : 0.011825 p : 0.022270
px : 0.005597
py : 0.004848
20 H s : 0.970432 s : 0.970432
pz : 0.012305 p : 0.020551
px : 0.004530
py : 0.003716
21 H s : 0.969909 s : 0.969909
pz : 0.013742 p : 0.022258
px : 0.004780
py : 0.003735
22 H s : 0.955479 s : 0.955479
pz : 0.013658 p : 0.023124
px : 0.005172
py : 0.004294
23 H s : 0.946976 s : 0.946976
pz : 0.006418 p : 0.023090
px : 0.005180
py : 0.011492
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.070111
1 C : -0.028899
2 C : -0.035992
3 C : -0.035943
4 C : -0.050155
5 C : -0.049805
6 C : -0.034444
7 C : -0.035984
8 C : -0.015229
9 C : -0.076858
10 H : 0.028270
11 H : 0.026292
12 H : 0.027678
13 H : 0.035387
14 H : 0.035062
15 H : 0.038286
16 H : 0.028019
17 H : 0.028375
18 H : 0.037319
19 H : 0.036275
20 H : 0.031529
21 H : 0.028964
22 H : 0.023842
23 H : 0.028124
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.895210 s : 2.895210
pz : 1.022683 p : 3.110424
px : 1.042706
py : 1.045036
dz2 : 0.008130 d : 0.064477
dxz : 0.009513
dyz : 0.012400
dx2y2 : 0.018517
dxy : 0.015918
1 C s : 2.885988 s : 2.885988
pz : 0.999564 p : 3.057387
px : 1.027870
py : 1.029953
dz2 : 0.009552 d : 0.085525
dxz : 0.017088
dyz : 0.012681
dx2y2 : 0.021412
dxy : 0.024792
2 C s : 2.847243 s : 2.847243
pz : 1.042801 p : 3.088147
px : 1.027074
py : 1.018271
dz2 : 0.020977 d : 0.100602
dxz : 0.016775
dyz : 0.016915
dx2y2 : 0.025852
dxy : 0.020083
3 C s : 2.846062 s : 2.846062
pz : 1.051663 p : 3.103993
px : 1.035154
py : 1.017175
dz2 : 0.011907 d : 0.085888
dxz : 0.021180
dyz : 0.016634
dx2y2 : 0.019758
dxy : 0.016410
4 C s : 2.879149 s : 2.879149
pz : 0.990884 p : 3.086322
px : 1.051080
py : 1.044358
dz2 : 0.005178 d : 0.084684
dxz : 0.014197
dyz : 0.006559
dx2y2 : 0.033212
dxy : 0.025538
5 C s : 2.879354 s : 2.879354
pz : 0.990003 p : 3.085838
px : 1.057187
py : 1.038647
dz2 : 0.005777 d : 0.084613
dxz : 0.007889
dyz : 0.011506
dx2y2 : 0.032167
dxy : 0.027274
6 C s : 2.846282 s : 2.846282
pz : 1.059538 p : 3.102186
px : 1.012891
py : 1.029757
dz2 : 0.015614 d : 0.085976
dxz : 0.015488
dyz : 0.015123
dx2y2 : 0.021615
dxy : 0.018136
7 C s : 2.846793 s : 2.846793
pz : 1.054633 p : 3.089512
px : 1.018405
py : 1.016473
dz2 : 0.023105 d : 0.099679
dxz : 0.013514
dyz : 0.017084
dx2y2 : 0.023715
dxy : 0.022261
8 C s : 2.889718 s : 2.889718
pz : 1.052152 p : 3.040082
px : 0.930150
py : 1.057780
dz2 : 0.025991 d : 0.085429
dxz : 0.003215
dyz : 0.025944
dx2y2 : 0.015684
dxy : 0.014595
9 C s : 2.897146 s : 2.897146
pz : 1.048289 p : 3.115184
px : 1.006296
py : 1.060599
dz2 : 0.020966 d : 0.064529
dxz : 0.002272
dyz : 0.022356
dx2y2 : 0.011919
dxy : 0.007015
10 H s : 0.904962 s : 0.904962
pz : 0.013678 p : 0.066768
px : 0.040156
py : 0.012935
11 H s : 0.904465 s : 0.904465
pz : 0.024738 p : 0.069243
px : 0.019537
py : 0.024967
12 H s : 0.906668 s : 0.906668
pz : 0.022939 p : 0.065654
px : 0.020777
py : 0.021938
13 H s : 0.899252 s : 0.899252
