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*****************
* O R C A *
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,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 11:23:37 2026
* Host name: algochem-pc1
* Process ID: 15547
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,2}
***********************************
***************************************
The coordinates will be read from file: orca.xyz
***************************************
Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)
Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !PBE D4 DEF2-SVP OPT
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> * xyzfile 0 1 orca.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... (2022) Redundant Internals
Initial Hessian InHess .... Almloef's Model
Max. no of cycles MaxIter .... 60
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in redundant internal coordinates (2022)
Making redundant internal coordinates ... (2022 redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
The number of degrees of freedom .... 97
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.4738 0.459243
2. B(C 2,C 1) 1.5066 0.407129
3. B(C 3,C 2) 1.4885 0.435135
4. B(C 4,C 3) 1.4696 0.466376
5. B(C 5,C 4) 1.3087 0.842233
6. B(C 6,C 3) 1.5342 0.367812
7. B(C 7,C 0) 1.3244 0.794982
8. B(C 7,C 6) 1.4844 0.441684
9. B(H 8,C 0) 1.0784 0.375722
10. B(H 9,C 1) 1.1219 0.320310
11. B(H 10,C 1) 1.1260 0.315468
12. B(H 11,C 2) 1.1075 0.337623
13. B(H 12,C 2) 1.1133 0.330529
14. B(H 13,C 3) 1.1050 0.340779
15. B(H 14,C 4) 1.0750 0.380538
16. B(H 15,C 5) 1.0971 0.350829
17. B(H 16,C 5) 1.0843 0.367708
18. B(H 17,C 6) 1.0975 0.350338
19. B(H 18,C 6) 1.1053 0.340366
20. B(H 19,C 7) 1.1005 0.346450
21. A(C 7,C 0,H 8) 117.0718 0.370881
22. A(C 1,C 0,H 8) 118.0564 0.337958
23. A(C 1,C 0,C 7) 124.8718 0.430064
24. A(H 9,C 1,H 10) 110.0251 0.279761
25. A(C 0,C 1,H 9) 109.8291 0.329127
26. A(C 0,C 1,H 10) 107.0906 0.328301
27. A(C 0,C 1,C 2) 112.7977 0.382128
28. A(C 2,C 1,H 9) 108.7838 0.322669
29. A(C 2,C 1,H 10) 108.2785 0.321865
30. A(C 1,C 2,H 12) 107.3986 0.324336
31. A(C 3,C 2,H 12) 110.4462 0.327906
32. A(H 11,C 2,H 12) 108.1963 0.284096
33. A(C 3,C 2,H 11) 114.0335 0.329058
34. A(C 1,C 2,C 3) 109.0947 0.378572
35. A(C 1,C 2,H 11) 107.4276 0.325470
36. A(C 2,C 3,C 4) 114.3952 0.387615
37. A(C 4,C 3,C 6) 107.4475 0.376468
38. A(C 6,C 3,H 13) 109.5824 0.320584
39. A(C 4,C 3,H 13) 108.5270 0.333369
40. A(C 2,C 3,H 13) 110.5847 0.329564
41. A(C 2,C 3,C 6) 106.1722 0.371991
42. A(C 5,C 4,H 14) 119.3940 0.375413
43. A(C 3,C 4,H 14) 118.6472 0.339549
44. A(C 3,C 4,C 5) 121.9588 0.435758
45. A(H 15,C 5,H 16) 115.4446 0.290603
46. A(C 4,C 5,H 16) 122.8797 0.373198
47. A(C 4,C 5,H 15) 121.6757 0.370192
48. A(C 7,C 6,H 17) 113.4796 0.331894
49. A(C 3,C 6,H 17) 106.8191 0.322038
50. A(H 17,C 6,H 18) 112.8908 0.287045
51. A(C 3,C 6,C 7) 110.4579 0.372950
52. A(C 7,C 6,H 18) 107.8803 0.330312
53. A(C 3,C 6,H 18) 104.9855 0.320520
54. A(C 6,C 7,H 19) 118.1226 0.331282
55. A(C 0,C 7,C 6) 119.4085 0.427068
56. A(C 0,C 7,H 19) 122.4689 0.365753
57. D(H 9,C 1,C 0,H 8) -66.0416 0.015549
58. D(C 2,C 1,C 0,H 8) 172.4339 0.015549
59. D(C 2,C 1,C 0,C 7) -7.5671 0.015549
60. D(H 10,C 1,C 0,C 7) -126.5902 0.015549
61. D(H 9,C 1,C 0,C 7) 113.9574 0.015549
62. D(C 3,C 2,C 1,H 9) -80.2110 0.013136
63. D(C 3,C 2,C 1,H 10) 160.2342 0.013136
64. D(C 3,C 2,C 1,C 0) 41.9037 0.013136
65. D(H 11,C 2,C 1,H 9) 43.8717 0.013136
66. D(H 11,C 2,C 1,C 0) 165.9864 0.013136
67. D(H 11,C 2,C 1,H 10) -75.6831 0.013136
68. D(C 4,C 3,C 2,H 12) -67.9823 0.014963
69. D(C 4,C 3,C 2,C 1) 174.1933 0.014963
70. D(C 6,C 3,C 2,C 1) -67.4922 0.014963
71. D(C 4,C 3,C 2,H 11) 54.1011 0.014963
72. D(C 6,C 3,C 2,H 12) 50.3322 0.014963
73. D(C 6,C 3,C 2,H 11) 172.4156 0.014963
74. D(H 14,C 4,C 3,C 6) 59.9986 0.016035
75. D(H 14,C 4,C 3,C 2) 177.5870 0.016035
76. D(C 5,C 4,C 3,H 13) 121.5823 0.016035
77. D(C 5,C 4,C 3,C 6) -120.0028 0.016035
78. D(C 5,C 4,C 3,C 2) -2.4144 0.016035
79. D(H 16,C 5,C 4,H 14) -0.0007 0.051852
80. D(H 16,C 5,C 4,C 3) -179.9993 0.051852
81. D(H 15,C 5,C 4,H 14) 179.9990 0.051852
82. D(H 15,C 5,C 4,C 3) 0.0003 0.051852
83. D(H 17,C 6,C 3,C 2) -176.7888 0.010823
84. D(C 7,C 6,C 3,H 13) -60.0916 0.010823
85. D(C 7,C 6,C 3,C 4) -177.8231 0.010823
86. D(H 17,C 6,C 3,C 4) -53.9736 0.010823
87. D(C 7,C 6,C 3,C 2) 59.3618 0.010823
88. D(H 17,C 6,C 3,H 13) 63.7578 0.010823
89. D(H 19,C 7,C 6,H 17) 33.8307 0.014393
90. D(H 19,C 7,C 6,C 3) 153.7485 0.014393
91. D(C 0,C 7,C 6,H 18) 87.9747 0.014393
92. D(C 0,C 7,C 6,H 17) -146.1690 0.014393
93. D(C 0,C 7,C 6,C 3) -26.2513 0.014393
94. D(H 19,C 7,C 0,H 8) -0.0011 0.045608
95. D(H 19,C 7,C 0,C 1) 180.0000 0.045608
96. D(C 6,C 7,C 0,H 8) 179.9987 0.045608
97. D(C 6,C 7,C 0,C 1) -0.0003 0.045608
-----------------------------------------------------------------
Number of atoms .... 20
Number of degrees of freedom .... 97
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.203498 0.325235 -0.115244
C -1.595063 -1.000823 -0.323715
C -0.099631 -0.936548 -0.495046
C 0.462057 0.029512 0.488214
C 1.930404 0.084307 0.514453
C 2.666216 -0.695247 -0.236278
C -0.042425 1.414490 0.062537
C -1.526428 1.449251 0.064392
H -3.279719 0.393883 -0.106999
H -1.830605 -1.668648 0.546417
H -2.040694 -1.424801 -1.266889
H 0.291089 -1.967371 -0.388294
H 0.101885 -0.594340 -1.535131
H 0.100959 -0.199090 1.507233
H 2.408200 0.787784 1.172022
H 2.218095 -1.426407 -0.920545
H 3.750144 -0.667471 -0.228890
H 0.412859 2.142263 0.746297
H 0.298541 1.534243 -0.982060
H -2.022387 2.419779 0.216845
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.164008 0.614605 -0.217780
1 C 6.0000 0 12.011 -3.014232 -1.891281 -0.611733
2 C 6.0000 0 12.011 -0.188275 -1.769819 -0.935501
3 C 6.0000 0 12.011 0.873161 0.055770 0.922591
4 C 6.0000 0 12.011 3.647935 0.159317 0.972175
5 C 6.0000 0 12.011 5.038418 -1.313826 -0.446501
6 C 6.0000 0 12.011 -0.080172 2.672999 0.118178
7 C 6.0000 0 12.011 -2.884531 2.738687 0.121683
8 H 1.0000 0 1.008 -6.197771 0.744331 -0.202199
9 H 1.0000 0 1.008 -3.459342 -3.153288 1.032578
10 H 1.0000 0 1.008 -3.856353 -2.692484 -2.394073
11 H 1.0000 0 1.008 0.550078 -3.717792 -0.733769
12 H 1.0000 0 1.008 0.192535 -1.123140 -2.900977
13 H 1.0000 0 1.008 0.190785 -0.376226 2.848258
14 H 1.0000 0 1.008 4.550838 1.488696 2.214801
15 H 1.0000 0 1.008 4.191592 -2.695519 -1.739578
16 H 1.0000 0 1.008 7.086745 -1.261337 -0.432539
17 H 1.0000 0 1.008 0.780190 4.048290 1.410297
18 H 1.0000 0 1.008 0.564161 2.899299 -1.855824
19 H 1.0000 0 1.008 -3.821758 4.572720 0.409778
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.473798875841 0.00000000 0.00000000
C 2 1 0 1.506586357900 112.79766782 0.00000000
C 3 2 1 1.488477598267 109.09470329 41.90372257
C 4 3 2 1.469603310269 114.39521693 174.19331355
C 5 4 3 1.308709582994 121.95884021 357.58564512
C 4 3 2 1.534231748184 106.17219500 292.50781621
C 1 2 3 1.324426232620 124.87183839 352.43285103
H 1 2 3 1.078439691763 118.05639726 172.43389111
H 2 1 3 1.121873416127 109.82912725 121.52454963
H 2 1 3 1.126020216036 107.09055041 240.97698518
H 3 2 1 1.107544204641 107.42757893 165.98640070
H 3 2 1 1.113324669962 107.39859201 282.17677188
H 4 3 2 1.105011476125 110.58471146 51.30344207
H 5 4 3 1.074972509837 118.64718333 177.58697714
H 6 5 4 1.097100133775 121.67569748 0.00000000
H 6 5 4 1.084308995584 122.87973955 180.00066536
H 7 4 3 1.097481115002 106.81909390 183.21121772
H 7 4 3 1.105342248615 104.98553363 303.31579373
H 8 1 2 1.100518898372 122.46885981 179.99997552
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.785076251820 0.00000000 0.00000000
C 2 1 0 2.847035613533 112.79766782 0.00000000
C 3 2 1 2.812815017202 109.09470329 41.90372257
C 4 3 2 2.777147781913 114.39521693 174.19331355
C 5 4 3 2.473102700697 121.95884021 357.58564512
C 4 3 2 2.899277830036 106.17219500 292.50781621
C 1 2 3 2.502802864233 124.87183839 352.43285103
H 1 2 3 2.037955669383 118.05639726 172.43389111
H 2 1 3 2.120033513407 109.82912725 121.52454963
H 2 1 3 2.127869829566 107.09055041 240.97698518
H 3 2 1 2.092955227982 107.42757893 165.98640070
H 3 2 1 2.103878724366 107.39859201 282.17677188
H 4 3 2 2.088169064717 110.58471146 51.30344207
H 5 4 3 2.031403645087 118.64718333 177.58697714
H 6 5 4 2.073218794324 121.67569748 0.00000000
H 6 5 4 2.049047046201 122.87973955 180.00066536
H 7 4 3 2.073938744503 106.81909390 183.21121772
H 7 4 3 2.088794134136 104.98553363 303.31579373
H 8 1 2 2.079679323128 122.46885981 179.99997552
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 172
Number of shells ... 84
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 524
# of shells in Aux-J ... 180
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 3570
Shell pairs after pre-screening ... 3415
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8958
la=0 lb=0: 1129 shell pairs
la=1 lb=0: 1281 shell pairs
la=1 lb=1: 388 shell pairs
la=2 lb=0: 368 shell pairs
la=2 lb=1: 214 shell pairs
la=2 lb=2: 35 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.70
MB left = 4088.30
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 369.917634839795 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.329e-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 ... 86094
Total number of batches ... 1355
Average number of points per batch ... 63
Average number of grid points per atom ... 4305
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: 22.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 524
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 60
Basis Dimension Dim .... 172
Nuclear Repulsion ENuc .... 369.9176348398 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 = 59.992285326
EX = -44.488054196
EC = -1.974592309
EX+EC = -46.462646506
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 10.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.1560572715505941 0.00e+00 1.03e-02 6.23e-02 1.36e-01 0.700 0.2
2 -311.2584388648186859 -1.02e-01 7.46e-03 3.87e-02 6.79e-02 0.700 0.2
***Turning on AO-DIIS***
3 -311.2947929674204488 -3.64e-02 3.10e-03 1.29e-02 2.31e-02 0.700 0.3
4 -311.3160835204812429 -2.13e-02 5.05e-03 2.13e-02 8.75e-03 0.000 0.2
5 -311.3640393738857028 -4.80e-02 1.28e-03 7.40e-03 6.39e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -311.3644876892306002 -4.48e-04 4.74e-04 2.79e-03 1.19e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -311.3645175103913516 -2.98e-05 3.27e-04 2.37e-03 1.88e-04 0.1
8 -311.3645180749036854 -5.65e-07 8.22e-05 8.53e-04 3.29e-04 0.1
9 -311.3645200018780770 -1.93e-06 1.15e-04 6.63e-04 1.89e-04 0.1
10 -311.3645198239277079 1.78e-07 4.61e-05 3.30e-04 1.16e-04 0.1
11 -311.3645205974796681 -7.74e-07 2.94e-05 2.00e-04 2.11e-05 0.1
12 -311.3645205932882618 4.19e-09 1.12e-05 9.48e-05 3.56e-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 : -311.36452061688874 Eh -8472.65935 eV
Components:
Nuclear Repulsion : 369.91763483979457 Eh 10065.97059 eV
Electronic Energy : -681.28215545668331 Eh -18538.62994 eV
One Electron Energy: -1151.56446090371969 Eh -31335.66206 eV
Two Electron Energy: 470.28230544703638 Eh 12797.03212 eV
Virial components:
Potential Energy : -619.57165791429270 Eh -16859.40193 eV
Kinetic Energy : 308.20713729740402 Eh 8386.74258 eV
Virial Ratio : 2.01024435497234
DFT components:
N(Alpha) : 29.999992203159 electrons
N(Beta) : 29.999992203159 electrons
N(Total) : 59.999984406318 electrons
E(X) : -45.485076724005 Eh
E(C) : -1.982024227139 Eh
E(XC) : -47.467100951144 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.1914e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.4777e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1217e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1931e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.5645e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.0421e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.895938 -269.2822
1 2.0000 -9.894438 -269.2413
2 2.0000 -9.891869 -269.1714
3 2.0000 -9.888587 -269.0821
4 2.0000 -9.885651 -269.0022
5 2.0000 -9.884567 -268.9728
6 2.0000 -9.881836 -268.8984
7 2.0000 -9.878317 -268.8027
8 2.0000 -0.774813 -21.0837
9 2.0000 -0.707529 -19.2528
10 2.0000 -0.668766 -18.1980
11 2.0000 -0.641266 -17.4497
12 2.0000 -0.554169 -15.0797
13 2.0000 -0.545883 -14.8542
14 2.0000 -0.480906 -13.0861
15 2.0000 -0.465174 -12.6580
16 2.0000 -0.444264 -12.0890
17 2.0000 -0.413600 -11.2546
18 2.0000 -0.393117 -10.6973
19 2.0000 -0.375159 -10.2086
20 2.0000 -0.367668 -10.0048
21 2.0000 -0.352463 -9.5910
22 2.0000 -0.341981 -9.3058
23 2.0000 -0.329367 -8.9625
24 2.0000 -0.305196 -8.3048
25 2.0000 -0.293883 -7.9970
26 2.0000 -0.271826 -7.3968
27 2.0000 -0.265840 -7.2339
28 2.0000 -0.226894 -6.1741
29 2.0000 -0.209780 -5.7084
30 0.0000 -0.013193 -0.3590
31 0.0000 -0.008559 -0.2329
32 0.0000 0.038469 1.0468
33 0.0000 0.053315 1.4508
34 0.0000 0.063680 1.7328
35 0.0000 0.076029 2.0688
36 0.0000 0.086434 2.3520
37 0.0000 0.094083 2.5601
38 0.0000 0.115968 3.1557
39 0.0000 0.118249 3.2177
40 0.0000 0.127094 3.4584
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.106671
1 C : 0.101886
2 C : -0.009898
3 C : -0.091545
4 C : -0.017808
5 C : -0.038607
6 C : 0.076340
7 C : -0.053523
8 H : -0.013830
9 H : 0.027099
10 H : 0.023398
11 H : 0.018102
12 H : 0.019435
13 H : 0.019112
14 H : -0.015052
15 H : 0.022724
16 H : 0.009200
17 H : 0.008985
18 H : 0.028642
19 H : -0.007989
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.174424 s : 3.174424
pz : 1.011012 p : 2.897651
px : 0.897816
py : 0.988823
dz2 : 0.002484 d : 0.034596
dxz : 0.001988
dyz : 0.007938
dx2y2 : 0.013336
dxy : 0.008850
1 C s : 2.892811 s : 2.892811
pz : 0.974124 p : 2.969806
px : 0.988395
py : 1.007287
dz2 : 0.005348 d : 0.035497
dxz : 0.006319
dyz : 0.007872
dx2y2 : 0.007818
dxy : 0.008139
2 C s : 2.990962 s : 2.990962
pz : 1.000155 p : 2.983604
px : 1.014690
py : 0.968759
dz2 : 0.008925 d : 0.035332
dxz : 0.005965
dyz : 0.004954
dx2y2 : 0.008857
dxy : 0.006632
3 C s : 3.043477 s : 3.043477
pz : 1.008463 p : 3.003531
px : 0.990434
py : 1.004634
dz2 : 0.009580 d : 0.044537
dxz : 0.007469
dyz : 0.007793
dx2y2 : 0.011117
dxy : 0.008579
4 C s : 3.150717 s : 3.150717
pz : 0.941460 p : 2.831268
px : 0.963683
py : 0.926124
dz2 : 0.005286 d : 0.035823
dxz : 0.008681
dyz : 0.004385
dx2y2 : 0.008363
dxy : 0.009109
5 C s : 3.111197 s : 3.111197
pz : 1.000764 p : 2.902411
px : 0.907110
py : 0.994537
dz2 : 0.004479 d : 0.024999
dxz : 0.004369
dyz : 0.004164
dx2y2 : 0.007304
dxy : 0.004682
6 C s : 2.958357 s : 2.958357
pz : 0.977664 p : 2.930817
px : 0.980641
py : 0.972512
dz2 : 0.006656 d : 0.034485
dxz : 0.006671
dyz : 0.005750
dx2y2 : 0.008253
dxy : 0.007154
7 C s : 3.162945 s : 3.162945
pz : 1.011512 p : 2.856978
px : 0.960013
py : 0.885453
dz2 : 0.002235 d : 0.033600
dxz : 0.005432
dyz : 0.004061
dx2y2 : 0.011014
dxy : 0.010858
8 H s : 0.990319 s : 0.990319
pz : 0.005273 p : 0.023511
px : 0.014119
py : 0.004119
9 H s : 0.951216 s : 0.951216
pz : 0.009435 p : 0.021685
px : 0.004608
py : 0.007642
10 H s : 0.955061 s : 0.955061
pz : 0.010215 p : 0.021541
px : 0.005516
py : 0.005811
11 H s : 0.959824 s : 0.959824
pz : 0.004528 p : 0.022073
px : 0.005786
py : 0.011760
12 H s : 0.958721 s : 0.958721
pz : 0.011865 p : 0.021844
px : 0.004727
py : 0.005253
13 H s : 0.959532 s : 0.959532
pz : 0.011735 p : 0.021357
px : 0.005136
py : 0.004486
14 H s : 0.991228 s : 0.991228
pz : 0.008638 p : 0.023824
px : 0.006091
py : 0.009095
15 H s : 0.952752 s : 0.952752
pz : 0.008449 p : 0.024525
px : 0.007032
py : 0.009044
16 H s : 0.966788 s : 0.966788
pz : 0.004983 p : 0.024012
px : 0.014147
py : 0.004882
17 H s : 0.968719 s : 0.968719
pz : 0.008019 p : 0.022296
px : 0.005766
py : 0.008511
18 H s : 0.948497 s : 0.948497
pz : 0.012370 p : 0.022860
px : 0.005780
py : 0.004710
19 H s : 0.985648 s : 0.985648
pz : 0.005143 p : 0.022341
px : 0.005512
py : 0.011686
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.047123
1 C : -0.045583
2 C : -0.039344
3 C : -0.043531
4 C : -0.023161
5 C : -0.069314
6 C : -0.030823
7 C : -0.050375
8 H : 0.021121
9 H : 0.037059
10 H : 0.039969
11 H : 0.027130
12 H : 0.029301
13 H : 0.037133
14 H : 0.022477
15 H : 0.023317
16 H : 0.020407
17 H : 0.026857
18 H : 0.038526
19 H : 0.025957
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.860347 s : 2.860347
pz : 0.982986 p : 3.093727
px : 1.044272
py : 1.066469
dz2 : 0.006385 d : 0.093049
dxz : 0.004059
dyz : 0.016233
dx2y2 : 0.038373
dxy : 0.027999
1 C s : 2.833731 s : 2.833731
pz : 1.044427 p : 3.119172
px : 1.032025
py : 1.042720
dz2 : 0.014902 d : 0.092681
dxz : 0.014223
dyz : 0.021191
dx2y2 : 0.022725
dxy : 0.019640
2 C s : 2.832538 s : 2.832538
pz : 1.045153 p : 3.114653
px : 1.029202
py : 1.040298
dz2 : 0.023518 d : 0.092153
dxz : 0.013333
dyz : 0.014313
dx2y2 : 0.024616
dxy : 0.016373
3 C s : 2.823875 s : 2.823875
pz : 1.044762 p : 3.107140
px : 1.033859
py : 1.028519
dz2 : 0.024312 d : 0.112516
dxz : 0.018313
dyz : 0.020078
dx2y2 : 0.029686
dxy : 0.020127
4 C s : 2.860822 s : 2.860822
pz : 1.009122 p : 3.065908
px : 1.045421
py : 1.011366
dz2 : 0.013112 d : 0.096431
dxz : 0.021715
dyz : 0.013019
dx2y2 : 0.024469
dxy : 0.024116
5 C s : 2.878032 s : 2.878032
pz : 1.037704 p : 3.120285
px : 1.045880
py : 1.036701
dz2 : 0.011039 d : 0.070997
dxz : 0.012745
dyz : 0.012546
dx2y2 : 0.020994
dxy : 0.013673
6 C s : 2.836074 s : 2.836074
pz : 1.048691 p : 3.104271
px : 1.034526
py : 1.021054
dz2 : 0.018501 d : 0.090478
dxz : 0.016014
dyz : 0.014897
dx2y2 : 0.023737
dxy : 0.017329
7 C s : 2.869280 s : 2.869280
pz : 0.989283 p : 3.090757
px : 1.038500
py : 1.062975
dz2 : 0.005834 d : 0.090337
dxz : 0.010581
dyz : 0.008665
dx2y2 : 0.034022
dxy : 0.031235
8 H s : 0.907821 s : 0.907821
pz : 0.016185 p : 0.071058
px : 0.041537
py : 0.013336
9 H s : 0.900163 s : 0.900163
pz : 0.027969 p : 0.062778
px : 0.013321
py : 0.021487
10 H s : 0.897835 s : 0.897835
pz : 0.029969 p : 0.062197
px : 0.016540
py : 0.015688
11 H s : 0.906575 s : 0.906575
pz : 0.012439 p : 0.066295
px : 0.017561
py : 0.036295
12 H s : 0.905979 s : 0.905979
pz : 0.036163 p : 0.064720
px : 0.014240
py : 0.014317
13 H s : 0.895921 s : 0.895921
pz : 0.035838 p : 0.066945
px : 0.016457
py : 0.014650
14 H s : 0.906700 s : 0.906700
pz : 0.024657 p : 0.070823
px : 0.020001
py : 0.026165
15 H s : 0.906506 s : 0.906506
pz : 0.024869 p : 0.070177
px : 0.018717
py : 0.026591
16 H s : 0.910131 s : 0.910131
pz : 0.014152 p : 0.069462
px : 0.041509
py : 0.013802
17 H s : 0.906072 s : 0.906072
pz : 0.023294 p : 0.067072
px : 0.017621
py : 0.026157
18 H s : 0.894068 s : 0.894068
pz : 0.037990 p : 0.067405
px : 0.016364
py : 0.013051
19 H s : 0.906791 s : 0.906791
pz : 0.015307 p : 0.067252
px : 0.018558
py : 0.033387
*****************************
* 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 6.1067 6.0000 -0.1067 4.0416 4.0416 0.0000
1 C 5.8981 6.0000 0.1019 3.9742 3.9742 0.0000
2 C 6.0099 6.0000 -0.0099 4.1174 4.1174 0.0000
3 C 6.0915 6.0000 -0.0915 4.0926 4.0926 0.0000
4 C 6.0178 6.0000 -0.0178 4.0529 4.0529 0.0000
5 C 6.0386 6.0000 -0.0386 3.9584 3.9584 0.0000
6 C 5.9237 6.0000 0.0763 3.9376 3.9376 0.0000
7 C 6.0535 6.0000 -0.0535 3.9967 3.9967 0.0000
8 H 1.0138 1.0000 -0.0138 0.9820 0.9820 -0.0000
9 H 0.9729 1.0000 0.0271 0.9792 0.9792 0.0000
10 H 0.9766 1.0000 0.0234 0.9778 0.9778 0.0000
11 H 0.9819 1.0000 0.0181 0.9750 0.9750 0.0000
12 H 0.9806 1.0000 0.0194 0.9830 0.9830 0.0000
13 H 0.9809 1.0000 0.0191 0.9769 0.9769 0.0000
14 H 1.0151 1.0000 -0.0151 0.9842 0.9842 -0.0000
15 H 0.9773 1.0000 0.0227 0.9916 0.9916 0.0000
16 H 0.9908 1.0000 0.0092 0.9714 0.9714 0.0000
17 H 0.9910 1.0000 0.0090 0.9834 0.9834 0.0000
18 H 0.9714 1.0000 0.0286 0.9929 0.9929 0.0000
19 H 1.0080 1.0000 -0.0080 0.9791 0.9791 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0454 B( 0-C , 7-C ) : 1.9169 B( 0-C , 8-H ) : 0.9594
B( 1-C , 2-C ) : 1.0988 B( 1-C , 9-H ) : 0.9045 B( 1-C , 10-H ) : 0.9096
B( 2-C , 3-C ) : 1.0877 B( 2-C , 11-H ) : 0.9053 B( 2-C , 12-H ) : 0.9132
B( 3-C , 4-C ) : 1.0155 B( 3-C , 6-C ) : 1.0295 B( 3-C , 13-H ) : 0.8946
B( 4-C , 5-C ) : 2.0068 B( 4-C , 14-H ) : 0.9627 B( 5-C , 15-H ) : 0.9223
B( 5-C , 16-H ) : 0.9422 B( 6-C , 7-C ) : 1.0313 B( 6-C , 17-H ) : 0.9230
B( 6-C , 18-H ) : 0.9052 B( 7-C , 19-H ) : 0.9621
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.436 sec
Sum of individual times .... 2.248 sec ( 92.3%)
SCF preparation .... 0.487 sec ( 20.0%)
Fock matrix formation .... 1.558 sec ( 63.9%)
Startup .... 0.002 sec ( 0.1% of F)
Split-RI-J .... 0.480 sec ( 30.8% of F)
XC integration .... 1.149 sec ( 73.8% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.290 sec ( 25.3% of XC)
Density eval. .... 0.184 sec ( 16.0% of XC)
XC-Functional eval. .... 0.043 sec ( 3.7% of XC)
XC-Potential eval. .... 0.244 sec ( 21.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.028 sec ( 1.2%)
Total Energy calculation .... 0.013 sec ( 0.5%)
Population analysis .... 0.023 sec ( 0.9%)
Orbital Transformation .... 0.022 sec ( 0.9%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.077 sec ( 3.2%)
SOSCF solution .... 0.041 sec ( 1.7%)
Finished LeanSCF after 2.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.019507709
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.384028325512
------------------------- --------------------
