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*****************
* O R C A *
*****************
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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 15:11:53 2026
* Host name: algochem-pc1
* Process ID: 83662
* Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,4}
***********************************
***************************************
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 .... 54
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 .... 69
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.3232 0.798686
2. B(C 2,C 1) 1.4509 0.499477
3. B(C 3,C 2) 1.3233 0.798167
4. B(C 4,C 3) 1.4579 0.486839
5. B(C 5,C 4) 1.3295 0.780183
6. B(C 6,C 5) 1.4575 0.487632
7. B(C 7,C 6) 1.3373 0.758204
8. B(H 8,C 0) 1.0898 0.360344
9. B(H 9,C 0) 1.0822 0.370625
10. B(H 10,C 1) 1.0802 0.373267
11. B(H 11,C 2) 1.0944 0.354293
12. B(H 12,C 3) 1.0819 0.370986
13. B(H 13,C 4) 1.0680 0.390391
14. B(H 14,C 5) 1.0939 0.354988
15. B(H 15,C 6) 1.0770 0.377649
16. B(H 16,C 7) 1.0817 0.371254
17. B(H 17,C 7) 1.0810 0.372255
18. A(C 1,C 0,H 8) 122.4022 0.368521
19. A(H 8,C 0,H 9) 115.1194 0.292191
20. A(C 1,C 0,H 9) 122.4784 0.370306
21. A(C 2,C 1,H 10) 119.8077 0.342359
22. A(C 0,C 1,C 2) 122.7758 0.436975
23. A(C 0,C 1,H 10) 117.4165 0.370759
24. A(C 1,C 2,C 3) 120.5704 0.436924
25. A(C 1,C 2,H 11) 119.6049 0.339385
26. A(C 3,C 2,H 11) 119.8247 0.367411
27. A(C 2,C 3,H 12) 117.4264 0.370327
28. A(C 2,C 3,C 4) 121.7225 0.434911
29. A(C 4,C 3,H 12) 120.8510 0.340544
30. A(C 3,C 4,C 5) 119.5581 0.433132
31. A(C 5,C 4,H 13) 120.2168 0.372128
32. A(C 3,C 4,H 13) 120.2251 0.343464
33. A(C 4,C 5,C 6) 122.6548 0.433259
34. A(C 6,C 5,H 14) 120.8040 0.338139
35. A(C 4,C 5,H 14) 116.5412 0.366101
36. A(C 5,C 6,C 7) 118.6199 0.431039
37. A(C 7,C 6,H 15) 123.0712 0.368198
38. A(C 5,C 6,H 15) 118.3089 0.341653
39. A(H 16,C 7,H 17) 124.4031 0.293771
40. A(C 6,C 7,H 17) 120.4601 0.367290
41. A(C 6,C 7,H 16) 115.1368 0.367121
42. D(H 10,C 1,C 0,H 9) -179.9938 0.046079
43. D(C 2,C 1,C 0,H 9) 0.0061 0.046079
44. D(C 2,C 1,C 0,H 8) 179.9999 0.046079
45. D(H 10,C 1,C 0,H 8) -0.0000 0.046079
46. D(H 11,C 2,C 1,C 0) 0.0028 0.016992
47. D(C 3,C 2,C 1,C 0) -179.9971 0.016992
48. D(H 11,C 2,C 1,H 10) -179.9973 0.016992
49. D(C 3,C 2,C 1,H 10) 0.0028 0.016992
50. D(H 12,C 3,C 2,H 11) -179.9977 0.046013
51. D(H 12,C 3,C 2,C 1) 0.0022 0.046013
52. D(C 4,C 3,C 2,H 11) 0.0010 0.046013
53. D(C 4,C 3,C 2,C 1) -179.9991 0.046013
54. D(H 13,C 4,C 3,C 2) 0.0024 0.016138
55. D(C 5,C 4,C 3,H 12) 0.0011 0.016138
56. D(C 5,C 4,C 3,C 2) -179.9975 0.016138
57. D(H 13,C 4,C 3,H 12) -179.9990 0.016138
58. D(H 14,C 5,C 4,H 13) -179.9983 0.043753
59. D(H 14,C 5,C 4,C 3) 0.0016 0.043753
60. D(C 6,C 5,C 4,H 13) 0.0007 0.043753
61. D(C 6,C 5,C 4,C 3) -179.9994 0.043753
62. D(H 15,C 6,C 5,H 14) -179.9974 0.016190
63. D(H 15,C 6,C 5,C 4) 0.0036 0.016190
64. D(C 7,C 6,C 5,H 14) 0.0010 0.016190
65. D(C 7,C 6,C 5,C 4) -179.9980 0.016190
66. D(H 17,C 7,C 6,H 15) -0.0018 0.041085
67. D(H 17,C 7,C 6,C 5) 179.9998 0.041085
68. D(H 16,C 7,C 6,H 15) 179.9983 0.041085
69. D(H 16,C 7,C 6,C 5) -0.0001 0.041085
-----------------------------------------------------------------
Number of atoms .... 18
Number of degrees of freedom .... 69
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 4.195854 0.166166 -0.246149
C 3.026326 -0.264837 0.197918
C 1.761930 0.263889 -0.278499
C 0.616912 -0.199564 0.196231
C -0.667676 0.313350 -0.264494
C -1.792082 -0.183548 0.241948
C -3.111611 0.278915 -0.169384
C -4.189605 -0.277625 0.393303
H 5.142052 -0.235377 0.116025
H 4.282848 0.942635 -0.994877
H 3.034814 -1.043553 0.946526
H 1.757202 1.052779 -1.037048
H 0.666846 -0.979143 0.944733
H -0.705314 1.083112 -1.003889
H -1.683539 -0.969426 0.995084
H -3.171733 1.054691 -0.914091
H -3.980743 -1.045192 1.126300
H -5.182483 0.042728 0.110374
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.929015 0.314008 -0.465154
1 C 6.0000 0 12.011 5.718927 -0.500469 0.374011
2 C 6.0000 0 12.011 3.329565 0.498678 -0.526287
3 C 6.0000 0 12.011 1.165795 -0.377121 0.370823
4 C 6.0000 0 12.011 -1.261725 0.592146 -0.499821
5 C 6.0000 0 12.011 -3.386544 -0.346855 0.457215
6 C 6.0000 0 12.011 -5.880093 0.527073 -0.320089
7 C 6.0000 0 12.011 -7.917206 -0.524635 0.743235
8 H 1.0000 0 1.008 9.717070 -0.444798 0.219255
9 H 1.0000 0 1.008 8.093410 1.781322 -1.880045
10 H 1.0000 0 1.008 5.734967 -1.972029 1.788675
11 H 1.0000 0 1.008 3.320631 1.989464 -1.959737
12 H 1.0000 0 1.008 1.260156 -1.850312 1.785287
13 H 1.0000 0 1.008 -1.332850 2.046785 -1.897075
14 H 1.0000 0 1.008 -3.181428 -1.831950 1.880436
15 H 1.0000 0 1.008 -5.993707 1.993077 -1.727382
16 H 1.0000 0 1.008 -7.522514 -1.975127 2.128399
17 H 1.0000 0 1.008 -9.793474 0.080744 0.208577
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.323160923426 0.00000000 0.00000000
C 2 1 0 1.450938174348 122.77579480 0.00000000
C 3 2 1 1.323338005361 120.57039848 180.00287261
C 4 3 2 1.457914478550 121.72252508 180.00087395
C 5 4 3 1.329541264724 119.55806238 180.00248572
C 6 5 4 1.457471379628 122.65479031 180.00057182
C 7 6 5 1.337319892772 118.61985956 180.00203800
H 1 2 3 1.089815324873 122.40218798 179.99993287
H 1 2 3 1.082157882188 122.47842077 0.00000000
H 2 1 3 1.080224325066 117.41651091 180.00004830
H 3 2 1 1.094425132883 119.60492698 0.00000000
H 4 3 2 1.081892816133 117.42644800 0.00000000
H 5 4 3 1.068014569991 120.22510405 0.00000000
H 6 5 4 1.093891972833 116.54120088 0.00000000
H 7 6 5 1.077047618682 118.30889852 0.00000000
H 8 7 6 1.081696369848 115.13682220 0.00000000
H 8 7 6 1.080963267893 120.46010552 179.99982787
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.500411776382 0.00000000 0.00000000
C 2 1 0 2.741875786770 122.77579480 0.00000000
C 3 2 1 2.500746412742 120.57039848 180.00287261
C 4 3 2 2.755059091138 121.72252508 180.00087395
C 5 4 3 2.512468874076 119.55806238 180.00248572
C 6 5 4 2.754221755525 122.65479031 180.00057182
C 7 6 5 2.527168350785 118.61985956 180.00203800
H 1 2 3 2.059452500561 122.40218798 179.99993287
H 1 2 3 2.044982030999 122.47842077 0.00000000
H 2 1 3 2.041328137574 117.41651091 180.00004830
H 3 2 1 2.068163775228 119.60492698 0.00000000
H 4 3 2 2.044481128749 117.42644800 0.00000000
H 5 4 3 2.018255044321 120.22510405 0.00000000
H 6 5 4 2.067156248750 116.54120088 0.00000000
H 7 6 5 2.035325032501 118.30889852 0.00000000
H 8 7 6 2.044109899069 115.13682220 0.00000000
H 8 7 6 2.042724537146 120.46010552 179.99982787
---------------------
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
---------------------------------
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
************************************************************
* 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 ... 18
Number of basis functions ... 162
Number of shells ... 78
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 ... 502
# of shells in Aux-J ... 170
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 = 78
=> 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 ... 3081
Shell pairs after pre-screening ... 2614
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6728
la=0 lb=0: 861 shell pairs
la=1 lb=0: 979 shell pairs
la=1 lb=1: 295 shell pairs
la=2 lb=0: 285 shell pairs
la=2 lb=1: 166 shell pairs
la=2 lb=2: 28 shell pairs
Checking whether 4 symmetric matrices of dimension 162 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.66
MB left = 4089.34
MB needed = 0.40
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 301.297277279091 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.830e-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 ... 80646
Total number of batches ... 1269
Average number of points per batch ... 63
Average number of grid points per atom ... 4480
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: 20.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 502
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 58
Basis Dimension Dim .... 162
Nuclear Repulsion ENuc .... 301.2972772791 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 = 57.996684167
EX = -43.802774538
EC = -1.865824354
EX+EC = -45.668598892
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 9.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -309.9636887923873019 0.00e+00 8.97e-03 6.01e-02 1.20e-01 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization
Will do a full diagonalization
2 -310.0478421879595317 -8.42e-02 7.10e-03 3.65e-02 6.25e-02 0.700 0.1
***Turning on AO-DIIS***
3 -310.0821034876913700 -3.43e-02 2.75e-03 1.08e-02 2.22e-02 0.700 0.1
4 -310.1013441213527813 -1.92e-02 4.09e-03 1.68e-02 1.02e-02 0.000 0.1
5 -310.1429250976260619 -4.16e-02 9.96e-04 4.76e-03 4.29e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -310.1431783391567478 -2.53e-04 3.72e-04 1.66e-03 1.22e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -310.1431959248916428 -1.76e-05 2.41e-04 1.22e-03 3.23e-04 0.1
8 -310.1431902412638237 5.68e-06 1.22e-04 9.40e-04 6.63e-04 0.1
9 -310.1431983255322393 -8.08e-06 8.80e-05 5.13e-04 1.25e-04 0.1
10 -310.1431975256941769 8.00e-07 4.99e-05 3.76e-04 1.78e-04 0.1
11 -310.1431985987496773 -1.07e-06 3.26e-05 1.94e-04 3.58e-05 0.1
12 -310.1431985150301216 8.37e-08 1.98e-05 1.22e-04 5.74e-05 0.1
13 -310.1431986440912851 -1.29e-07 1.34e-05 8.56e-05 2.04e-05 0.1
14 -310.1431986117125916 3.24e-08 9.24e-06 6.76e-05 4.00e-05 0.1
15 -310.1431986525734601 -4.09e-08 2.10e-06 1.36e-05 2.69e-06 0.1
16 -310.1431986556946185 -3.12e-09 1.29e-06 9.66e-06 4.38e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 16 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.14319865361199 Eh -8439.42549 eV
Components:
Nuclear Repulsion : 301.29727727909074 Eh 8198.71573 eV
Electronic Energy : -611.44047593270273 Eh -16638.14122 eV
One Electron Energy: -1012.89882716573800 Eh -27562.37833 eV
Two Electron Energy: 401.45835123303527 Eh 10924.23711 eV
Virial components:
Potential Energy : -617.27120590949266 Eh -16796.80345 eV
Kinetic Energy : 307.12800725588062 Eh 8357.37796 eV
Virial Ratio : 2.00981737688032
DFT components:
N(Alpha) : 29.000004823070 electrons
N(Beta) : 29.000004823070 electrons
N(Total) : 58.000009646139 electrons
E(X) : -44.737458702215 Eh
E(C) : -1.886030066317 Eh