pz : 0.036102 p : 0.065361
px : 0.015618
py : 0.013642
14 H s : 0.900193 s : 0.900193
pz : 0.021054 p : 0.064744
px : 0.017977
py : 0.025713
15 H s : 0.896814 s : 0.896814
pz : 0.032219 p : 0.064899
px : 0.020726
py : 0.011954
16 H s : 0.905182 s : 0.905182
pz : 0.016397 p : 0.066800
px : 0.012318
py : 0.038085
17 H s : 0.904852 s : 0.904852
pz : 0.015733 p : 0.066773
px : 0.035602
py : 0.015438
18 H s : 0.897810 s : 0.897810
pz : 0.022964 p : 0.064871
px : 0.021146
py : 0.020761
19 H s : 0.899184 s : 0.899184
pz : 0.035025 p : 0.064542
px : 0.016260
py : 0.013258
20 H s : 0.903019 s : 0.903019
pz : 0.038632 p : 0.065451
px : 0.014830
py : 0.011990
21 H s : 0.905245 s : 0.905245
pz : 0.041472 p : 0.065791
px : 0.013418
py : 0.010901
22 H s : 0.909400 s : 0.909400
pz : 0.041363 p : 0.066757
px : 0.014969
py : 0.010425
23 H s : 0.904843 s : 0.904843
pz : 0.018455 p : 0.067033
px : 0.015078
py : 0.033500
*****************************
* 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 6.0423 6.0000 -0.0423 3.9452 3.9452 0.0000
1 C 6.0507 6.0000 -0.0507 4.0676 4.0676 -0.0000
2 C 6.0451 6.0000 -0.0451 4.0081 4.0081 -0.0000
3 C 5.9084 6.0000 0.0916 3.9281 3.9281 -0.0000
4 C 6.0767 6.0000 -0.0767 4.0121 4.0121 -0.0000
5 C 6.0750 6.0000 -0.0750 4.0084 4.0084 -0.0000
6 C 5.8864 6.0000 0.1136 3.9080 3.9080 -0.0000
7 C 6.0928 6.0000 -0.0928 4.0313 4.0313 0.0000
8 C 6.0159 6.0000 -0.0159 4.0488 4.0488 0.0000
9 C 6.0436 6.0000 -0.0436 3.9288 3.9288 -0.0000
10 H 0.9727 1.0000 0.0273 0.9727 0.9727 -0.0000
11 H 0.9681 1.0000 0.0319 0.9977 0.9977 -0.0000
12 H 0.9956 1.0000 0.0044 0.9799 0.9799 -0.0000
13 H 0.9857 1.0000 0.0143 0.9754 0.9754 -0.0000
14 H 0.9814 1.0000 0.0186 0.9815 0.9815 -0.0000
15 H 0.9701 1.0000 0.0299 0.9907 0.9907 -0.0000
16 H 0.9997 1.0000 0.0003 0.9804 0.9804 -0.0000
17 H 0.9991 1.0000 0.0009 0.9804 0.9804 0.0000
18 H 0.9792 1.0000 0.0208 0.9854 0.9854 -0.0000
19 H 0.9795 1.0000 0.0205 0.9920 0.9920 0.0000
20 H 0.9910 1.0000 0.0090 0.9868 0.9868 -0.0000
21 H 0.9922 1.0000 0.0078 0.9885 0.9885 -0.0000
22 H 0.9786 1.0000 0.0214 0.9840 0.9840 -0.0000
23 H 0.9701 1.0000 0.0299 0.9744 0.9744 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 2.0102 B( 0-C , 10-H ) : 0.9393 B( 0-C , 11-H ) : 0.9301
B( 1-C , 2-C ) : 1.0239 B( 1-C , 12-H ) : 0.9469 B( 2-C , 3-C ) : 1.0464
B( 2-C , 7-C ) : 1.0021 B( 2-C , 13-H ) : 0.8840 B( 3-C , 4-C ) : 1.0361
B( 3-C , 14-H ) : 0.9169 B( 3-C , 15-H ) : 0.9025 B( 4-C , 5-C ) : 1.9147
B( 4-C , 16-H ) : 0.9556 B( 5-C , 6-C ) : 1.0338 B( 5-C , 17-H ) : 0.9551
B( 6-C , 7-C ) : 1.0396 B( 6-C , 18-H ) : 0.9177 B( 6-C , 19-H ) : 0.9004
B( 7-C , 8-C ) : 1.0228 B( 7-C , 20-H ) : 0.9008 B( 8-C , 9-C ) : 1.9967
B( 8-C , 21-H ) : 0.9439 B( 9-C , 22-H ) : 0.9404 B( 9-C , 23-H ) : 0.9401
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.204 sec
Sum of individual times .... 1.097 sec ( 91.1%)