************************************************************
* 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 ( 0.9 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000438974 0.000039193 -0.000022306
2 C : -0.000342180 -0.000313605 -0.000075590
3 C : -0.000019490 -0.000284460 -0.000147504
4 C : 0.000121375 0.000009209 0.000131622
5 C : 0.000466992 0.000016602 0.000157463
6 C : 0.000515148 -0.000181901 -0.000060413
7 C : 0.000013213 0.000393828 0.000021871
8 C : -0.000306960 0.000375417 0.000021546
9 H : -0.000124419 0.000015508 -0.000001082
10 H : -0.000092138 -0.000099993 0.000009285
11 H : -0.000085980 -0.000085963 -0.000049954
12 H : -0.000003196 -0.000130138 -0.000021946
13 H : -0.000014028 -0.000064516 -0.000078784
14 H : 0.000029030 -0.000006300 0.000081233
15 H : 0.000114591 0.000014260 0.000052539
16 H : 0.000131184 -0.000049711 -0.000025473
17 H : 0.000101435 -0.000019514 -0.000010437
18 H : 0.000012813 0.000135737 0.000041893
19 H : -0.000003190 0.000126415 -0.000033712
20 H : -0.000075226 0.000109932 0.000009751
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 ... 0.0012951006
RMS gradient ... 0.0001671968
MAX gradient ... 0.0005151482
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.017589513 0.000276589 -0.002403299
2 C : 0.010793810 0.015785076 0.009081190
3 C : 0.008151880 0.018728243 0.009923941
4 C : -0.003986337 -0.015642584 0.001075935
5 C : 0.008779141 0.001071977 -0.009897922
6 C : -0.024897273 0.023899621 0.024502505
7 C : -0.000904557 0.006179452 -0.008271524
8 C : -0.008801735 -0.020174545 -0.004112343
9 H : 0.018770723 0.002470429 -0.000098982
10 H : 0.004836687 -0.000047919 0.006899196
11 H : 0.000512896 0.004534393 -0.011162992
12 H : -0.004557834 -0.000302514 0.000795998
13 H : -0.005570935 0.001402527 -0.002031150
14 H : 0.004763161 -0.000064091 -0.005547684
15 H : -0.006791627 -0.014689142 -0.013665232
16 H : -0.000656517 0.001759488 0.001292335
17 H : -0.012081770 -0.001637025 -0.000549905
18 H : -0.001213918 -0.012355800 0.002045406
19 H : -0.008274382 -0.011177812 0.000676080
20 H : 0.003539072 -0.000016364 0.001448448
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001004912 0.0000645908 0.0003522041
Norm of the Cartesian gradient ... 0.0759857357
RMS gradient ... 0.0098097163
MAX gradient ... 0.0248972727
-------
TIMINGS
-------
Total SCF gradient time .... 1.144 sec
Densities .... 0.000 sec ( 0.0%)
One electron gradient .... 0.034 sec ( 3.0%)
RI-J Coulomb gradient .... 0.170 sec ( 14.8%)
XC gradient .... 0.890 sec ( 77.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.4 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.384028326 Eh
Current gradient norm .... 0.075985736 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 .... 0.955737370
Lowest eigenvalues of augmented Hessian:
-0.024881399 0.015677151 0.016064395 0.021710640 0.026406730
Length of the computed step .... 0.307847272
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is .... 0.014502
iter: 5 x= 0.005131 g= 111.313476 f(x)= 0.461388
iter: 10 x= -0.028031 g= 1.459769 f(x)= 0.001280
The output lambda is .... -0.028048 (13 iterations)
The final length of the internal step .... 0.300000000
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0304603850
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0975082561 RMS(Int)= 1.1004435192
Iter 5: RMS(Cart)= 0.0000000240 RMS(Int)= 0.0000000194
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0105496856 0.0001000000 NO
MAX gradient 0.0499473203 0.0003000000 NO
RMS step 0.0304603850 0.0020000000 NO
MAX step 0.0765917331 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0377 Max(Angles) 3.30
Max(Dihed) 4.39 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.4738 -0.021416 0.0229 1.4967
2. B(C 2,C 1) 1.5066 -0.026936 0.0315 1.5381
3. B(C 3,C 2) 1.4885 -0.029078 0.0330 1.5214
4. B(C 4,C 3) 1.4696 -0.035204 0.0377 1.5073
5. B(C 5,C 4) 1.3087 -0.049947 0.0304 1.3391
6. B(C 6,C 3) 1.5342 -0.016982 0.0229 1.5572
7. B(C 7,C 0) 1.3244 -0.031055 0.0203 1.3447
8. B(C 7,C 6) 1.4844 -0.020265 0.0239 1.5083
9. B(H 8,C 0) 1.0784 -0.018576 0.0243 1.1028
10. B(H 9,C 1) 1.1219 0.004363 -0.0066 1.1152
11. B(H 10,C 1) 1.1260 0.007439 -0.0115 1.1146
12. B(H 11,C 2) 1.1075 -0.001250 0.0018 1.1094
13. B(H 12,C 2) 1.1133 0.001319 -0.0019 1.1114
14. B(H 13,C 3) 1.1050 -0.006659 0.0096 1.1146
15. B(H 14,C 4) 1.0750 -0.020992 0.0272 1.1022
16. B(H 15,C 5) 1.0971 -0.001708 0.0024 1.0995
17. B(H 16,C 5) 1.0843 -0.012125 0.0162 1.1005
18. B(H 17,C 6) 1.0975 -0.007423 0.0104 1.1079
19. B(H 18,C 6) 1.1053 -0.004400 0.0063 1.1117
20. B(H 19,C 7) 1.1005 -0.001408 0.0020 1.1025
21. A(C 7,C 0,H 8) 117.07 -0.006902 0.83 117.91
22. A(C 1,C 0,H 8) 118.06 0.000492 -0.25 117.81
23. A(C 1,C 0,C 7) 124.87 0.006410 -0.59 124.29
24. A(H 9,C 1,H 10) 110.03 0.006855 -2.24 107.78
25. A(C 0,C 1,H 9) 109.83 0.002422 -0.50 109.32
26. A(C 0,C 1,H 10) 107.09 -0.003123 0.86 107.95
27. A(C 0,C 1,C 2) 112.80 0.001083 0.27 113.07
28. A(C 2,C 1,H 9) 108.78 -0.003848 0.72 109.50
29. A(C 2,C 1,H 10) 108.28 -0.003146 0.82 109.10
30. A(C 1,C 2,H 12) 107.40 -0.001567 0.59 107.98
31. A(C 3,C 2,H 12) 110.45 0.004454 -0.95 109.49
32. A(H 11,C 2,H 12) 108.20 0.000955 -0.95 107.25
33. A(C 3,C 2,H 11) 114.03 0.003790 -0.78 113.25
34. A(C 1,C 2,C 3) 109.09 -0.006578 1.45 110.54
35. A(C 1,C 2,H 11) 107.43 -0.001475 0.77 108.20
36. A(C 2,C 3,C 4) 114.40 -0.007469 1.97 116.37
37. A(C 4,C 3,C 6) 107.45 -0.001442 1.31 108.76
38. A(C 6,C 3,H 13) 109.58 0.005064 -1.88 107.70
39. A(C 4,C 3,H 13) 108.53 -0.000129 -0.69 107.84
40. A(C 2,C 3,H 13) 110.58 0.004810 -1.81 108.77
41. A(C 2,C 3,C 6) 106.17 -0.000501 1.07 107.24
42. A(C 5,C 4,H 14) 119.39 0.009531 -1.13 118.27
43. A(C 3,C 4,H 14) 118.65 0.015289 -2.14 116.51
44. A(C 3,C 4,C 5) 121.96 -0.024820 3.26 125.22
45. A(H 15,C 5,H 16) 115.44 0.000144 -0.03 115.42
46. A(C 4,C 5,H 16) 122.88 0.002785 -0.40 122.48
47. A(C 4,C 5,H 15) 121.68 -0.002929 0.42 122.10
48. A(C 7,C 6,H 17) 113.48 0.003487 -1.01 112.47
49. A(C 3,C 6,H 17) 106.82 -0.005854 1.50 108.32
50. A(H 17,C 6,H 18) 112.89 0.013487 -3.30 109.59
51. A(C 3,C 6,C 7) 110.46 -0.000528 0.94 111.40
52. A(C 7,C 6,H 18) 107.88 -0.008052 1.07 108.95
53. A(C 3,C 6,H 18) 104.99 -0.003018 1.00 105.99
54. A(C 6,C 7,H 19) 118.12 0.000418 -0.24 117.89
55. A(C 0,C 7,C 6) 119.41 -0.007623 1.44 120.85
56. A(C 0,C 7,H 19) 122.47 0.007204 -1.20 121.27
57. D(H 9,C 1,C 0,H 8) -66.04 -0.001869 0.39 -65.65
58. D(C 2,C 1,C 0,H 8) 172.43 0.000591 -0.35 172.08
59. D(C 2,C 1,C 0,C 7) -7.57 0.000179 -0.76 -8.33
60. D(H 10,C 1,C 0,C 7) -126.59 0.005458 -2.48 -129.07
61. D(H 9,C 1,C 0,C 7) 113.96 -0.002281 -0.02 113.94
62. D(C 3,C 2,C 1,H 9) -80.21 0.001497 -0.96 -81.17
63. D(C 3,C 2,C 1,H 10) 160.23 -0.002717 0.85 161.08
64. D(C 3,C 2,C 1,C 0) 41.90 0.002568 -0.92 40.99
65. D(H 11,C 2,C 1,H 9) 43.87 0.001169 -0.55 43.32
66. D(H 11,C 2,C 1,C 0) 165.99 0.002240 -0.50 165.48
67. D(H 11,C 2,C 1,H 10) -75.68 -0.003045 1.26 -74.42
68. D(C 4,C 3,C 2,H 12) -67.98 -0.001231 0.92 -67.07
69. D(C 4,C 3,C 2,C 1) 174.19 0.002034 -0.11 174.08
70. D(C 6,C 3,C 2,C 1) -67.49 -0.004374 3.36 -64.13
71. D(C 4,C 3,C 2,H 11) 54.10 0.006133 -1.62 52.48
72. D(C 6,C 3,C 2,H 12) 50.33 -0.007639 4.39 54.72
73. D(C 6,C 3,C 2,H 11) 172.42 -0.000275 1.86 174.27
74. D(H 14,C 4,C 3,C 6) 60.00 0.003247 -1.60 58.40
75. D(H 14,C 4,C 3,C 2) 177.59 -0.002771 1.79 179.37
76. D(C 5,C 4,C 3,H 13) 121.58 -0.002310 1.02 122.60
77. D(C 5,C 4,C 3,C 6) -120.00 0.002822 -0.86 -120.86
78. D(C 5,C 4,C 3,C 2) -2.41 -0.003196 2.53 0.11
79. D(H 16,C 5,C 4,H 14) -0.00 0.000285 0.02 0.01
80. D(H 16,C 5,C 4,C 3) -180.00 0.000713 -0.73 -180.73
81. D(H 15,C 5,C 4,H 14) 180.00 0.000028 0.20 180.20
82. D(H 15,C 5,C 4,C 3) 0.00 0.000455 -0.55 -0.55
83. D(H 17,C 6,C 3,C 2) -176.79 0.008039 -3.92 -180.71
84. D(C 7,C 6,C 3,H 13) -60.09 -0.000246 -1.69 -61.78
85. D(C 7,C 6,C 3,C 4) -177.82 -0.002019 -0.59 -178.41
86. D(H 17,C 6,C 3,C 4) -53.97 -0.001866 -0.27 -54.24
87. D(C 7,C 6,C 3,C 2) 59.36 0.007886 -4.24 55.13
88. D(H 17,C 6,C 3,H 13) 63.76 -0.000093 -1.37 62.39
89. D(H 19,C 7,C 6,H 17) 33.83 0.002555 0.32 34.15
90. D(H 19,C 7,C 6,C 3) 153.75 -0.002974 2.23 155.98
91. D(C 0,C 7,C 6,H 18) 87.97 -0.009377 4.31 92.29
92. D(C 0,C 7,C 6,H 17) -146.17 0.004475 0.12 -146.05
93. D(C 0,C 7,C 6,C 3) -26.25 -0.001054 2.03 -24.22
94. D(H 19,C 7,C 0,H 8) -0.00 0.000841 -0.47 -0.47
95. D(H 19,C 7,C 0,C 1) 180.00 0.001250 -0.06 179.94
96. D(C 6,C 7,C 0,H 8) 180.00 -0.001165 -0.26 179.74
97. D(C 6,C 7,C 0,C 1) -0.00 -0.000757 0.15 0.15
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.737 %)
Internal coordinates : 0.000 s ( 1.074 %)
B/P matrices and projection : 0.001 s (27.563 %)
Hessian update/contruction : 0.000 s ( 9.546 %)
Making the step : 0.001 s (45.457 %)
Converting the step to Cartesian: 0.000 s ( 2.977 %)
Storing new data : 0.000 s ( 0.890 %)
Checking convergence : 0.000 s ( 0.767 %)
Final printing : 0.000 s (10.988 %)
Total time : 0.003 s
Time for energy+gradient : 6.465 s
Time for complete geometry iter : 7.051 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.270594 0.343840 -0.122351
C -1.671942 -1.013010 -0.323670
C -0.144673 -0.976684 -0.502181
C 0.482080 0.018068 0.463536
C 1.988439 0.058852 0.496964
C 2.798368 -0.701968 -0.250235
C -0.047285 1.430238 0.076047
C -1.555118 1.467308 0.062689
H -3.370329 0.425749 -0.119126
H -1.929938 -1.662881 0.545167
H -2.134753 -1.461089 -1.233217
H 0.243194 -2.008822 -0.380062
H 0.071405 -0.665413 -1.546970
H 0.123342 -0.207500 1.494401
H 2.445697 0.785737 1.187841
H 2.410062 -1.444550 -0.962034
H 3.895031 -0.626407 -0.197645
H 0.387887 2.170024 0.776546
H 0.327476 1.625611 -0.952144
H -2.048351 2.442898 0.205763
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.290801 0.649763 -0.231210
1 C 6.0000 0 12.011 -3.159513 -1.914311 -0.611648
2 C 6.0000 0 12.011 -0.273393 -1.845665 -0.948985
3 C 6.0000 0 12.011 0.910999 0.034143 0.875956
4 C 6.0000 0 12.011 3.757606 0.111214 0.939126
5 C 6.0000 0 12.011 5.288148 -1.326527 -0.472875
6 C 6.0000 0 12.011 -0.089356 2.702759 0.143707
7 C 6.0000 0 12.011 -2.938748 2.772811 0.118466
8 H 1.0000 0 1.008 -6.368998 0.804550 -0.225116
9 H 1.0000 0 1.008 -3.647054 -3.142390 1.030216
10 H 1.0000 0 1.008 -4.034099 -2.761058 -2.330443
11 H 1.0000 0 1.008 0.459571 -3.796123 -0.718213
12 H 1.0000 0 1.008 0.134936 -1.257449 -2.923349
13 H 1.0000 0 1.008 0.233083 -0.392119 2.824009
14 H 1.0000 0 1.008 4.621698 1.484828 2.244694
15 H 1.0000 0 1.008 4.554357 -2.729804 -1.817981
16 H 1.0000 0 1.008 7.360543 -1.183737 -0.373495
17 H 1.0000 0 1.008 0.733001 4.100751 1.467460
18 H 1.0000 0 1.008 0.618841 3.071959 -1.799291
19 H 1.0000 0 1.008 -3.870822 4.616408 0.388836
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.496648050240 0.00000000 0.00000000
C 2 1 0 1.538095067605 113.04038448 0.00000000
C 3 2 1 1.521499357995 110.53675248 40.97308019
C 4 3 2 1.507282158296 116.32397160 174.07450087
C 5 4 3 1.339080227869 125.22020078 0.12071371
C 4 3 2 1.557113296062 107.15435648 295.89264243
C 1 2 3 1.344740384055 124.27086741 351.68000653
H 1 2 3 1.102785235589 117.81504678 172.09700640
H 2 1 3 1.115245380972 109.32704449 122.25332159
H 2 1 3 1.114560222852 107.94764511 239.24295580
H 3 2 1 1.109352769787 108.20535509 165.48375621
H 3 2 1 1.111378429691 107.98547937 281.23573890
H 4 3 2 1.114565438090 108.79280384 52.08736299
H 5 4 3 1.102160267461 116.51084335 179.38408948
H 6 5 4 1.099485355170 122.09768139 359.45240831
H 6 5 4 1.100521167306 122.48271581 179.26796376
H 7 4 3 1.107861744933 108.34353818 179.29865618
H 7 4 3 1.111661925556 105.95877983 296.81125199
H 8 1 2 1.102507803189 121.27242424 179.95638952
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.828254933822 0.00000000 0.00000000
C 2 1 0 2.906578445708 113.04038448 0.00000000
C 3 2 1 2.875217099548 110.53675248 40.97308019
C 4 3 2 2.848350485725 116.32397160 174.07450087
C 5 4 3 2.530494902020 125.22020078 0.12071371
C 4 3 2 2.942517689045 107.15435648 295.89264243
C 1 2 3 2.541191047088 124.27086741 351.68000653
H 1 2 3 2.083962079795 117.81504678 172.09700640
H 2 1 3 2.107508342158 109.32704449 122.25332159
H 2 1 3 2.106213580952 107.94764511 239.24295580
H 3 2 1 2.096372920804 108.20535509 165.48375621
H 3 2 1 2.100200863264 107.98547937 281.23573890
H 4 3 2 2.106223436323 108.79280384 52.08736299
H 5 4 3 2.082781061190 116.51084335 179.38408948
H 6 5 4 2.077726209529 122.09768139 359.45240831
H 6 5 4 2.079683610791 122.48271581 179.26796376
H 7 4 3 2.093555292172 108.34353818 179.29865618
H 7 4 3 2.100736592808 105.95877983 296.81125199
H 8 1 2 2.083437808538 121.27242424 179.95638952
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 172
Number of shells ... 84
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 524
# of shells in Aux-J ... 180
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 3570
Shell pairs after pre-screening ... 3396
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8831
la=0 lb=0: 1125 shell pairs
la=1 lb=0: 1274 shell pairs
la=1 lb=1: 388 shell pairs
la=2 lb=0: 364 shell pairs
la=2 lb=1: 211 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.89
MB left = 4088.11
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 361.693734997641 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.706e-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 ... 86230
Total number of batches ... 1357
Average number of points per batch ... 63
Average number of grid points per atom ... 4312
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: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.3752287998377710 0.00e+00 1.66e-03 1.46e-02 1.71e-02 0.700 0.2
2 -311.3765441388551949 -1.32e-03 1.44e-03 1.27e-02 1.31e-02 0.700 0.2
***Turning on AO-DIIS***
3 -311.3774962823522969 -9.52e-04 1.08e-03 8.90e-03 9.40e-03 0.700 0.2
4 -311.3781566747354077 -6.60e-04 2.61e-03 2.17e-02 6.64e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -311.3797105734207094 -1.55e-03 1.26e-04 8.44e-04 6.49e-04 0.2
*** Restarting incremental Fock matrix formation ***
6 -311.3797137723474293 -3.20e-06 9.82e-05 7.63e-04 9.82e-05 0.4
7 -311.3797128636265938 9.09e-07 6.27e-05 4.31e-04 1.92e-04 0.2
8 -311.3797145008930443 -1.64e-06 3.32e-05 3.82e-04 1.02e-04 0.1
9 -311.3797142167108518 2.84e-07 2.33e-05 2.63e-04 2.08e-04 0.1
10 -311.3797145667966220 -3.50e-07 4.81e-06 3.57e-05 5.83e-06 0.1
11 -311.3797145656660064 1.13e-09 3.12e-06 3.19e-05 1.56e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.37971456737245 Eh -8473.07280 eV
Components:
Nuclear Repulsion : 361.69373499764134 Eh 9842.18690 eV
Electronic Energy : -673.07344956501379 Eh -18315.25969 eV
One Electron Energy: -1135.26787261021468 Eh -30892.20934 eV
Two Electron Energy: 462.19442304520089 Eh 12576.94965 eV
Virial components:
Potential Energy : -619.00483026077006 Eh -16843.97776 eV
Kinetic Energy : 307.62511569339762 Eh 8370.90497 eV
Virial Ratio : 2.01220511161942
DFT components:
N(Alpha) : 29.999959503876 electrons
N(Beta) : 29.999959503876 electrons
N(Total) : 59.999919007752 electrons
E(X) : -45.352512062702 Eh
E(C) : -1.969917573673 Eh
E(XC) : -47.322429636375 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1306e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1869e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.1153e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.4941e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5613e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.7068e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018953379
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.398667946823
------------------------- --------------------
************************************************************
* 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 : -0.000435701 0.000040958 -0.000021751
2 C : -0.000325837 -0.000313931 -0.000073291
3 C : -0.000043827 -0.000301397 -0.000145751
4 C : 0.000126999 0.000009546 0.000133449
5 C : 0.000454782 0.000011277 0.000154206
6 C : 0.000513527 -0.000165615 -0.000058111
7 C : 0.000018668 0.000398890 0.000027785
8 C : -0.000291854 0.000376385 0.000022887
9 H : -0.000119922 0.000016571 -0.000001312
10 H : -0.000088921 -0.000097544 0.000009686
11 H : -0.000081084 -0.000082900 -0.000047632
12 H : -0.000011203 -0.000132355 -0.000022876
13 H : -0.000017755 -0.000069445 -0.000085125
14 H : 0.000033265 -0.000008175 0.000081683
15 H : 0.000111241 0.000012466 0.000051145
16 H : 0.000126463 -0.000045760 -0.000027048
17 H : 0.000090374 -0.000017680 -0.000010837
18 H : 0.000011315 0.000132304 0.000040342
19 H : 0.000001151 0.000129527 -0.000036528
20 H : -0.000071681 0.000106879 0.000009079
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 ... 0.0012828974
RMS gradient ... 0.0001656213
MAX gradient ... 0.0005135267
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.008520326 -0.006085154 -0.002656856
2 C : -0.001787640 0.000552092 0.003208625
3 C : 0.006696000 0.006096849 0.001703192
4 C : -0.004109718 -0.010376426 0.002647394
5 C : 0.002836090 0.005400295 0.000594110
6 C : -0.005812979 0.003378242 0.004325447
7 C : 0.001208717 0.009496674 -0.005715417
8 C : -0.007440094 -0.000656593 -0.000614697
9 H : 0.001391600 0.002128059 0.000041508
10 H : 0.002638320 0.001041496 0.002300742
11 H : 0.000574427 0.003674794 -0.003836846
12 H : -0.003113231 -0.000981629 -0.000484454
13 H : -0.003261300 0.000355719 -0.000264415
14 H : 0.000697977 -0.000749308 -0.000956776
15 H : 0.001136338 -0.002181938 -0.002117059
16 H : 0.001161467 0.001050968 0.000796813
17 H : -0.000461672 -0.001434984 -0.001323684
18 H : 0.001143957 -0.004684656 0.002480612
19 H : -0.003626862 -0.006583835 -0.001214668
20 H : 0.001608279 0.000559332 0.001086428
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0004523335 0.0001861942 0.0001479860
Norm of the Cartesian gradient ... 0.0284616728
RMS gradient ... 0.0036743862
MAX gradient ... 0.0103764260
-------
TIMINGS
-------
Total SCF gradient time .... 0.917 sec
Densities .... 0.000 sec ( 0.0%)
One electron gradient .... 0.039 sec ( 4.3%)
RI-J Coulomb gradient .... 0.222 sec ( 24.2%)
XC gradient .... 0.617 sec ( 67.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.398667947 Eh
Current gradient norm .... 0.028461673 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 .... 0.975118321
Lowest eigenvalues of augmented Hessian:
-0.003469952 0.015726747 0.016061154 0.021640591 0.026373002
Length of the computed step .... 0.227341689
The final length of the internal step .... 0.227341689
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0230830513
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0481186931 RMS(Int)= 0.8969928898
Iter 5: RMS(Cart)= 0.0000000380 RMS(Int)= 0.0000000320
done
Storing new coordinates .... done
The predicted energy change is .... -0.001824647
Previously predicted energy change .... -0.013556675
Actually observed energy change .... -0.014639621
Ratio of predicted to observed change .... 1.079882911
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0146396213 0.0000050000 NO
RMS gradient 0.0024082104 0.0001000000 NO
MAX gradient 0.0075325368 0.0003000000 NO
RMS step 0.0230830513 0.0020000000 NO
MAX step 0.0833802232 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0099 Max(Angles) 2.57
Max(Dihed) 4.78 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) 1.4966 -0.006073 0.0087 1.5054
2. B(C 2,C 1) 1.5381 -0.004273 0.0065 1.5446
3. B(C 3,C 2) 1.5215 -0.005351 0.0099 1.5314
4. B(C 4,C 3) 1.5073 -0.000924 0.0028 1.5100
5. B(C 5,C 4) 1.3391 -0.006918 0.0069 1.3460
6. B(C 6,C 3) 1.5571 0.000193 0.0009 1.5580
7. B(C 7,C 0) 1.3447 -0.004793 0.0051 1.3498
8. B(C 7,C 6) 1.5083 -0.001341 0.0043 1.5126
9. B(H 8,C 0) 1.1028 -0.001230 0.0030 1.1058
10. B(H 9,C 1) 1.1152 0.000578 -0.0014 1.1138
11. B(H 10,C 1) 1.1146 0.001412 -0.0033 1.1112
12. B(H 11,C 2) 1.1094 -0.000226 0.0005 1.1099
13. B(H 12,C 2) 1.1114 -0.000291 0.0005 1.1119
14. B(H 13,C 3) 1.1146 -0.000958 0.0022 1.1167
15. B(H 14,C 4) 1.1022 -0.002293 0.0050 1.1071
16. B(H 15,C 5) 1.0995 -0.001637 0.0032 1.1027
17. B(H 16,C 5) 1.1005 -0.000622 0.0017 1.1022
18. B(H 17,C 6) 1.1079 -0.001114 0.0025 1.1103
19. B(H 18,C 6) 1.1117 -0.001249 0.0026 1.1143
20. B(H 19,C 7) 1.1025 -0.000083 0.0002 1.1027
21. A(C 7,C 0,H 8) 117.91 -0.003685 0.67 118.59
22. A(C 1,C 0,H 8) 117.82 0.000918 -0.28 117.53
23. A(C 1,C 0,C 7) 124.27 0.002767 -0.39 123.88
24. A(H 9,C 1,H 10) 107.78 0.003514 -1.71 106.08
25. A(C 0,C 1,H 9) 109.33 0.001545 -0.24 109.09
26. A(C 0,C 1,H 10) 107.95 -0.002690 0.90 108.85
27. A(C 0,C 1,C 2) 113.04 0.000529 0.00 113.04
28. A(C 2,C 1,H 9) 109.50 -0.001920 0.53 110.03
29. A(C 2,C 1,H 10) 109.09 -0.000809 0.44 109.54
30. A(C 1,C 2,H 12) 107.99 -0.002362 0.79 108.77
31. A(C 3,C 2,H 12) 109.48 0.002183 -0.58 108.90
32. A(H 11,C 2,H 12) 107.22 0.000562 -0.53 106.69
33. A(C 3,C 2,H 11) 113.23 0.002122 -1.03 112.20
34. A(C 1,C 2,C 3) 110.54 -0.000957 0.67 111.21
35. A(C 1,C 2,H 11) 108.21 -0.001751 0.80 109.00
36. A(C 2,C 3,C 4) 116.32 0.002198 -0.67 115.65
37. A(C 4,C 3,C 6) 108.71 -0.002288 1.18 109.89
38. A(C 6,C 3,H 13) 107.72 0.002118 -0.90 106.81
39. A(C 4,C 3,H 13) 107.86 -0.000925 -0.28 107.57
40. A(C 2,C 3,H 13) 108.79 0.000803 -0.68 108.11
41. A(C 2,C 3,C 6) 107.15 -0.001814 1.37 108.52
42. A(C 5,C 4,H 14) 118.27 0.000286 -0.02 118.25
43. A(C 3,C 4,H 14) 116.51 0.005061 -1.06 115.45