E(XC) : -46.623488768532 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.1212e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.6591e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.2894e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2186e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.3792e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.4669e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.900932 -269.4180
1 2.0000 -9.897619 -269.3279
2 2.0000 -9.897368 -269.3211
3 2.0000 -9.896827 -269.3063
4 2.0000 -9.896333 -269.2929
5 2.0000 -9.895891 -269.2809
6 2.0000 -9.892622 -269.1919
7 2.0000 -9.888926 -269.0913
8 2.0000 -0.749316 -20.3899
9 2.0000 -0.723875 -19.6976
10 2.0000 -0.685335 -18.6489
11 2.0000 -0.641069 -17.4444
12 2.0000 -0.554209 -15.0808
13 2.0000 -0.511187 -13.9101
14 2.0000 -0.501304 -13.6412
15 2.0000 -0.490162 -13.3380
16 2.0000 -0.438190 -11.9238
17 2.0000 -0.420814 -11.4509
18 2.0000 -0.401947 -10.9375
19 2.0000 -0.368556 -10.0289
20 2.0000 -0.349298 -9.5049
21 2.0000 -0.336777 -9.1642
22 2.0000 -0.329221 -8.9586
23 2.0000 -0.317944 -8.6517
24 2.0000 -0.315388 -8.5822
25 2.0000 -0.301210 -8.1964
26 2.0000 -0.287384 -7.8201
27 2.0000 -0.240305 -6.5390
28 2.0000 -0.184456 -5.0193
29 0.0000 -0.081148 -2.2082
30 0.0000 -0.019383 -0.5274
31 0.0000 0.031466 0.8562
32 0.0000 0.037393 1.0175
33 0.0000 0.048897 1.3306
34 0.0000 0.065820 1.7911
35 0.0000 0.069854 1.9008
36 0.0000 0.072788 1.9807
37 0.0000 0.090427 2.4606
38 0.0000 0.103768 2.8237
39 0.0000 0.111764 3.0413
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.040618
1 C : -0.000146
2 C : 0.007087
3 C : 0.010504
4 C : 0.018917
5 C : -0.002980
6 C : -0.007390
7 C : -0.006114
8 H : 0.024236
9 H : 0.015646
10 H : -0.007687
11 H : -0.008750
12 H : -0.013037
13 H : -0.019930
14 H : -0.008127
15 H : -0.006831
16 H : 0.021051
17 H : 0.024167
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.114969 s : 3.114969
pz : 0.969301 p : 2.901349
px : 0.966823
py : 0.965225
dz2 : 0.002791 d : 0.024299
dxz : 0.005771
dyz : 0.003159
dx2y2 : 0.006545
dxy : 0.006033
1 C s : 3.136322 s : 3.136322
pz : 0.938002 p : 2.828948
px : 0.956562
py : 0.934384
dz2 : 0.004020 d : 0.034876
dxz : 0.008834
dyz : 0.004110
dx2y2 : 0.008963
dxy : 0.008948
2 C s : 3.168474 s : 3.168474
pz : 0.932993 p : 2.790606
px : 0.929729
py : 0.927884
dz2 : 0.004001 d : 0.033833
dxz : 0.008610
dyz : 0.004051
dx2y2 : 0.008421
dxy : 0.008750
3 C s : 3.168028 s : 3.168028
pz : 0.931173 p : 2.787358
px : 0.930343
py : 0.925843
dz2 : 0.003944 d : 0.034110
dxz : 0.008723
dyz : 0.004022
dx2y2 : 0.008603
dxy : 0.008818
4 C s : 3.167830 s : 3.167830
pz : 0.926536 p : 2.779742
px : 0.932292
py : 0.920914
dz2 : 0.003985 d : 0.033511
dxz : 0.008404
dyz : 0.004222
dx2y2 : 0.008380
dxy : 0.008520
5 C s : 3.165484 s : 3.165484
pz : 0.942125 p : 2.803686
px : 0.924137
py : 0.937423
dz2 : 0.003975 d : 0.033810
dxz : 0.008605
dyz : 0.003954
dx2y2 : 0.008563
dxy : 0.008714
6 C s : 3.156069 s : 3.156069
pz : 0.929400 p : 2.817543
px : 0.962298
py : 0.925844
dz2 : 0.004296 d : 0.033778
dxz : 0.008084
dyz : 0.004443
dx2y2 : 0.008728
dxy : 0.008228
7 C s : 3.111018 s : 3.111018
pz : 0.968641 p : 2.871229
px : 0.938443
py : 0.964144
dz2 : 0.003158 d : 0.023867
dxz : 0.005348
dyz : 0.003170
dx2y2 : 0.006629
dxy : 0.005562
8 H s : 0.951914 s : 0.951914
pz : 0.005994 p : 0.023850
px : 0.011645
py : 0.006212
9 H s : 0.960068 s : 0.960068
pz : 0.009581 p : 0.024286
px : 0.004801
py : 0.009904
10 H s : 0.984028 s : 0.984028
pz : 0.009607 p : 0.023659
px : 0.004072
py : 0.009979
11 H s : 0.985786 s : 0.985786
pz : 0.009441 p : 0.022964
px : 0.003723
py : 0.009799
12 H s : 0.989319 s : 0.989319
pz : 0.009669 p : 0.023718
px : 0.004003
py : 0.010046
13 H s : 0.995668 s : 0.995668
pz : 0.009898 p : 0.024262
px : 0.004090
py : 0.010274
14 H s : 0.985068 s : 0.985068
pz : 0.009422 p : 0.023059
px : 0.003827
py : 0.009810
15 H s : 0.983388 s : 0.983388
pz : 0.009556 p : 0.023443
px : 0.003927
py : 0.009959
16 H s : 0.954370 s : 0.954370
pz : 0.009603 p : 0.024579
px : 0.004980
py : 0.009995
17 H s : 0.951506 s : 0.951506
pz : 0.005611 p : 0.024327
px : 0.012961
py : 0.005755
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.052814
1 C : -0.033033
2 C : -0.028445
3 C : -0.025811
4 C : -0.025707
5 C : -0.027676
6 C : -0.026967
7 C : -0.047685
8 H : 0.025063
9 H : 0.020998
10 H : 0.029800
11 H : 0.030375
12 H : 0.028346
13 H : 0.025096
14 H : 0.029825
15 H : 0.027419
16 H : 0.025755
17 H : 0.025463
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.882622 s : 2.882622
pz : 1.017296 p : 3.101825
px : 1.064924
py : 1.019605
dz2 : 0.007689 d : 0.068366
dxz : 0.015574
dyz : 0.009202
dx2y2 : 0.019496
dxy : 0.016405
1 C s : 2.863610 s : 2.863610
pz : 1.001429 p : 3.075032
px : 1.069163
py : 1.004440
dz2 : 0.010386 d : 0.094391
dxz : 0.023336
dyz : 0.011150
dx2y2 : 0.025589
dxy : 0.023931
2 C s : 2.864748 s : 2.864748
pz : 1.005927 p : 3.071762
px : 1.057395
py : 1.008441
dz2 : 0.010274 d : 0.091934
dxz : 0.022639
dyz : 0.011117
dx2y2 : 0.024587
dxy : 0.023318
3 C s : 2.862116 s : 2.862116
pz : 1.005984 p : 3.070916
px : 1.056354
py : 1.008578
dz2 : 0.010298 d : 0.092779
dxz : 0.022830
dyz : 0.011143
dx2y2 : 0.025108
dxy : 0.023398
4 C s : 2.860026 s : 2.860026
pz : 1.008915 p : 3.074096
px : 1.053594
py : 1.011587
dz2 : 0.010267 d : 0.091585
dxz : 0.022394
dyz : 0.011613
dx2y2 : 0.024290
dxy : 0.023021
5 C s : 2.868235 s : 2.868235
pz : 1.005275 p : 3.068129
px : 1.054893
py : 1.007961
dz2 : 0.010351 d : 0.091313
dxz : 0.022192
dyz : 0.010939
dx2y2 : 0.025070
dxy : 0.022762
6 C s : 2.869362 s : 2.869362
pz : 1.001448 p : 3.066523
px : 1.060222
py : 1.004853
dz2 : 0.010625 d : 0.091082
dxz : 0.021822
dyz : 0.011881
dx2y2 : 0.024270
dxy : 0.022483
7 C s : 2.885918 s : 2.885918
pz : 1.016378 p : 3.095206
px : 1.060142
py : 1.018686
dz2 : 0.008246 d : 0.066562
dxz : 0.014458
dyz : 0.009450
dx2y2 : 0.019281
dxy : 0.015128
8 H s : 0.906038 s : 0.906038
pz : 0.017420 p : 0.068899
px : 0.033418
py : 0.018060
9 H s : 0.908598 s : 0.908598
pz : 0.028755 p : 0.070404
px : 0.011911
py : 0.029739
10 H s : 0.901558 s : 0.901558
pz : 0.027785 p : 0.068642
px : 0.011932
py : 0.028924
11 H s : 0.902618 s : 0.902618
pz : 0.027488 p : 0.067007
px : 0.010917
py : 0.028602
12 H s : 0.902182 s : 0.902182
pz : 0.028261 p : 0.069473
px : 0.011783
py : 0.029428
13 H s : 0.902943 s : 0.902943
pz : 0.029066 p : 0.071961
px : 0.012679
py : 0.030216
14 H s : 0.902827 s : 0.902827
pz : 0.027423 p : 0.067348
px : 0.011294
py : 0.028632
15 H s : 0.903295 s : 0.903295
pz : 0.027866 p : 0.069287
px : 0.012344
py : 0.029076
16 H s : 0.902837 s : 0.902837
pz : 0.028454 p : 0.071408
px : 0.013275
py : 0.029679
17 H s : 0.903214 s : 0.903214
pz : 0.016641 p : 0.071323
px : 0.037582
py : 0.017100
*****************************
* 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 6.0406 6.0000 -0.0406 3.9255 3.9255 -0.0000
1 C 6.0001 6.0000 -0.0001 4.0206 4.0206 0.0000
2 C 5.9929 6.0000 0.0071 3.8625 3.8625 0.0000
3 C 5.9895 6.0000 0.0105 3.8670 3.8670 -0.0000
4 C 5.9811 6.0000 0.0189 3.8607 3.8607 -0.0000
5 C 6.0030 6.0000 -0.0030 3.8817 3.8817 0.0000
6 C 6.0074 6.0000 -0.0074 3.9940 3.9940 -0.0000
7 C 6.0061 6.0000 -0.0061 3.9014 3.9014 -0.0000
8 H 0.9758 1.0000 0.0242 0.9725 0.9725 -0.0000
9 H 0.9844 1.0000 0.0156 0.9824 0.9824 -0.0000
10 H 1.0077 1.0000 -0.0077 0.9854 0.9854 0.0000
11 H 1.0087 1.0000 -0.0087 0.9934 0.9934 0.0000
12 H 1.0130 1.0000 -0.0130 0.9948 0.9948 -0.0000
13 H 1.0199 1.0000 -0.0199 0.9944 0.9944 -0.0000
14 H 1.0081 1.0000 -0.0081 0.9939 0.9939 -0.0000
15 H 1.0068 1.0000 -0.0068 0.9853 0.9853 -0.0000
16 H 0.9789 1.0000 0.0211 0.9839 0.9839 -0.0000
17 H 0.9758 1.0000 0.0242 0.9747 0.9747 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8759 B( 0-C , 3-C ) : 0.1092 B( 0-C , 8-H ) : 0.9410
B( 0-C , 9-H ) : 0.9494 B( 1-C , 2-C ) : 1.1158 B( 1-C , 10-H ) : 0.9643
B( 2-C , 3-C ) : 1.6643 B( 2-C , 11-H ) : 0.9714 B( 3-C , 4-C ) : 1.1022
B( 3-C , 12-H ) : 0.9753 B( 4-C , 5-C ) : 1.6665 B( 4-C , 7-C ) : 0.1104
B( 4-C , 13-H ) : 0.9832 B( 5-C , 6-C ) : 1.1180 B( 5-C , 14-H ) : 0.9637
B( 6-C , 7-C ) : 1.8550 B( 6-C , 15-H ) : 0.9724 B( 7-C , 16-H ) : 0.9412
B( 7-C , 17-H ) : 0.9432
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.814 sec
Sum of individual times .... 1.751 sec ( 96.5%)
SCF preparation .... 0.494 sec ( 27.2%)
Fock matrix formation .... 1.097 sec ( 60.5%)
Startup .... 0.002 sec ( 0.2% of F)
Split-RI-J .... 0.350 sec ( 31.9% of F)
XC integration .... 0.739 sec ( 67.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.229 sec ( 31.0% of XC)
Density eval. .... 0.108 sec ( 14.6% of XC)
XC-Functional eval. .... 0.048 sec ( 6.4% of XC)
XC-Potential eval. .... 0.145 sec ( 19.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.016 sec ( 0.9%)
Total Energy calculation .... 0.010 sec ( 0.5%)
Population analysis .... 0.006 sec ( 0.3%)
Orbital Transformation .... 0.012 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.056 sec ( 3.1%)
SOSCF solution .... 0.059 sec ( 3.3%)
Finished LeanSCF after 1.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.014190532
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.157389185212
------------------------- --------------------
************************************************************
* 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 : 0.000314545 0.000027444 -0.000034355
2 C : 0.000240237 -0.000054089 0.000045923
3 C : 0.000144743 0.000045457 -0.000047392
4 C : 0.000022461 -0.000052849 0.000050250
5 C : -0.000018779 0.000073320 -0.000070049
6 C : -0.000149819 -0.000037799 0.000040152
7 C : -0.000248660 0.000047277 -0.000039167
8 C : -0.000302922 -0.000050342 0.000056109
9 H : 0.000060734 -0.000002523 0.000000888
10 H : 0.000069125 0.000009955 -0.000011322
11 H : 0.000063556 -0.000020766 0.000018357
12 H : 0.000028928 0.000029259 -0.000028874
13 H : 0.000010257 -0.000031865 0.000030384
14 H : -0.000008226 0.000037003 -0.000035382
15 H : -0.000030833 -0.000025247 0.000025065
16 H : -0.000063121 0.000020554 -0.000018170
17 H : -0.000072113 -0.000012747 0.000014092
18 H : -0.000060113 -0.000002042 0.000003491
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 ... 0.0006563425
RMS gradient ... 0.0000893169
MAX gradient ... 0.0003145447
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.031150969 -0.004769779 0.005367593