SCF preparation .... 0.403 sec ( 33.4%)
Fock matrix formation .... 0.605 sec ( 50.2%)
Startup .... 0.002 sec ( 0.3% of F)
Split-RI-J .... 0.238 sec ( 39.3% of F)
XC integration .... 0.430 sec ( 71.0% of F)
Basis function eval. .... 0.142 sec ( 33.1% of XC)
Density eval. .... 0.086 sec ( 20.1% of XC)
XC-Functional eval. .... 0.023 sec ( 5.2% of XC)
XC-Potential eval. .... 0.091 sec ( 21.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.007 sec ( 0.5%)
Total Energy calculation .... 0.004 sec ( 0.3%)
Population analysis .... 0.028 sec ( 2.4%)
Orbital Transformation .... 0.006 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.008 sec ( 0.7%)
SOSCF solution .... 0.036 sec ( 3.0%)
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 14.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.025382239
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -388.639627361464
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 24
Number of basis functions ... 210
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.057800 -0.116961 -0.348539
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -388.6142451221432452 Eh
Basis : AO
X Y Z
Electronic contribution: -0.824501277 -1.661133182 0.353593570
Nuclear contribution : 0.751789929 1.521274025 -0.304848314
-----------------------------------------
Total Dipole Moment : -0.072711349 -0.139859156 0.048745256
-----------------------------------------
Magnitude (a.u.) : 0.164995830
Magnitude (Debye) : 0.419386070
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.058170 0.040055 0.025505
Rotational constants in MHz : 1743.894749 1200.821025 764.626759
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.150746 0.012320 0.065936
x,y,z [Debye]: -0.383165 0.031314 0.167596
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 11.2 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
Extension of the D3 dispersion coefficient model
J. Chem. Phys. 2017 147 , 034112
doi.org/10.1063/1.4993215
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
A generally applicable atomic-charge dependent London dispersion correction
J. Chem. Phys. 2019 150 , 154122
doi.org/10.1063/1.5090222
4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
Extension and evaluation of the D4 London-dispersion model for periodic systems
Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
doi.org/10.1039/D0CP00502A
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
doi.org/10.1039/D4CP01514B
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 63.952 sec (= 1.066 min)
Startup calculation ... 13.088 sec (= 0.218 min) 20.5 %
SCF iterations ... 32.990 sec (= 0.550 min) 51.6 %
Property calculations ... 0.696 sec (= 0.012 min) 1.1 %
SCF Gradient evaluation ... 17.114 sec (= 0.285 min) 26.8 %
Geometry relaxation ... 0.065 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 12 seconds 458 msec
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