44. A(C 3,C 4,C 5) 125.22 -0.005344 1.07 126.29
45. A(H 15,C 5,H 16) 115.42 -0.001753 0.40 115.82
46. A(C 4,C 5,H 16) 122.48 0.002209 -0.47 122.01
47. A(C 4,C 5,H 15) 122.10 -0.000456 0.07 122.17
48. A(C 7,C 6,H 17) 112.45 0.001509 -0.94 111.51
49. A(C 3,C 6,H 17) 108.34 -0.003549 1.19 109.54
50. A(H 17,C 6,H 18) 109.58 0.007533 -2.57 107.00
51. A(C 3,C 6,C 7) 111.37 0.000999 0.51 111.88
52. A(C 7,C 6,H 18) 108.93 -0.003954 0.83 109.77
53. A(C 3,C 6,H 18) 105.96 -0.002584 1.14 107.10
54. A(C 6,C 7,H 19) 117.89 0.000030 -0.18 117.71
55. A(C 0,C 7,C 6) 120.83 -0.003754 1.11 121.94
56. A(C 0,C 7,H 19) 121.27 0.003728 -0.93 120.34
57. D(H 9,C 1,C 0,H 8) -65.65 -0.000722 -0.27 -65.92
58. D(C 2,C 1,C 0,H 8) 172.10 0.000263 -0.77 171.32
59. D(C 2,C 1,C 0,C 7) -8.32 0.000257 -1.03 -9.35
60. D(H 10,C 1,C 0,C 7) -129.08 0.002790 -2.17 -131.25
61. D(H 9,C 1,C 0,C 7) 113.93 -0.000728 -0.52 113.41
62. D(C 3,C 2,C 1,H 9) -81.18 0.000672 -0.15 -81.33
63. D(C 3,C 2,C 1,H 10) 161.08 -0.001993 1.34 162.42
64. D(C 3,C 2,C 1,C 0) 40.97 0.001627 -0.08 40.89
65. D(H 11,C 2,C 1,H 9) 43.33 0.001512 -0.49 42.84
66. D(H 11,C 2,C 1,C 0) 165.48 0.002467 -0.42 165.07
67. D(H 11,C 2,C 1,H 10) -74.41 -0.001153 1.01 -73.41
68. D(C 4,C 3,C 2,H 12) -67.09 -0.000267 0.91 -66.18
69. D(C 4,C 3,C 2,C 1) 174.07 0.001863 -0.11 173.96
70. D(C 6,C 3,C 2,C 1) -64.11 -0.001046 1.94 -62.16
71. D(C 4,C 3,C 2,H 11) 52.48 0.003341 -0.94 51.55
72. D(C 6,C 3,C 2,H 12) 54.73 -0.003175 2.97 57.69
73. D(C 6,C 3,C 2,H 11) 174.30 0.000432 1.12 175.42
74. D(H 14,C 4,C 3,C 6) 58.39 0.001187 -0.59 57.80
75. D(H 14,C 4,C 3,C 2) 179.38 -0.001459 1.58 180.97
76. D(C 5,C 4,C 3,H 13) 122.60 0.000066 0.41 123.01
77. D(C 5,C 4,C 3,C 6) -120.87 0.000857 -0.16 -121.04
78. D(C 5,C 4,C 3,C 2) 0.12 -0.001789 2.01 2.13
79. D(H 16,C 5,C 4,H 14) 0.02 -0.000143 0.19 0.21
80. D(H 16,C 5,C 4,C 3) 179.27 0.000223 -0.24 179.03
81. D(H 15,C 5,C 4,H 14) -179.80 -0.000068 0.08 -179.72
82. D(H 15,C 5,C 4,C 3) -0.55 0.000298 -0.35 -0.90
83. D(H 17,C 6,C 3,C 2) 179.30 0.001970 -3.62 175.68
84. D(C 7,C 6,C 3,H 13) -61.78 0.000796 -3.06 -64.84
85. D(C 7,C 6,C 3,C 4) -178.40 0.001952 -2.89 -181.29
86. D(H 17,C 6,C 3,C 4) -54.22 0.002048 -2.95 -57.17
87. D(C 7,C 6,C 3,C 2) 55.12 0.001874 -3.56 51.56
88. D(H 17,C 6,C 3,H 13) 62.39 0.000892 -3.11 59.28
89. D(H 19,C 7,C 6,H 17) 34.17 0.001198 1.27 35.44
90. D(H 19,C 7,C 6,C 3) 155.99 -0.001599 2.53 158.52
91. D(C 0,C 7,C 6,H 18) 92.30 -0.005406 4.78 97.08
92. D(C 0,C 7,C 6,H 17) -146.03 0.002369 1.41 -144.62
93. D(C 0,C 7,C 6,C 3) -24.21 -0.000427 2.67 -21.54
94. D(H 19,C 7,C 0,H 8) -0.46 0.000656 -0.51 -0.97
95. D(H 19,C 7,C 0,C 1) 179.96 0.000644 -0.26 179.70
96. D(C 6,C 7,C 0,H 8) 179.75 -0.000547 -0.66 179.09
97. D(C 6,C 7,C 0,C 1) 0.16 -0.000559 -0.41 -0.24
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.441 %)
Internal coordinates : 0.000 s ( 1.053 %)
B/P matrices and projection : 0.002 s (58.305 %)
Hessian update/contruction : 0.000 s (11.808 %)
Making the step : 0.001 s (16.512 %)
Converting the step to Cartesian: 0.000 s ( 2.229 %)
Storing new data : 0.000 s ( 0.955 %)
Checking convergence : 0.000 s ( 0.784 %)
Final printing : 0.000 s ( 7.839 %)
Total time : 0.004 s
Time for energy+gradient : 6.104 s
Time for complete geometry iter : 6.665 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.287109 0.348324 -0.144100
C -1.685127 -1.020408 -0.319675
C -0.150400 -0.986964 -0.490021
C 0.490124 0.028207 0.461011
C 1.999994 0.042477 0.478853
C 2.812902 -0.714752 -0.281025
C -0.049890 1.445263 0.104937
C -1.561227 1.470604 0.046192
H -3.389875 0.428077 -0.162597
H -1.958534 -1.653757 0.554830
H -2.146959 -1.504668 -1.206830
H 0.252791 -2.010538 -0.343345
H 0.086895 -0.698181 -1.537220
H 0.142999 -0.199076 1.497816
H 2.460714 0.765835 1.178990
H 2.423662 -1.451994 -1.002727
H 3.910581 -0.635200 -0.220955
H 0.341356 2.186939 0.832711
H 0.370010 1.714298 -0.891550
H -2.062908 2.445515 0.164025
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.322010 0.658238 -0.272310
1 C 6.0000 0 12.011 -3.184429 -1.928291 -0.604097
2 C 6.0000 0 12.011 -0.284215 -1.865091 -0.926005
3 C 6.0000 0 12.011 0.926200 0.053303 0.871185
4 C 6.0000 0 12.011 3.779441 0.080269 0.904900
5 C 6.0000 0 12.011 5.315614 -1.350686 -0.531061
6 C 6.0000 0 12.011 -0.094278 2.731151 0.198302
7 C 6.0000 0 12.011 -2.950292 2.779039 0.087291
8 H 1.0000 0 1.008 -6.405934 0.808947 -0.307264
9 H 1.0000 0 1.008 -3.701092 -3.125148 1.048476
10 H 1.0000 0 1.008 -4.057165 -2.843410 -2.280578
11 H 1.0000 0 1.008 0.477705 -3.799366 -0.648828
12 H 1.0000 0 1.008 0.164209 -1.319372 -2.904925
13 H 1.0000 0 1.008 0.270228 -0.376199 2.830462
14 H 1.0000 0 1.008 4.650076 1.447219 2.227968
15 H 1.0000 0 1.008 4.580058 -2.743871 -1.894879
16 H 1.0000 0 1.008 7.389927 -1.200354 -0.417545
17 H 1.0000 0 1.008 0.645069 4.132715 1.573595
18 H 1.0000 0 1.008 0.699218 3.239554 -1.684785
19 H 1.0000 0 1.008 -3.898330 4.621355 0.309963
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505534993895 0.00000000 0.00000000
C 2 1 0 1.544514306574 112.98490166 0.00000000
C 3 2 1 1.531438241961 111.19002055 40.88075845
C 4 3 2 1.510042893574 115.58209331 173.99663845
C 5 4 3 1.345967300636 126.29207344 2.09676561
C 4 3 2 1.557707227123 108.42613458 297.89222502
C 1 2 3 1.350047564355 123.86269611 350.65338681
H 1 2 3 1.105799897300 117.53988954 171.33748832
H 2 1 3 1.113840189092 109.10142003 122.74934076
H 2 1 3 1.111234003845 108.85134717 238.08937508
H 3 2 1 1.109856397231 109.05250027 165.07789997
H 3 2 1 1.111904233178 108.75717099 281.01253261
H 4 3 2 1.116744483228 108.15763848 53.39320133
H 5 4 3 1.107114774318 115.45127575 180.94067701
H 6 5 4 1.102672294391 122.17153769 359.09781042
H 6 5 4 1.102196386398 122.01279382 179.02783240
H 7 4 3 1.110320221503 109.61391523 175.66070965
H 7 4 3 1.114307877338 107.06288650 291.36626352
H 8 1 2 1.102732847290 120.35679676 179.73474079
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.845048823497 0.00000000 0.00000000
C 2 1 0 2.918709049348 112.98490166 0.00000000
C 3 2 1 2.893998868320 111.19002055 40.88075845
C 4 3 2 2.853567519330 115.58209331 173.99663845
C 5 4 3 2.543509583415 126.29207344 2.09676561
C 4 3 2 2.943640056092 108.42613458 297.89222502
C 1 2 3 2.551220164399 123.86269611 350.65338681
H 1 2 3 2.089658964816 117.53988954 171.33748832
H 2 1 3 2.104852914339 109.10142003 122.74934076
H 2 1 3 2.099927937968 108.85134717 238.08937508
H 3 2 1 2.097324638747 109.05250027 165.07789997
H 3 2 1 2.101194487854 108.75717099 281.01253261
H 4 3 2 2.110341234868 108.15763848 53.39320133
H 5 4 3 2.092143722279 115.45127575 180.94067701
H 6 5 4 2.083748651861 122.17153769 359.09781042
H 6 5 4 2.082849316091 122.01279382 179.02783240
H 7 4 3 2.098201139595 109.61391523 175.66070965
H 7 4 3 2.105736717040 107.06288650 291.36626352
H 8 1 2 2.083863080257 120.35679676 179.73474079
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 172
Number of shells ... 84
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 524
# of shells in Aux-J ... 180
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 3570
Shell pairs after pre-screening ... 3389
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8800
la=0 lb=0: 1124 shell pairs
la=1 lb=0: 1272 shell pairs
la=1 lb=1: 385 shell pairs
la=2 lb=0: 364 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.88
MB left = 4088.12
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 359.876808815431 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.928e-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 ... 86263
Total number of batches ... 1358
Average number of points per batch ... 63
Average number of grid points per atom ... 4313
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.3805569479463884 0.00e+00 7.03e-04 4.72e-03 1.27e-02 0.700 0.1
2 -311.3810199833560546 -4.63e-04 6.32e-04 4.33e-03 9.81e-03 0.700 0.1
***Turning on AO-DIIS***
3 -311.3813740530717951 -3.54e-04 4.83e-04 3.30e-03 7.11e-03 0.700 0.1
4 -311.3816246049163965 -2.51e-04 1.18e-03 7.96e-03 5.05e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -311.3822123710142478 -5.88e-04 4.42e-05 2.00e-04 1.14e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -311.3822127769466306 -4.06e-07 4.03e-05 1.78e-04 6.57e-05 0.2
7 -311.3822127973666056 -2.04e-08 1.84e-05 1.14e-04 4.24e-05 0.1
8 -311.3822129258594487 -1.28e-07 7.66e-06 4.25e-05 1.08e-05 0.1
9 -311.3822129232544285 2.61e-09 3.99e-06 4.39e-05 2.44e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.38221293026993 Eh -8473.14078 eV
Components:
Nuclear Repulsion : 359.87680881543145 Eh 9792.74582 eV
Electronic Energy : -671.25902174570138 Eh -18265.88660 eV
One Electron Energy: -1131.66190766488876 Eh -30794.08605 eV
Two Electron Energy: 460.40288591918738 Eh 12528.19945 eV
Virial components:
Potential Energy : -618.88713886669245 Eh -16840.77522 eV
Kinetic Energy : 307.50492593642252 Eh 8367.63444 eV
Virial Ratio : 2.01260886140942
DFT components:
N(Alpha) : 29.999956233565 electrons
N(Beta) : 29.999956233565 electrons
N(Total) : 59.999912467130 electrons
E(X) : -45.325106146322 Eh
E(C) : -1.967366325814 Eh
E(XC) : -47.292472472135 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.6050e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.3883e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.9898e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1360e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.4371e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.1809e-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: 10.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018821535
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.401034465547
------------------------- --------------------
************************************************************
* 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 : -0.000438496 0.000040585 -0.000027368
2 C : -0.000325280 -0.000315621 -0.000071527
3 C : -0.000044264 -0.000308279 -0.000139457
4 C : 0.000130235 0.000011690 0.000136332
5 C : 0.000451325 0.000005195 0.000148905
6 C : 0.000507589 -0.000164254 -0.000065213
7 C : 0.000020195 0.000406212 0.000039017
8 C : -0.000289430 0.000377186 0.000019436
9 H : -0.000118259 0.000016487 -0.000003601
10 H : -0.000089062 -0.000097055 0.000010345
11 H : -0.000079623 -0.000082550 -0.000046969
12 H : -0.000010700 -0.000130265 -0.000020240
13 H : -0.000016233 -0.000070851 -0.000084938
14 H : 0.000035587 -0.000007537 0.000082720
15 H : 0.000110920 0.000011282 0.000049871
16 H : 0.000124830 -0.000044999 -0.000029619
17 H : 0.000088677 -0.000017460 -0.000011765
18 H : 0.000009204 0.000131804 0.000042606
19 H : 0.000003732 0.000133137 -0.000035259
20 H : -0.000070946 0.000105293 0.000006725
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 ... 0.0012832945
RMS gradient ... 0.0001656726
MAX gradient ... 0.0005075886
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.002457424 -0.004275530 -0.001730439
2 C : -0.003869629 -0.002965014 0.001207111
3 C : 0.006025554 0.001532455 0.000229032
4 C : -0.001255290 -0.005141163 0.001749023
5 C : -0.000376109 0.003200245 0.001806260
6 C : -0.000118615 0.000255711 0.000800012
7 C : 0.001015040 0.007259064 -0.002041066
8 C : -0.004812495 0.003290013 0.000355498
9 H : -0.000958307 0.001186787 0.000146987
10 H : 0.001049296 0.000879437 0.000278700
11 H : 0.000688472 0.002117873 -0.000812095
12 H : -0.001553718 -0.000974890 -0.000841272
13 H : -0.001232517 0.000108649 -0.000064123
14 H : -0.000139734 -0.000474452 -0.000073049
15 H : 0.001212159 0.000077771 0.000036512
16 H : 0.000298876 -0.000441366 -0.000499160
17 H : 0.000786440 -0.000896654 -0.001042067
18 H : 0.000944892 -0.001498219 0.000708329
19 H : -0.000909538 -0.003426614 -0.000915333
20 H : 0.000747800 0.000185896 0.000701139
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0003154604 0.0000047740 0.0001111898
Norm of the Cartesian gradient ... 0.0163432818
RMS gradient ... 0.0021099086
MAX gradient ... 0.0072590641
-------
TIMINGS
-------
Total SCF gradient time .... 0.767 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.037 sec ( 4.8%)
RI-J Coulomb gradient .... 0.165 sec ( 21.5%)
XC gradient .... 0.526 sec ( 68.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.401034466 Eh
Current gradient norm .... 0.016343282 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 .... 0.977665192
Lowest eigenvalues of augmented Hessian:
-0.001273748 0.014183956 0.016027898 0.019914291 0.026209600
Length of the computed step .... 0.214969745
The final length of the internal step .... 0.214969745
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0218268706
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0423412053 RMS(Int)= 0.0219148627
Iter 5: RMS(Cart)= 0.0000000221 RMS(Int)= 0.0000000187
done
Storing new coordinates .... done
The predicted energy change is .... -0.000666305
Previously predicted energy change .... -0.001824647
Actually observed energy change .... -0.002366519
Ratio of predicted to observed change .... 1.296973523
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0023665187 0.0000050000 NO
RMS gradient 0.0010959410 0.0001000000 NO
MAX gradient 0.0036117676 0.0003000000 NO
RMS step 0.0218268706 0.0020000000 NO
MAX step 0.0840659622 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0066 Max(Angles) 1.90
Max(Dihed) 4.82 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5055 -0.000338 0.0023 1.5078
2. B(C 2,C 1) 1.5445 0.001942 -0.0027 1.5418
3. B(C 3,C 2) 1.5314 -0.000222 0.0040 1.5355
4. B(C 4,C 3) 1.5100 0.001835 -0.0014 1.5087
5. B(C 5,C 4) 1.3460 0.001611 0.0009 1.3468
6. B(C 6,C 3) 1.5577 0.003612 -0.0066 1.5511
7. B(C 7,C 0) 1.3500 0.001765 -0.0000 1.3500
8. B(C 7,C 6) 1.5127 0.002692 -0.0024 1.5103
9. B(H 8,C 0) 1.1058 0.001039 -0.0008 1.1050
10. B(H 9,C 1) 1.1138 -0.000535 0.0009 1.1147
11. B(H 10,C 1) 1.1112 -0.000564 0.0004 1.1117
12. B(H 11,C 2) 1.1099 0.000225 -0.0004 1.1095
13. B(H 12,C 2) 1.1119 -0.000179 0.0005 1.1124
14. B(H 13,C 3) 1.1167 0.000072 0.0006 1.1173
15. B(H 14,C 4) 1.1071 0.000579 0.0006 1.1078
16. B(H 15,C 5) 1.1027 0.000517 -0.0005 1.1021
17. B(H 16,C 5) 1.1022 0.000661 -0.0006 1.1016
18. B(H 17,C 6) 1.1103 -0.000206 0.0013 1.1116
19. B(H 18,C 6) 1.1143 -0.000346 0.0016 1.1159
20. B(H 19,C 7) 1.1027 -0.000101 0.0004 1.1031
21. A(C 7,C 0,H 8) 118.59 -0.001827 0.58 119.17
22. A(C 1,C 0,H 8) 117.54 0.000528 -0.22 117.32
23. A(C 1,C 0,C 7) 123.86 0.001300 -0.36 123.50
24. A(H 9,C 1,H 10) 106.08 0.001478 -1.24 104.84
25. A(C 0,C 1,H 9) 109.10 0.000607 -0.11 108.99
26. A(C 0,C 1,H 10) 108.85 -0.001309 0.72 109.57
27. A(C 0,C 1,C 2) 112.98 0.000318 -0.12 112.87
28. A(C 2,C 1,H 9) 110.05 -0.000756 0.35 110.40
29. A(C 2,C 1,H 10) 109.53 -0.000267 0.34 109.88
30. A(C 1,C 2,H 12) 108.76 -0.000941 0.62 109.38
31. A(C 3,C 2,H 12) 108.87 0.000759 -0.31 108.56
32. A(H 11,C 2,H 12) 106.65 0.000079 -0.26 106.39
33. A(C 3,C 2,H 11) 112.17 0.001465 -1.12 111.04
34. A(C 1,C 2,C 3) 111.19 -0.000260 0.44 111.63
35. A(C 1,C 2,H 11) 109.05 -0.001149 0.67 109.73
36. A(C 2,C 3,C 4) 115.58 0.000611 -0.45 115.14
37. A(C 4,C 3,C 6) 109.92 -0.000687 0.70 110.62
38. A(C 6,C 3,H 13) 106.83 0.000703 -0.63 106.21
39. A(C 4,C 3,H 13) 107.56 -0.000275 -0.29 107.27
40. A(C 2,C 3,H 13) 108.16 0.000274 -0.44 107.72
41. A(C 2,C 3,C 6) 108.43 -0.000574 1.07 109.50
42. A(C 5,C 4,H 14) 118.25 -0.000094 0.02 118.26
43. A(C 3,C 4,H 14) 115.45 0.002139 -0.79 114.66
44. A(C 3,C 4,C 5) 126.29 -0.002044 0.77 127.06
45. A(H 15,C 5,H 16) 115.82 -0.001354 0.45 116.27
46. A(C 4,C 5,H 16) 122.01 0.001637 -0.52 121.49
47. A(C 4,C 5,H 15) 122.17 -0.000284 0.07 122.24
48. A(C 7,C 6,H 17) 111.49 0.000736 -0.91 110.58
49. A(C 3,C 6,H 17) 109.61 -0.001355 0.74 110.35
50. A(H 17,C 6,H 18) 106.98 0.003155 -1.90 105.09
51. A(C 3,C 6,C 7) 111.75 0.000503 0.42 112.17
52. A(C 7,C 6,H 18) 109.74 -0.001100 0.51 110.25
53. A(C 3,C 6,H 18) 107.06 -0.001934 1.20 108.27
54. A(C 6,C 7,H 19) 117.72 0.000138 -0.17 117.55
55. A(C 0,C 7,C 6) 121.92 -0.001985 0.92 122.84
56. A(C 0,C 7,H 19) 120.36 0.001847 -0.75 119.61
57. D(H 9,C 1,C 0,H 8) -65.91 -0.000052 -0.95 -66.86
58. D(C 2,C 1,C 0,H 8) 171.34 0.000260 -1.23 170.10
59. D(C 2,C 1,C 0,C 7) -9.35 0.000258 -1.18 -10.53
60. D(H 10,C 1,C 0,C 7) -131.26 0.001319 -2.04 -133.29
61. D(H 9,C 1,C 0,C 7) 113.40 -0.000054 -0.90 112.51
62. D(C 3,C 2,C 1,H 9) -81.34 0.000075 0.44 -80.90
63. D(C 3,C 2,C 1,H 10) 162.41 -0.001123 1.54 163.95
64. D(C 3,C 2,C 1,C 0) 40.88 0.000528 0.47 41.35
65. D(H 11,C 2,C 1,H 9) 42.86 0.000950 -0.21 42.65
66. D(H 11,C 2,C 1,C 0) 165.08 0.001404 -0.18 164.90
67. D(H 11,C 2,C 1,H 10) -73.40 -0.000248 0.89 -72.51
68. D(C 4,C 3,C 2,H 12) -66.20 -0.000201 0.79 -65.42
69. D(C 4,C 3,C 2,C 1) 174.00 0.000635 -0.05 173.94
70. D(C 6,C 3,C 2,C 1) -62.11 -0.000293 1.36 -60.75
71. D(C 4,C 3,C 2,H 11) 51.58 0.001263 -0.47 51.11
72. D(C 6,C 3,C 2,H 12) 57.69 -0.001129 2.20 59.89
73. D(C 6,C 3,C 2,H 11) 175.48 0.000336 0.94 176.42
74. D(H 14,C 4,C 3,C 6) 57.83 0.000331 -0.26 57.57
75. D(H 14,C 4,C 3,C 2) -179.06 -0.000536 1.37 -177.69
76. D(C 5,C 4,C 3,H 13) 123.02 -0.000045 0.47 123.50
77. D(C 5,C 4,C 3,C 6) -121.01 0.000274 -0.06 -121.08
78. D(C 5,C 4,C 3,C 2) 2.10 -0.000593 1.57 3.66
79. D(H 16,C 5,C 4,H 14) 0.21 -0.000128 0.24 0.46
80. D(H 16,C 5,C 4,C 3) 179.03 -0.000048 0.03 179.06
81. D(H 15,C 5,C 4,H 14) -179.72 -0.000010 0.03 -179.69
82. D(H 15,C 5,C 4,C 3) -0.90 0.000070 -0.18 -1.08
83. D(H 17,C 6,C 3,C 2) 175.66 0.001118 -3.61 172.05
84. D(C 7,C 6,C 3,H 13) -64.81 0.000403 -2.99 -67.80
85. D(C 7,C 6,C 3,C 4) 178.77 0.000693 -2.66 176.11
86. D(H 17,C 6,C 3,C 4) -57.12 0.001011 -3.00 -60.12
87. D(C 7,C 6,C 3,C 2) 51.55 0.000801 -3.27 48.28
88. D(H 17,C 6,C 3,H 13) 59.30 0.000720 -3.33 55.97
89. D(H 19,C 7,C 6,H 17) 35.48 0.000214 1.99 37.47
90. D(H 19,C 7,C 6,C 3) 158.54 -0.000643 2.61 161.15
91. D(C 0,C 7,C 6,H 18) 97.10 -0.002954 4.82 101.91
92. D(C 0,C 7,C 6,H 17) -144.56 0.000712 2.17 -142.39
93. D(C 0,C 7,C 6,C 3) -21.51 -0.000145 2.79 -18.71
94. D(H 19,C 7,C 0,H 8) -0.96 0.000362 -0.38 -1.33
95. D(H 19,C 7,C 0,C 1) 179.73 0.000348 -0.42 179.31
96. D(C 6,C 7,C 0,H 8) 179.09 -0.000148 -0.57 178.52
97. D(C 6,C 7,C 0,C 1) -0.22 -0.000161 -0.61 -0.83
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.788 %)
Internal coordinates : 0.000 s ( 1.036 %)
B/P matrices and projection : 0.001 s (35.240 %)
Hessian update/contruction : 0.000 s (10.240 %)
Making the step : 0.001 s (32.587 %)
Converting the step to Cartesian: 0.000 s ( 3.234 %)
Storing new data : 0.000 s ( 0.995 %)
Checking convergence : 0.000 s ( 1.368 %)
Final printing : 0.000 s (14.469 %)
Total time : 0.002 s
Time for energy+gradient : 5.396 s
Time for complete geometry iter : 6.066 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.290686 0.351356 -0.164588
C -1.690216 -1.024039 -0.311542
C -0.158004 -0.992806 -0.480170
C 0.493388 0.033796 0.457629
C 2.002065 0.030651 0.461302
C 2.814101 -0.718165 -0.309313
C -0.049763 1.449065 0.130271
C -1.556363 1.468178 0.026270
H -3.391915 0.431362 -0.207270
H -1.971328 -1.639408 0.574403
H -2.155332 -1.542868 -1.177751
H 0.258808 -2.007078 -0.311540
H 0.092112 -0.721845 -1.529650
H 0.158949 -0.195666 1.498730
H 2.464028 0.746378 1.169438
H 2.424959 -1.446637 -1.039121
H 3.910416 -0.635127 -0.240512
H 0.299153 2.183248 0.888529
H 0.407478 1.784985 -0.830581
H -2.061851 2.444621 0.114787
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.328770 0.663966 -0.311026
1 C 6.0000 0 12.011 -3.194045 -1.935154 -0.588729
2 C 6.0000 0 12.011 -0.298584 -1.876132 -0.907390
3 C 6.0000 0 12.011 0.932367 0.063866 0.864794
4 C 6.0000 0 12.011 3.783355 0.057921 0.871734
5 C 6.0000 0 12.011 5.317881 -1.357136 -0.584517
6 C 6.0000 0 12.011 -0.094038 2.738337 0.246176
7 C 6.0000 0 12.011 -2.941099 2.774455 0.049642
8 H 1.0000 0 1.008 -6.409790 0.815156 -0.391683
9 H 1.0000 0 1.008 -3.725270 -3.098031 1.085463
10 H 1.0000 0 1.008 -4.072988 -2.915598 -2.225627
11 H 1.0000 0 1.008 0.489076 -3.792828 -0.588725
12 H 1.0000 0 1.008 0.174066 -1.364090 -2.890620
13 H 1.0000 0 1.008 0.300370 -0.369755 2.832189
14 H 1.0000 0 1.008 4.656339 1.410451 2.209917
15 H 1.0000 0 1.008 4.582509 -2.733747 -1.963654
16 H 1.0000 0 1.008 7.389616 -1.200217 -0.454502
17 H 1.0000 0 1.008 0.565318 4.125742 1.679076
18 H 1.0000 0 1.008 0.770021 3.373132 -1.569570
19 H 1.0000 0 1.008 -3.896335 4.619664 0.216915
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.507936262755 0.00000000 0.00000000
C 2 1 0 1.541779277485 112.82497318 0.00000000
C 3 2 1 1.535477548791 111.61322334 41.34600312
C 4 3 2 1.508685431448 115.10750098 173.96857644
C 5 4 3 1.346838902689 127.06231580 3.63447010
C 4 3 2 1.550858513299 109.42909340 299.29533818
C 1 2 3 1.350166757506 123.48161320 349.46773408
H 1 2 3 1.104955705178 117.33174637 170.11426202
H 2 1 3 1.114719462831 109.00455009 123.03295036
H 2 1 3 1.111681610930 109.57337594 237.23555370
H 3 2 1 1.109466280489 109.76797121 164.90099498
H 3 2 1 1.112378673723 109.36440334 281.22851234
H 4 3 2 1.117315319771 107.74640200 54.37072940
H 5 4 3 1.107760301259 114.65991160 182.28481888
H 6 5 4 1.102144278659 122.24047533 358.91971849
H 6 5 4 1.101605699919 121.49206473 179.06287201
H 7 4 3 1.111630540027 110.41413590 172.03803917
H 7 4 3 1.115861168246 108.23832370 286.53508686