2 C : 0.019037194 -0.008785164 0.007962341
3 C : -0.039710781 -0.000131336 0.001134115
4 C : 0.041616000 -0.011696114 0.010187784
5 C : -0.037704332 0.019863395 -0.018145799
6 C : 0.032060695 -0.005047338 0.004035271
7 C : -0.020287665 0.018068005 -0.016859202
8 C : 0.003548048 -0.005359016 0.005064069
9 H : -0.006189533 0.003820274 -0.003517442
10 H : 0.000820941 -0.010468798 0.010052235
11 H : 0.006376542 0.011828447 -0.011534315
12 H : -0.003486573 -0.004214275 0.004144571
13 H : 0.006392218 0.010678161 -0.010430577
14 H : -0.003079428 -0.017912483 0.017308932
15 H : 0.006970049 0.005082002 -0.005060255
16 H : 0.000999513 -0.012927102 0.012410089
17 H : 0.009129261 0.010742592 -0.010567156
18 H : 0.014658822 0.001228529 -0.001552254
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000267324 0.0000311859 -0.0000211632
Norm of the Cartesian gradient ... 0.1089139567
RMS gradient ... 0.0148213122
MAX gradient ... 0.0416159998
-------
TIMINGS
-------
Total SCF gradient time .... 0.459 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.023 sec ( 4.9%)
RI-J Coulomb gradient .... 0.131 sec ( 28.5%)
XC gradient .... 0.277 sec ( 60.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 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 .... 18
Number of internal coordinates .... 69
Current Energy .... -310.157389185 Eh
Current gradient norm .... 0.108913957 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 .... 0.980317714
Lowest eigenvalues of augmented Hessian:
-0.021169071 0.016137580 0.016190404 0.016992423 0.029251499
Length of the computed step .... 0.201390212
The final length of the internal step .... 0.201390212
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0242445325
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0869185642 RMS(Int)= 1.5130020487
Iter 5: RMS(Cart)= 0.0000000345 RMS(Int)= 0.0000000259
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0134608715 0.0001000000 NO
MAX gradient 0.0563230516 0.0003000000 NO
RMS step 0.0242445325 0.0020000000 NO
MAX step 0.0687423466 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0364 Max(Angles) 2.68
Max(Dihed) 0.00 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) 1.3232 -0.039993 0.0258 1.3490
2. B(C 2,C 1) 1.4509 -0.003891 0.0040 1.4549
3. B(C 3,C 2) 1.3233 -0.056323 0.0364 1.3597
4. B(C 4,C 3) 1.4579 0.003511 -0.0037 1.4543
5. B(C 5,C 4) 1.3295 -0.048993 0.0324 1.3619
6. B(C 6,C 5) 1.4575 -0.000310 0.0003 1.4578
7. B(C 7,C 6) 1.3373 -0.027756 0.0188 1.3562
8. B(H 8,C 0) 1.0898 -0.007950 0.0110 1.1008
9. B(H 9,C 0) 1.0822 -0.014401 0.0195 1.1016
10. B(H 10,C 1) 1.0802 -0.016470 0.0221 1.1023
11. B(H 11,C 2) 1.0944 -0.005895 0.0083 1.1027
12. B(H 12,C 3) 1.0819 -0.014616 0.0197 1.1016
13. B(H 13,C 4) 1.0680 -0.024785 0.0319 1.0999
14. B(H 14,C 5) 1.0939 -0.006443 0.0091 1.1030
15. B(H 15,C 6) 1.0770 -0.017948 0.0238 1.1009
16. B(H 16,C 7) 1.0817 -0.013021 0.0176 1.0993
17. B(H 17,C 7) 1.0810 -0.012694 0.0171 1.0980
18. A(C 1,C 0,H 8) 122.40 0.000621 -0.12 122.28
19. A(H 8,C 0,H 9) 115.12 -0.002341 0.40 115.51
20. A(C 1,C 0,H 9) 122.48 0.001719 -0.28 122.20
21. A(C 2,C 1,H 10) 119.81 0.010576 -1.56 118.25
22. A(C 0,C 1,C 2) 122.78 -0.007868 1.07 123.84
23. A(C 0,C 1,H 10) 117.42 -0.002707 0.49 117.91
24. A(C 1,C 2,C 3) 120.57 -0.014054 1.88 122.45
25. A(C 1,C 2,H 11) 119.60 0.010659 -1.53 118.07
26. A(C 3,C 2,H 11) 119.82 0.003394 -0.35 119.47
27. A(C 2,C 3,H 12) 117.43 -0.001371 0.34 117.76
28. A(C 2,C 3,C 4) 121.72 -0.011724 1.59 123.31
29. A(C 4,C 3,H 12) 120.85 0.013095 -1.93 118.92
30. A(C 3,C 4,C 5) 119.56 -0.017284 2.32 121.88
31. A(C 5,C 4,H 13) 120.22 0.004650 -0.51 119.70
32. A(C 3,C 4,H 13) 120.23 0.012634 -1.81 118.42
33. A(C 4,C 5,C 6) 122.65 -0.008375 1.15 123.80
34. A(C 6,C 5,H 14) 120.80 0.012092 -1.81 118.99
35. A(C 4,C 5,H 14) 116.54 -0.003718 0.66 117.20
36. A(C 5,C 6,C 7) 118.62 -0.019969 2.68 121.30
37. A(C 7,C 6,H 15) 123.07 0.009982 -1.29 121.78
38. A(C 5,C 6,H 15) 118.31 0.009987 -1.39 116.92
39. A(H 16,C 7,H 17) 124.40 0.013258 -2.24 122.16
40. A(C 6,C 7,H 17) 120.46 -0.002254 0.47 120.93
41. A(C 6,C 7,H 16) 115.14 -0.011003 1.76 116.90
42. D(H 10,C 1,C 0,H 9) -179.99 0.000005 -0.00 -180.00
43. D(C 2,C 1,C 0,H 9) 0.01 0.000004 -0.00 0.00
44. D(C 2,C 1,C 0,H 8) 180.00 -0.000001 0.00 180.00
45. D(H 10,C 1,C 0,H 8) -0.00 0.000000 -0.00 -0.00
46. D(H 11,C 2,C 1,C 0) 0.00 0.000001 -0.00 0.00
47. D(C 3,C 2,C 1,C 0) -180.00 0.000001 -0.00 -180.00
48. D(H 11,C 2,C 1,H 10) -180.00 -0.000000 -0.00 -180.00
49. D(C 3,C 2,C 1,H 10) 0.00 0.000000 -0.00 0.00
50. D(H 12,C 3,C 2,H 11) -180.00 0.000002 -0.00 -180.00
51. D(H 12,C 3,C 2,C 1) 0.00 0.000002 -0.00 0.00
52. D(C 4,C 3,C 2,H 11) 0.00 0.000001 -0.00 0.00
53. D(C 4,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00
54. D(H 13,C 4,C 3,C 2) 0.00 0.000002 -0.00 -0.00
55. D(C 5,C 4,C 3,H 12) 0.00 0.000000 -0.00 0.00
56. D(C 5,C 4,C 3,C 2) -180.00 0.000002 -0.00 -180.00
57. D(H 13,C 4,C 3,H 12) -180.00 0.000000 -0.00 -180.00
58. D(H 14,C 5,C 4,H 13) -180.00 0.000002 -0.00 -180.00
59. D(H 14,C 5,C 4,C 3) 0.00 0.000002 -0.00 -0.00
60. D(C 6,C 5,C 4,H 13) 0.00 0.000001 -0.00 0.00
61. D(C 6,C 5,C 4,C 3) -180.00 0.000001 -0.00 -180.00
62. D(H 15,C 6,C 5,H 14) -180.00 -0.000001 0.00 -180.00
63. D(H 15,C 6,C 5,C 4) 0.00 0.000001 -0.00 0.00
64. D(C 7,C 6,C 5,H 14) 0.00 -0.000002 0.00 0.00
65. D(C 7,C 6,C 5,C 4) -180.00 -0.000000 0.00 -180.00
66. D(H 17,C 7,C 6,H 15) -0.00 -0.000001 0.00 -0.00
67. D(H 17,C 7,C 6,C 5) 180.00 0.000000 -0.00 180.00
68. D(H 16,C 7,C 6,H 15) 180.00 -0.000001 0.00 180.00
69. D(H 16,C 7,C 6,C 5) -0.00 -0.000000 0.00 0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.410 %)
Internal coordinates : 0.000 s ( 1.253 %)
B/P matrices and projection : 0.000 s (37.823 %)
Hessian update/contruction : 0.000 s ( 9.867 %)
Making the step : 0.000 s (29.757 %)
Converting the step to Cartesian: 0.000 s ( 3.837 %)
Storing new data : 0.000 s ( 1.801 %)
Checking convergence : 0.000 s ( 1.253 %)
Final printing : 0.000 s (12.999 %)
Total time : 0.001 s
Time for energy+gradient : 4.644 s
Time for complete geometry iter : 5.259 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 4.284732 0.192279 -0.273541
C 3.095383 -0.251193 0.183092
C 1.811226 0.257681 -0.273746
C 0.628299 -0.210320 0.206341
C -0.665376 0.284547 -0.236801
C -1.833054 -0.205621 0.264218
C -3.151489 0.259052 -0.149267
C -4.282682 -0.265548 0.384008
H 5.241961 -0.211506 0.090498
H 4.362770 0.983339 -1.036217
H 3.099761 -1.045780 0.947110
H 1.810202 1.052500 -1.038131
H 0.662189 -1.004374 0.969155
H -0.689474 1.077411 -0.998725
H -1.760780 -0.999800 1.026168
H -3.183834 1.052537 -0.911653
H -4.157108 -1.054214 1.139387
H -5.272726 0.089008 0.068114
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 8.096970 0.363354 -0.516917
1 C 6.0000 0 12.011 5.849425 -0.474686 0.345994
2 C 6.0000 0 12.011 3.422721 0.486946 -0.517305
3 C 6.0000 0 12.011 1.187313 -0.397447 0.389928
4 C 6.0000 0 12.011 -1.257379 0.537716 -0.447490
5 C 6.0000 0 12.011 -3.463970 -0.388567 0.499299
6 C 6.0000 0 12.011 -5.955452 0.489538 -0.282075
7 C 6.0000 0 12.011 -8.093096 -0.501812 0.725670
8 H 1.0000 0 1.008 9.905872 -0.399688 0.171017
9 H 1.0000 0 1.008 8.244441 1.858241 -1.958166
10 H 1.0000 0 1.008 5.857699 -1.976238 1.789779
11 H 1.0000 0 1.008 3.420786 1.988937 -1.961783
12 H 1.0000 0 1.008 1.251356 -1.897992 1.831438
13 H 1.0000 0 1.008 -1.302917 2.036012 -1.887317
14 H 1.0000 0 1.008 -3.327393 -1.889349 1.939177
15 H 1.0000 0 1.008 -6.016575 1.989007 -1.722775
16 H 1.0000 0 1.008 -7.855796 -1.992175 2.153130
17 H 1.0000 0 1.008 -9.964008 0.168202 0.128718
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.348974678852 0.00000000 0.00000000
C 2 1 0 1.454892553646 123.84353634 0.00000000
C 3 2 1 1.359714888391 122.45471856 180.00098800
C 4 3 2 1.454257134947 123.31228729 180.00053913
C 5 4 3 1.361894226863 121.87988349 179.99996432
C 6 5 4 1.457793799458 123.80444808 180.00032046
C 7 6 5 1.356165365943 121.30139229 180.00233289
H 1 2 3 1.100842826776 122.28460880 180.00094581
H 1 2 3 1.101608112263 122.20067098 0.00000000
H 2 1 3 1.102320801799 117.91015209 179.99874880
H 3 2 1 1.102734035033 118.07188941 0.00000000
H 4 3 2 1.101615299975 117.76338400 0.00000000
H 5 4 3 1.099882534167 118.41672186 0.00000000
H 6 5 4 1.102956533649 117.20125715 0.00000000
H 7 6 5 1.100861695740 116.92045525 0.00000000
H 8 7 6 1.099254918892 116.90148395 0.00000000
H 8 7 6 1.098037262953 120.93353136 179.99956622
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.549192704624 0.00000000 0.00000000
C 2 1 0 2.749348480672 123.84353634 0.00000000
C 3 2 1 2.569488759273 122.45471856 180.00098800
C 4 3 2 2.748147713352 123.31228729 180.00053913
C 5 4 3 2.573607112140 121.87988349 179.99996432
C 6 5 4 2.754831040703 123.80444808 180.00032046
C 7 6 5 2.562781133942 121.30139229 180.00233289
H 1 2 3 2.080291459099 122.28460880 180.00094581
H 1 2 3 2.081737639083 122.20067098 0.00000000
H 2 1 3 2.083084427125 117.91015209 179.99874880
H 3 2 1 2.083865324767 118.07188941 0.00000000
H 4 3 2 2.081751221890 117.76338400 0.00000000
H 5 4 3 2.078476769060 118.41672186 0.00000000
H 6 5 4 2.084285786215 117.20125715 0.00000000
H 7 6 5 2.080327116273 116.92045525 0.00000000
H 8 7 6 2.077290748073 116.90148395 0.00000000
H 8 7 6 2.074989711822 120.93353136 179.99956622
************************************************************
* 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 ... 18
Number of basis functions ... 162
Number of shells ... 78
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 ... 502
# of shells in Aux-J ... 170
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 = 78
=> 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 ... 3081
Shell pairs after pre-screening ... 2588
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6669
la=0 lb=0: 855 shell pairs
la=1 lb=0: 966 shell pairs
la=1 lb=1: 291 shell pairs
la=2 lb=0: 284 shell pairs
la=2 lb=1: 166 shell pairs
la=2 lb=2: 26 shell pairs
Checking whether 4 symmetric matrices of dimension 162 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.83
MB left = 4089.17
MB needed = 0.40
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 296.352923326487 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.021e-03
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 ... 80712