H 8 1 2 1.103083686496 119.62495530 179.33915102
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.849586564015 0.00000000 0.00000000
C 2 1 0 2.913540593402 112.82497318 0.00000000
C 3 2 1 2.901632052000 111.61322334 41.34600312
C 4 3 2 2.851002287673 115.10750098 173.96857644
C 5 4 3 2.545156672594 127.06231580 3.63447010
C 4 3 2 2.930697862595 109.42909340 299.29533818
C 1 2 3 2.551445406810 123.48161320 349.46773408
H 1 2 3 2.088063672901 117.33174637 170.11426202
H 2 1 3 2.106514500903 109.00455009 123.03295036
H 2 1 3 2.100773792773 109.57337594 237.23555370
H 3 2 1 2.096587424945 109.76797121 164.90099498
H 3 2 1 2.102091050550 109.36440334 281.22851234
H 4 3 2 2.111419959601 107.74640200 54.37072940
H 5 4 3 2.093363591409 114.65991160 182.28481888
H 6 5 4 2.082750846733 122.24047533 358.91971849
H 6 5 4 2.081733080414 121.49206473 179.06287201
H 7 4 3 2.100677282754 110.41413590 172.03803917
H 7 4 3 2.108672011462 108.23832370 286.53508686
H 8 1 2 2.084526070274 119.62495530 179.33915102
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 172
Number of shells ... 84
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 524
# of shells in Aux-J ... 180
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 3570
Shell pairs after pre-screening ... 3387
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8791
la=0 lb=0: 1124 shell pairs
la=1 lb=0: 1271 shell pairs
la=1 lb=1: 384 shell pairs
la=2 lb=0: 364 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.88
MB left = 4088.12
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 359.593454476764 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.829e-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 ... 86282
Total number of batches ... 1359
Average number of points per batch ... 63
Average number of grid points per atom ... 4314
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.3816071367266431 0.00e+00 5.69e-04 4.40e-03 1.26e-02 0.700 0.1
2 -311.3820101717680018 -4.03e-04 5.20e-04 4.03e-03 9.73e-03 0.700 0.1
***Turning on AO-DIIS***
3 -311.3823214025500192 -3.11e-04 4.02e-04 3.06e-03 7.06e-03 0.700 0.1
4 -311.3825425514722838 -2.21e-04 9.87e-04 7.42e-03 5.01e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -311.3830610379980044 -5.18e-04 3.81e-05 1.94e-04 1.09e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -311.3830614153874876 -3.77e-07 3.43e-05 1.93e-04 7.17e-05 0.1
7 -311.3830615020920050 -8.67e-08 1.37e-05 1.01e-04 2.14e-05 0.1
8 -311.3830615071169632 -5.02e-09 1.03e-05 7.13e-05 3.21e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.38306152354437 Eh -8473.16387 eV
Components:
Nuclear Repulsion : 359.59345447676401 Eh 9785.03536 eV
Electronic Energy : -670.97651600030838 Eh -18258.19923 eV
One Electron Energy: -1131.09251544512972 Eh -30778.59210 eV
Two Electron Energy: 460.11599944482134 Eh 12520.39287 eV
Virial components:
Potential Energy : -618.88322557436504 Eh -16840.66873 eV
Kinetic Energy : 307.50016405082073 Eh 8367.50486 eV
Virial Ratio : 2.01262730211774
DFT components:
N(Alpha) : 29.999981884138 electrons
N(Beta) : 29.999981884138 electrons
N(Total) : 59.999963768276 electrons
E(X) : -45.324472651056 Eh
E(C) : -1.967194211127 Eh
E(XC) : -47.291666862183 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.0250e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.1294e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0277e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0868e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.2065e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.6932e-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: 10.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018783821
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.401845344518
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.8 sec)
Dispersion correction ... done ( 0.1 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000439793 0.000040707 -0.000033058
2 C : -0.000326380 -0.000316189 -0.000068687
3 C : -0.000045331 -0.000312124 -0.000133983
4 C : 0.000131447 0.000012252 0.000138176
5 C : 0.000450886 0.000000808 0.000144313
6 C : 0.000505268 -0.000163432 -0.000071872
7 C : 0.000020711 0.000410396 0.000049619
8 C : -0.000288153 0.000377314 0.000014908
9 H : -0.000117565 0.000016660 -0.000005889
10 H : -0.000089513 -0.000096649 0.000011175
11 H : -0.000078853 -0.000082548 -0.000045947
12 H : -0.000009942 -0.000128956 -0.000018011
13 H : -0.000015741 -0.000071752 -0.000084330
14 H : 0.000036896 -0.000007089 0.000082998
15 H : 0.000111166 0.000010350 0.000048649
16 H : 0.000124142 -0.000044276 -0.000031857
17 H : 0.000088084 -0.000017269 -0.000012550
18 H : 0.000007614 0.000131322 0.000045510
19 H : 0.000005571 0.000135662 -0.000033295
20 H : -0.000070514 0.000104813 0.000004131
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 ... 0.0012847215
RMS gradient ... 0.0001658568
MAX gradient ... 0.0005052684
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000215919 -0.001214123 -0.000686528
2 C : -0.002385906 -0.002137552 0.000271272
3 C : 0.002996052 -0.000419580 -0.000063431
4 C : 0.000116780 -0.000631559 0.000349028
5 C : -0.001158375 0.000765869 0.001078261
6 C : 0.001466390 -0.000652105 -0.000626626
7 C : 0.000195903 0.002569986 0.000436539
8 C : -0.001838556 0.002127485 0.000608604
9 H : -0.000736322 0.000253735 0.000169028
10 H : -0.000125969 0.000240474 -0.000354917
11 H : 0.000272598 0.000413272 0.000069479
12 H : -0.000525052 -0.000302483 -0.000619071
13 H : 0.000042050 -0.000028229 0.000062282
14 H : -0.000356499 0.000054659 0.000048430
15 H : 0.000471865 0.000427976 0.000413937
16 H : 0.000136529 -0.000236450 -0.000228762
17 H : 0.000450663 -0.000433718 -0.000526168
18 H : 0.000489455 0.000313505 -0.000619972
19 H : 0.000591149 -0.001027699 -0.000129934
20 H : 0.000113163 -0.000083462 0.000348551
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000494325 -0.0000710474 0.0000366788
Norm of the Cartesian gradient ... 0.0069871314
RMS gradient ... 0.0009020348
MAX gradient ... 0.0029960519
-------
TIMINGS
-------
Total SCF gradient time .... 1.121 sec
Densities .... 0.000 sec ( 0.0%)
One electron gradient .... 0.028 sec ( 2.5%)
RI-J Coulomb gradient .... 0.189 sec ( 16.9%)
XC gradient .... 0.837 sec ( 74.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.401845345 Eh
Current gradient norm .... 0.006987131 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 .... 0.991512014
Lowest eigenvalues of augmented Hessian:
-0.000280946 0.010851950 0.016054585 0.019464624 0.026235198
Length of the computed step .... 0.131128110
The final length of the internal step .... 0.131128110
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0133140423
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0249165240 RMS(Int)= 0.0133402941
done
Storing new coordinates .... done
The predicted energy change is .... -0.000142888
Previously predicted energy change .... -0.000666305
Actually observed energy change .... -0.000810879
Ratio of predicted to observed change .... 1.216978370
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0008108790 0.0000050000 NO
RMS gradient 0.0006578698 0.0001000000 NO
MAX gradient 0.0027658861 0.0003000000 NO
RMS step 0.0133140423 0.0020000000 NO
MAX step 0.0500630594 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0047 Max(Angles) 0.70
Max(Dihed) 2.87 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5079 0.001146 -0.0011 1.5068
2. B(C 2,C 1) 1.5418 0.002565 -0.0047 1.5371
3. B(C 3,C 2) 1.5355 0.001115 -0.0001 1.5354
4. B(C 4,C 3) 1.5087 0.001367 -0.0018 1.5069
5. B(C 5,C 4) 1.3468 0.002766 -0.0016 1.3453
6. B(C 6,C 3) 1.5509 0.002039 -0.0043 1.5465
7. B(C 7,C 0) 1.3502 0.002133 -0.0014 1.3487
8. B(C 7,C 6) 1.5103 0.002320 -0.0032 1.5071
9. B(H 8,C 0) 1.1050 0.000746 -0.0011 1.1038
10. B(H 9,C 1) 1.1147 -0.000382 0.0008 1.1156
11. B(H 10,C 1) 1.1117 -0.000362 0.0006 1.1123
12. B(H 11,C 2) 1.1095 -0.000015 0.0000 1.1095
13. B(H 12,C 2) 1.1124 -0.000057 0.0002 1.1126
14. B(H 13,C 3) 1.1173 0.000140 0.0000 1.1173
15. B(H 14,C 4) 1.1078 0.000737 -0.0007 1.1070
16. B(H 15,C 5) 1.1021 0.000261 -0.0004 1.1017
17. B(H 16,C 5) 1.1016 0.000383 -0.0006 1.1010
18. B(H 17,C 6) 1.1116 -0.000063 0.0006 1.1122
19. B(H 18,C 6) 1.1159 0.000046 0.0004 1.1162
20. B(H 19,C 7) 1.1031 -0.000098 0.0003 1.1034
21. A(C 7,C 0,H 8) 119.18 -0.000434 0.24 119.42
22. A(C 1,C 0,H 8) 117.33 0.000033 -0.05 117.28
23. A(C 1,C 0,C 7) 123.48 0.000401 -0.18 123.30
24. A(H 9,C 1,H 10) 104.84 0.000119 -0.38 104.46
25. A(C 0,C 1,H 9) 109.00 0.000032 0.03 109.03
26. A(C 0,C 1,H 10) 109.57 -0.000085 0.21 109.79
27. A(C 0,C 1,C 2) 112.82 -0.000158 -0.08 112.75
28. A(C 2,C 1,H 9) 110.41 0.000105 0.06 110.47
29. A(C 2,C 1,H 10) 109.88 0.000007 0.13 110.01
30. A(C 1,C 2,H 12) 109.36 0.000032 0.21 109.57
31. A(C 3,C 2,H 12) 108.54 -0.000102 -0.00 108.54
32. A(H 11,C 2,H 12) 106.36 -0.000161 0.03 106.38
33. A(C 3,C 2,H 11) 111.04 0.000660 -0.60 110.44
34. A(C 1,C 2,C 3) 111.61 0.000117 0.07 111.68
35. A(C 1,C 2,H 11) 109.77 -0.000560 0.30 110.07
36. A(C 2,C 3,C 4) 115.11 -0.000312 -0.09 115.01
37. A(C 4,C 3,C 6) 110.65 0.000162 0.11 110.76
38. A(C 6,C 3,H 13) 106.22 -0.000254 -0.13 106.09
39. A(C 4,C 3,H 13) 107.26 0.000164 -0.18 107.07
40. A(C 2,C 3,H 13) 107.75 0.000108 -0.17 107.58
41. A(C 2,C 3,C 6) 109.43 0.000130 0.44 109.87
42. A(C 5,C 4,H 14) 118.26 -0.000204 0.03 118.30
43. A(C 3,C 4,H 14) 114.66 0.000175 -0.24 114.42
44. A(C 3,C 4,C 5) 127.06 0.000028 0.21 127.27
45. A(H 15,C 5,H 16) 116.27 -0.000670 0.26 116.52
46. A(C 4,C 5,H 16) 121.49 0.000832 -0.30 121.19
47. A(C 4,C 5,H 15) 122.24 -0.000163 0.04 122.28
48. A(C 7,C 6,H 17) 110.59 0.000184 -0.46 110.14
49. A(C 3,C 6,H 17) 110.41 0.000132 0.04 110.46
50. A(H 17,C 6,H 18) 105.07 0.000117 -0.55 104.51
51. A(C 3,C 6,C 7) 112.05 -0.000065 0.28 112.33
52. A(C 7,C 6,H 18) 110.22 0.000746 0.01 110.23
53. A(C 3,C 6,H 18) 108.24 -0.001124 0.70 108.94
54. A(C 6,C 7,H 19) 117.57 0.000093 -0.10 117.47
55. A(C 0,C 7,C 6) 122.81 -0.000405 0.38 123.18
56. A(C 0,C 7,H 19) 119.62 0.000312 -0.28 119.35
57. D(H 9,C 1,C 0,H 8) -66.85 0.000256 -1.12 -67.97
58. D(C 2,C 1,C 0,H 8) 170.11 0.000206 -1.17 168.95
59. D(C 2,C 1,C 0,C 7) -10.53 0.000212 -0.93 -11.46
60. D(H 10,C 1,C 0,C 7) -133.30 0.000375 -1.21 -134.50
61. D(H 9,C 1,C 0,C 7) 112.50 0.000262 -0.89 111.61
62. D(C 3,C 2,C 1,H 9) -80.90 -0.000169 0.77 -80.13
63. D(C 3,C 2,C 1,H 10) 163.94 -0.000378 1.11 165.05
64. D(C 3,C 2,C 1,C 0) 41.35 -0.000162 0.80 42.14
65. D(H 11,C 2,C 1,H 9) 42.65 0.000357 0.28 42.93
66. D(H 11,C 2,C 1,C 0) 164.90 0.000364 0.31 165.21
67. D(H 11,C 2,C 1,H 10) -72.51 0.000149 0.62 -71.88
68. D(C 4,C 3,C 2,H 12) -65.43 -0.000069 0.30 -65.13
69. D(C 4,C 3,C 2,C 1) 173.97 -0.000115 0.01 173.98
70. D(C 6,C 3,C 2,C 1) -60.70 -0.000029 0.43 -60.27
71. D(C 4,C 3,C 2,H 11) 51.14 0.000049 -0.01 51.13
72. D(C 6,C 3,C 2,H 12) 59.90 0.000017 0.72 60.62
73. D(C 6,C 3,C 2,H 11) 176.46 0.000135 0.41 176.88
74. D(H 14,C 4,C 3,C 6) 57.59 -0.000065 -0.12 57.47
75. D(H 14,C 4,C 3,C 2) -177.72 0.000001 0.48 -177.23
76. D(C 5,C 4,C 3,H 13) 123.50 0.000074 0.10 123.60
77. D(C 5,C 4,C 3,C 6) -121.06 -0.000051 -0.10 -121.16
78. D(C 5,C 4,C 3,C 2) 3.63 0.000015 0.50 4.13
79. D(H 16,C 5,C 4,H 14) 0.46 -0.000046 0.09 0.55
80. D(H 16,C 5,C 4,C 3) 179.06 -0.000056 0.08 179.14
81. D(H 15,C 5,C 4,H 14) -179.69 -0.000003 -0.00 -179.69
82. D(H 15,C 5,C 4,C 3) -1.08 -0.000012 -0.02 -1.10
83. D(H 17,C 6,C 3,C 2) 172.04 0.000457 -2.16 169.88
84. D(C 7,C 6,C 3,H 13) -67.77 0.000113 -1.76 -69.53
85. D(C 7,C 6,C 3,C 4) 176.14 -0.000020 -1.52 174.62
86. D(H 17,C 6,C 3,C 4) -60.10 0.000268 -1.87 -61.97
87. D(C 7,C 6,C 3,C 2) 48.28 0.000168 -1.81 46.48
88. D(H 17,C 6,C 3,H 13) 55.99 0.000402 -2.12 53.87
89. D(H 19,C 7,C 6,H 17) 37.50 -0.000368 1.75 39.26
90. D(H 19,C 7,C 6,C 3) 161.16 -0.000108 1.68 162.84
91. D(C 0,C 7,C 6,H 18) 101.92 -0.001039 2.87 104.79
92. D(C 0,C 7,C 6,H 17) -142.34 -0.000343 1.89 -140.45
93. D(C 0,C 7,C 6,C 3) -18.68 -0.000083 1.82 -16.86
94. D(H 19,C 7,C 0,H 8) -1.32 0.000086 -0.10 -1.42
95. D(H 19,C 7,C 0,C 1) 179.34 0.000077 -0.34 179.00
96. D(C 6,C 7,C 0,H 8) 178.52 0.000060 -0.25 178.27
97. D(C 6,C 7,C 0,C 1) -0.82 0.000051 -0.48 -1.30
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.272 %)
Internal coordinates : 0.000 s ( 1.336 %)
B/P matrices and projection : 0.001 s (30.955 %)
Hessian update/contruction : 0.001 s (15.973 %)
Making the step : 0.001 s (23.281 %)
Converting the step to Cartesian: 0.000 s ( 7.286 %)
Storing new data : 0.000 s ( 2.910 %)
Checking convergence : 0.000 s ( 4.117 %)
Final printing : 0.001 s (12.826 %)
Total time : 0.005 s
Time for energy+gradient : 5.551 s
Time for complete geometry iter : 6.231 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.288186 0.352698 -0.176980
C -1.689627 -1.024403 -0.303426
C -0.162585 -0.994694 -0.476445
C 0.493730 0.033089 0.456449
C 2.000623 0.026502 0.452538
C 2.810085 -0.716351 -0.323820
C -0.049321 1.447002 0.144270
C -1.550377 1.465890 0.011645
H -3.387341 0.434300 -0.237428
H -1.969107 -1.626354 0.593240
H -2.159026 -1.562216 -1.156376
H 0.260644 -2.004878 -0.299322
H 0.088232 -0.729258 -1.527387
H 0.167488 -0.200659 1.499222
H 2.463187 0.737798 1.163621
H 2.420291 -1.440458 -1.057010
H 3.905428 -0.630434 -0.252169
H 0.275491 2.169775 0.924736
H 0.425688 1.818032 -0.795230
H -2.055319 2.444618 0.079193
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.324045 0.666503 -0.334444
1 C 6.0000 0 12.011 -3.192933 -1.935840 -0.573393
2 C 6.0000 0 12.011 -0.307240 -1.879698 -0.900351
3 C 6.0000 0 12.011 0.933015 0.062530 0.862563
4 C 6.0000 0 12.011 3.780629 0.050082 0.855174
5 C 6.0000 0 12.011 5.310291 -1.353707 -0.611931
6 C 6.0000 0 12.011 -0.093203 2.734438 0.272631
7 C 6.0000 0 12.011 -2.929787 2.770130 0.022006
8 H 1.0000 0 1.008 -6.401148 0.820707 -0.448673
9 H 1.0000 0 1.008 -3.721073 -3.073363 1.121061
10 H 1.0000 0 1.008 -4.079967 -2.952161 -2.185234
11 H 1.0000 0 1.008 0.492545 -3.788670 -0.565636
12 H 1.0000 0 1.008 0.166734 -1.378099 -2.886343
13 H 1.0000 0 1.008 0.316507 -0.379190 2.833118
14 H 1.0000 0 1.008 4.654750 1.394236 2.198925
15 H 1.0000 0 1.008 4.573688 -2.722071 -1.997460
16 H 1.0000 0 1.008 7.380189 -1.191347 -0.476531
17 H 1.0000 0 1.008 0.520603 4.100281 1.747497
18 H 1.0000 0 1.008 0.804435 3.435582 -1.502767
19 H 1.0000 0 1.008 -3.883991 4.619659 0.149652
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506873566279 0.00000000 0.00000000
C 2 1 0 1.537100327479 112.73078665 0.00000000
C 3 2 1 1.535375493783 111.66694627 42.13879671
C 4 3 2 1.506911847080 115.02121689 173.98562657
C 5 4 3 1.345284973749 127.27250845 4.12077265
C 4 3 2 1.546450724084 109.83233420 299.74426910
C 1 2 3 1.348754041219 123.27879159 348.53231801
H 1 2 3 1.103836787928 117.29021561 168.95429002
H 2 1 3 1.115555369794 109.03610932 123.07521227
H 2 1 3 1.112250745925 109.79207788 236.96335575
H 3 2 1 1.109489809184 110.08404270 165.20409302
H 3 2 1 1.112583853648 109.56629778 281.86071813
H 4 3 2 1.117339445175 107.58986299 54.79348780
H 5 4 3 1.107043926175 114.41589384 182.75665893
H 6 5 4 1.101743641104 122.28195435 358.89908908
H 6 5 4 1.101041265367 121.19456118 179.13876513
H 7 4 3 1.112218171839 110.48401353 169.87427378
H 7 4 3 1.116224530922 108.92803581 284.11774587
H 8 1 2 1.103376017295 119.36232263 179.01510182
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.847578358713 0.00000000 0.00000000
C 2 1 0 2.904698659296 112.73078665 0.00000000
C 3 2 1 2.901439195984 111.66694627 42.13879671
C 4 3 2 2.847650698943 115.02121689 173.98562657
C 5 4 3 2.542220172466 127.27250845 4.12077265
C 4 3 2 2.922368348124 109.83233420 299.74426910
C 1 2 3 2.548775759924 123.27879159 348.53231801
H 1 2 3 2.085949225731 117.29021561 168.95429002
H 2 1 3 2.108094136136 109.03610932 123.07521227
H 2 1 3 2.101849302047 109.79207788 236.96335575
H 3 2 1 2.096631887734 110.08404270 165.20409302
H 3 2 1 2.102478784417 109.56629778 281.86071813
H 4 3 2 2.111465550007 107.58986299 54.79348780
H 5 4 3 2.092009838691 114.41589384 182.75665893
H 6 5 4 2.081993751476 122.28195435 358.89908908
H 6 5 4 2.080666453690 121.19456118 179.13876513
H 7 4 3 2.101787745945 110.48401353 169.87427378
H 7 4 3 2.109358667408 108.92803581 284.11774587
H 8 1 2 2.085078495424 119.36232263 179.01510182
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 172
Number of shells ... 84
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 524
# of shells in Aux-J ... 180
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 3570
Shell pairs after pre-screening ... 3387
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8795
la=0 lb=0: 1124 shell pairs
la=1 lb=0: 1271 shell pairs
la=1 lb=1: 384 shell pairs
la=2 lb=0: 364 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.88
MB left = 4088.12
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 359.917400399238 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.679e-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 ... 86290
Total number of batches ... 1356
Average number of points per batch ... 63
Average number of grid points per atom ... 4314
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.3827045531025419 0.00e+00 3.18e-04 2.40e-03 7.60e-03 0.700 0.1
2 -311.3828500211431560 -1.45e-04 2.94e-04 2.20e-03 5.88e-03 0.700 0.1
***Turning on AO-DIIS***
3 -311.3829629171987676 -1.13e-04 2.29e-04 1.68e-03 4.26e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -311.3830432883581238 -8.04e-05 5.68e-04 4.07e-03 3.03e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -311.3832318415465465 -1.89e-04 4.82e-05 2.99e-04 1.07e-04 0.1
6 -311.3832320425374860 -2.01e-07 1.61e-05 9.76e-05 2.62e-05 0.1
7 -311.3832320430571485 -5.20e-10 1.01e-05 4.84e-05 1.89e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.38323207008278 Eh -8473.16851 eV
Components:
Nuclear Repulsion : 359.91740039923781 Eh 9793.85037 eV
Electronic Energy : -671.30063246932059 Eh -18267.01889 eV
One Electron Energy: -1131.73144671026785 Eh -30795.97830 eV
Two Electron Energy: 460.43081424094720 Eh 12528.95942 eV
Virial components:
Potential Energy : -618.91330473015068 Eh -16841.48723 eV
Kinetic Energy : 307.53007266006796 Eh 8368.31871 eV
Virial Ratio : 2.01252937436878
DFT components:
N(Alpha) : 29.999999472721 electrons
N(Beta) : 29.999999472721 electrons
N(Total) : 59.999998945441 electrons
E(X) : -45.331605442480 Eh
E(C) : -1.967793384617 Eh
E(XC) : -47.299398827097 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.1966e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.8396e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0103e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 3.0277e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8862e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.3147e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.5 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018794994
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.402027064347
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 0.6 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000439921 0.000041000 -0.000036692
2 C : -0.000327350 -0.000316074 -0.000066113
3 C : -0.000046269 -0.000313465 -0.000131574
4 C : 0.000131401 0.000011493 0.000139086
5 C : 0.000451865 -0.000000598 0.000142251
6 C : 0.000505336 -0.000163002 -0.000075450
7 C : 0.000020548 0.000411473 0.000055626
8 C : -0.000287930 0.000377531 0.000011296
9 H : -0.000117497 0.000016878 -0.000007351
10 H : -0.000089836 -0.000096423 0.000011903
11 H : -0.000078726 -0.000082676 -0.000045098
12 H : -0.000009550 -0.000128480 -0.000017226
13 H : -0.000016085 -0.000071968 -0.000083848
14 H : 0.000037402 -0.000007356 0.000083159
15 H : 0.000111453 0.000010044 0.000047942
16 H : 0.000124064 -0.000043911 -0.000033016
17 H : 0.000088135 -0.000017121 -0.000013014
18 H : 0.000006913 0.000130931 0.000047566
19 H : 0.000006301 0.000136756 -0.000031819
20 H : -0.000070256 0.000104967 0.000002371
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 ... 0.0012860633
RMS gradient ... 0.0001660301
MAX gradient ... 0.0005053358
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000263387 0.000266120 -0.000126456
2 C : -0.000508796 -0.000498352 -0.000061721
3 C : 0.000528708 -0.000418511 -0.000002939
4 C : 0.000365742 0.000856188 -0.000306348
5 C : -0.000669230 -0.000430191 0.000125370
6 C : 0.000784453 -0.000079056 -0.000247797
7 C : -0.000407142 -0.000196181 0.000801739
8 C : -0.000200754 0.000333518 0.000374174
9 H : -0.000148635 -0.000136555 0.000169325
10 H : -0.000439239 -0.000073720 -0.000293553
11 H : 0.000081940 -0.000182882 0.000135276
12 H : -0.000068876 -0.000023189 -0.000201973
13 H : 0.000314254 -0.000029274 0.000047679
14 H : -0.000208120 0.000210696 0.000025521
15 H : -0.000006196 0.000145921 0.000165878
16 H : 0.000031993 -0.000065346 -0.000042860
17 H : 0.000055450 -0.000151629 -0.000155755
18 H : 0.000215163 0.000673514 -0.000794777
19 H : 0.000685282 -0.000067346 0.000204145
20 H : -0.000142610 -0.000133724 0.000185073
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000462636 -0.0000674679 0.0000025388
Norm of the Cartesian gradient ... 0.0026509907
RMS gradient ... 0.0003422414
MAX gradient ... 0.0008561879
-------
TIMINGS
-------
Total SCF gradient time .... 0.908 sec
Densities .... 0.002 sec ( 0.2%)
One electron gradient .... 0.078 sec ( 8.6%)
RI-J Coulomb gradient .... 0.191 sec ( 21.1%)
XC gradient .... 0.593 sec ( 65.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.402027064 Eh
Current gradient norm .... 0.002650991 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 .... 0.996315250
Lowest eigenvalues of augmented Hessian:
-0.000082838 0.007471315 0.016085466 0.019921320 0.026274231
Length of the computed step .... 0.086083873
The final length of the internal step .... 0.086083873
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0087404931
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0157165663 RMS(Int)= 0.0087453402
done
Storing new coordinates .... done
The predicted energy change is .... -0.000041726
Previously predicted energy change .... -0.000142888
Actually observed energy change .... -0.000181720
Ratio of predicted to observed change .... 1.271762169
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0001817198 0.0000050000 NO
RMS gradient 0.0002833928 0.0001000000 NO
MAX gradient 0.0009477139 0.0003000000 NO
RMS step 0.0087404931 0.0020000000 NO
MAX step 0.0280084789 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0028 Max(Angles) 0.34
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) 1.5069 0.000478 -0.0011 1.5058
2. B(C 2,C 1) 1.5371 0.000893 -0.0028 1.5343
3. B(C 3,C 2) 1.5354 0.000571 -0.0008 1.5346
4. B(C 4,C 3) 1.5069 0.000200 -0.0007 1.5062
5. B(C 5,C 4) 1.3453 0.000948 -0.0011 1.3442
6. B(C 6,C 3) 1.5465 0.000218 -0.0011 1.5453
7. B(C 7,C 0) 1.3488 0.000551 -0.0008 1.3480
8. B(C 7,C 6) 1.5070 0.000711 -0.0016 1.5054
9. B(H 8,C 0) 1.1038 0.000129 -0.0005 1.1034
10. B(H 9,C 1) 1.1156 -0.000086 0.0004 1.1159
11. B(H 10,C 1) 1.1123 -0.000050 0.0002 1.1125
12. B(H 11,C 2) 1.1095 -0.000038 0.0001 1.1096
13. B(H 12,C 2) 1.1126 0.000019 0.0000 1.1126
14. B(H 13,C 3) 1.1173 0.000040 -0.0001 1.1173
15. B(H 14,C 4) 1.1070 0.000197 -0.0005 1.1066
16. B(H 15,C 5) 1.1017 0.000061 -0.0002 1.1016
17. B(H 16,C 5) 1.1010 0.000033 -0.0002 1.1009
18. B(H 17,C 6) 1.1122 -0.000057 0.0003 1.1125
19. B(H 18,C 6) 1.1162 0.000097 -0.0001 1.1161
20. B(H 19,C 7) 1.1034 -0.000042 0.0002 1.1035
21. A(C 7,C 0,H 8) 119.43 0.000078 0.06 119.49
22. A(C 1,C 0,H 8) 117.29 -0.000181 0.03 117.32
23. A(C 1,C 0,C 7) 123.28 0.000103 -0.09 123.19
24. A(H 9,C 1,H 10) 104.46 -0.000232 0.00 104.46
25. A(C 0,C 1,H 9) 109.04 -0.000150 0.08 109.11
26. A(C 0,C 1,H 10) 109.79 0.000291 -0.01 109.78
27. A(C 0,C 1,C 2) 112.73 -0.000230 -0.05 112.68
28. A(C 2,C 1,H 9) 110.47 0.000312 -0.06 110.42
29. A(C 2,C 1,H 10) 110.02 0.000012 0.05 110.07
30. A(C 1,C 2,H 12) 109.57 0.000261 0.01 109.58
31. A(C 3,C 2,H 12) 108.53 -0.000256 0.09 108.63
32. A(H 11,C 2,H 12) 106.38 -0.000129 0.10 106.49
33. A(C 3,C 2,H 11) 110.45 0.000179 -0.24 110.22
34. A(C 1,C 2,C 3) 111.67 0.000126 -0.09 111.58
35. A(C 1,C 2,H 11) 110.08 -0.000192 0.11 110.19
36. A(C 2,C 3,C 4) 115.02 -0.000410 0.05 115.07
37. A(C 4,C 3,C 6) 110.77 0.000302 -0.10 110.67
38. A(C 6,C 3,H 13) 106.09 -0.000369 0.06 106.15
39. A(C 4,C 3,H 13) 107.07 0.000169 -0.08 106.98
40. A(C 2,C 3,H 13) 107.59 0.000093 -0.07 107.52
41. A(C 2,C 3,C 6) 109.83 0.000201 0.13 109.97
42. A(C 5,C 4,H 14) 118.30 -0.000137 0.03 118.33
43. A(C 3,C 4,H 14) 114.42 -0.000339 -0.00 114.41
44. A(C 3,C 4,C 5) 127.27 0.000476 -0.03 127.25
45. A(H 15,C 5,H 16) 116.52 -0.000194 0.11 116.64
46. A(C 4,C 5,H 16) 121.19 0.000270 -0.14 121.06
47. A(C 4,C 5,H 15) 122.28 -0.000076 0.02 122.30
48. A(C 7,C 6,H 17) 110.15 -0.000015 -0.19 109.96
49. A(C 3,C 6,H 17) 110.48 0.000461 -0.22 110.26
50. A(H 17,C 6,H 18) 104.50 -0.000687 0.04 104.54
51. A(C 3,C 6,C 7) 112.27 -0.000222 0.19 112.46
52. A(C 7,C 6,H 18) 110.22 0.000913 -0.16 110.06
53. A(C 3,C 6,H 18) 108.93 -0.000473 0.34 109.27
54. A(C 6,C 7,H 19) 117.49 0.000096 -0.07 117.42
55. A(C 0,C 7,C 6) 123.15 0.000145 0.11 123.26
56. A(C 0,C 7,H 19) 119.36 -0.000240 -0.05 119.32
57. D(H 9,C 1,C 0,H 8) -67.97 0.000271 -1.08 -69.05
58. D(C 2,C 1,C 0,H 8) 168.95 0.000137 -1.02 167.93
59. D(C 2,C 1,C 0,C 7) -11.47 0.000136 -0.75 -12.22
60. D(H 10,C 1,C 0,C 7) -134.50 0.000067 -0.78 -135.28
61. D(H 9,C 1,C 0,C 7) 111.61 0.000270 -0.81 110.80
62. D(C 3,C 2,C 1,H 9) -80.13 -0.000146 0.81 -79.32
63. D(C 3,C 2,C 1,H 10) 165.05 -0.000051 0.82 165.87
64. D(C 3,C 2,C 1,C 0) 42.14 -0.000275 0.83 42.97
65. D(H 11,C 2,C 1,H 9) 42.93 0.000034 0.54 43.47
66. D(H 11,C 2,C 1,C 0) 165.20 -0.000095 0.56 165.76
67. D(H 11,C 2,C 1,H 10) -71.88 0.000129 0.54 -71.34
68. D(C 4,C 3,C 2,H 12) -65.13 -0.000012 0.02 -65.11
69. D(C 4,C 3,C 2,C 1) 173.99 -0.000247 0.00 173.99
70. D(C 6,C 3,C 2,C 1) -60.26 0.000010 0.01 -60.25
71. D(C 4,C 3,C 2,H 11) 51.13 -0.000216 0.09 51.22
72. D(C 6,C 3,C 2,H 12) 60.63 0.000245 0.03 60.66
73. D(C 6,C 3,C 2,H 11) 176.89 0.000041 0.10 176.99
74. D(H 14,C 4,C 3,C 6) 57.48 -0.000086 -0.15 57.33
75. D(H 14,C 4,C 3,C 2) -177.24 0.000116 -0.01 -177.26
76. D(C 5,C 4,C 3,H 13) 123.60 0.000112 -0.16 123.44
77. D(C 5,C 4,C 3,C 6) -121.15 -0.000075 -0.19 -121.35
78. D(C 5,C 4,C 3,C 2) 4.12 0.000127 -0.06 4.06
79. D(H 16,C 5,C 4,H 14) 0.55 0.000006 -0.00 0.55
80. D(H 16,C 5,C 4,C 3) 179.14 -0.000008 0.04 179.18
81. D(H 15,C 5,C 4,H 14) -179.69 -0.000007 -0.01 -179.70
82. D(H 15,C 5,C 4,C 3) -1.10 -0.000020 0.03 -1.07
83. D(H 17,C 6,C 3,C 2) 169.87 0.000168 -1.24 168.63
84. D(C 7,C 6,C 3,H 13) -69.52 -0.000003 -1.00 -70.52
85. D(C 7,C 6,C 3,C 4) 174.63 -0.000148 -0.87 173.75
86. D(H 17,C 6,C 3,C 4) -61.98 0.000014 -1.14 -63.12
87. D(C 7,C 6,C 3,C 2) 46.48 0.000006 -0.97 45.51
88. D(H 17,C 6,C 3,H 13) 53.87 0.000159 -1.27 52.61
89. D(H 19,C 7,C 6,H 17) 39.27 -0.000432 1.41 40.68
90. D(H 19,C 7,C 6,C 3) 162.85 -0.000005 1.13 163.97
91. D(C 0,C 7,C 6,H 18) 104.78 -0.000203 1.60 106.38
92. D(C 0,C 7,C 6,H 17) -140.43 -0.000519 1.44 -138.99
93. D(C 0,C 7,C 6,C 3) -16.85 -0.000092 1.15 -15.70
94. D(H 19,C 7,C 0,H 8) -1.42 -0.000023 -0.00 -1.42
95. D(H 19,C 7,C 0,C 1) 179.02 -0.000021 -0.27 178.75
96. D(C 6,C 7,C 0,H 8) 178.28 0.000067 -0.03 178.25
97. D(C 6,C 7,C 0,C 1) -1.29 0.000069 -0.29 -1.59
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.489 %)
Internal coordinates : 0.000 s ( 0.596 %)
B/P matrices and projection : 0.003 s (59.817 %)
Hessian update/contruction : 0.001 s (12.359 %)
Making the step : 0.001 s (16.060 %)
Converting the step to Cartesian: 0.000 s ( 1.766 %)
Storing new data : 0.000 s ( 0.766 %)
Checking convergence : 0.000 s ( 1.042 %)
Final printing : 0.000 s ( 7.105 %)
Total time : 0.005 s
Time for energy+gradient : 5.118 s
Time for complete geometry iter : 5.707 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.286042 0.353313 -0.184469
C -1.688372 -1.024279 -0.296523
C -0.164837 -0.995097 -0.476050
C 0.493643 0.030275 0.456640
C 1.999814 0.025790 0.448696
C 2.807091 -0.714515 -0.330482
C -0.049286 1.444705 0.152561
C -1.546962 1.465092 0.001984
H -3.383749 0.436800 -0.258381
H -1.962399 -1.616236 0.608895
H -2.161861 -1.572589 -1.140754
H 0.261224 -2.004128 -0.298638
H 0.081654 -0.728647 -1.527774
H 0.172131 -0.208463 1.499695
H 2.463021 0.735950 1.159754
H 2.416346 -1.437612 -1.063888
H 3.902107 -0.626163 -0.259698
H 0.262257 2.156607 0.948673
H 0.434092 1.833240 -0.775432
H -2.049875 2.445959 0.054510
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.319993 0.667664 -0.348596
1 C 6.0000 0 12.011 -3.190560 -1.935606 -0.560348
2 C 6.0000 0 12.011 -0.311496 -1.880461 -0.899603
3 C 6.0000 0 12.011 0.932850 0.057212 0.862924
4 C 6.0000 0 12.011 3.779102 0.048736 0.847913
5 C 6.0000 0 12.011 5.304633 -1.350238 -0.624521
6 C 6.0000 0 12.011 -0.093136 2.730096 0.288299
7 C 6.0000 0 12.011 -2.923334 2.768623 0.003750
8 H 1.0000 0 1.008 -6.394360 0.825432 -0.488269
9 H 1.0000 0 1.008 -3.708396 -3.054243 1.150645
10 H 1.0000 0 1.008 -4.085326 -2.971763 -2.155713
11 H 1.0000 0 1.008 0.493641 -3.787253 -0.564343
12 H 1.0000 0 1.008 0.154304 -1.376943 -2.887075
13 H 1.0000 0 1.008 0.325281 -0.393937 2.834013
14 H 1.0000 0 1.008 4.654436 1.390744 2.191617
15 H 1.0000 0 1.008 4.566233 -2.716693 -2.010456
16 H 1.0000 0 1.008 7.373914 -1.183277 -0.490757
17 H 1.0000 0 1.008 0.495595 4.075397 1.792732
18 H 1.0000 0 1.008 0.820314 3.464322 -1.465355
19 H 1.0000 0 1.008 -3.873703 4.622192 0.103009
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505830000675 0.00000000 0.00000000
C 2 1 0 1.534353330560 112.66941565 0.00000000
C 3 2 1 1.534565956244 111.57178776 42.96897167
C 4 3 2 1.506199353893 115.08074437 173.98718611
C 5 4 3 1.344197273444 127.24684342 4.06034836
C 4 3 2 1.545265447065 109.95276631 299.76081936
C 1 2 3 1.347983244488 123.17579401 347.77683689
H 1 2 3 1.103355975037 117.32970836 167.93572174
H 2 1 3 1.115924078077 109.11396490 123.01555633
H 2 1 3 1.112458130039 109.78225041 236.94158166
H 3 2 1 1.109569933851 110.19863039 165.75743054
H 3 2 1 1.112599873807 109.58107869 282.62253881
H 4 3 2 1.117286834581 107.52689322 54.91223818
H 5 4 3 1.106567057415 114.41170855 182.73742127
H 6 5 4 1.101559732731 122.30476160 358.93353379
H 6 5 4 1.100853054144 121.05806997 179.17673757
H 7 4 3 1.112500784082 110.27476073 168.62960251
H 7 4 3 1.116147695392 109.27350608 282.99602065
H 8 1 2 1.103530350513 119.32788706 178.75089114
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.845606305518 0.00000000 0.00000000
C 2 1 0 2.899507587429 112.66941565 0.00000000
C 3 2 1 2.899909391740 111.57178776 42.96897167
C 4 3 2 2.846304281948 115.08074437 173.98718611
C 5 4 3 2.540164716773 127.24684342 4.06034836
C 4 3 2 2.920128499164 109.95276631 299.76081936
C 1 2 3 2.547319165197 123.17579401 347.77683689
H 1 2 3 2.085040621046 117.32970836 167.93572174
H 2 1 3 2.108790893815 109.11396490 123.01555633
H 2 1 3 2.102241201227 109.78225041 236.94158166
H 3 2 1 2.096783301411 110.19863039 165.75743054
H 3 2 1 2.102509058131 109.58107869 282.62253881
H 4 3 2 2.111366130393 107.52689322 54.91223818
H 5 4 3 2.091108687334 114.41170855 182.73742127
H 6 5 4 2.081646215017 122.30476160 358.93353379
H 6 5 4 2.080310786023 121.05806997 179.17673757
H 7 4 3 2.102321805688 110.27476073 168.62960251
H 7 4 3 2.109213469299 109.27350608 282.99602065
H 8 1 2 2.085370142939 119.32788706 178.75089114
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 172
Number of shells ... 84
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 524
# of shells in Aux-J ... 180
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 3570
Shell pairs after pre-screening ... 3388
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8800
la=0 lb=0: 1124 shell pairs
la=1 lb=0: 1272 shell pairs
la=1 lb=1: 384 shell pairs
la=2 lb=0: 364 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.88
MB left = 4088.12
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.156603279168 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.598e-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 ... 0.002 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 ... 86284
Total number of batches ... 1358
Average number of points per batch ... 63
Average number of grid points per atom ... 4314
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.3830644900781977 0.00e+00 1.91e-04 1.26e-03 4.47e-03 0.700 0.2
2 -311.3831223634728644 -5.79e-05 1.79e-04 1.18e-03 3.46e-03 0.700 0.2
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -311.3831675115386020 -4.51e-05 4.70e-04 3.13e-03 2.51e-03 0.2
*** Restarting incremental Fock matrix formation ***
4 -311.3832748861173627 -1.07e-04 7.57e-05 4.88e-04 1.62e-04 0.1
5 -311.3832751561193959 -2.70e-07 4.24e-05 2.44e-04 1.33e-04 0.1
6 -311.3832752852461567 -1.29e-07 3.18e-05 1.98e-04 1.20e-04 0.1
7 -311.3832753681544432 -8.29e-08 1.92e-05 1.01e-04 5.33e-05 0.1
8 -311.3832754225282429 -5.44e-08 1.35e-05 6.22e-05 2.32e-05 0.1
9 -311.3832754470079749 -2.45e-08 4.51e-06 3.89e-05 8.46e-06 0.1
10 -311.3832754456323642 1.38e-09 3.15e-06 2.59e-05 1.16e-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 : -311.38327544829002 Eh -8473.16969 eV
Components:
Nuclear Repulsion : 360.15660327916811 Eh 9800.35942 eV
Electronic Energy : -671.53987872745813 Eh -18273.52911 eV
One Electron Energy: -1132.20584645605459 Eh -30808.88738 eV
Two Electron Energy: 460.66596772859646 Eh 12535.35827 eV
Virial components:
Potential Energy : -618.93190807536632 Eh -16841.99345 eV
Kinetic Energy : 307.54863262707630 Eh 8368.82376 eV
Virial Ratio : 2.01246841121828
DFT components:
N(Alpha) : 30.000009393784 electrons
N(Beta) : 30.000009393784 electrons
N(Total) : 60.000018787569 electrons
E(X) : -45.335946121873 Eh
E(C) : -1.968174443277 Eh
E(XC) : -47.304120565150 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.3756e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.5865e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.1519e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5122e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1559e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.7078e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018807651
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.402083099403
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.1 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec)
XC gradient ... done ( 1.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000439767 0.000041207 -0.000038980
2 C : -0.000327706 -0.000315904 -0.000064058
3 C : -0.000046976 -0.000313900 -0.000130876
4 C : 0.000131163 0.000010467 0.000139618
5 C : 0.000452751 -0.000000670 0.000141383
6 C : 0.000505763 -0.000162725 -0.000077186
7 C : 0.000020366 0.000411520 0.000059006
8 C : -0.000287971 0.000377853 0.000008723
9 H : -0.000117530 0.000017061 -0.000008294
10 H : -0.000089991 -0.000096304 0.000012507
11 H : -0.000078753 -0.000082779 -0.000044403
12 H : -0.000009396 -0.000128321 -0.000017231
13 H : -0.000016658 -0.000071873 -0.000083618
14 H : 0.000037631 -0.000007906 0.000083366
15 H : 0.000111599 0.000010031 0.000047515
16 H : 0.000124077 -0.000043730 -0.000033523
17 H : 0.000088237 -0.000017013 -0.000013295
18 H : 0.000006627 0.000130571 0.000048924
19 H : 0.000006578 0.000137221 -0.000030800
20 H : -0.000070044 0.000105193 0.000001222
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 ... 0.0012868668
RMS gradient ... 0.0001661338
MAX gradient ... 0.0005057633
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000059732 0.000505118 0.000102639
2 C : 0.000523214 0.000465379 -0.000107287
3 C : -0.000635410 -0.000122341 -0.000001355
4 C : 0.000263945 0.000773743 -0.000346240
5 C : -0.000128958 -0.000671497 -0.000311875
6 C : 0.000018197 0.000315765 0.000157787
7 C : -0.000554328 -0.001034822 0.000407116
8 C : 0.000412013 -0.000410007 0.000118324
9 H : 0.000127397 -0.000214773 0.000129497
10 H : -0.000382227 -0.000142076 -0.000135893
11 H : 0.000008739 -0.000237532 0.000031606
12 H : 0.000101282 0.000071812 0.000084860
13 H : 0.000226855 -0.000000207 0.000023864
14 H : -0.000041586 0.000146599 0.000013790
15 H : -0.000143746 -0.000051812 -0.000014129
16 H : -0.000014473 0.000011985 0.000032893
17 H : -0.000103132 -0.000000602 0.000030306
18 H : 0.000084588 0.000489616 -0.000507753
19 H : 0.000375006 0.000204887 0.000191470
20 H : -0.000197107 -0.000099238 0.000100380
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000821446 -0.0000701481 -0.0000115941
Norm of the Cartesian gradient ... 0.0024087788
RMS gradient ... 0.0003109720
MAX gradient ... 0.0010348217
-------
TIMINGS
-------
Total SCF gradient time .... 1.337 sec
Densities .... 0.001 sec ( 0.1%)
One electron gradient .... 0.072 sec ( 5.4%)
RI-J Coulomb gradient .... 0.218 sec ( 16.3%)
XC gradient .... 1.013 sec ( 75.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.402083099 Eh
Current gradient norm .... 0.002408779 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 .... 0.997694789
Lowest eigenvalues of augmented Hessian:
-0.000037585 0.005059422 0.016019347 0.020097129 0.026256070
Length of the computed step .... 0.068017735
The final length of the internal step .... 0.068017735
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0069061546
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0118818098 RMS(Int)= 0.0069067035
done
Storing new coordinates .... done
The predicted energy change is .... -0.000018879
Previously predicted energy change .... -0.000041726
Actually observed energy change .... -0.000056035
Ratio of predicted to observed change .... 1.342928857
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000560351 0.0000050000 NO
RMS gradient 0.0001743767 0.0001000000 NO
MAX gradient 0.0005723241 0.0003000000 NO
RMS step 0.0069061546 0.0020000000 NO
MAX step 0.0204479955 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0008 Max(Angles) 0.26
Max(Dihed) 1.17 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5058 -0.000198 -0.0003 1.5055
2. B(C 2,C 1) 1.5344 -0.000321 -0.0008 1.5335
3. B(C 3,C 2) 1.5346 -0.000021 -0.0005 1.5341
4. B(C 4,C 3) 1.5062 -0.000370 0.0001 1.5063
5. B(C 5,C 4) 1.3442 -0.000366 -0.0003 1.3439
6. B(C 6,C 3) 1.5453 -0.000468 0.0004 1.5457
7. B(C 7,C 0) 1.3480 -0.000371 -0.0001 1.3479
8. B(C 7,C 6) 1.5054 -0.000240 -0.0003 1.5051
9. B(H 8,C 0) 1.1034 -0.000152 -0.0000 1.1033
10. B(H 9,C 1) 1.1159 0.000059 0.0001 1.1160
11. B(H 10,C 1) 1.1125 0.000090 -0.0001 1.1124
12. B(H 11,C 2) 1.1096 -0.000013 0.0000 1.1096
13. B(H 12,C 2) 1.1126 0.000029 -0.0000 1.1126
14. B(H 13,C 3) 1.1173 -0.000007 -0.0001 1.1172
15. B(H 14,C 4) 1.1066 -0.000103 -0.0001 1.1064
16. B(H 15,C 5) 1.1016 -0.000024 -0.0001 1.1015
17. B(H 16,C 5) 1.1009 -0.000101 0.0000 1.1009
18. B(H 17,C 6) 1.1125 -0.000026 0.0001 1.1126
19. B(H 18,C 6) 1.1161 0.000073 -0.0002 1.1159
20. B(H 19,C 7) 1.1035 0.000006 0.0000 1.1036
21. A(C 7,C 0,H 8) 119.49 0.000190 -0.01 119.48
22. A(C 1,C 0,H 8) 117.33 -0.000204 0.06 117.39
23. A(C 1,C 0,C 7) 123.18 0.000014 -0.05 123.13
24. A(H 9,C 1,H 10) 104.46 -0.000200 0.12 104.58
25. A(C 0,C 1,H 9) 109.11 -0.000167 0.09 109.20
26. A(C 0,C 1,H 10) 109.78 0.000239 -0.07 109.71
27. A(C 0,C 1,C 2) 112.67 -0.000088 -0.06 112.60
28. A(C 2,C 1,H 9) 110.42 0.000240 -0.09 110.32
29. A(C 2,C 1,H 10) 110.07 -0.000031 0.03 110.11
30. A(C 1,C 2,H 12) 109.58 0.000201 -0.05 109.53
31. A(C 3,C 2,H 12) 108.63 -0.000177 0.10 108.73
32. A(H 11,C 2,H 12) 106.49 -0.000031 0.09 106.58
33. A(C 3,C 2,H 11) 110.22 -0.000065 -0.05 110.18
34. A(C 1,C 2,C 3) 111.57 0.000051 -0.12 111.45
35. A(C 1,C 2,H 11) 110.20 0.000017 0.03 110.23
36. A(C 2,C 3,C 4) 115.08 -0.000221 0.07 115.15
37. A(C 4,C 3,C 6) 110.67 0.000203 -0.14 110.53
38. A(C 6,C 3,H 13) 106.15 -0.000184 0.09 106.24
39. A(C 4,C 3,H 13) 106.98 0.000046 -0.02 106.96
40. A(C 2,C 3,H 13) 107.53 0.000078 -0.04 107.49
41. A(C 2,C 3,C 6) 109.95 0.000072 0.04 110.00
42. A(C 5,C 4,H 14) 118.33 -0.000055 0.02 118.35
43. A(C 3,C 4,H 14) 114.41 -0.000285 0.06 114.47
44. A(C 3,C 4,C 5) 127.25 0.000340 -0.09 127.16
45. A(H 15,C 5,H 16) 116.64 0.000039 0.04 116.68
46. A(C 4,C 5,H 16) 121.06 -0.000025 -0.05 121.01
47. A(C 4,C 5,H 15) 122.30 -0.000013 0.01 122.32
48. A(C 7,C 6,H 17) 109.97 -0.000059 -0.07 109.90
49. A(C 3,C 6,H 17) 110.27 0.000320 -0.26 110.02
50. A(H 17,C 6,H 18) 104.53 -0.000572 0.21 104.74
51. A(C 3,C 6,C 7) 112.44 -0.000153 0.14 112.57
52. A(C 7,C 6,H 18) 110.06 0.000510 -0.17 109.89
53. A(C 3,C 6,H 18) 109.27 -0.000068 0.15 109.43
54. A(C 6,C 7,H 19) 117.43 0.000131 -0.07 117.36
55. A(C 0,C 7,C 6) 123.24 0.000164 0.03 123.27
56. A(C 0,C 7,H 19) 119.33 -0.000295 0.04 119.37
57. D(H 9,C 1,C 0,H 8) -69.05 0.000197 -1.01 -70.06
58. D(C 2,C 1,C 0,H 8) 167.94 0.000070 -0.91 167.03
59. D(C 2,C 1,C 0,C 7) -12.22 0.000073 -0.68 -12.90
60. D(H 10,C 1,C 0,C 7) -135.28 -0.000001 -0.63 -135.92
61. D(H 9,C 1,C 0,C 7) 110.79 0.000200 -0.78 110.01
62. D(C 3,C 2,C 1,H 9) -79.32 -0.000064 0.78 -78.54
63. D(C 3,C 2,C 1,H 10) 165.87 0.000059 0.67 166.54
64. D(C 3,C 2,C 1,C 0) 42.97 -0.000166 0.78 43.75
65. D(H 11,C 2,C 1,H 9) 43.47 -0.000100 0.66 44.13
66. D(H 11,C 2,C 1,C 0) 165.76 -0.000202 0.66 166.41
67. D(H 11,C 2,C 1,H 10) -71.35 0.000023 0.55 -70.80
68. D(C 4,C 3,C 2,H 12) -65.11 0.000011 -0.09 -65.20
69. D(C 4,C 3,C 2,C 1) 173.99 -0.000155 -0.02 173.96
70. D(C 6,C 3,C 2,C 1) -60.24 0.000007 -0.12 -60.36
71. D(C 4,C 3,C 2,H 11) 51.21 -0.000165 0.06 51.27
72. D(C 6,C 3,C 2,H 12) 60.66 0.000173 -0.19 60.47
73. D(C 6,C 3,C 2,H 11) 176.99 -0.000003 -0.04 176.95
74. D(H 14,C 4,C 3,C 6) 57.34 -0.000014 -0.22 57.11
75. D(H 14,C 4,C 3,C 2) -177.26 0.000079 -0.22 -177.48
76. D(C 5,C 4,C 3,H 13) 123.44 0.000078 -0.29 123.15
77. D(C 5,C 4,C 3,C 6) -121.34 -0.000010 -0.27 -121.61
78. D(C 5,C 4,C 3,C 2) 4.06 0.000083 -0.27 3.79
79. D(H 16,C 5,C 4,H 14) 0.55 0.000020 -0.04 0.51
80. D(H 16,C 5,C 4,C 3) 179.18 0.000013 0.01 179.19
81. D(H 15,C 5,C 4,H 14) -179.70 -0.000007 -0.00 -179.70
82. D(H 15,C 5,C 4,C 3) -1.07 -0.000014 0.05 -1.02
83. D(H 17,C 6,C 3,C 2) 168.63 0.000055 -0.82 167.81
84. D(C 7,C 6,C 3,H 13) -70.51 -0.000022 -0.66 -71.17
85. D(C 7,C 6,C 3,C 4) 173.75 -0.000075 -0.61 173.14
86. D(H 17,C 6,C 3,C 4) -63.13 -0.000026 -0.79 -63.92
87. D(C 7,C 6,C 3,C 2) 45.51 0.000005 -0.64 44.87
88. D(H 17,C 6,C 3,H 13) 52.61 0.000028 -0.84 51.77
89. D(H 19,C 7,C 6,H 17) 40.69 -0.000289 1.17 41.86
90. D(H 19,C 7,C 6,C 3) 163.98 -0.000027 0.89 164.87
91. D(C 0,C 7,C 6,H 18) 106.38 0.000081 0.98 107.36
92. D(C 0,C 7,C 6,H 17) -138.98 -0.000354 1.10 -137.88
93. D(C 0,C 7,C 6,C 3) -15.69 -0.000092 0.81 -14.87