Total number of batches ... 1270
Average number of points per batch ... 63
Average number of grid points per atom ... 4484
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 20.6 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: 9.4 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 -310.1533968955499745 0.00e+00 1.84e-03 1.54e-02 1.59e-02 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.092) - skipping pre-diagonalization
Will do a full diagonalization
2 -310.1543400656432254 -9.43e-04 1.59e-03 1.25e-02 1.21e-02 0.700 0.1
***Turning on AO-DIIS***
3 -310.1550131685924612 -6.73e-04 1.13e-03 9.13e-03 8.53e-03 0.700 0.1
4 -310.1554699392931411 -4.57e-04 2.66e-03 2.16e-02 5.98e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -310.1565202668537609 -1.05e-03 8.50e-05 6.59e-04 4.53e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -310.1565222975701204 -2.03e-06 5.90e-05 3.93e-04 9.80e-05 0.1
7 -310.1565223048076518 -7.24e-09 3.84e-05 2.21e-04 1.36e-04 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 7 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.15652257908283 Eh -8439.78805 eV
Components:
Nuclear Repulsion : 296.35292332648743 Eh 8064.17302 eV
Electronic Energy : -606.50944590557026 Eh -16503.96107 eV
One Electron Energy: -1003.10032595399719 Eh -27295.74756 eV
Two Electron Energy: 396.59088004842692 Eh 10791.78649 eV
Virial components:
Potential Energy : -616.69990436227181 Eh -16781.25754 eV
Kinetic Energy : 306.54338178318892 Eh 8341.46949 eV
Virial Ratio : 2.01178671930503
DFT components:
N(Alpha) : 29.000003015061 electrons
N(Beta) : 29.000003015061 electrons
N(Total) : 58.000006030122 electrons
E(X) : -44.603826662515 Eh
E(C) : -1.877858806888 Eh
E(XC) : -46.481685469403 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.2375e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.2052e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.8381e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 4.5277e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.3630e-04 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.1843e-04 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013940801
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.170463379695
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000305080 0.000029503 -0.000036106
2 C : 0.000234784 -0.000050733 0.000042837
3 C : 0.000134753 0.000043397 -0.000045154
4 C : 0.000019710 -0.000052791 0.000050273
5 C : -0.000017646 0.000065685 -0.000062726
6 C : -0.000138194 -0.000038604 0.000040627
7 C : -0.000240832 0.000046186 -0.000038318
8 C : -0.000297422 -0.000044274 0.000050128
9 H : 0.000059485 -0.000001757 0.000000181
10 H : 0.000068273 0.000011235 -0.000012535
11 H : 0.000061876 -0.000021221 0.000018839
12 H : 0.000027386 0.000028946 -0.000028533
13 H : 0.000008344 -0.000032608 0.000031149
14 H : -0.000007105 0.000036171 -0.000034607
15 H : -0.000028175 -0.000026409 0.000026112
16 H : -0.000061716 0.000021099 -0.000018729
17 H : -0.000069275 -0.000012726 0.000013998
18 H : -0.000059328 -0.000001099 0.000002563
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 ... 0.0006352484
RMS gradient ... 0.0000864464
MAX gradient ... 0.0003050796
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.010175509 -0.002467668 0.002625185
2 C : 0.004885963 -0.004640901 0.004338798
3 C : -0.011878024 0.005359050 -0.004853458
4 C : 0.012360209 -0.008581161 0.007938716
5 C : -0.012646853 0.009673390 -0.008983147
6 C : 0.008469504 -0.007195838 0.006704977
7 C : -0.007775339 0.009431820 -0.008872963
8 C : -0.005214559 -0.005332641 0.005258667
9 H : 0.000773714 0.001001866 -0.000984662
10 H : 0.001865920 -0.000757518 0.000686031
11 H : 0.003421848 0.001078475 -0.001125238
12 H : -0.001105325 -0.000700501 0.000704373
13 H : 0.003280449 0.001303097 -0.001338465
14 H : -0.001206778 -0.001966471 0.001925012
15 H : 0.003752193 0.000885957 -0.000948152
16 H : 0.001077783 -0.001433698 0.001353179
17 H : 0.007466808 0.001517437 -0.001645668
18 H : 0.002647997 0.002825305 -0.002783185
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000278541 0.0000934719 0.0000309526
Norm of the Cartesian gradient ... 0.0403572268
RMS gradient ... 0.0054919230
MAX gradient ... 0.0126468526
-------
TIMINGS
-------
Total SCF gradient time .... 0.549 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.024 sec ( 4.4%)
RI-J Coulomb gradient .... 0.114 sec ( 20.8%)
XC gradient .... 0.365 sec ( 66.5%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 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 .... 18
Number of internal coordinates .... 69
Current Energy .... -310.170463380 Eh
Current gradient norm .... 0.040357227 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 .... 0.994449190
Lowest eigenvalues of augmented Hessian:
-0.003285882 0.016137581 0.016190406 0.016992423 0.029251499
Length of the computed step .... 0.105805219
The final length of the internal step .... 0.105805219
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0127374515
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0450195219 RMS(Int)= 2.1394562556
Iter 5: RMS(Cart)= 0.0000000134 RMS(Int)= 0.0000000125
done
Storing new coordinates .... done
The predicted energy change is .... -0.001661333
Previously predicted energy change .... -0.011013823
Actually observed energy change .... -0.013074194
Ratio of predicted to observed change .... 1.187071411
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0130741945 0.0000050000 NO
RMS gradient 0.0038712900 0.0001000000 NO
MAX gradient 0.0115051689 0.0003000000 NO
RMS step 0.0127374515 0.0020000000 NO
MAX step 0.0374532379 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0123 Max(Angles) 2.15
Max(Dihed) 0.01 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) 1.3490 -0.008164 0.0087 1.3577
2. B(C 2,C 1) 1.4549 0.004447 -0.0060 1.4489
3. B(C 3,C 2) 1.3597 -0.011505 0.0123 1.3720
4. B(C 4,C 3) 1.4543 0.008349 -0.0122 1.4420
5. B(C 5,C 4) 1.3619 -0.009535 0.0105 1.3724
6. B(C 6,C 5) 1.4578 0.005759 -0.0083 1.4495
7. B(C 7,C 6) 1.3562 -0.003380 0.0043 1.3604
8. B(H 8,C 0) 1.1008 -0.000020 0.0006 1.1014
9. B(H 9,C 0) 1.1016 -0.000888 0.0026 1.1042
10. B(H 10,C 1) 1.1023 -0.001543 0.0040 1.1063
11. B(H 11,C 2) 1.1027 -0.000993 0.0024 1.1051
12. B(H 12,C 3) 1.1016 -0.001765 0.0043 1.1059
13. B(H 13,C 4) 1.0999 -0.002724 0.0065 1.1064
14. B(H 14,C 5) 1.1030 -0.001047 0.0025 1.1055
15. B(H 15,C 6) 1.1009 -0.002001 0.0049 1.1058
16. B(H 16,C 7) 1.0993 -0.001368 0.0034 1.1027
17. B(H 17,C 7) 1.0980 -0.000674 0.0021 1.1001
18. A(C 1,C 0,H 8) 122.28 0.000880 -0.23 122.06
19. A(H 8,C 0,H 9) 115.51 -0.002453 0.60 116.12
20. A(C 1,C 0,H 9) 122.20 0.001573 -0.38 121.82
21. A(C 2,C 1,H 10) 118.25 0.005139 -1.15 117.10
22. A(C 0,C 1,C 2) 123.84 -0.003136 0.65 124.50
23. A(C 0,C 1,H 10) 117.91 -0.002003 0.49 118.40
24. A(C 1,C 2,C 3) 122.45 -0.006020 1.22 123.67
25. A(C 1,C 2,H 11) 118.07 0.004162 -0.91 117.16
26. A(C 3,C 2,H 11) 119.47 0.001857 -0.31 119.16
27. A(C 2,C 3,H 12) 117.76 -0.001114 0.33 118.09
28. A(C 2,C 3,C 4) 123.31 -0.004718 0.98 124.29
29. A(C 4,C 3,H 12) 118.92 0.005832 -1.30 117.62
30. A(C 3,C 4,C 5) 121.88 -0.008135 1.64 123.52
31. A(C 5,C 4,H 13) 119.70 0.002751 -0.48 119.22
32. A(C 3,C 4,H 13) 118.42 0.005384 -1.16 117.26
33. A(C 4,C 5,C 6) 123.80 -0.002905 0.62 124.43
34. A(C 6,C 5,H 14) 118.99 0.005443 -1.24 117.75
35. A(C 4,C 5,H 14) 117.20 -0.002538 0.62 117.82
36. A(C 5,C 6,C 7) 121.30 -0.009837 1.97 123.28
37. A(C 7,C 6,H 15) 121.78 0.005980 -1.18 120.60
38. A(C 5,C 6,H 15) 116.92 0.003858 -0.80 116.12
39. A(H 16,C 7,H 17) 122.16 0.008580 -2.15 120.02
40. A(C 6,C 7,H 17) 120.93 -0.001218 0.41 121.34
41. A(C 6,C 7,H 16) 116.90 -0.007362 1.74 118.64
42. D(H 10,C 1,C 0,H 9) -180.00 0.000003 -0.00 -180.00
43. D(C 2,C 1,C 0,H 9) 0.00 0.000003 -0.00 -0.00
44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 -0.00 -180.00
45. D(H 10,C 1,C 0,H 8) -0.00 0.000000 0.00 -0.00
46. D(H 11,C 2,C 1,C 0) 0.00 0.000001 -0.00 -0.00
47. D(C 3,C 2,C 1,C 0) -180.00 0.000001 -0.00 -180.00
48. D(H 11,C 2,C 1,H 10) -180.00 0.000001 -0.00 -180.00
49. D(C 3,C 2,C 1,H 10) 0.00 0.000001 -0.00 -0.00
50. D(H 12,C 3,C 2,H 11) 180.00 0.000001 -0.00 180.00
51. D(H 12,C 3,C 2,C 1) 0.00 0.000001 -0.00 -0.00
52. D(C 4,C 3,C 2,H 11) 0.00 0.000001 -0.00 -0.00
53. D(C 4,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00
54. D(H 13,C 4,C 3,C 2) -0.00 0.000001 -0.00 -0.00
55. D(C 5,C 4,C 3,H 12) 0.00 0.000002 -0.01 -0.01
56. D(C 5,C 4,C 3,C 2) 180.00 0.000002 -0.01 179.99
57. D(H 13,C 4,C 3,H 12) -180.00 0.000001 -0.00 -180.00
58. D(H 14,C 5,C 4,H 13) 180.00 0.000002 -0.00 180.00
59. D(H 14,C 5,C 4,C 3) -0.00 0.000002 -0.00 -0.00
60. D(C 6,C 5,C 4,H 13) 0.00 0.000002 -0.00 -0.00
61. D(C 6,C 5,C 4,C 3) -180.00 0.000001 -0.00 -180.00
62. D(H 15,C 6,C 5,H 14) -180.00 0.000002 -0.01 -180.00
63. D(H 15,C 6,C 5,C 4) 0.00 0.000002 -0.01 -0.01
64. D(C 7,C 6,C 5,H 14) 0.00 0.000002 -0.01 -0.00
65. D(C 7,C 6,C 5,C 4) -180.00 0.000002 -0.01 -180.01
66. D(H 17,C 7,C 6,H 15) -0.00 -0.000000 0.00 -0.00
67. D(H 17,C 7,C 6,C 5) 180.00 -0.000000 0.00 180.00
68. D(H 16,C 7,C 6,H 15) 180.00 0.000003 -0.01 179.99
69. D(H 16,C 7,C 6,C 5) 0.00 0.000003 -0.00 -0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.452 %)
Internal coordinates : 0.000 s ( 0.479 %)
B/P matrices and projection : 0.003 s (69.848 %)
Hessian update/contruction : 0.000 s ( 7.099 %)
Making the step : 0.000 s (12.231 %)
Converting the step to Cartesian: 0.000 s ( 1.489 %)
Storing new data : 0.000 s ( 0.744 %)
Checking convergence : 0.000 s ( 0.718 %)
Final printing : 0.000 s ( 6.940 %)
Total time : 0.004 s
Time for energy+gradient : 4.228 s
Time for complete geometry iter : 4.749 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 4.314366 0.212123 -0.293502
C 3.121616 -0.239930 0.171657
C 1.830712 0.250229 -0.267068
C 0.634896 -0.219139 0.214794
C -0.656855 0.258859 -0.212176
C -1.843877 -0.222374 0.280703
C -3.152362 0.243390 -0.134055
C -4.315072 -0.250830 0.370509
H 5.273565 -0.189987 0.068935
H 4.378007 1.005784 -1.058617
H 3.123845 -1.037258 0.938582
H 1.827221 1.046696 -1.033141
H 0.659068 -1.016298 0.980959
H -0.673986 1.056402 -0.978784
H -1.799709 -1.019118 1.045747
H -3.165113 1.040576 -0.900230
H -4.264681 -1.045574 1.133259
H -5.291642 0.126451 0.032440