94. D(H 19,C 7,C 0,H 8) -1.41 -0.000034 0.01 -1.40
95. D(H 19,C 7,C 0,C 1) 178.75 -0.000036 -0.22 178.53
96. D(C 6,C 7,C 0,H 8) 178.25 0.000033 0.08 178.34
97. D(C 6,C 7,C 0,C 1) -1.59 0.000031 -0.15 -1.73
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.791 %)
Internal coordinates : 0.000 s ( 1.660 %)
B/P matrices and projection : 0.001 s (33.478 %)
Hessian update/contruction : 0.000 s (12.490 %)
Making the step : 0.001 s (30.672 %)
Converting the step to Cartesian: 0.000 s ( 3.241 %)
Storing new data : 0.000 s ( 1.186 %)
Checking convergence : 0.000 s ( 1.383 %)
Final printing : 0.000 s (15.059 %)
Total time : 0.003 s
Time for energy+gradient : 5.828 s
Time for complete geometry iter : 6.456 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.285199 0.353642 -0.189982
C -1.687751 -1.024609 -0.290707
C -0.165856 -0.994993 -0.476936
C 0.493730 0.027481 0.457361
C 1.999985 0.026316 0.446680
C 2.805706 -0.713751 -0.333875
C -0.049576 1.443395 0.158909
C -1.545581 1.465160 -0.004637
H -3.381897 0.439078 -0.275227
H -1.955271 -1.608275 0.622085
H -2.164821 -1.580133 -1.128110
H 0.261708 -2.004041 -0.302998
H 0.074976 -0.725027 -1.529032
H 0.175138 -0.216069 1.500138
H 2.463961 0.737250 1.156249
H 2.413885 -1.437592 -1.065890
H 3.900756 -0.623489 -0.265567
H 0.253350 2.145853 0.966812
H 0.438869 1.841951 -0.761899
H -2.046113 2.447854 0.035945
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.318400 0.668286 -0.359014
1 C 6.0000 0 12.011 -3.189386 -1.936230 -0.549356
2 C 6.0000 0 12.011 -0.313423 -1.880264 -0.901279
3 C 6.0000 0 12.011 0.933015 0.051931 0.864287
4 C 6.0000 0 12.011 3.779423 0.049730 0.844102
5 C 6.0000 0 12.011 5.302015 -1.348794 -0.630933
6 C 6.0000 0 12.011 -0.093685 2.727622 0.300294
7 C 6.0000 0 12.011 -2.920724 2.768751 -0.008762
8 H 1.0000 0 1.008 -6.390860 0.829738 -0.520104
9 H 1.0000 0 1.008 -3.694926 -3.039200 1.175571
10 H 1.0000 0 1.008 -4.090918 -2.986019 -2.131819
11 H 1.0000 0 1.008 0.494556 -3.787089 -0.572583
12 H 1.0000 0 1.008 0.141684 -1.370103 -2.889452
13 H 1.0000 0 1.008 0.330962 -0.408311 2.834850
14 H 1.0000 0 1.008 4.656212 1.393201 2.184994
15 H 1.0000 0 1.008 4.561582 -2.716654 -2.014240
16 H 1.0000 0 1.008 7.371360 -1.178223 -0.501849
17 H 1.0000 0 1.008 0.478761 4.055074 1.827010
18 H 1.0000 0 1.008 0.829342 3.480783 -1.439780
19 H 1.0000 0 1.008 -3.866593 4.625773 0.067926
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505544879498 0.00000000 0.00000000
C 2 1 0 1.533532353467 112.59814658 0.00000000
C 3 2 1 1.534085330913 111.44474298 43.74694289
C 4 3 2 1.506292898535 115.15757172 173.96502356
C 5 4 3 1.343931454736 127.16082349 3.79090521
C 4 3 2 1.545661739413 109.98828577 299.64651752
C 1 2 3 1.347909713397 123.11719981 347.09628587
H 1 2 3 1.103319191342 117.39808925 167.02881482
H 2 1 3 1.115985096562 109.20427732 122.91250288
H 2 1 3 1.112406390283 109.71507056 236.99085121
H 3 2 1 1.109614365257 110.23088191 166.41307382
H 3 2 1 1.112558553816 109.53297728 283.38689347
H 4 3 2 1.117229293854 107.49000087 54.90176675
H 5 4 3 1.106431134613 114.47461067 182.51486016
H 6 5 4 1.101505080348 122.31571091 358.97950407
H 6 5 4 1.100885203362 121.00813886 179.18684496
H 7 4 3 1.112617504787 110.02608376 167.81024259
H 7 4 3 1.115935124678 109.42932048 282.38018359
H 8 1 2 1.103569631781 119.37240335 178.53169647
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.845067504578 0.00000000 0.00000000
C 2 1 0 2.897956165560 112.59814658 0.00000000
C 3 2 1 2.899001141491 111.44474298 43.74694289
C 4 3 2 2.846481055702 115.15757172 173.96502356
C 5 4 3 2.539662392214 127.16082349 3.79090521
C 4 3 2 2.920877383171 109.98828577 299.64651752
C 1 2 3 2.547180211572 123.11719981 347.09628587
H 1 2 3 2.084971109935 117.39808925 167.02881482
H 2 1 3 2.108906202040 109.20427732 122.91250288
H 2 1 3 2.102143427259 109.71507056 236.99085121
H 3 2 1 2.096867264601 110.23088191 166.41307382
H 3 2 1 2.102430974664 109.53297728 283.38689347
H 4 3 2 2.111257394178 107.49000087 54.90176675
H 5 4 3 2.090851830462 114.47461067 182.51486016
H 6 5 4 2.081542936981 122.31571091 358.97950407
H 6 5 4 2.080371539240 121.00813886 179.18684496
H 7 4 3 2.102542375854 110.02608376 167.81024259
H 7 4 3 2.108811768865 109.42932048 282.38018359
H 8 1 2 2.085444373779 119.37240335 178.53169647
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 172
Number of shells ... 84
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 524
# of shells in Aux-J ... 180
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 3570
Shell pairs after pre-screening ... 3389
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8801
la=0 lb=0: 1124 shell pairs
la=1 lb=0: 1272 shell pairs
la=1 lb=1: 385 shell pairs
la=2 lb=0: 364 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.88
MB left = 4088.12
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.227426587281 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.577e-04
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.003 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 86297
Total number of batches ... 1357
Average number of points per batch ... 63
Average number of grid points per atom ... 4315
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -311.3831730610137356 0.00e+00 4.72e-04 3.15e-03 5.26e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -311.3832848400101057 -1.12e-04 2.38e-04 1.36e-03 5.32e-04 0.1
3 -311.3832956163735162 -1.08e-05 2.94e-05 2.31e-04 5.70e-05 0.1
4 -311.3832954972124298 1.19e-07 1.84e-05 1.78e-04 1.56e-04 0.1
5 -311.3832956693198639 -1.72e-07 1.27e-05 9.55e-05 3.26e-05 0.1
6 -311.3832956504312506 1.89e-08 7.67e-06 7.05e-05 2.44e-05 0.1
7 -311.3832956817756212 -3.13e-08 2.58e-06 2.09e-05 4.62e-06 0.1
8 -311.3832956840727775 -2.30e-09 1.38e-06 1.63e-05 1.06e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.38329568329664 Eh -8473.17024 eV
Components:
Nuclear Repulsion : 360.22742658728055 Eh 9802.28662 eV
Electronic Energy : -671.61072227057718 Eh -18275.45686 eV
One Electron Energy: -1132.34728617224323 Eh -30812.73615 eV
Two Electron Energy: 460.73656390166605 Eh 12537.27929 eV
Virial components:
Potential Energy : -618.93602342450220 Eh -16842.10543 eV
Kinetic Energy : 307.55272774120556 Eh 8368.93519 eV
Virial Ratio : 2.01245499583185
DFT components:
N(Alpha) : 30.000016311845 electrons
N(Beta) : 30.000016311845 electrons
N(Total) : 60.000032623691 electrons
E(X) : -45.336886156334 Eh
E(C) : -1.968264489095 Eh
E(XC) : -47.305150645429 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.2972e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.6295e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.3825e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2005e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0589e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7478e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 10.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018812724
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.402108406936
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000439607 0.000041307 -0.000040683
2 C : -0.000327655 -0.000315855 -0.000062394
3 C : -0.000047489 -0.000314035 -0.000130882
4 C : 0.000131013 0.000009602 0.000140017
5 C : 0.000453300 -0.000000297 0.000140866
6 C : 0.000505982 -0.000162542 -0.000078113
7 C : 0.000020322 0.000411384 0.000061336
8 C : -0.000288024 0.000378154 0.000006841
9 H : -0.000117533 0.000017214 -0.000009010
10 H : -0.000090054 -0.000096249 0.000013025
11 H : -0.000078774 -0.000082857 -0.000043794
12 H : -0.000009335 -0.000128254 -0.000017555
13 H : -0.000017222 -0.000071669 -0.000083548
14 H : 0.000037781 -0.000008461 0.000083601
15 H : 0.000111639 0.000010122 0.000047182
16 H : 0.000124041 -0.000043632 -0.000033735
17 H : 0.000088263 -0.000016941 -0.000013494
18 H : 0.000006482 0.000130223 0.000049926
19 H : 0.000006724 0.000137429 -0.000029975
20 H : -0.000069853 0.000105355 0.000000391
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 ... 0.0012872553
RMS gradient ... 0.0001661839
MAX gradient ... 0.0005059820
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000165925 0.000258360 0.000142328
2 C : 0.000770983 0.000690940 -0.000037560
3 C : -0.000841287 0.000039540 -0.000075578
4 C : 0.000087765 0.000284292 -0.000124691
5 C : 0.000162897 -0.000416938 -0.000301122
6 C : -0.000326725 0.000311549 0.000230795
7 C : -0.000351346 -0.000870113 -0.000046370
8 C : 0.000476259 -0.000354413 -0.000026689
9 H : 0.000146362 -0.000167389 0.000065055
10 H : -0.000219658 -0.000112325 -0.000027562
11 H : -0.000028410 -0.000119893 -0.000047465
12 H : 0.000145857 0.000087094 0.000203007
13 H : 0.000077231 0.000023094 0.000008365
14 H : 0.000055297 0.000043220 0.000004101
15 H : -0.000116276 -0.000107674 -0.000066360
16 H : -0.000025769 0.000029862 0.000043719
17 H : -0.000105383 0.000068671 0.000096930
18 H : 0.000017486 0.000177581 -0.000161857
19 H : 0.000058720 0.000198445 0.000085999
20 H : -0.000149928 -0.000063904 0.000034957
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000984485 -0.0000780485 -0.0000207557
Norm of the Cartesian gradient ... 0.0020492435
RMS gradient ... 0.0002645562
MAX gradient ... 0.0008701134
-------
TIMINGS
-------
Total SCF gradient time .... 0.497 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.017 sec ( 3.4%)
RI-J Coulomb gradient .... 0.106 sec ( 21.3%)
XC gradient .... 0.342 sec ( 68.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.402108407 Eh
Current gradient norm .... 0.002049243 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 .... 0.999065926
Lowest eigenvalues of augmented Hessian:
-0.000015165 0.003922524 0.015784748 0.019456218 0.026284349
Length of the computed step .... 0.043252396
The final length of the internal step .... 0.043252396
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0043916154
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0072853868 RMS(Int)= 0.0043912568
done
Storing new coordinates .... done
The predicted energy change is .... -0.000007596
Previously predicted energy change .... -0.000018879
Actually observed energy change .... -0.000025308
Ratio of predicted to observed change .... 1.340484837
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000253075 0.0000050000 NO
RMS gradient 0.0001655282 0.0001000000 NO
MAX gradient 0.0007138756 0.0003000000 NO
RMS step 0.0043916154 0.0020000000 NO
MAX step 0.0122118584 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0009 Max(Angles) 0.17
Max(Dihed) 0.70 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) 1.5055 -0.000423 0.0003 1.5059
2. B(C 2,C 1) 1.5335 -0.000693 0.0005 1.5341
3. B(C 3,C 2) 1.5341 -0.000260 0.0000 1.5341
4. B(C 4,C 3) 1.5063 -0.000411 0.0004 1.5067
5. B(C 5,C 4) 1.3439 -0.000714 0.0003 1.3442
6. B(C 6,C 3) 1.5457 -0.000456 0.0009 1.5465
7. B(C 7,C 0) 1.3479 -0.000489 0.0003 1.3482
8. B(C 7,C 6) 1.5051 -0.000472 0.0005 1.5056
9. B(H 8,C 0) 1.1033 -0.000163 0.0001 1.1035
10. B(H 9,C 1) 1.1160 0.000088 -0.0001 1.1159
11. B(H 10,C 1) 1.1124 0.000108 -0.0002 1.1122
12. B(H 11,C 2) 1.1096 0.000008 -0.0000 1.1096
13. B(H 12,C 2) 1.1126 0.000015 -0.0000 1.1125
14. B(H 13,C 3) 1.1172 -0.000021 -0.0000 1.1172
15. B(H 14,C 4) 1.1064 -0.000161 0.0001 1.1065
16. B(H 15,C 5) 1.1015 -0.000039 0.0000 1.1015
17. B(H 16,C 5) 1.1009 -0.000093 0.0001 1.1010
18. B(H 17,C 6) 1.1126 0.000000 0.0000 1.1126
19. B(H 18,C 6) 1.1159 0.000024 -0.0002 1.1158
20. B(H 19,C 7) 1.1036 0.000012 -0.0000 1.1036
21. A(C 7,C 0,H 8) 119.48 0.000165 -0.04 119.44
22. A(C 1,C 0,H 8) 117.40 -0.000145 0.06 117.46
23. A(C 1,C 0,C 7) 123.12 -0.000020 -0.02 123.10
24. A(H 9,C 1,H 10) 104.58 -0.000090 0.11 104.69
25. A(C 0,C 1,H 9) 109.20 -0.000115 0.06 109.27
26. A(C 0,C 1,H 10) 109.72 0.000072 -0.04 109.67
27. A(C 0,C 1,C 2) 112.60 0.000053 -0.07 112.53
28. A(C 2,C 1,H 9) 110.32 0.000110 -0.08 110.25
29. A(C 2,C 1,H 10) 110.11 -0.000041 0.03 110.14
30. A(C 1,C 2,H 12) 109.53 0.000083 -0.05 109.48
31. A(C 3,C 2,H 12) 108.73 -0.000068 0.06 108.79
32. A(H 11,C 2,H 12) 106.59 0.000040 0.04 106.62
33. A(C 3,C 2,H 11) 110.18 -0.000158 0.06 110.24
34. A(C 1,C 2,C 3) 111.44 -0.000010 -0.08 111.37
35. A(C 1,C 2,H 11) 110.23 0.000114 -0.02 110.21
36. A(C 2,C 3,C 4) 115.16 -0.000029 0.04 115.20
37. A(C 4,C 3,C 6) 110.54 0.000067 -0.09 110.45
38. A(C 6,C 3,H 13) 106.24 0.000003 0.04 106.29
39. A(C 4,C 3,H 13) 106.95 -0.000048 0.01 106.97
40. A(C 2,C 3,H 13) 107.49 0.000051 -0.03 107.46
41. A(C 2,C 3,C 6) 109.99 -0.000042 0.02 110.01
42. A(C 5,C 4,H 14) 118.35 0.000011 0.01 118.36
43. A(C 3,C 4,H 14) 114.47 -0.000101 0.05 114.53
44. A(C 3,C 4,C 5) 127.16 0.000090 -0.06 127.10
45. A(H 15,C 5,H 16) 116.68 0.000117 -0.01 116.67
46. A(C 4,C 5,H 16) 121.01 -0.000146 0.01 121.02
47. A(C 4,C 5,H 15) 122.32 0.000029 -0.00 122.32
48. A(C 7,C 6,H 17) 109.90 -0.000048 -0.01 109.89
49. A(C 3,C 6,H 17) 110.03 0.000083 -0.15 109.88
50. A(H 17,C 6,H 18) 104.74 -0.000234 0.17 104.91
51. A(C 3,C 6,C 7) 112.56 -0.000028 0.07 112.63
52. A(C 7,C 6,H 18) 109.89 0.000088 -0.09 109.80
53. A(C 3,C 6,H 18) 109.43 0.000127 0.01 109.44
54. A(C 6,C 7,H 19) 117.37 0.000147 -0.07 117.30
55. A(C 0,C 7,C 6) 123.26 0.000032 0.02 123.27
56. A(C 0,C 7,H 19) 119.37 -0.000178 0.05 119.42
57. D(H 9,C 1,C 0,H 8) -70.06 0.000109 -0.69 -70.75
58. D(C 2,C 1,C 0,H 8) 167.03 0.000015 -0.59 166.44
59. D(C 2,C 1,C 0,C 7) -12.90 0.000024 -0.48 -13.38
60. D(H 10,C 1,C 0,C 7) -135.91 -0.000013 -0.44 -136.35
61. D(H 9,C 1,C 0,C 7) 110.01 0.000118 -0.58 109.43
62. D(C 3,C 2,C 1,H 9) -78.54 0.000000 0.54 -78.00
63. D(C 3,C 2,C 1,H 10) 166.53 0.000069 0.43 166.97
64. D(C 3,C 2,C 1,C 0) 43.75 -0.000032 0.51 44.26
65. D(H 11,C 2,C 1,H 9) 44.13 -0.000129 0.54 44.67
66. D(H 11,C 2,C 1,C 0) 166.41 -0.000160 0.52 166.93
67. D(H 11,C 2,C 1,H 10) -70.80 -0.000060 0.44 -70.36
68. D(C 4,C 3,C 2,H 12) -65.20 0.000016 -0.11 -65.31
69. D(C 4,C 3,C 2,C 1) 173.97 -0.000036 -0.03 173.94
70. D(C 6,C 3,C 2,C 1) -60.35 -0.000004 -0.10 -60.45
71. D(C 4,C 3,C 2,H 11) 51.27 -0.000064 0.01 51.28
72. D(C 6,C 3,C 2,H 12) 60.48 0.000049 -0.18 60.30
73. D(C 6,C 3,C 2,H 11) 176.95 -0.000031 -0.06 176.89
74. D(H 14,C 4,C 3,C 6) 57.12 0.000043 -0.22 56.90
75. D(H 14,C 4,C 3,C 2) -177.49 0.000019 -0.24 -177.72
76. D(C 5,C 4,C 3,H 13) 123.15 0.000029 -0.26 122.89
77. D(C 5,C 4,C 3,C 6) -121.61 0.000040 -0.25 -121.85
78. D(C 5,C 4,C 3,C 2) 3.79 0.000017 -0.26 3.53
79. D(H 16,C 5,C 4,H 14) 0.51 0.000012 -0.03 0.48
80. D(H 16,C 5,C 4,C 3) 179.19 0.000014 -0.01 179.18
81. D(H 15,C 5,C 4,H 14) -179.70 -0.000006 0.01 -179.69
82. D(H 15,C 5,C 4,C 3) -1.02 -0.000005 0.03 -0.99
83. D(H 17,C 6,C 3,C 2) 167.81 0.000012 -0.43 167.38
84. D(C 7,C 6,C 3,H 13) -71.17 -0.000007 -0.37 -71.54
85. D(C 7,C 6,C 3,C 4) 173.14 0.000014 -0.36 172.78
86. D(H 17,C 6,C 3,C 4) -63.92 -0.000007 -0.43 -64.35
87. D(C 7,C 6,C 3,C 2) 44.87 0.000033 -0.36 44.51
88. D(H 17,C 6,C 3,H 13) 51.77 -0.000028 -0.44 51.33
89. D(H 19,C 7,C 6,H 17) 41.86 -0.000103 0.70 42.56
90. D(H 19,C 7,C 6,C 3) 164.87 -0.000050 0.55 165.42
91. D(C 0,C 7,C 6,H 18) 107.36 0.000135 0.44 107.80
92. D(C 0,C 7,C 6,H 17) -137.88 -0.000124 0.59 -137.29
93. D(C 0,C 7,C 6,C 3) -14.87 -0.000071 0.45 -14.43
94. D(H 19,C 7,C 0,H 8) -1.40 -0.000015 -0.01 -1.41
95. D(H 19,C 7,C 0,C 1) 178.53 -0.000025 -0.12 178.41
96. D(C 6,C 7,C 0,H 8) 178.34 0.000007 0.10 178.44
97. D(C 6,C 7,C 0,C 1) -1.73 -0.000002 -0.01 -1.74
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.321 %)
Internal coordinates : 0.000 s ( 0.362 %)
B/P matrices and projection : 0.001 s (11.812 %)
Hessian update/contruction : 0.000 s ( 3.897 %)
Making the step : 0.001 s (10.145 %)
Converting the step to Cartesian: 0.000 s ( 0.944 %)
Storing new data : 0.000 s ( 0.362 %)
Checking convergence : 0.000 s ( 0.382 %)
Final printing : 0.004 s (71.756 %)
Total time : 0.005 s
Time for energy+gradient : 4.063 s
Time for complete geometry iter : 4.668 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 8 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.285403 0.353773 -0.193549
C -1.687904 -1.025325 -0.287196
C -0.166061 -0.994754 -0.477884
C 0.493992 0.025925 0.458064
C 2.000679 0.027068 0.445632
C 2.805672 -0.714001 -0.335238
C -0.050007 1.443244 0.163223
C -1.545644 1.465468 -0.007908
H -3.381529 0.440755 -0.286151
H -1.950563 -1.603520 0.630340
H -2.167050 -1.585233 -1.120242
H 0.262016 -2.004270 -0.308025
H 0.070607 -0.721545 -1.530047
H 0.176781 -0.220825 1.500483
H 2.465318 0.739556 1.153349
H 2.412999 -1.439218 -1.065457
H 3.900895 -0.622763 -0.269411
H 0.248287 2.140049 0.977728
H 0.441352 1.846307 -0.753875
H -2.044438 2.449309 0.025481
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.318786 0.668533 -0.365755
1 C 6.0000 0 12.011 -3.189677 -1.937583 -0.542721
2 C 6.0000 0 12.011 -0.313810 -1.879813 -0.903069
3 C 6.0000 0 12.011 0.933509 0.048992 0.865615
4 C 6.0000 0 12.011 3.780735 0.051151 0.842122
5 C 6.0000 0 12.011 5.301951 -1.349266 -0.633508
6 C 6.0000 0 12.011 -0.094499 2.727336 0.308447
7 C 6.0000 0 12.011 -2.920845 2.769333 -0.014943
8 H 1.0000 0 1.008 -6.390164 0.832906 -0.540748
9 H 1.0000 0 1.008 -3.686030 -3.030214 1.191170
10 H 1.0000 0 1.008 -4.095131 -2.995656 -2.116950
11 H 1.0000 0 1.008 0.495138 -3.787522 -0.582082
12 H 1.0000 0 1.008 0.133429 -1.363522 -2.891369
13 H 1.0000 0 1.008 0.334067 -0.417300 2.835502
14 H 1.0000 0 1.008 4.658777 1.397558 2.179514
15 H 1.0000 0 1.008 4.559908 -2.719728 -2.013421
16 H 1.0000 0 1.008 7.371624 -1.176851 -0.509112
17 H 1.0000 0 1.008 0.469195 4.044107 1.847639
18 H 1.0000 0 1.008 0.834034 3.489015 -1.424617
19 H 1.0000 0 1.008 -3.863428 4.628523 0.048152
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.505883059599 0.00000000 0.00000000
C 2 1 0 1.534047902843 112.52579815 0.00000000
C 3 2 1 1.534096996575 111.36164272 44.26093050
C 4 3 2 1.506739108802 115.19567014 173.93864644
C 5 4 3 1.344229443502 127.09979051 3.52999422
C 4 3 2 1.546498483204 110.00436805 299.55140222
C 1 2 3 1.348173849087 123.09406987 346.61573844
H 1 2 3 1.103463967110 117.45867882 166.43879644
H 2 1 3 1.115872307705 109.26885495 122.80950857
H 2 1 3 1.112224361422 109.67446038 237.03419121
H 3 2 1 1.109605854469 110.21621306 166.93548429
H 3 2 1 1.112520513685 109.48094716 283.91655131
H 4 3 2 1.117204875777 107.46637041 54.85466449
H 5 4 3 1.106522658650 114.52600295 182.27648636
H 6 5 4 1.101522361316 122.31502448 359.00905946
H 6 5 4 1.100987153577 121.01740153 179.18042353
H 7 4 3 1.112625272586 109.88204299 167.38111656
H 7 4 3 1.115778405779 109.44253314 282.08506056
H 8 1 2 1.103563685317 119.42557028 178.41317748
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.845706572353 0.00000000 0.00000000
C 2 1 0 2.898930412690 112.52579815 0.00000000
C 3 2 1 2.899023186398 111.36164272 44.26093050
C 4 3 2 2.847324270904 115.19567014 173.93864644
C 5 4 3 2.540225509371 127.09979051 3.52999422
C 4 3 2 2.922458599781 110.00436805 299.55140222
C 1 2 3 2.547679355688 123.09406987 346.61573844
H 1 2 3 2.085244696487 117.45867882 166.43879644
H 2 1 3 2.108693061989 109.26885495 122.80950857
H 2 1 3 2.101799442562 109.67446038 237.03419121
H 3 2 1 2.096851181541 110.21621306 166.93548429
H 3 2 1 2.102359089234 109.48094716 283.91655131
H 4 3 2 2.111211250700 107.46637041 54.85466449
H 5 4 3 2.091024785827 114.52600295 182.27648636
H 6 5 4 2.081575593278 122.31502448 359.00905946
H 6 5 4 2.080564197225 121.01740153 179.18042353
H 7 4 3 2.102557054866 109.88204299 167.38111656
H 7 4 3 2.108515613065 109.44253314 282.08506056
H 8 1 2 2.085433136590 119.42557028 178.41317748
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 172
Number of shells ... 84
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 524
# of shells in Aux-J ... 180
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 3570
Shell pairs after pre-screening ... 3388
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8801
la=0 lb=0: 1124 shell pairs
la=1 lb=0: 1271 shell pairs
la=1 lb=1: 385 shell pairs
la=2 lb=0: 364 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.88
MB left = 4088.12
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.174493656859 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.593e-04
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.003 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 86298
Total number of batches ... 1359
Average number of points per batch ... 63
Average number of grid points per atom ... 4315
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -311.3832595948499034 0.00e+00 2.96e-04 1.88e-03 3.15e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -311.3833029826849383 -4.34e-05 1.51e-04 8.14e-04 3.19e-04 0.1
3 -311.3833071726986077 -4.19e-06 2.82e-05 1.88e-04 2.68e-05 0.1
4 -311.3833070905891987 8.21e-08 1.74e-05 1.54e-04 6.39e-05 0.1
5 -311.3833072252381839 -1.35e-07 9.24e-06 1.16e-04 2.47e-05 0.1
6 -311.3833072073985591 1.78e-08 6.54e-06 8.05e-05 5.04e-05 0.1
7 -311.3833072299971150 -2.26e-08 1.61e-06 1.04e-05 1.69e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.38330723156713 Eh -8473.17056 eV
Components:
Nuclear Repulsion : 360.17449365685917 Eh 9800.84624 eV
Electronic Energy : -671.55780088842630 Eh -18274.01680 eV
One Electron Energy: -1132.24311309065752 Eh -30809.90145 eV
Two Electron Energy: 460.68531220223127 Eh 12535.88466 eV
Virial components:
Potential Energy : -618.93090705599161 Eh -16841.96621 eV
Kinetic Energy : 307.54759982442442 Eh 8368.79565 eV
Virial Ratio : 2.01247191462178
DFT components:
N(Alpha) : 30.000020272882 electrons
N(Beta) : 30.000020272882 electrons
N(Total) : 60.000040545765 electrons
E(X) : -45.335682577384 Eh
E(C) : -1.968162844162 Eh
E(XC) : -47.303845421546 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.2599e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.0366e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6063e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.0214e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.6875e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.3574e-06 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: 11.0 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018810788
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.402118019686
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000439521 0.000041318 -0.000041757
2 C : -0.000327425 -0.000315928 -0.000061413
3 C : -0.000047758 -0.000314041 -0.000131106
4 C : 0.000131008 0.000009176 0.000140275
5 C : 0.000453477 0.000000088 0.000140510
6 C : 0.000505926 -0.000162458 -0.000078500
7 C : 0.000020405 0.000411326 0.000062729
8 C : -0.000288047 0.000378299 0.000005841
9 H : -0.000117497 0.000017314 -0.000009461
10 H : -0.000090064 -0.000096238 0.000013347
11 H : -0.000078755 -0.000082906 -0.000043396
12 H : -0.000009333 -0.000128237 -0.000017893
13 H : -0.000017576 -0.000071490 -0.000083564
14 H : 0.000037879 -0.000008801 0.000083785
15 H : 0.000111615 0.000010217 0.000046946
16 H : 0.000123965 -0.000043593 -0.000033775
17 H : 0.000088218 -0.000016914 -0.000013609
18 H : 0.000006405 0.000129983 0.000050516
19 H : 0.000006808 0.000137474 -0.000029409
20 H : -0.000069727 0.000105413 -0.000000067
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 ... 0.0012873165
RMS gradient ... 0.0001661918
MAX gradient ... 0.0005059257
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000065082 0.000000767 0.000074585
2 C : 0.000472918 0.000401339 0.000047805
3 C : -0.000478600 0.000017767 -0.000142339
4 C : -0.000027737 -0.000046242 0.000074678
5 C : 0.000177729 -0.000064119 -0.000079513
6 C : -0.000251021 0.000084965 0.000068027
7 C : -0.000047272 -0.000352915 -0.000226523
8 C : 0.000248249 -0.000031188 -0.000051042
9 H : 0.000061599 -0.000086935 0.000013075
10 H : -0.000077622 -0.000055924 -0.000002243
11 H : -0.000037893 -0.000000915 -0.000051047
12 H : 0.000109598 0.000059707 0.000164568
13 H : -0.000012375 0.000026665 0.000005355
14 H : 0.000060371 -0.000010533 -0.000002907
15 H : -0.000039841 -0.000064959 -0.000035182
16 H : -0.000015811 0.000018259 0.000024831
17 H : -0.000043751 0.000068925 0.000079328
18 H : -0.000007452 -0.000025409 0.000041365
19 H : -0.000082358 0.000090861 0.000004323
20 H : -0.000073814 -0.000030114 -0.000007143
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001050478 -0.0000870051 -0.0000238779
Norm of the Cartesian gradient ... 0.0010640616
RMS gradient ... 0.0001373698
MAX gradient ... 0.0004785997
-------
TIMINGS
-------
Total SCF gradient time .... 0.502 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.017 sec ( 3.4%)
RI-J Coulomb gradient .... 0.113 sec ( 22.6%)
XC gradient .... 0.340 sec ( 67.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.402118020 Eh
Current gradient norm .... 0.001064062 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 .... 0.999886519
Lowest eigenvalues of augmented Hessian:
-0.000003538 0.003707533 0.015335590 0.018615328 0.026272378
Length of the computed step .... 0.015066555
The final length of the internal step .... 0.015066555
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0015297769
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0024163756 RMS(Int)= 0.0015295818
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001769
Previously predicted energy change .... -0.000007596
Actually observed energy change .... -0.000009613
Ratio of predicted to observed change .... 1.265427892
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000096127 0.0000050000 NO
RMS gradient 0.0000903940 0.0001000000 YES
MAX gradient 0.0004210279 0.0003000000 NO
RMS step 0.0015297769 0.0020000000 YES
MAX step 0.0043805605 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.07
Max(Dihed) 0.25 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.5059 -0.000261 0.0004 1.5062
2. B(C 2,C 1) 1.5340 -0.000421 0.0006 1.5347
3. B(C 3,C 2) 1.5341 -0.000163 0.0002 1.5343
4. B(C 4,C 3) 1.5067 -0.000173 0.0003 1.5070
5. B(C 5,C 4) 1.3442 -0.000379 0.0003 1.3445
6. B(C 6,C 3) 1.5465 -0.000171 0.0004 1.5469
7. B(C 7,C 0) 1.3482 -0.000185 0.0002 1.3483
8. B(C 7,C 6) 1.5056 -0.000235 0.0004 1.5060
9. B(H 8,C 0) 1.1035 -0.000069 0.0001 1.1036
10. B(H 9,C 1) 1.1159 0.000045 -0.0001 1.1158
11. B(H 10,C 1) 1.1122 0.000055 -0.0001 1.1121
12. B(H 11,C 2) 1.1096 0.000013 -0.0000 1.1096
13. B(H 12,C 2) 1.1125 -0.000000 -0.0000 1.1125
14. B(H 13,C 3) 1.1172 -0.000018 0.0000 1.1172
15. B(H 14,C 4) 1.1065 -0.000082 0.0001 1.1066
16. B(H 15,C 5) 1.1015 -0.000022 0.0000 1.1016
17. B(H 16,C 5) 1.1010 -0.000033 0.0001 1.1010
18. B(H 17,C 6) 1.1126 0.000013 -0.0000 1.1126
19. B(H 18,C 6) 1.1158 -0.000009 -0.0000 1.1157
20. B(H 19,C 7) 1.1036 0.000006 -0.0000 1.1036
21. A(C 7,C 0,H 8) 119.45 0.000094 -0.03 119.42
22. A(C 1,C 0,H 8) 117.46 -0.000074 0.03 117.49
23. A(C 1,C 0,C 7) 123.09 -0.000021 0.00 123.09
24. A(H 9,C 1,H 10) 104.69 -0.000015 0.05 104.74
25. A(C 0,C 1,H 9) 109.27 -0.000046 0.02 109.29
26. A(C 0,C 1,H 10) 109.67 -0.000044 0.01 109.68
27. A(C 0,C 1,C 2) 112.53 0.000091 -0.04 112.49
28. A(C 2,C 1,H 9) 110.25 0.000021 -0.04 110.21
29. A(C 2,C 1,H 10) 110.14 -0.000016 0.01 110.15
30. A(C 1,C 2,H 12) 109.48 0.000007 -0.02 109.46
31. A(C 3,C 2,H 12) 108.79 -0.000007 0.01 108.80
32. A(H 11,C 2,H 12) 106.63 0.000052 -0.01 106.61
33. A(C 3,C 2,H 11) 110.24 -0.000128 0.07 110.31
34. A(C 1,C 2,C 3) 111.36 -0.000029 -0.01 111.35
35. A(C 1,C 2,H 11) 110.22 0.000108 -0.03 110.19
36. A(C 2,C 3,C 4) 115.20 0.000050 -0.00 115.19
37. A(C 4,C 3,C 6) 110.46 -0.000014 -0.01 110.44
38. A(C 6,C 3,H 13) 106.29 0.000068 -0.00 106.28
39. A(C 4,C 3,H 13) 106.97 -0.000058 0.02 106.98
40. A(C 2,C 3,H 13) 107.47 0.000023 -0.01 107.45
41. A(C 2,C 3,C 6) 110.00 -0.000065 0.01 110.02
42. A(C 5,C 4,H 14) 118.36 0.000036 -0.00 118.36
43. A(C 3,C 4,H 14) 114.53 0.000024 0.01 114.54
44. A(C 3,C 4,C 5) 127.10 -0.000060 -0.01 127.09
45. A(H 15,C 5,H 16) 116.67 0.000092 -0.02 116.65
46. A(C 4,C 5,H 16) 121.02 -0.000132 0.03 121.05
47. A(C 4,C 5,H 15) 122.32 0.000039 -0.01 122.31
48. A(C 7,C 6,H 17) 109.90 -0.000022 0.01 109.91
49. A(C 3,C 6,H 17) 109.88 -0.000055 -0.01 109.87
50. A(H 17,C 6,H 18) 104.92 0.000007 0.04 104.96
51. A(C 3,C 6,C 7) 112.62 0.000043 0.02 112.64
52. A(C 7,C 6,H 18) 109.80 -0.000104 -0.01 109.79
53. A(C 3,C 6,H 18) 109.44 0.000129 -0.05 109.40
54. A(C 6,C 7,H 19) 117.30 0.000114 -0.04 117.27
55. A(C 0,C 7,C 6) 123.27 -0.000061 0.02 123.29
56. A(C 0,C 7,H 19) 119.43 -0.000052 0.02 119.45
57. D(H 9,C 1,C 0,H 8) -70.75 0.000044 -0.25 -71.00
58. D(C 2,C 1,C 0,H 8) 166.44 -0.000013 -0.18 166.26
59. D(C 2,C 1,C 0,C 7) -13.38 -0.000003 -0.19 -13.57
60. D(H 10,C 1,C 0,C 7) -136.35 -0.000014 -0.18 -136.53
61. D(H 9,C 1,C 0,C 7) 109.43 0.000053 -0.25 109.18
62. D(C 3,C 2,C 1,H 9) -78.00 0.000016 0.19 -77.80
63. D(C 3,C 2,C 1,H 10) 166.97 0.000031 0.15 167.12
64. D(C 3,C 2,C 1,C 0) 44.26 0.000036 0.16 44.42
65. D(H 11,C 2,C 1,H 9) 44.68 -0.000092 0.25 44.93
66. D(H 11,C 2,C 1,C 0) 166.94 -0.000072 0.22 167.15
67. D(H 11,C 2,C 1,H 10) -70.36 -0.000077 0.21 -70.15
68. D(C 4,C 3,C 2,H 12) -65.31 0.000009 -0.04 -65.35
69. D(C 4,C 3,C 2,C 1) 173.94 0.000024 -0.01 173.93
70. D(C 6,C 3,C 2,C 1) -60.45 -0.000010 -0.02 -60.47
71. D(C 4,C 3,C 2,H 11) 51.28 -0.000004 -0.01 51.26
72. D(C 6,C 3,C 2,H 12) 60.30 -0.000025 -0.05 60.25
73. D(C 6,C 3,C 2,H 11) 176.89 -0.000038 -0.02 176.87
74. D(H 14,C 4,C 3,C 6) 56.90 0.000049 -0.13 56.77
75. D(H 14,C 4,C 3,C 2) -177.72 -0.000011 -0.12 -177.85
76. D(C 5,C 4,C 3,H 13) 122.89 0.000003 -0.12 122.77
77. D(C 5,C 4,C 3,C 6) -121.85 0.000045 -0.13 -121.98
78. D(C 5,C 4,C 3,C 2) 3.53 -0.000015 -0.12 3.41
79. D(H 16,C 5,C 4,H 14) 0.48 0.000001 -0.00 0.47
80. D(H 16,C 5,C 4,C 3) 179.18 0.000005 -0.01 179.17
81. D(H 15,C 5,C 4,H 14) -179.69 -0.000003 0.01 -179.69
82. D(H 15,C 5,C 4,C 3) -0.99 0.000001 0.01 -0.99
83. D(H 17,C 6,C 3,C 2) 167.38 0.000001 -0.10 167.28
84. D(C 7,C 6,C 3,H 13) -71.54 0.000008 -0.11 -71.65
85. D(C 7,C 6,C 3,C 4) 172.78 0.000045 -0.12 172.66
86. D(H 17,C 6,C 3,C 4) -64.35 0.000007 -0.10 -64.46
87. D(C 7,C 6,C 3,C 2) 44.51 0.000039 -0.12 44.39
88. D(H 17,C 6,C 3,H 13) 51.33 -0.000031 -0.09 51.24
89. D(H 19,C 7,C 6,H 17) 42.56 0.000016 0.17 42.73
90. D(H 19,C 7,C 6,C 3) 165.43 -0.000040 0.17 165.60
91. D(C 0,C 7,C 6,H 18) 107.80 0.000083 0.05 107.86
92. D(C 0,C 7,C 6,H 17) -137.29 0.000020 0.11 -137.18
93. D(C 0,C 7,C 6,C 3) -14.42 -0.000036 0.11 -14.31
94. D(H 19,C 7,C 0,H 8) -1.41 0.000000 -0.01 -1.42
95. D(H 19,C 7,C 0,C 1) 178.41 -0.000009 -0.01 178.40
96. D(C 6,C 7,C 0,H 8) 178.44 -0.000003 0.05 178.49
97. D(C 6,C 7,C 0,C 1) -1.74 -0.000013 0.05 -1.69
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.861 %)
Internal coordinates : 0.000 s ( 1.270 %)
B/P matrices and projection : 0.001 s (26.517 %)
Hessian update/contruction : 0.000 s ( 4.219 %)
Making the step : 0.001 s (11.666 %)
Converting the step to Cartesian: 0.000 s ( 0.947 %)
Storing new data : 0.000 s ( 0.366 %)
Checking convergence : 0.000 s ( 0.409 %)
Final printing : 0.002 s (53.702 %)
Total time : 0.005 s
Time for energy+gradient : 4.091 s
Time for complete geometry iter : 4.717 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 9 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.285803 0.353782 -0.194963
C -1.688267 -1.025848 -0.286314
C -0.165942 -0.994566 -0.478241
C 0.494199 0.025705 0.458352
C 2.001148 0.027447 0.445176
C 2.806067 -0.714522 -0.335403
C -0.050327 1.443594 0.164992
C -1.546100 1.465558 -0.008420
H -3.381767 0.441509 -0.289983
H -1.949133 -1.602042 0.632875
H -2.167794 -1.587419 -1.117851
H 0.261998 -2.004470 -0.310533
H 0.069378 -0.720059 -1.530362
H 0.177295 -0.222096 1.500628
H 2.466082 0.741047 1.151742
H 2.413046 -1.440713 -1.064513
H 3.901406 -0.623167 -0.270798
H 0.246726 2.139069 0.981035
H 0.442083 1.847443 -0.751159
H -2.044298 2.449750 0.023058
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.319541 0.668551 -0.368427
1 C 6.0000 0 12.011 -3.190362 -1.938572 -0.541054
2 C 6.0000 0 12.011 -0.313585 -1.879458 -0.903745
3 C 6.0000 0 12.011 0.933901 0.048575 0.866160
4 C 6.0000 0 12.011 3.781621 0.051867 0.841260
5 C 6.0000 0 12.011 5.302697 -1.350251 -0.633819
6 C 6.0000 0 12.011 -0.095105 2.727998 0.311790
7 C 6.0000 0 12.011 -2.921705 2.769504 -0.015912
8 H 1.0000 0 1.008 -6.390613 0.834332 -0.547988
9 H 1.0000 0 1.008 -3.683327 -3.027421 1.195960
10 H 1.0000 0 1.008 -4.096537 -2.999787 -2.112433
11 H 1.0000 0 1.008 0.495104 -3.787899 -0.586823
12 H 1.0000 0 1.008 0.131106 -1.360714 -2.891965
13 H 1.0000 0 1.008 0.335039 -0.419701 2.835777
14 H 1.0000 0 1.008 4.660220 1.400375 2.176477
15 H 1.0000 0 1.008 4.559997 -2.722553 -2.011637
16 H 1.0000 0 1.008 7.372589 -1.177615 -0.511734
17 H 1.0000 0 1.008 0.466245 4.042254 1.853888
18 H 1.0000 0 1.008 0.835417 3.491161 -1.419484
19 H 1.0000 0 1.008 -3.863163 4.629356 0.043574
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506244392381 0.00000000 0.00000000
C 2 1 0 1.534694393497 112.48386702 0.00000000
C 3 2 1 1.534257658217 111.34675548 44.42276065
C 4 3 2 1.507007125443 115.19385528 173.92796197
C 5 4 3 1.344512936469 127.09111921 3.40928972
C 4 3 2 1.546925907182 110.01705732 299.53279515
C 1 2 3 1.348334340160 123.09298127 346.42919695
H 1 2 3 1.103568144492 117.48799068 166.25553968
H 2 1 3 1.115776949579 109.28614683 122.74774010
H 2 1 3 1.112098745942 109.68259188 237.04190385
H 3 2 1 1.109578114310 110.18884391 167.15457157
H 3 2 1 1.112514582188 109.45799979 284.09232939
H 4 3 2 1.117216901764 107.45526663 54.83265333
H 5 4 3 1.106627517103 114.53712845 182.15392295
H 6 5 4 1.101553311872 122.30848064 359.01426420
H 6 5 4 1.101039512077 121.04538425 179.17442642
H 7 4 3 1.112588067833 109.86932383 167.27979261
H 7 4 3 1.115748226316 109.39790642 282.00578866
H 8 1 2 1.103551182395 119.44912730 178.40353331
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846389392355 0.00000000 0.00000000
C 2 1 0 2.900152102974 112.48386702 0.00000000
C 3 2 1 2.899326792902 111.34675548 44.42276065
C 4 3 2 2.847830748955 115.19385528 173.92796197
C 5 4 3 2.540761233440 127.09111921 3.40928972
C 4 3 2 2.923266314042 110.01705732 299.53279515
C 1 2 3 2.547982639865 123.09298127 346.42919695
H 1 2 3 2.085441563210 117.48799068 166.25553968
H 2 1 3 2.108512861247 109.28614683 122.74774010
H 2 1 3 2.101562063708 109.68259188 237.04190385
H 3 2 1 2.096798760240 110.18884391 167.15457157
H 3 2 1 2.102347880330 109.45799979 284.09232939
H 4 3 2 2.111233976522 107.45526663 54.83265333
H 5 4 3 2.091222939585 114.53712845 182.15392295
H 6 5 4 2.081634081352 122.30848064 359.01426420
H 6 5 4 2.080663140452 121.04538425 179.17442642
H 7 4 3 2.102486748072 109.86932383 167.27979261
H 7 4 3 2.108458582146 109.39790642 282.00578866
H 8 1 2 2.085409509491 119.44912730 178.40353331
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 172
Number of shells ... 84
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 524
# of shells in Aux-J ... 180
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 3570
Shell pairs after pre-screening ... 3388
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8799
la=0 lb=0: 1124 shell pairs
la=1 lb=0: 1271 shell pairs
la=1 lb=1: 385 shell pairs
la=2 lb=0: 364 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.88
MB left = 4088.12
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.114187177230 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.609e-04
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.003 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 86294
Total number of batches ... 1358
Average number of points per batch ... 63
Average number of grid points per atom ... 4315
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -311.3833069223862822 0.00e+00 1.09e-04 6.43e-04 8.81e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -311.3833121063976250 -5.18e-06 5.42e-05 2.83e-04 8.95e-05 0.1
3 -311.3833125933527981 -4.87e-07 2.06e-05 9.61e-05 2.60e-05 0.1
4 -311.3833125536756370 3.97e-08 1.34e-05 7.68e-05 6.07e-05 0.1
5 -311.3833126197642969 -6.61e-08 7.31e-06 6.80e-05 2.35e-05 0.1
6 -311.3833126092755492 1.05e-08 5.16e-06 4.25e-05 4.02e-05 0.1
7 -311.3833126233880648 -1.41e-08 1.02e-06 9.06e-06 1.56e-06 0.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.38331262194379 Eh -8473.17070 eV
Components:
Nuclear Repulsion : 360.11418717723041 Eh 9799.20522 eV
Electronic Energy : -671.49749979917419 Eh -18272.37592 eV
One Electron Energy: -1132.12359161114387 Eh -30806.64911 eV
Two Electron Energy: 460.62609181196962 Eh 12534.27319 eV
Virial components:
Potential Energy : -618.92622150249440 Eh -16841.83871 eV
Kinetic Energy : 307.54290888055067 Eh 8368.66801 eV
Virial Ratio : 2.01248737535641
DFT components:
N(Alpha) : 30.000021341835 electrons
N(Beta) : 30.000021341835 electrons
N(Total) : 60.000042683671 electrons
E(X) : -45.334586503515 Eh
E(C) : -1.968064308866 Eh
E(XC) : -47.302650812381 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.4113e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.0600e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0154e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 6.9851e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5586e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.7934e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.018807602
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.402120223502
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.3 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : -0.000439505 0.000041296 -0.000042146
2 C : -0.000327266 -0.000316018 -0.000061161
3 C : -0.000047818 -0.000314000 -0.000131236
4 C : 0.000131065 0.000009143 0.000140363
5 C : 0.000453453 0.000000250 0.000140319
6 C : 0.000505791 -0.000162454 -0.000078548
7 C : 0.000020493 0.000411356 0.000063204
8 C : -0.000288057 0.000378283 0.000005645
9 H : -0.000117462 0.000017352 -0.000009619
10 H : -0.000090058 -0.000096241 0.000013436
11 H : -0.000078722 -0.000082930 -0.000043272
12 H : -0.000009355 -0.000128246 -0.000018046
13 H : -0.000017669 -0.000071410 -0.000083591
14 H : 0.000037921 -0.000008880 0.000083858
15 H : 0.000111587 0.000010259 0.000046838
16 H : 0.000123910 -0.000043591 -0.000033745
17 H : 0.000088169 -0.000016917 -0.000013642
18 H : 0.000006370 0.000129904 0.000050697
19 H : 0.000006841 0.000137442 -0.000029181
20 H : -0.000069690 0.000105401 -0.000000172
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 ... 0.0012872399
RMS gradient ... 0.0001661820
MAX gradient ... 0.0005057914
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000013908 -0.000044328 0.000012558
2 C : 0.000150961 0.000092183 0.000068989
3 C : -0.000130126 -0.000046042 -0.000127604
4 C : -0.000043737 -0.000078095 0.000101370
5 C : 0.000081680 0.000076624 0.000054268
6 C : -0.000073739 -0.000055597 -0.000055133
7 C : 0.000079651 -0.000037866 -0.000157533
8 C : 0.000053740 0.000110573 -0.000021319
9 H : -0.000000512 -0.000037865 -0.000003131
10 H : -0.000019311 -0.000023103 -0.000013013
11 H : -0.000030177 0.000034421 -0.000023160
12 H : 0.000051932 0.000031121 0.000079031
13 H : -0.000022706 0.000016341 0.000009525
14 H : 0.000024400 -0.000008486 -0.000004742
15 H : 0.000000767 -0.000017084 -0.000001751
16 H : -0.000005577 0.000004380 0.000008452
17 H : -0.000002162 0.000039616 0.000040237
18 H : -0.000010946 -0.000056187 0.000062072
19 H : -0.000065067 0.000014062 -0.000011966
20 H : -0.000025163 -0.000014668 -0.000017150
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0001056584 -0.0000914352 -0.0000240371
Norm of the Cartesian gradient ... 0.0004475359
RMS gradient ... 0.0000577766
MAX gradient ... 0.0001575333
-------
TIMINGS
-------
Total SCF gradient time .... 0.500 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.017 sec ( 3.4%)
RI-J Coulomb gradient .... 0.107 sec ( 21.4%)
XC gradient .... 0.344 sec ( 68.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 20
Number of internal coordinates .... 97
Current Energy .... -311.402120224 Eh
Current gradient norm .... 0.000447536 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 .... 0.999988486
Lowest eigenvalues of augmented Hessian:
-0.000000700 0.003732036 0.014516118 0.017984638 0.026127453
Length of the computed step .... 0.004798789
The final length of the internal step .... 0.004798789
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0004872432
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0007074724 RMS(Int)= 0.0004871931
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000350
Previously predicted energy change .... -0.000001769
Actually observed energy change .... -0.000002204
Ratio of predicted to observed change .... 1.245556959
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000022038 0.0000050000 YES
RMS gradient 0.0000308145 0.0001000000 YES
MAX gradient 0.0000981490 0.0003000000 YES
RMS step 0.0004872432 0.0020000000 YES
MAX step 0.0016139292 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0003 Max(Angles) 0.04
Max(Dihed) 0.09 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) 1.5062 -0.000054 0.0001 1.5064
2. B(C 2,C 1) 1.5347 -0.000098 0.0003 1.5350
3. B(C 3,C 2) 1.5343 -0.000014 0.0001 1.5343
4. B(C 4,C 3) 1.5070 0.000001 0.0000 1.5070
5. B(C 5,C 4) 1.3445 -0.000036 0.0001 1.3446
6. B(C 6,C 3) 1.5469 0.000004 0.0001 1.5470
7. B(C 7,C 0) 1.3483 0.000023 0.0000 1.3483
8. B(C 7,C 6) 1.5060 -0.000014 0.0001 1.5060
9. B(H 8,C 0) 1.1036 -0.000002 0.0000 1.1036
10. B(H 9,C 1) 1.1158 0.000005 -0.0000 1.1158
11. B(H 10,C 1) 1.1121 0.000013 -0.0000 1.1121
12. B(H 11,C 2) 1.1096 0.000003 -0.0000 1.1096
13. B(H 12,C 2) 1.1125 -0.000009 0.0000 1.1125
14. B(H 13,C 3) 1.1172 -0.000010 0.0000 1.1172
15. B(H 14,C 4) 1.1066 -0.000012 0.0000 1.1067
16. B(H 15,C 5) 1.1016 -0.000006 0.0000 1.1016
17. B(H 16,C 5) 1.1010 0.000003 0.0000 1.1010
18. B(H 17,C 6) 1.1126 0.000009 -0.0000 1.1126
19. B(H 18,C 6) 1.1157 -0.000015 0.0000 1.1158
20. B(H 19,C 7) 1.1036 -0.000002 0.0000 1.1036
21. A(C 7,C 0,H 8) 119.42 0.000041 -0.01 119.41
22. A(C 1,C 0,H 8) 117.49 -0.000038 0.01 117.50
23. A(C 1,C 0,C 7) 123.09 -0.000004 0.00 123.09
24. A(H 9,C 1,H 10) 104.74 0.000001 0.01 104.75
25. A(C 0,C 1,H 9) 109.29 -0.000006 -0.00 109.28
26. A(C 0,C 1,H 10) 109.68 -0.000055 0.02 109.71
27. A(C 0,C 1,C 2) 112.48 0.000050 -0.02 112.47
28. A(C 2,C 1,H 9) 110.21 -0.000001 -0.01 110.20
29. A(C 2,C 1,H 10) 110.15 0.000008 0.00 110.15
30. A(C 1,C 2,H 12) 109.46 -0.000006 -0.00 109.45
31. A(C 3,C 2,H 12) 108.80 0.000001 -0.00 108.79
32. A(H 11,C 2,H 12) 106.62 0.000029 -0.02 106.60
33. A(C 3,C 2,H 11) 110.31 -0.000057 0.04 110.34
34. A(C 1,C 2,C 3) 111.35 -0.000022 0.01 111.36
35. A(C 1,C 2,H 11) 110.19 0.000057 -0.02 110.17
36. A(C 2,C 3,C 4) 115.19 0.000033 -0.01 115.19
37. A(C 4,C 3,C 6) 110.44 -0.000022 0.01 110.45