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 8.152970 0.400855 -0.554639
1 C 6.0000 0 12.011 5.899000 -0.453402 0.324385
2 C 6.0000 0 12.011 3.459543 0.472864 -0.504685
3 C 6.0000 0 12.011 1.199780 -0.414114 0.405902
4 C 6.0000 0 12.011 -1.241276 0.489172 -0.400955
5 C 6.0000 0 12.011 -3.484422 -0.420227 0.530451
6 C 6.0000 0 12.011 -5.957100 0.459940 -0.253328
7 C 6.0000 0 12.011 -8.154304 -0.474000 0.700160
8 H 1.0000 0 1.008 9.965594 -0.359024 0.130268
9 H 1.0000 0 1.008 8.273233 1.900656 -2.000497
10 H 1.0000 0 1.008 5.903211 -1.960134 1.773663
11 H 1.0000 0 1.008 3.452947 1.977968 -1.952353
12 H 1.0000 0 1.008 1.245459 -1.920525 1.853744
13 H 1.0000 0 1.008 -1.273649 1.996311 -1.849633
14 H 1.0000 0 1.008 -3.400957 -1.925854 1.976175
15 H 1.0000 0 1.008 -5.981197 1.966403 -1.701188
16 H 1.0000 0 1.008 -8.059079 -1.975848 2.141549
17 H 1.0000 0 1.008 -9.999754 0.238958 0.061302
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.357710374552 0.00000000 0.00000000
C 2 1 0 1.448851339003 124.49580620 0.00000000
C 3 2 1 1.372032252335 123.67418394 179.99884664
C 4 3 2 1.442014477920 124.28832437 179.99877792
C 5 4 3 1.372419777792 123.51920874 179.99378957
C 6 5 4 1.449514895723 124.42516273 179.99922704
C 7 6 5 1.360416557300 123.27513969 179.99319094
H 1 2 3 1.101415879384 122.05760561 180.00064952
H 1 2 3 1.104240911590 121.82484035 0.00000000
H 2 1 3 1.106305280784 118.40484643 179.99904974
H 3 2 1 1.105097035688 117.16491538 0.00000000
H 4 3 2 1.105917930629 118.08924878 0.00000000
H 5 4 3 1.106370959612 117.25723727 0.00000000
H 6 5 4 1.105460933192 117.82065237 0.00000000
H 7 6 5 1.105753782117 116.12490157 0.00000000
H 8 7 6 1.102698767412 118.64108953 0.00000000
H 8 7 6 1.100145326465 121.33983834 179.99990950
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.565700777088 0.00000000 0.00000000
C 2 1 0 2.737932239481 124.49580620 0.00000000
C 3 2 1 2.592765203820 123.67418394 179.99884664
C 4 3 2 2.725012444418 124.28832437 179.99877792
C 5 4 3 2.593497520805 123.51920874 179.99378957
C 6 5 4 2.739186179955 124.42516273 179.99922704
C 7 6 5 2.570814721348 123.27513969 179.99319094
H 1 2 3 2.081374371587 122.05760561 180.00064952
H 1 2 3 2.086712908777 121.82484035 0.00000000
H 2 1 3 2.090614001193 118.40484643 179.99904974
H 3 2 1 2.088330748858 117.16491538 0.00000000
H 4 3 2 2.089882015482 118.08924878 0.00000000
H 5 4 3 2.090738116190 117.25723727 0.00000000
H 6 5 4 2.089018415483 117.82065237 0.00000000
H 7 6 5 2.089571819749 116.12490157 0.00000000
H 8 7 6 2.083798678622 118.64108953 0.00000000
H 8 7 6 2.078973374531 121.33983834 179.99990950
************************************************************
* 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 ... 18
Number of basis functions ... 162
Number of shells ... 78
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 ... 502
# of shells in Aux-J ... 170
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 = 78
=> 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 ... 3081
Shell pairs after pre-screening ... 2576
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6649
la=0 lb=0: 849 shell pairs
la=1 lb=0: 962 shell pairs
la=1 lb=1: 289 shell pairs
la=2 lb=0: 284 shell pairs
la=2 lb=1: 166 shell pairs
la=2 lb=2: 26 shell pairs
Checking whether 4 symmetric matrices of dimension 162 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.82
MB left = 4089.18
MB needed = 0.40
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.239957083198 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.041e-03
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 ... 80726
Total number of batches ... 1271
Average number of points per batch ... 63
Average number of grid points per atom ... 4485
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: 20.6 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: 9.4 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 -310.1575207320018990 0.00e+00 6.53e-04 5.06e-03 1.27e-02 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.088) - skipping pre-diagonalization
Will do a full diagonalization
2 -310.1578510315929407 -3.30e-04 6.07e-04 4.72e-03 9.72e-03 0.700 0.1
***Turning on AO-DIIS***
3 -310.1581000946489439 -2.49e-04 4.38e-04 3.34e-03 6.85e-03 0.700 0.1
4 -310.1582727813306519 -1.73e-04 1.04e-03 7.84e-03 4.81e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -310.1586743853963526 -4.02e-04 2.74e-05 1.67e-04 1.03e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -310.1586746764726286 -2.91e-07 3.07e-05 1.63e-04 7.68e-05 0.1
7 -310.1586747493947769 -7.29e-08 2.19e-05 1.20e-04 5.93e-05 0.1
8 -310.1586747532817299 -3.89e-09 1.75e-05 9.52e-05 7.06e-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 : -310.15867480085103 Eh -8439.84661 eV
Components:
Nuclear Repulsion : 295.23995708319774 Eh 8033.88767 eV
Electronic Energy : -605.39863188404865 Eh -16473.73428 eV
One Electron Energy: -1000.85686343438374 Eh -27234.69984 eV
Two Electron Energy: 395.45823155033503 Eh 10760.96556 eV
Virial components:
Potential Energy : -616.59801314103458 Eh -16778.48494 eV
Kinetic Energy : 306.43933834018355 Eh 8338.63832 eV
Virial Ratio : 2.01213726827898
DFT components:
N(Alpha) : 29.000014234179 electrons
N(Beta) : 29.000014234179 electrons
N(Total) : 58.000028468358 electrons
E(X) : -44.580959919737 Eh
E(C) : -1.876378883473 Eh
E(XC) : -46.457338803210 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.8870e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.5199e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7460e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0297e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.0647e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3235e-04 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: 9.1 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013869110
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.172543911051
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000301329 0.000031619 -0.000038070
2 C : 0.000234623 -0.000048291 0.000040497
3 C : 0.000131073 0.000042106 -0.000043824
4 C : 0.000020055 -0.000053389 0.000050860
5 C : -0.000019072 0.000060250 -0.000057440
6 C : -0.000132990 -0.000039536 0.000041406
7 C : -0.000237956 0.000045765 -0.000037973
8 C : -0.000297330 -0.000039491 0.000045490
9 H : 0.000059112 -0.000001233 -0.000000316
10 H : 0.000067867 0.000011774 -0.000013050
11 H : 0.000061541 -0.000020828 0.000018474
12 H : 0.000027330 0.000028330 -0.000027946
13 H : 0.000007409 -0.000032769 0.000031337
14 H : -0.000006726 0.000034685 -0.000033183
15 H : -0.000027597 -0.000026997 0.000026664
16 H : -0.000061415 0.000020696 -0.000018342
17 H : -0.000068200 -0.000012427 0.000013672
18 H : -0.000059052 -0.000000262 0.000001744
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 ... 0.0006280257
RMS gradient ... 0.0000854635
MAX gradient ... 0.0003013291
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.001656786 -0.000743349 0.000755206
2 C : -0.000745569 -0.001899060 0.001845737
3 C : -0.001270115 0.003389026 -0.003228274
4 C : 0.000241296 -0.003662300 0.003516637
5 C : -0.001284378 0.003432580 -0.003267368
6 C : -0.000497280 -0.003628548 0.003503831
7 C : -0.001517753 0.003511723 -0.003336033
8 C : -0.006332516 -0.003119725 0.003164874
9 H : 0.001158760 0.000521611 -0.000533016
10 H : 0.001436088 0.000599445 -0.000611403
11 H : 0.001320958 -0.000530286 0.000473961
12 H : 0.000207644 0.000010090 -0.000013169
13 H : 0.000981349 -0.000302129 0.000262780
14 H : 0.000252797 0.000571915 -0.000554534
15 H : 0.001382131 -0.000027256 -0.000012949
16 H : 0.001366170 0.000394932 -0.000413582
17 H : 0.004318523 -0.000263024 0.000139403
18 H : 0.000638681 0.001744355 -0.001692097
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000393431 0.0001404621 0.0000769393
Norm of the Cartesian gradient ... 0.0153027821
RMS gradient ... 0.0020824449
MAX gradient ... 0.0063325162
-------
TIMINGS
-------
Total SCF gradient time .... 0.570 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.029 sec ( 5.0%)
RI-J Coulomb gradient .... 0.132 sec ( 23.2%)
XC gradient .... 0.369 sec ( 64.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 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 .... 18
Number of internal coordinates .... 69
Current Energy .... -310.172543911 Eh
Current gradient norm .... 0.015302782 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 .... 0.998430737
Lowest eigenvalues of augmented Hessian:
-0.000609811 0.016137584 0.016190407 0.016992424 0.029251499
Length of the computed step .... 0.056088587
The final length of the internal step .... 0.056088587
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0067522724
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0241441076 RMS(Int)= 0.7564324245
done
Storing new coordinates .... done
The predicted energy change is .... -0.000305865
Previously predicted energy change .... -0.001661333
Actually observed energy change .... -0.002080531
Ratio of predicted to observed change .... 1.252326218
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0020805314 0.0000050000 NO
RMS gradient 0.0014226529 0.0001000000 NO
MAX gradient 0.0046877966 0.0003000000 NO
RMS step 0.0067522724 0.0020000000 NO
MAX step 0.0260494776 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0062 Max(Angles) 1.49
Max(Dihed) 0.00 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) 1.3577 0.001081 0.0011 1.3588
2. B(C 2,C 1) 1.4489 0.002631 -0.0044 1.4445
3. B(C 3,C 2) 1.3720 0.001310 0.0018 1.3738
4. B(C 4,C 3) 1.4420 0.003102 -0.0062 1.4358
5. B(C 5,C 4) 1.3724 0.001524 0.0012 1.3736
6. B(C 6,C 5) 1.4495 0.002722 -0.0050 1.4445
7. B(C 7,C 6) 1.3604 0.002366 -0.0010 1.3594
8. B(H 8,C 0) 1.1014 0.000644 -0.0008 1.1006
9. B(H 9,C 0) 1.1042 0.000936 -0.0007 1.1035
10. B(H 10,C 1) 1.1063 0.000715 -0.0000 1.1063
11. B(H 11,C 2) 1.1051 0.000015 0.0006 1.1057
12. B(H 12,C 3) 1.1059 0.000422 0.0005 1.1064
13. B(H 13,C 4) 1.1064 0.000793 0.0006 1.1069
14. B(H 14,C 5) 1.1055 0.000065 0.0005 1.1060
15. B(H 15,C 6) 1.1058 0.000557 0.0005 1.1062
16. B(H 16,C 7) 1.1027 0.000482 0.0002 1.1029
17. B(H 17,C 7) 1.1001 0.000552 -0.0001 1.1000
18. A(C 1,C 0,H 8) 122.06 0.000725 -0.22 121.84
19. A(H 8,C 0,H 9) 116.12 -0.001808 0.53 116.65
20. A(C 1,C 0,H 9) 121.82 0.001083 -0.31 121.51
21. A(C 2,C 1,H 10) 117.10 0.001739 -0.57 116.52
22. A(C 0,C 1,C 2) 124.50 -0.000720 0.26 124.76
23. A(C 0,C 1,H 10) 118.40 -0.001019 0.31 118.72
24. A(C 1,C 2,C 3) 123.67 -0.001847 0.57 124.25
25. A(C 1,C 2,H 11) 117.16 0.000706 -0.30 116.86
26. A(C 3,C 2,H 11) 119.16 0.001141 -0.27 118.89
27. A(C 2,C 3,H 12) 118.09 -0.000455 0.17 118.26
28. A(C 2,C 3,C 4) 124.29 -0.001121 0.40 124.69
29. A(C 4,C 3,H 12) 117.62 0.001576 -0.57 117.05
30. A(C 3,C 4,C 5) 123.52 -0.002908 0.84 124.36
31. A(C 5,C 4,H 13) 119.22 0.001732 -0.41 118.82
32. A(C 3,C 4,H 13) 117.26 0.001176 -0.44 116.82
33. A(C 4,C 5,C 6) 124.43 -0.000195 0.16 124.59
34. A(C 6,C 5,H 14) 117.75 0.001539 -0.56 117.19
35. A(C 4,C 5,H 14) 117.82 -0.001344 0.40 118.22
36. A(C 5,C 6,C 7) 123.28 -0.003753 1.06 124.33
37. A(C 7,C 6,H 15) 120.60 0.003312 -0.85 119.75
38. A(C 5,C 6,H 15) 116.12 0.000442 -0.20 115.92
39. A(H 16,C 7,H 17) 120.02 0.004688 -1.49 118.53
40. A(C 6,C 7,H 17) 121.34 -0.000413 0.23 121.57
41. A(C 6,C 7,H 16) 118.64 -0.004275 1.26 119.90
42. D(H 10,C 1,C 0,H 9) 180.00 0.000000 -0.00 180.00
43. D(C 2,C 1,C 0,H 9) -0.00 0.000000 -0.00 -0.00
44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 -0.00 -180.00
45. D(H 10,C 1,C 0,H 8) -0.00 -0.000000 0.00 -0.00
46. D(H 11,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00
47. D(C 3,C 2,C 1,C 0) 180.00 -0.000001 0.00 180.00
48. D(H 11,C 2,C 1,H 10) -180.00 -0.000000 0.00 -180.00
49. D(C 3,C 2,C 1,H 10) -0.00 -0.000000 0.00 0.00
50. D(H 12,C 3,C 2,H 11) 180.00 -0.000001 0.00 180.00
51. D(H 12,C 3,C 2,C 1) -0.00 -0.000000 0.00 -0.00
52. D(C 4,C 3,C 2,H 11) -0.00 -0.000000 0.00 -0.00
53. D(C 4,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00
54. D(H 13,C 4,C 3,C 2) -0.00 -0.000000 0.00 -0.00
55. D(C 5,C 4,C 3,H 12) -0.01 -0.000000 0.00 -0.00
56. D(C 5,C 4,C 3,C 2) 179.99 -0.000000 0.00 180.00
57. D(H 13,C 4,C 3,H 12) 180.00 -0.000000 0.00 180.00
58. D(H 14,C 5,C 4,H 13) 180.00 -0.000001 0.00 180.00
59. D(H 14,C 5,C 4,C 3) -0.00 -0.000001 0.00 -0.00
60. D(C 6,C 5,C 4,H 13) -0.00 -0.000000 0.00 -0.00
61. D(C 6,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00
62. D(H 15,C 6,C 5,H 14) 180.00 0.000001 -0.00 179.99
63. D(H 15,C 6,C 5,C 4) -0.01 0.000000 -0.00 -0.01
64. D(C 7,C 6,C 5,H 14) -0.00 0.000000 -0.00 -0.01
65. D(C 7,C 6,C 5,C 4) 179.99 -0.000000 -0.00 179.99
66. D(H 17,C 7,C 6,H 15) -0.00 0.000000 -0.00 -0.00
67. D(H 17,C 7,C 6,C 5) 180.00 0.000001 -0.00 180.00
68. D(H 16,C 7,C 6,H 15) 179.99 -0.000002 0.00 180.00
69. D(H 16,C 7,C 6,C 5) -0.00 -0.000002 0.00 -0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.957 %)
Internal coordinates : 0.000 s ( 0.656 %)
B/P matrices and projection : 0.003 s (72.155 %)
Hessian update/contruction : 0.000 s ( 6.482 %)
Making the step : 0.000 s (13.293 %)
Converting the step to Cartesian: 0.000 s ( 0.985 %)
Storing new data : 0.000 s ( 0.520 %)
Checking convergence : 0.000 s ( 0.520 %)
Final printing : 0.000 s ( 4.431 %)
Total time : 0.004 s
Time for energy+gradient : 4.074 s
Time for complete geometry iter : 4.714 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 4.320742 0.223942 -0.304987
C 3.131095 -0.233942 0.165636
C 1.837038 0.244724 -0.261958
C 0.640283 -0.226027 0.221247
C -0.650874 0.242689 -0.196815
C -1.843599 -0.232986 0.290895
C -3.145069 0.234898 -0.126088
C -4.322486 -0.239822 0.360105
H 5.280595 -0.176178 0.055527
H 4.371390 1.017731 -1.069867
H 3.134244 -1.031275 0.932499
H 1.827377 1.041664 -1.028317
H 0.662181 -1.023526 0.987802
H -0.668256 1.040628 -0.963821
H -1.814663 -1.030245 1.056881
H -3.149444 1.032364 -0.892724
H -4.321129 -1.034859 1.124449
H -5.289427 0.150222 0.009546
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 8.165020 0.423189 -0.576341
1 C 6.0000 0 12.011 5.916912 -0.442087 0.313007
2 C 6.0000 0 12.011 3.471499 0.462461 -0.495028
3 C 6.0000 0 12.011 1.209960 -0.427130 0.418095
4 C 6.0000 0 12.011 -1.229974 0.458615 -0.371926
5 C 6.0000 0 12.011 -3.483898 -0.440280 0.549712
6 C 6.0000 0 12.011 -5.943319 0.443893 -0.238271
7 C 6.0000 0 12.011 -8.168315 -0.453198 0.680500
8 H 1.0000 0 1.008 9.978878 -0.332928 0.104930
9 H 1.0000 0 1.008 8.260729 1.923233 -2.021756
10 H 1.0000 0 1.008 5.922863 -1.948828 1.762168
11 H 1.0000 0 1.008 3.453242 1.968460 -1.943237
12 H 1.0000 0 1.008 1.251341 -1.934183 1.866674
13 H 1.0000 0 1.008 -1.262822 1.966501 -1.821357
14 H 1.0000 0 1.008 -3.429217 -1.946882 1.997216
15 H 1.0000 0 1.008 -5.951586 1.950885 -1.687003
16 H 1.0000 0 1.008 -8.165751 -1.955601 2.124901
17 H 1.0000 0 1.008 -9.995568 0.283878 0.018039
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.358824701165 0.00000000 0.00000000
C 2 1 0 1.444486177583 124.75960864 0.00000000
C 3 2 1 1.373795906068 124.24561323 180.00090271
C 4 3 2 1.435812525457 124.68693520 179.99877688
C 5 4 3 1.373579225393 124.36191830 179.99532595
C 6 5 4 1.444511451726 124.58880734 179.99940872
C 7 6 5 1.359431557713 124.33252195 179.99225824
H 1 2 3 1.100628344981 121.84133761 180.00030842
H 1 2 3 1.103498152532 121.50986813 0.00000000
H 2 1 3 1.106267813563 118.71561034 179.99958849
H 3 2 1 1.105673194823 116.86236639 0.00000000
H 4 3 2 1.106385926493 118.25848057 0.00000000
H 5 4 3 1.106935986456 116.82028395 0.00000000
H 6 5 4 1.105981557847 118.21820311 0.00000000
H 7 6 5 1.106210409078 115.92029202 0.00000000
H 8 7 6 1.102863476153 119.90330641 0.00000000
H 8 7 6 1.099999994872 121.57014665 179.99853931
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.567806549209 0.00000000 0.00000000
C 2 1 0 2.729683279866 124.75960864 0.00000000
C 3 2 1 2.596098026371 124.24561323 180.00090271
C 4 3 2 2.713292452768 124.68693520 179.99877688
C 5 4 3 2.595688559237 124.36191830 179.99532595
C 6 5 4 2.729731041076 124.58880734 179.99940872
C 7 6 5 2.568953341888 124.33252195 179.99225824
H 1 2 3 2.079886147244 121.84133761 180.00030842
H 1 2 3 2.085309297573 121.50986813 0.00000000
H 2 1 3 2.090543198405 118.71561034 179.99958849
H 3 2 1 2.089419531833 116.86236639 0.00000000
H 4 3 2 2.090766399496 118.25848057 0.00000000
H 5 4 3 2.091805862184 116.82028395 0.00000000
H 6 5 4 2.090002253498 118.21820311 0.00000000
H 7 6 5 2.090434719651 115.92029202 0.00000000
H 8 7 6 2.084109933034 119.90330641 0.00000000
H 8 7 6 2.078698737622 121.57014665 179.99853931
************************************************************
* 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 ... 18
Number of basis functions ... 162
Number of shells ... 78
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 ... 502
# of shells in Aux-J ... 170
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 = 78
=> 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 ... 3081
Shell pairs after pre-screening ... 2576
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6653
la=0 lb=0: 849 shell pairs
la=1 lb=0: 962 shell pairs
la=1 lb=1: 289 shell pairs
la=2 lb=0: 284 shell pairs
la=2 lb=1: 166 shell pairs
la=2 lb=2: 26 shell pairs
Checking whether 4 symmetric matrices of dimension 162 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.82
MB left = 4089.18
MB needed = 0.40
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.213765965664 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.032e-03
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 ... 80729
Total number of batches ... 1269
Average number of points per batch ... 63
Average number of grid points per atom ... 4485
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 20.6 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: 9.4 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 -310.1587027141539465 0.00e+00 2.91e-04 3.19e-03 7.77e-03 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization
Will do a full diagonalization
2 -310.1588067897326937 -1.04e-04 2.79e-04 2.99e-03 5.94e-03 0.700 0.1
***Turning on AO-DIIS***
3 -310.1588848277497164 -7.80e-05 2.02e-04 2.13e-03 4.19e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -310.1589392381266634 -5.44e-05 4.76e-04 4.98e-03 2.94e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -310.1590664693458166 -1.27e-04 2.83e-05 1.33e-04 6.18e-05 0.1
6 -310.1590664179468604 5.14e-08 1.86e-05 1.11e-04 8.09e-05 0.1
7 -310.1590665207684197 -1.03e-07 1.51e-05 8.97e-05 3.37e-05 0.1
8 -310.1590665138095346 6.96e-09 8.76e-06 5.36e-05 2.39e-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 : -310.15906654212517 Eh -8439.85727 eV
Components:
Nuclear Repulsion : 295.21376596566370 Eh 8033.17497 eV
Electronic Energy : -605.37283250778887 Eh -16473.03225 eV
One Electron Energy: -1000.78783118356330 Eh -27232.82138 eV
Two Electron Energy: 395.41499867577443 Eh 10759.78913 eV
Virial components:
Potential Energy : -616.61377122692329 Eh -16778.91374 eV
Kinetic Energy : 306.45470468479817 Eh 8339.05646 eV
Virial Ratio : 2.01208779568627
DFT components:
N(Alpha) : 29.000021826009 electrons
N(Beta) : 29.000021826009 electrons
N(Total) : 58.000043652018 electrons
E(X) : -44.584878511231 Eh
E(C) : -1.876592008976 Eh
E(XC) : -46.461470520207 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.9589e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.3641e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 8.7626e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9394e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.3932e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.4939e-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: 9.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013857034
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.172923576557
------------------------- --------------------
************************************************************
* 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 ( 0.2 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000300144 0.000033202 -0.000039556
2 C : 0.000235298 -0.000046885 0.000039125
3 C : 0.000130282 0.000041458 -0.000043184
4 C : 0.000020571 -0.000054229 0.000051649
5 C : -0.000020222 0.000057131 -0.000054418
6 C : -0.000131154 -0.000040367 0.000042161
7 C : -0.000236730 0.000045738 -0.000037977
8 C : -0.000298491 -0.000036500 0.000042647
9 H : 0.000059037 -0.000000910 -0.000000623
10 H : 0.000067716 0.000012034 -0.000013294
11 H : 0.000061529 -0.000020446 0.000018106
12 H : 0.000027460 0.000027948 -0.000027582
13 H : 0.000007070 -0.000032921 0.000031490
14 H : -0.000006751 0.000033734 -0.000032270