38. A(C 6,C 3,H 13) 106.28 0.000039 -0.01 106.27
39. A(C 4,C 3,H 13) 106.98 -0.000023 0.01 106.99
40. A(C 2,C 3,H 13) 107.46 0.000007 -0.01 107.45
41. A(C 2,C 3,C 6) 110.02 -0.000030 0.01 110.03
42. A(C 5,C 4,H 14) 118.36 0.000026 -0.00 118.36
43. A(C 3,C 4,H 14) 114.54 0.000041 -0.01 114.53
44. A(C 3,C 4,C 5) 127.09 -0.000067 0.01 127.10
45. A(H 15,C 5,H 16) 116.65 0.000044 -0.01 116.63
46. A(C 4,C 5,H 16) 121.05 -0.000071 0.02 121.06
47. A(C 4,C 5,H 15) 122.31 0.000027 -0.01 122.30
48. A(C 7,C 6,H 17) 109.91 -0.000008 0.01 109.92
49. A(C 3,C 6,H 17) 109.87 -0.000056 0.02 109.89
50. A(H 17,C 6,H 18) 104.96 0.000054 -0.01 104.95
51. A(C 3,C 6,C 7) 112.63 0.000039 0.00 112.63
52. A(C 7,C 6,H 18) 109.79 -0.000082 0.01 109.79
53. A(C 3,C 6,H 18) 109.40 0.000054 -0.03 109.37
54. A(C 6,C 7,H 19) 117.27 0.000062 -0.02 117.25
55. A(C 0,C 7,C 6) 123.28 -0.000059 0.01 123.30
56. A(C 0,C 7,H 19) 119.45 -0.000003 0.01 119.45
57. D(H 9,C 1,C 0,H 8) -71.00 0.000016 -0.06 -71.06
58. D(C 2,C 1,C 0,H 8) 166.26 -0.000012 -0.03 166.23
59. D(C 2,C 1,C 0,C 7) -13.57 -0.000008 -0.06 -13.63
60. D(H 10,C 1,C 0,C 7) -136.53 -0.000012 -0.06 -136.59
61. D(H 9,C 1,C 0,C 7) 109.18 0.000021 -0.09 109.09
62. D(C 3,C 2,C 1,H 9) -77.80 0.000003 0.05 -77.75
63. D(C 3,C 2,C 1,H 10) 167.12 -0.000002 0.05 167.16
64. D(C 3,C 2,C 1,C 0) 44.42 0.000029 0.03 44.45
65. D(H 11,C 2,C 1,H 9) 44.93 -0.000045 0.09 45.02
66. D(H 11,C 2,C 1,C 0) 167.15 -0.000019 0.07 167.22
67. D(H 11,C 2,C 1,H 10) -70.15 -0.000050 0.09 -70.07
68. D(C 4,C 3,C 2,H 12) -65.35 0.000001 -0.00 -65.36
69. D(C 4,C 3,C 2,C 1) 173.93 0.000021 -0.00 173.93
70. D(C 6,C 3,C 2,C 1) -60.47 -0.000009 0.01 -60.46
71. D(C 4,C 3,C 2,H 11) 51.26 0.000004 -0.01 51.26
72. D(C 6,C 3,C 2,H 12) 60.25 -0.000029 0.01 60.26
73. D(C 6,C 3,C 2,H 11) 176.87 -0.000026 0.00 176.87
74. D(H 14,C 4,C 3,C 6) 56.77 0.000025 -0.06 56.71
75. D(H 14,C 4,C 3,C 2) -177.85 -0.000009 -0.05 -177.89
76. D(C 5,C 4,C 3,H 13) 122.77 0.000002 -0.05 122.72
77. D(C 5,C 4,C 3,C 6) -121.98 0.000024 -0.05 -122.03
78. D(C 5,C 4,C 3,C 2) 3.41 -0.000011 -0.04 3.37
79. D(H 16,C 5,C 4,H 14) 0.47 -0.000003 0.01 0.48
80. D(H 16,C 5,C 4,C 3) 179.17 -0.000001 0.00 179.17
81. D(H 15,C 5,C 4,H 14) -179.69 -0.000001 0.00 -179.68
82. D(H 15,C 5,C 4,C 3) -0.99 0.000001 -0.00 -0.99
83. D(H 17,C 6,C 3,C 2) 167.28 -0.000000 -0.01 167.27
84. D(C 7,C 6,C 3,H 13) -71.65 0.000010 -0.03 -71.67
85. D(C 7,C 6,C 3,C 4) 172.66 0.000027 -0.03 172.62
86. D(H 17,C 6,C 3,C 4) -64.46 0.000003 -0.00 -64.46
87. D(C 7,C 6,C 3,C 2) 44.39 0.000024 -0.03 44.36
88. D(H 17,C 6,C 3,H 13) 51.24 -0.000014 0.00 51.24
89. D(H 19,C 7,C 6,H 17) 42.73 0.000034 -0.01 42.72
90. D(H 19,C 7,C 6,C 3) 165.60 -0.000017 0.03 165.63
91. D(C 0,C 7,C 6,H 18) 107.86 0.000027 -0.03 107.83
92. D(C 0,C 7,C 6,H 17) -137.18 0.000041 -0.03 -137.21
93. D(C 0,C 7,C 6,C 3) -14.31 -0.000011 0.01 -14.31
94. D(H 19,C 7,C 0,H 8) -1.42 0.000003 -0.01 -1.43
95. D(H 19,C 7,C 0,C 1) 178.40 -0.000002 0.02 178.43
96. D(C 6,C 7,C 0,H 8) 178.49 -0.000004 0.02 178.50
97. D(C 6,C 7,C 0,C 1) -1.69 -0.000009 0.04 -1.64
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.724 %)
Internal coordinates : 0.000 s ( 0.972 %)
B/P matrices and projection : 0.002 s (32.362 %)
Hessian update/contruction : 0.000 s ( 3.233 %)
Making the step : 0.000 s ( 8.550 %)
Converting the step to Cartesian: 0.000 s ( 0.777 %)
Storing new data : 0.000 s ( 0.300 %)
Checking convergence : 0.000 s ( 0.336 %)
Final printing : 0.003 s (52.747 %)
Total time : 0.006 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 9 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.285980 0.353763 -0.195471
C -1.688450 -1.026040 -0.286331
C -0.165875 -0.994419 -0.478295
C 0.494296 0.025829 0.458387
C 2.001284 0.027558 0.444898
C 2.806276 -0.714844 -0.335323
C -0.050515 1.443806 0.165603
C -1.546332 1.465471 -0.008244
H -3.381900 0.441800 -0.290971
H -1.948883 -1.601622 0.633331
H -2.167820 -1.588275 -1.117447
H 0.261853 -2.004529 -0.311355
H 0.069295 -0.719647 -1.530399
H 0.177477 -0.222214 1.500654
H 2.466284 0.741720 1.150914
H 2.413180 -1.441547 -1.063906
H 3.901649 -0.623576 -0.271126
H 0.246351 2.139381 0.981597
H 0.442229 1.847665 -0.750394
H -2.044418 2.449723 0.023198
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.319877 0.668515 -0.369387
1 C 6.0000 0 12.011 -3.190709 -1.938936 -0.541087
2 C 6.0000 0 12.011 -0.313458 -1.879180 -0.903847
3 C 6.0000 0 12.011 0.934083 0.048809 0.866226
4 C 6.0000 0 12.011 3.781879 0.052076 0.840736
5 C 6.0000 0 12.011 5.303093 -1.350859 -0.633669
6 C 6.0000 0 12.011 -0.095460 2.728397 0.312944
7 C 6.0000 0 12.011 -2.922145 2.769338 -0.015579
8 H 1.0000 0 1.008 -6.390864 0.834880 -0.549856
9 H 1.0000 0 1.008 -3.682856 -3.026628 1.196823
10 H 1.0000 0 1.008 -4.096587 -3.001404 -2.111669
11 H 1.0000 0 1.008 0.494830 -3.788010 -0.588376
12 H 1.0000 0 1.008 0.130949 -1.359935 -2.892034
13 H 1.0000 0 1.008 0.335383 -0.419923 2.835826
14 H 1.0000 0 1.008 4.660602 1.401647 2.174912
15 H 1.0000 0 1.008 4.560250 -2.724129 -2.010490
16 H 1.0000 0 1.008 7.373048 -1.178389 -0.512355
17 H 1.0000 0 1.008 0.465536 4.042845 1.854949
18 H 1.0000 0 1.008 0.835693 3.491580 -1.418039
19 H 1.0000 0 1.008 -3.863390 4.629306 0.043838
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506371274891 0.00000000 0.00000000
C 2 1 0 1.534954994472 112.46647365 0.00000000
C 3 2 1 1.534309227693 111.35536611 44.44977856
C 4 3 2 1.507049667604 115.18569434 173.92782403
C 5 4 3 1.344588119873 127.10129401 3.36610384
C 4 3 2 1.546997256025 110.02477190 299.54426152
C 1 2 3 1.348342577612 123.09319801 346.37369357
H 1 2 3 1.103589753187 117.50088793 166.22748437
H 2 1 3 1.115750221210 109.28216508 122.71574888
H 2 1 3 1.112050862393 109.70584214 237.03398359
H 3 2 1 1.109567893494 110.17025971 167.22042250
H 3 2 1 1.112531235618 109.45309133 284.12245314
H 4 3 2 1.117237610146 107.45052781 54.83266065
H 5 4 3 1.106666548901 114.53155097 182.10551849
H 6 5 4 1.101568708207 122.30289689 359.01216707
H 6 5 4 1.101041985299 121.06478933 179.17447472
H 7 4 3 1.112565063430 109.89379982 167.27435004
H 7 4 3 1.115773289865 109.36681831 281.98346443
H 8 1 2 1.103553542686 119.45441320 178.42574007
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846629165550 0.00000000 0.00000000
C 2 1 0 2.900644567447 112.46647365 0.00000000
C 3 2 1 2.899424245087 111.35536611 44.44977856
C 4 3 2 2.847911141989 115.18569434 173.92782403
C 5 4 3 2.540903309483 127.10129401 3.36610384
C 4 3 2 2.923401143814 110.02477190 299.54426152
C 1 2 3 2.547998206393 123.09319801 346.37369357
H 1 2 3 2.085482397726 117.50088793 166.22748437
H 2 1 3 2.108462351948 109.28216508 122.71574888
H 2 1 3 2.101471576914 109.70584214 237.03398359
H 3 2 1 2.096779445695 110.17025971 167.22042250
H 3 2 1 2.102379350751 109.45309133 284.12245314
H 4 3 2 2.111273109693 107.45052781 54.83266065
H 5 4 3 2.091296698994 114.53155097 182.10551849
H 6 5 4 2.081663176208 122.30289689 359.01216707
H 6 5 4 2.080667814163 121.06478933 179.17447472
H 7 4 3 2.102443276051 109.89379982 167.27435004
H 7 4 3 2.108505945389 109.36681831 281.98346443
H 8 1 2 2.085413969795 119.45441320 178.42574007
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 172
Number of shells ... 84
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 524
# of shells in Aux-J ... 180
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 3570
Shell pairs after pre-screening ... 3388
Total number of primitive shell pairs ... 12386
Primitive shell pairs kept ... 8799
la=0 lb=0: 1124 shell pairs
la=1 lb=0: 1271 shell pairs
la=1 lb=1: 385 shell pairs
la=2 lb=0: 364 shell pairs
la=2 lb=1: 210 shell pairs
la=2 lb=2: 34 shell pairs
Checking whether 4 symmetric matrices of dimension 172 fit in memory
:Max Core in MB = 4096.00
MB in use = 7.88
MB left = 4088.12
MB needed = 0.45
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.093357734656 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.615e-04
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.001 sec
Total time needed ... 0.003 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 86294
Total number of batches ... 1359
Average number of points per batch ... 63
Average number of grid points per atom ... 4315
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 524
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 60
Basis Dimension Dim .... 172
Nuclear Repulsion ENuc .... 360.0933577347 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 10.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -311.3833137967912990 0.00e+00 3.81e-05 1.97e-04 2.88e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -311.3833143410219009 -5.44e-07 1.82e-05 8.76e-05 2.81e-05 0.1
3 -311.3833143940444188 -5.30e-08 7.66e-06 6.86e-05 1.68e-05 0.1
4 -311.3833143868104116 7.23e-09 5.37e-06 5.80e-05 3.64e-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 : -311.38331439757883 Eh -8473.17075 eV
Components:
Nuclear Repulsion : 360.09335773465637 Eh 9798.63842 eV
Electronic Energy : -671.47667213223508 Eh -18271.80917 eV
One Electron Energy: -1132.08197198717880 Eh -30805.51658 eV
Two Electron Energy: 460.60529985494367 Eh 12533.70741 eV
Virial components:
Potential Energy : -618.92484378973609 Eh -16841.80122 eV
Kinetic Energy : 307.54152939215726 Eh 8368.63047 eV
Virial Ratio : 2.01249192267794
DFT components:
N(Alpha) : 30.000021507795 electrons
N(Beta) : 30.000021507795 electrons
N(Total) : 60.000043015590 electrons
E(X) : -45.334266187971 Eh
E(C) : -1.968033596830 Eh
E(XC) : -47.302299784801 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.2340e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.8031e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.3728e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.2100e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.6424e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.8119e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.905047 -269.5300
1 2.0000 -9.900317 -269.4013
2 2.0000 -9.899062 -269.3672
3 2.0000 -9.898663 -269.3563
4 2.0000 -9.894485 -269.2426
5 2.0000 -9.891972 -269.1743
6 2.0000 -9.891412 -269.1590
7 2.0000 -9.889572 -269.1089
8 2.0000 -0.756954 -20.5978
9 2.0000 -0.696416 -18.9504
10 2.0000 -0.663180 -18.0461
11 2.0000 -0.637940 -17.3592
12 2.0000 -0.550905 -14.9909
13 2.0000 -0.548212 -14.9176
14 2.0000 -0.478939 -13.0326
15 2.0000 -0.454333 -12.3630
16 2.0000 -0.435761 -11.8577
17 2.0000 -0.408743 -11.1225
18 2.0000 -0.387946 -10.5565
19 2.0000 -0.371041 -10.0965
20 2.0000 -0.366859 -9.9827
21 2.0000 -0.346892 -9.4394
22 2.0000 -0.337784 -9.1916
23 2.0000 -0.335111 -9.1188
24 2.0000 -0.310038 -8.4365
25 2.0000 -0.286402 -7.7934
26 2.0000 -0.273432 -7.4405
27 2.0000 -0.269962 -7.3460
28 2.0000 -0.224584 -6.1112
29 2.0000 -0.209725 -5.7069
30 0.0000 -0.019450 -0.5293
31 0.0000 -0.013648 -0.3714
32 0.0000 0.035632 0.9696
33 0.0000 0.054335 1.4785
34 0.0000 0.066306 1.8043
35 0.0000 0.070099 1.9075
36 0.0000 0.086542 2.3549
37 0.0000 0.089757 2.4424
38 0.0000 0.108924 2.9640
39 0.0000 0.117805 3.2056
40 0.0000 0.123139 3.3508
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.102554
1 C : 0.070844
2 C : -0.006868
3 C : -0.086031
4 C : -0.038744
5 C : -0.055429
6 C : 0.060725
7 C : -0.062732
8 H : 0.000982
9 H : 0.026296
10 H : 0.020075
11 H : 0.019642
12 H : 0.023598
13 H : 0.023765
14 H : 0.003675
15 H : 0.026762
16 H : 0.026736
17 H : 0.019218
18 H : 0.030458
19 H : -0.000418
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.179333 s : 3.179333
pz : 1.011629 p : 2.891527
px : 0.892579
py : 0.987319
dz2 : 0.002269 d : 0.031694
dxz : 0.001918
dyz : 0.007144
dx2y2 : 0.012092
dxy : 0.008270
1 C s : 2.940711 s : 2.940711
pz : 0.989488 p : 2.955346
px : 0.973358
py : 0.992499
dz2 : 0.004607 d : 0.033099
dxz : 0.005799
dyz : 0.007956
dx2y2 : 0.007093
dxy : 0.007644
2 C s : 3.021025 s : 3.021025
pz : 1.004308 p : 2.953813
px : 0.976755
py : 0.972750
dz2 : 0.008456 d : 0.032031
dxz : 0.005551
dyz : 0.004047
dx2y2 : 0.007420
dxy : 0.006557
3 C s : 3.059636 s : 3.059636
pz : 1.016037 p : 2.985754
px : 0.971872
py : 0.997845
dz2 : 0.009186 d : 0.040641
dxz : 0.006209
dyz : 0.006730
dx2y2 : 0.010496
dxy : 0.008020
4 C s : 3.165825 s : 3.165825
pz : 0.942926 p : 2.840893
px : 0.962935
py : 0.935031
dz2 : 0.004866 d : 0.032027
dxz : 0.008091
dyz : 0.003964
dx2y2 : 0.007556
dxy : 0.007550
5 C s : 3.127648 s : 3.127648
pz : 0.988350 p : 2.905008
px : 0.922587
py : 0.994071
dz2 : 0.004197 d : 0.022773
dxz : 0.004142
dyz : 0.004030
dx2y2 : 0.006381
dxy : 0.004023
6 C s : 2.965206 s : 2.965206
pz : 0.993887 p : 2.941407
px : 0.974990
py : 0.972530
dz2 : 0.004495 d : 0.032662
dxz : 0.006368
dyz : 0.007688
dx2y2 : 0.007720
dxy : 0.006391
7 C s : 3.161870 s : 3.161870
pz : 1.015085 p : 2.869348
px : 0.955045
py : 0.899218
dz2 : 0.002299 d : 0.031515
dxz : 0.005285
dyz : 0.003699
dx2y2 : 0.010116
dxy : 0.010115
8 H s : 0.976915 s : 0.976915
pz : 0.005004 p : 0.022103
px : 0.013488
py : 0.003611
9 H s : 0.951489 s : 0.951489
pz : 0.010666 p : 0.022214
px : 0.004648
py : 0.006901
10 H s : 0.957951 s : 0.957951
pz : 0.009811 p : 0.021974
px : 0.005549
py : 0.006615
11 H s : 0.958620 s : 0.958620
pz : 0.004934 p : 0.021738
px : 0.005444
py : 0.011360
12 H s : 0.954747 s : 0.954747
pz : 0.011938 p : 0.021655
px : 0.004516
py : 0.005201
13 H s : 0.955254 s : 0.955254
pz : 0.011598 p : 0.020981
px : 0.004776
py : 0.004607
14 H s : 0.974187 s : 0.974187
pz : 0.008271 p : 0.022138
px : 0.005536
py : 0.008332
15 H s : 0.949924 s : 0.949924
pz : 0.008740 p : 0.023314
px : 0.005770
py : 0.008804
16 H s : 0.950200 s : 0.950200
pz : 0.004710 p : 0.023064
px : 0.013598
py : 0.004756
17 H s : 0.958845 s : 0.958845
pz : 0.009607 p : 0.021937
px : 0.004919
py : 0.007411
18 H s : 0.947494 s : 0.947494
pz : 0.010662 p : 0.022048
px : 0.006028
py : 0.005358
19 H s : 0.978255 s : 0.978255
pz : 0.004964 p : 0.022163
px : 0.005502
py : 0.011697
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.050310
1 C : -0.047421
2 C : -0.037326
3 C : -0.044158
4 C : -0.025794
5 C : -0.078121
6 C : -0.038070
7 C : -0.051155
8 H : 0.026732
9 H : 0.035983
10 H : 0.035565
11 H : 0.028328
12 H : 0.028520
13 H : 0.039102
14 H : 0.027708
15 H : 0.024192
16 H : 0.028201
17 H : 0.033484
18 H : 0.037208
19 H : 0.027331
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.881065 s : 2.881065
pz : 0.988149 p : 3.084992
px : 1.040685
py : 1.056158
dz2 : 0.005597 d : 0.084252
dxz : 0.003889
dyz : 0.014117
dx2y2 : 0.034520
dxy : 0.026129
1 C s : 2.841947 s : 2.841947
pz : 1.058129 p : 3.119102
px : 1.025477
py : 1.035496
dz2 : 0.013134 d : 0.086372
dxz : 0.013017
dyz : 0.020877
dx2y2 : 0.020877
dxy : 0.018467
2 C s : 2.846177 s : 2.846177
pz : 1.051296 p : 3.107805
px : 1.015387
py : 1.041122
dz2 : 0.021981 d : 0.083344
dxz : 0.012553
dyz : 0.011631
dx2y2 : 0.020921
dxy : 0.016257
3 C s : 2.844347 s : 2.844347
pz : 1.046669 p : 3.097971
px : 1.025352
py : 1.025950
dz2 : 0.023352 d : 0.101840
dxz : 0.014568
dyz : 0.016777
dx2y2 : 0.027837
dxy : 0.019306
4 C s : 2.887120 s : 2.887120
pz : 1.010824 p : 3.053117
px : 1.038445
py : 1.003847
dz2 : 0.012100 d : 0.085557
dxz : 0.020499
dyz : 0.011333
dx2y2 : 0.021591
dxy : 0.020034
5 C s : 2.894789 s : 2.894789
pz : 1.036306 p : 3.118964
px : 1.047608
py : 1.035051
dz2 : 0.010348 d : 0.064367
dxz : 0.012350
dyz : 0.011710
dx2y2 : 0.018134
dxy : 0.011825
6 C s : 2.847367 s : 2.847367
pz : 1.059078 p : 3.105136
px : 1.029068
py : 1.016991
dz2 : 0.012619 d : 0.085566
dxz : 0.015691
dyz : 0.019125
dx2y2 : 0.022577
dxy : 0.015555
7 C s : 2.880198 s : 2.880198
pz : 0.991194 p : 3.086763
px : 1.033611
py : 1.061957
dz2 : 0.005713 d : 0.084195
dxz : 0.010242
dyz : 0.007753
dx2y2 : 0.030953
dxy : 0.029534
8 H s : 0.906624 s : 0.906624
pz : 0.014807 p : 0.066645
px : 0.040168
py : 0.011670
9 H s : 0.899881 s : 0.899881
pz : 0.030754 p : 0.064136
px : 0.013702
py : 0.019680
10 H s : 0.900134 s : 0.900134
pz : 0.027551 p : 0.064301
px : 0.017509
py : 0.019241
11 H s : 0.906337 s : 0.906337
pz : 0.013142 p : 0.065334
px : 0.017042
py : 0.035150
12 H s : 0.906541 s : 0.906541
pz : 0.037118 p : 0.064939
px : 0.013812
py : 0.014009
13 H s : 0.895788 s : 0.895788
pz : 0.035964 p : 0.065110
px : 0.014819
py : 0.014326
14 H s : 0.906777 s : 0.906777
pz : 0.023862 p : 0.065514
px : 0.017324
py : 0.024328
15 H s : 0.907586 s : 0.907586
pz : 0.026137 p : 0.068222
px : 0.015873
py : 0.026212
16 H s : 0.904855 s : 0.904855
pz : 0.013034 p : 0.066944
px : 0.040614
py : 0.013296
17 H s : 0.901894 s : 0.901894
pz : 0.026975 p : 0.064622
px : 0.014325
py : 0.023322
18 H s : 0.898009 s : 0.898009
pz : 0.031173 p : 0.064782
px : 0.017836
py : 0.015773
19 H s : 0.905934 s : 0.905934
pz : 0.014689 p : 0.066735
px : 0.018178
py : 0.033867
*****************************
* 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 6.1026 6.0000 -0.1026 4.0308 4.0308 -0.0000
1 C 5.9292 6.0000 0.0708 3.9838 3.9838 0.0000
2 C 6.0069 6.0000 -0.0069 4.0785 4.0785 -0.0000
3 C 6.0860 6.0000 -0.0860 4.0901 4.0901 -0.0000
4 C 6.0387 6.0000 -0.0387 4.0466 4.0466 -0.0000
5 C 6.0554 6.0000 -0.0554 3.9539 3.9539 0.0000
6 C 5.9393 6.0000 0.0607 3.9274 3.9274 -0.0000
7 C 6.0627 6.0000 -0.0627 4.0097 4.0097 -0.0000
8 H 0.9990 1.0000 0.0010 0.9809 0.9809 -0.0000
9 H 0.9737 1.0000 0.0263 0.9791 0.9791 0.0000
10 H 0.9799 1.0000 0.0201 0.9773 0.9773 -0.0000
11 H 0.9804 1.0000 0.0196 0.9769 0.9769 0.0000
12 H 0.9764 1.0000 0.0236 0.9806 0.9806 -0.0000
13 H 0.9762 1.0000 0.0238 0.9700 0.9700 -0.0000
14 H 0.9963 1.0000 0.0037 0.9813 0.9813 -0.0000
15 H 0.9732 1.0000 0.0268 0.9878 0.9878 -0.0000
16 H 0.9733 1.0000 0.0267 0.9725 0.9725 -0.0000
17 H 0.9808 1.0000 0.0192 0.9803 0.9803 0.0000
18 H 0.9695 1.0000 0.0305 0.9885 0.9885 -0.0000
19 H 1.0004 1.0000 -0.0004 0.9801 0.9801 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0406 B( 0-C , 7-C ) : 1.9233 B( 0-C , 8-H ) : 0.9536
B( 1-C , 2-C ) : 1.0935 B( 1-C , 9-H ) : 0.9084 B( 1-C , 10-H ) : 0.9194
B( 2-C , 3-C ) : 1.0734 B( 2-C , 11-H ) : 0.9186 B( 2-C , 12-H ) : 0.9242
B( 3-C , 4-C ) : 1.0192 B( 3-C , 6-C ) : 1.0387 B( 3-C , 13-H ) : 0.8914
B( 4-C , 5-C ) : 2.0090 B( 4-C , 14-H ) : 0.9493 B( 5-C , 15-H ) : 0.9314
B( 5-C , 16-H ) : 0.9386 B( 6-C , 7-C ) : 1.0363 B( 6-C , 17-H ) : 0.9176
B( 6-C , 18-H ) : 0.9090 B( 7-C , 19-H ) : 0.9542
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.816 sec
Sum of individual times .... 0.731 sec ( 89.6%)
SCF preparation .... 0.398 sec ( 48.8%)
Fock matrix formation .... 0.280 sec ( 34.3%)
Startup .... 0.001 sec ( 0.4% of F)
Split-RI-J .... 0.101 sec ( 35.9% of F)
XC integration .... 0.236 sec ( 84.5% of F)
Basis function eval. .... 0.077 sec ( 32.6% of XC)
Density eval. .... 0.043 sec ( 18.1% of XC)
XC-Functional eval. .... 0.013 sec ( 5.4% of XC)
XC-Potential eval. .... 0.052 sec ( 22.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.003 sec ( 0.4%)
Total Energy calculation .... 0.002 sec ( 0.3%)
Population analysis .... 0.020 sec ( 2.5%)
Orbital Transformation .... 0.004 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.006 sec ( 0.7%)
SOSCF solution .... 0.017 sec ( 2.1%)
Finished LeanSCF after 0.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.018806272
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.402120669106
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 20
Number of basis functions ... 172
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.083663 0.111690 -0.067673
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -311.3833143975788289 Eh
Basis : AO
X Y Z
Electronic contribution: -0.980522470 1.198001356 0.627564286
Nuclear contribution : 0.906811565 -1.210590815 -0.578079088
-----------------------------------------
Total Dipole Moment : -0.073710905 -0.012589458 0.049485198
-----------------------------------------
Magnitude (a.u.) : 0.089669263
Magnitude (Debye) : 0.227921154
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.137295 0.048628 0.038361
Rotational constants in MHz : 4115.989508 1457.821527 1150.022945
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.068345 -0.011848 0.056826
x,y,z [Debye]: -0.173719 -0.030115 0.144440
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 8.8 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
Extension of the D3 dispersion coefficient model
J. Chem. Phys. 2017 147 , 034112
doi.org/10.1063/1.4993215
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
A generally applicable atomic-charge dependent London dispersion correction
J. Chem. Phys. 2019 150 , 154122
doi.org/10.1063/1.5090222
4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
Extension and evaluation of the D4 London-dispersion model for periodic systems
Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
doi.org/10.1039/D0CP00502A
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
doi.org/10.1039/D4CP01514B
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 49.700 sec (= 0.828 min)
Startup calculation ... 10.217 sec (= 0.170 min) 20.6 %
SCF iterations ... 24.918 sec (= 0.415 min) 50.1 %
Property calculations ... 0.714 sec (= 0.012 min) 1.4 %
SCF Gradient evaluation ... 13.807 sec (= 0.230 min) 27.8 %
Geometry relaxation ... 0.044 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 56 seconds 271 msec
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