15 H : -0.000027465 -0.000027402 0.000027052
16 H : -0.000061450 0.000020348 -0.000018006
17 H : -0.000067842 -0.000012221 0.000013464
18 H : -0.000059004 0.000000287 0.000001216
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 ... 0.0006262910
RMS gradient ... 0.0000852274
MAX gradient ... 0.0003001438
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000459434 -0.000091590 0.000076248
2 C : -0.001926564 -0.000195556 0.000235671
3 C : 0.001858145 0.001079039 -0.001084783
4 C : -0.002914064 -0.000636180 0.000685190
5 C : 0.002068386 0.000242023 -0.000283553
6 C : -0.002565770 -0.000783631 0.000819705
7 C : 0.000492498 0.000289220 -0.000289015
8 C : -0.004007325 -0.001220664 0.001277143
9 H : 0.000573582 0.000324408 -0.000328398
10 H : 0.000787453 0.000355298 -0.000360782
11 H : 0.000303134 -0.000386111 0.000360427
12 H : 0.000532915 0.000060090 -0.000069237
13 H : 0.000016408 -0.000305719 0.000290720
14 H : 0.000628211 0.000572507 -0.000564107
15 H : 0.000286255 -0.000123331 0.000107949
16 H : 0.001080916 0.000367148 -0.000377326
17 H : 0.002059055 -0.000281338 0.000214768
18 H : 0.000267332 0.000734386 -0.000710623
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000468935 0.0001532771 0.0000881825
Norm of the Cartesian gradient ... 0.0078359548
RMS gradient ... 0.0010663384
MAX gradient ... 0.0040073247
-------
TIMINGS
-------
Total SCF gradient time .... 0.391 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.015 sec ( 3.9%)
RI-J Coulomb gradient .... 0.104 sec ( 26.7%)
XC gradient .... 0.234 sec ( 59.9%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 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 .... 18
Number of internal coordinates .... 69
Current Energy .... -310.172923577 Eh
Current gradient norm .... 0.007835955 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 .... 0.999655118
Lowest eigenvalues of augmented Hessian:
-0.000131064 0.016137580 0.016190411 0.016992420 0.029251499
Length of the computed step .... 0.026270138
The final length of the internal step .... 0.026270138
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0031625529
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0114717152 RMS(Int)= 0.7564074204
done
Storing new coordinates .... done
The predicted energy change is .... -0.000065577
Previously predicted energy change .... -0.000305865
Actually observed energy change .... -0.000379666
Ratio of predicted to observed change .... 1.241285074
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0003796655 0.0000050000 NO
RMS gradient 0.0008048675 0.0001000000 NO
MAX gradient 0.0030544760 0.0003000000 NO
RMS step 0.0031625529 0.0020000000 NO
MAX step 0.0141174294 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0016 Max(Angles) 0.81
Max(Dihed) 0.00 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) 1.3588 0.002002 -0.0010 1.3578
2. B(C 2,C 1) 1.4445 0.000173 -0.0010 1.4435
3. B(C 3,C 2) 1.3738 0.003054 -0.0016 1.3722
4. B(C 4,C 3) 1.4358 -0.000397 -0.0007 1.4351
5. B(C 5,C 4) 1.3736 0.002791 -0.0016 1.3720
6. B(C 6,C 5) 1.4445 0.000032 -0.0010 1.4436
7. B(C 7,C 6) 1.3594 0.002001 -0.0016 1.3578
8. B(H 8,C 0) 1.1006 0.000276 -0.0005 1.1002
9. B(H 9,C 0) 1.1035 0.000540 -0.0008 1.1027
10. B(H 10,C 1) 1.1063 0.000530 -0.0006 1.1057
11. B(H 11,C 2) 1.1057 0.000086 0.0001 1.1058
12. B(H 12,C 3) 1.1064 0.000422 -0.0003 1.1061
13. B(H 13,C 4) 1.1069 0.000794 -0.0007 1.1062
14. B(H 14,C 5) 1.1060 0.000170 -0.0001 1.1059
15. B(H 15,C 6) 1.1062 0.000523 -0.0004 1.1058
16. B(H 16,C 7) 1.1029 0.000352 -0.0003 1.1026
17. B(H 17,C 7) 1.1000 0.000253 -0.0002 1.0998
18. A(C 1,C 0,H 8) 121.84 0.000413 -0.14 121.70
19. A(H 8,C 0,H 9) 116.65 -0.001003 0.34 116.98
20. A(C 1,C 0,H 9) 121.51 0.000590 -0.20 121.31
21. A(C 2,C 1,H 10) 116.52 0.000239 -0.19 116.34
22. A(C 0,C 1,C 2) 124.76 0.000151 0.04 124.80
23. A(C 0,C 1,H 10) 118.72 -0.000390 0.14 118.86
24. A(C 1,C 2,C 3) 124.25 -0.000142 0.16 124.41
25. A(C 1,C 2,H 11) 116.86 -0.000487 0.02 116.88
26. A(C 3,C 2,H 11) 118.89 0.000630 -0.18 118.71
27. A(C 2,C 3,H 12) 118.26 -0.000136 0.06 118.32
28. A(C 2,C 3,C 4) 124.69 0.000256 0.06 124.74
29. A(C 4,C 3,H 12) 117.05 -0.000120 -0.12 116.94
30. A(C 3,C 4,C 5) 124.36 -0.000502 0.28 124.65
31. A(C 5,C 4,H 13) 118.82 0.000922 -0.26 118.56
32. A(C 3,C 4,H 13) 116.82 -0.000420 -0.02 116.80
33. A(C 4,C 5,C 6) 124.59 0.000629 -0.06 124.53
34. A(C 6,C 5,H 14) 117.19 -0.000021 -0.14 117.05
35. A(C 4,C 5,H 14) 118.22 -0.000609 0.20 118.42
36. A(C 5,C 6,C 7) 124.33 -0.000856 0.39 124.73
37. A(C 7,C 6,H 15) 119.75 0.001561 -0.49 119.26
38. A(C 5,C 6,H 15) 115.92 -0.000705 0.09 116.01
39. A(H 16,C 7,H 17) 118.53 0.002142 -0.81 117.72
40. A(C 6,C 7,H 17) 121.57 0.000005 0.08 121.65
41. A(C 6,C 7,H 16) 119.90 -0.002148 0.73 120.63
42. D(H 10,C 1,C 0,H 9) 180.00 -0.000000 0.00 180.00
43. D(C 2,C 1,C 0,H 9) -0.00 -0.000000 0.00 -0.00
44. D(C 2,C 1,C 0,H 8) -180.00 -0.000000 0.00 -180.00
45. D(H 10,C 1,C 0,H 8) -0.00 -0.000000 0.00 -0.00
46. D(H 11,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00
47. D(C 3,C 2,C 1,C 0) -180.00 -0.000001 0.00 -180.00
48. D(H 11,C 2,C 1,H 10) -180.00 -0.000000 0.00 -180.00
49. D(C 3,C 2,C 1,H 10) 0.00 -0.000001 0.00 0.00
50. D(H 12,C 3,C 2,H 11) 180.00 -0.000001 0.00 180.00
51. D(H 12,C 3,C 2,C 1) -0.00 -0.000000 0.00 -0.00
52. D(C 4,C 3,C 2,H 11) -0.00 -0.000001 0.00 -0.00
53. D(C 4,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00
54. D(H 13,C 4,C 3,C 2) -0.00 -0.000001 0.00 -0.00
55. D(C 5,C 4,C 3,H 12) -0.00 -0.000001 0.00 -0.00
56. D(C 5,C 4,C 3,C 2) 180.00 -0.000001 0.00 180.00
57. D(H 13,C 4,C 3,H 12) 180.00 -0.000000 0.00 180.00
58. D(H 14,C 5,C 4,H 13) 180.00 -0.000001 0.00 180.00
59. D(H 14,C 5,C 4,C 3) -0.00 -0.000001 0.00 -0.00
60. D(C 6,C 5,C 4,H 13) -0.00 -0.000001 0.00 -0.00
61. D(C 6,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00
62. D(H 15,C 6,C 5,H 14) 179.99 -0.000000 0.00 179.99
63. D(H 15,C 6,C 5,C 4) -0.01 -0.000001 0.00 -0.01
64. D(C 7,C 6,C 5,H 14) -0.01 -0.000000 0.00 -0.01
65. D(C 7,C 6,C 5,C 4) 179.99 -0.000001 0.00 179.99
66. D(H 17,C 7,C 6,H 15) -0.00 -0.000000 0.00 -0.00
67. D(H 17,C 7,C 6,C 5) 180.00 -0.000000 0.00 180.00
68. D(H 16,C 7,C 6,H 15) 180.00 -0.000001 0.00 180.00
69. D(H 16,C 7,C 6,C 5) -0.00 -0.000001 0.00 0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.977 %)
Internal coordinates : 0.000 s ( 1.031 %)
B/P matrices and projection : 0.001 s (41.074 %)
Hessian update/contruction : 0.000 s (11.394 %)
Making the step : 0.000 s (27.130 %)
Converting the step to Cartesian: 0.000 s ( 2.279 %)
Storing new data : 0.000 s ( 1.139 %)
Checking convergence : 0.000 s ( 1.574 %)
Final printing : 0.000 s (13.239 %)
Total time : 0.002 s
Time for energy+gradient : 3.776 s
Time for complete geometry iter : 4.576 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 4.320471 0.229313 -0.310073
C 3.134510 -0.231958 0.163604
C 1.838122 0.241769 -0.259164
C 0.644226 -0.230328 0.225219
C -0.648297 0.235258 -0.189798
C -1.840847 -0.238255 0.295872
C -3.139651 0.231975 -0.123450
C -4.322216 -0.233773 0.354337
H 5.280887 -0.169405 0.049058
H 4.362642 1.022970 -1.074492
H 3.139587 -1.028951 0.929982
H 1.822564 1.038834 -1.025434
H 0.667309 -1.027603 0.991494
H -0.668717 1.032672 -0.956246
H -1.817796 -1.035457 1.062024
H -3.142628 1.029070 -0.889856
H -4.345559 -1.028031 1.118710
H -5.284610 0.161901 -0.001776
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 8.164507 0.433338 -0.585952
1 C 6.0000 0 12.011 5.923365 -0.438337 0.309167
2 C 6.0000 0 12.011 3.473547 0.456877 -0.489750
3 C 6.0000 0 12.011 1.217410 -0.435258 0.425602
4 C 6.0000 0 12.011 -1.225104 0.444573 -0.358665
5 C 6.0000 0 12.011 -3.478696 -0.450236 0.559117
6 C 6.0000 0 12.011 -5.933080 0.438369 -0.233288
7 C 6.0000 0 12.011 -8.167804 -0.441767 0.669599
8 H 1.0000 0 1.008 9.979430 -0.320128 0.092705
9 H 1.0000 0 1.008 8.244198 1.933132 -2.030495
10 H 1.0000 0 1.008 5.932959 -1.944436 1.757411
11 H 1.0000 0 1.008 3.444148 1.963111 -1.937789
12 H 1.0000 0 1.008 1.261032 -1.941887 1.873653
13 H 1.0000 0 1.008 -1.263691 1.951467 -1.807043
14 H 1.0000 0 1.008 -3.435136 -1.956731 2.006935
15 H 1.0000 0 1.008 -5.938706 1.944661 -1.681584
16 H 1.0000 0 1.008 -8.211917 -1.942696 2.114056
17 H 1.0000 0 1.008 -9.986466 0.305949 -0.003357
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.357808552076 0.00000000 0.00000000
C 2 1 0 1.443527366292 124.80270791 0.00000000
C 3 2 1 1.372184987834 124.40864502 180.00338894
C 4 3 2 1.435138917458 124.74391435 179.99929761
C 5 4 3 1.371956492975 124.64671264 179.99850958
C 6 5 4 1.443550716400 124.52862828 179.99998874
C 7 6 5 1.357815031340 124.72612025 179.99405370
H 1 2 3 1.100158445954 121.70163019 180.00037495
H 1 2 3 1.102726780184 121.31427850 0.00000000
H 2 1 3 1.105694126431 118.85910310 179.99961588
H 3 2 1 1.105768128395 116.88128284 0.00000000
H 4 3 2 1.106054758248 118.32028530 0.00000000
H 5 4 3 1.106223317648 116.79760673 0.00000000
H 6 5 4 1.105917110870 118.41900034 0.00000000
H 7 6 5 1.105779049890 116.01223575 0.00000000
H 8 7 6 1.102568527256 120.62929697 0.00000000
H 8 7 6 1.099808010640 121.65302506 179.99884471
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.565886305720 0.00000000 0.00000000
C 2 1 0 2.727871389113 124.80270791 0.00000000
C 3 2 1 2.593053832085 124.40864502 180.00338894
C 4 3 2 2.712019518128 124.74391435 179.99929761
C 5 4 3 2.592622039378 124.64671264 179.99850958
C 6 5 4 2.727915514422 124.52862828 179.99998874
C 7 6 5 2.565898549755 124.72612025 179.99405370
H 1 2 3 2.078998166773 121.70163019 180.00037495
H 1 2 3 2.083851615089 121.31427850 0.00000000
H 2 1 3 2.089459086839 118.85910310 179.99961588
H 3 2 1 2.089598930285 116.88128284 0.00000000
H 4 3 2 2.090140582209 118.32028530 0.00000000
H 5 4 3 2.090459113312 116.79760673 0.00000000
H 6 5 4 2.089880466362 118.41900034 0.00000000
H 7 6 5 2.089619568920 116.01223575 0.00000000
H 8 7 6 2.083552560395 120.62929697 0.00000000
H 8 7 6 2.078335940003 121.65302506 179.99884471
************************************************************
* 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 ... 18
Number of basis functions ... 162
Number of shells ... 78
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 ... 502
# of shells in Aux-J ... 170
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 = 78
=> 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 ... 3081
Shell pairs after pre-screening ... 2575
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6652
la=0 lb=0: 848 shell pairs
la=1 lb=0: 962 shell pairs
la=1 lb=1: 289 shell pairs
la=2 lb=0: 284 shell pairs
la=2 lb=1: 166 shell pairs
la=2 lb=2: 26 shell pairs
Checking whether 4 symmetric matrices of dimension 162 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.82
MB left = 4089.18
MB needed = 0.40
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.344476441330 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.024e-03
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 ... 0.024 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 ... 80729
Total number of batches ... 1271
Average number of points per batch ... 63
Average number of grid points per atom ... 4485
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: 20.6 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: 9.4 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 -310.1590705177031850 0.00e+00 1.32e-04 1.57e-03 3.63e-03 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization
Will do a full diagonalization
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -310.1590936549644084 -2.31e-05 4.13e-04 4.91e-03 2.77e-03 0.1
*** Restarting incremental Fock matrix formation ***
3 -310.1591505612149149 -5.69e-05 6.56e-05 5.02e-04 8.61e-05 0.1
4 -310.1591499959981775 5.65e-07 4.35e-05 3.62e-04 2.01e-04 0.1
5 -310.1591507917951276 -7.96e-07 3.49e-05 2.45e-04 6.65e-05 0.1
6 -310.1591506313820901 1.60e-07 2.33e-05 1.89e-04 1.11e-04 0.1
7 -310.1591508630835961 -2.32e-07 1.73e-05 1.61e-04 2.98e-05 0.2
8 -310.1591507985591534 6.45e-08 1.22e-05 1.08e-04 6.06e-05 0.3
9 -310.1591508805094008 -8.20e-08 2.68e-06 2.85e-05 3.71e-06 0.2
10 -310.1591508805613557 -5.20e-11 1.97e-06 1.83e-05 1.07e-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 : -310.15915088285965 Eh -8439.85957 eV
Components:
Nuclear Repulsion : 295.34447644132979 Eh 8036.73178 eV
Electronic Energy : -605.50362732418944 Eh -16476.59135 eV
One Electron Energy: -1001.04138804253705 Eh -27239.72101 eV
Two Electron Energy: 395.53776071834756 Eh 10763.12966 eV
Virial components:
Potential Energy : -616.63687713409831 Eh -16779.54248 eV
Kinetic Energy : 306.47772625123872 Eh 8339.68291 eV
Virial Ratio : 2.01201204628033
DFT components:
N(Alpha) : 29.000023607767 electrons
N(Beta) : 29.000023607767 electrons
N(Total) : 58.000047215533 electrons
E(X) : -44.590319249624 Eh
E(C) : -1.876904418191 Eh
E(XC) : -46.467223667815 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.1955e-11 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.8347e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.9687e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7727e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0724e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.9246e-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: 9.2 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013859247
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.173010129853
------------------------- --------------------
************************************************************
* 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 ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000299977 0.000034078 -0.000040381
2 C : 0.000235708 -0.000046291 0.000038541
3 C : 0.000130375 0.000041215 -0.000042955
4 C : 0.000020717 -0.000054882 0.000052262
5 C : -0.000020672 0.000055752 -0.000053090
6 C : -0.000130694 -0.000040881 0.000042643
7 C : -0.000236148 0.000045891 -0.000038140
8 C : -0.000299476 -0.000035051 0.000041291
9 H : 0.000059027 -0.000000742 -0.000000781
10 H : 0.000067699 0.000012150 -0.000013401
11 H : 0.000061562 -0.000020240 0.000017904
12 H : 0.000027464 0.000027817 -0.000027455
13 H : 0.000007006 -0.000033057 0.000031619
14 H : -0.000006885 0.000033303 -0.000031855
15 H : -0.000027381 -0.000027668 0.000027307
16 H : -0.000061521 0.000020192 -0.000017856
17 H : -0.000067755 -0.000012141 0.000013389
18 H : -0.000059005 0.000000555 0.000000959
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 ... 0.0006262844
RMS gradient ... 0.0000852265
MAX gradient ... 0.0002999769
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000321048 -0.000004798 -0.000003505
2 C : -0.001164523 0.000346146 -0.000305183
3 C : 0.001458350 -0.000105370 0.000064838
4 C : -0.001906171 0.000382023 -0.000319893
5 C : 0.001437651 -0.000579510 0.000521880
6 C : -0.001623712 0.000378248 -0.000322657
7 C : 0.000418506 -0.000612532 0.000579877
8 C : -0.001737972 -0.000215991 0.000251858
9 H : 0.000159550 0.000167728 -0.000167179
10 H : 0.000326116 0.000053457 -0.000058379
11 H : 0.000009110 -0.000088432 0.000081075
12 H : 0.000362757 0.000035213 -0.000040622
13 H : -0.000125667 -0.000097623 0.000094036
14 H : 0.000427474 0.000175140 -0.000176333
15 H : 0.000013033 -0.000066719 0.000061236
16 H : 0.000600352 0.000103841 -0.000111052
17 H : 0.000839095 -0.000064482 0.000038729
18 H : 0.000185003 0.000193661 -0.000188724
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000490326 0.0001555233 0.0000900870
Norm of the Cartesian gradient ... 0.0043706617
RMS gradient ... 0.0005947717
MAX gradient ... 0.0019061706
-------
TIMINGS
-------
Total SCF gradient time .... 0.633 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.023 sec ( 3.7%)
RI-J Coulomb gradient .... 0.172 sec ( 27.3%)
XC gradient .... 0.396 sec ( 62.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 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 .... 18
Number of internal coordinates .... 69
Current Energy .... -310.173010130 Eh
Current gradient norm .... 0.004370662 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 .... 0.999895295
Lowest eigenvalues of augmented Hessian:
-0.000039599 0.016137572 0.016190406 0.016992414 0.029251499
Length of the computed step .... 0.014472161
The final length of the internal step .... 0.014472161
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0017422435
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0053240684 RMS(Int)= 1.5128101706
done
Storing new coordinates .... done
The predicted energy change is .... -0.000019804
Previously predicted energy change .... -0.000065577
Actually observed energy change .... -0.000086553
Ratio of predicted to observed change .... 1.319868416
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000865533 0.0000050000 NO
RMS gradient 0.0004105378 0.0001000000 NO
MAX gradient 0.0015669398 0.0003000000 NO
RMS step 0.0017422435 0.0020000000 YES
MAX step 0.0072585501 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0016 Max(Angles) 0.42
Max(Dihed) 0.00 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) 1.3578 0.000856 -0.0009 1.3569
2. B(C 2,C 1) 1.4435 -0.000597 0.0006 1.4441
3. B(C 3,C 2) 1.3722 0.001567 -0.0016 1.3706
4. B(C 4,C 3) 1.4351 -0.000911 0.0010 1.4362
5. B(C 5,C 4) 1.3720 0.001338 -0.0015 1.3705
6. B(C 6,C 5) 1.4436 -0.000630 0.0006 1.4442
7. B(C 7,C 6) 1.3578 0.000685 -0.0010 1.3569
8. B(H 8,C 0) 1.1002 0.000025 -0.0001 1.1000
9. B(H 9,C 0) 1.1027 0.000089 -0.0003 1.1024
10. B(H 10,C 1) 1.1057 0.000121 -0.0003 1.1054
11. B(H 11,C 2) 1.1058 0.000048 -0.0000 1.1057
12. B(H 12,C 3) 1.1061 0.000133 -0.0003 1.1058
13. B(H 13,C 4) 1.1062 0.000241 -0.0005 1.1057
14. B(H 14,C 5) 1.1059 0.000090 -0.0002 1.1058
15. B(H 15,C 6) 1.1058 0.000152 -0.0003 1.1055
16. B(H 16,C 7) 1.1026 0.000054 -0.0001 1.1025
17. B(H 17,C 7) 1.0998 -0.000030 0.0001 1.0999
18. A(C 1,C 0,H 8) 121.70 0.000167 -0.08 121.62
19. A(H 8,C 0,H 9) 116.98 -0.000421 0.19 117.17
20. A(C 1,C 0,H 9) 121.31 0.000254 -0.11 121.20
21. A(C 2,C 1,H 10) 116.34 -0.000124 -0.03 116.30
22. A(C 0,C 1,C 2) 124.80 0.000264 -0.03 124.77
23. A(C 0,C 1,H 10) 118.86 -0.000140 0.07 118.93
24. A(C 1,C 2,C 3) 124.41 0.000266 0.00 124.41
25. A(C 1,C 2,H 11) 116.88 -0.000513 0.10 116.99
26. A(C 3,C 2,H 11) 118.71 0.000248 -0.10 118.61
27. A(C 2,C 3,H 12) 118.32 -0.000097 0.03 118.35
28. A(C 2,C 3,C 4) 124.74 0.000464 -0.06 124.68
29. A(C 4,C 3,H 12) 116.94 -0.000367 0.03 116.97
30. A(C 3,C 4,C 5) 124.65 0.000234 0.04 124.69
31. A(C 5,C 4,H 13) 118.56 0.000335 -0.14 118.41
32. A(C 3,C 4,H 13) 116.80 -0.000569 0.10 116.90
33. A(C 4,C 5,C 6) 124.53 0.000563 -0.11 124.41
34. A(C 6,C 5,H 14) 117.05 -0.000270 0.00 117.06
35. A(C 4,C 5,H 14) 118.42 -0.000292 0.11 118.53
36. A(C 5,C 6,C 7) 124.73 0.000119 0.09 124.82
37. A(C 7,C 6,H 15) 119.26 0.000569 -0.25 119.01
38. A(C 5,C 6,H 15) 116.01 -0.000688 0.16 116.18
39. A(H 16,C 7,H 17) 117.72 0.000811 -0.42 117.30
40. A(C 6,C 7,H 17) 121.65 0.000128 0.01 121.66
41. A(C 6,C 7,H 16) 120.63 -0.000939 0.41 121.04
42. D(H 10,C 1,C 0,H 9) 180.00 -0.000000 0.00 180.00
43. D(C 2,C 1,C 0,H 9) -0.00 -0.000000 0.00 -0.00
44. D(C 2,C 1,C 0,H 8) -180.00 -0.000000 0.00 -180.00
45. D(H 10,C 1,C 0,H 8) -0.00 -0.000000 0.00 0.00
46. D(H 11,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00
47. D(C 3,C 2,C 1,C 0) -180.00 -0.000000 0.00 -180.00
48. D(H 11,C 2,C 1,H 10) -180.00 -0.000000 0.00 -180.00
49. D(C 3,C 2,C 1,H 10) 0.00 -0.000000 0.00 0.01
50. D(H 12,C 3,C 2,H 11) 180.00 -0.000000 0.00 180.00
51. D(H 12,C 3,C 2,C 1) -0.00 -0.000000 0.00 -0.00
52. D(C 4,C 3,C 2,H 11) -0.00 -0.000000 0.00 -0.00
53. D(C 4,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00
54. D(H 13,C 4,C 3,C 2) -0.00 -0.000000 0.00 0.00
55. D(C 5,C 4,C 3,H 12) -0.00 -0.000000 0.00 -0.00
56. D(C 5,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00
57. D(H 13,C 4,C 3,H 12) 180.00 -0.000000 0.00 180.00
58. D(H 14,C 5,C 4,H 13) 180.00 -0.000000 0.00 180.00
59. D(H 14,C 5,C 4,C 3) -0.00 -0.000000 0.00 0.00
60. D(C 6,C 5,C 4,H 13) -0.00 -0.000000 0.00 0.00
61. D(C 6,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00
62. D(H 15,C 6,C 5,H 14) 179.99 -0.000000 0.00 179.99
63. D(H 15,C 6,C 5,C 4) -0.01 -0.000000 0.00 -0.01
64. D(C 7,C 6,C 5,H 14) -0.01 -0.000000 0.00 -0.00
65. D(C 7,C 6,C 5,C 4) 179.99 -0.000000 0.00 180.00
66. D(H 17,C 7,C 6,H 15) -0.00 -0.000000 0.00 0.00
67. D(H 17,C 7,C 6,C 5) 180.00 -0.000000 0.00 180.00
68. D(H 16,C 7,C 6,H 15) -180.00 -0.000000 0.00 -180.00
69. D(H 16,C 7,C 6,C 5) 0.00 -0.000000 0.00 0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.490 %)
Internal coordinates : 0.000 s ( 0.441 %)
B/P matrices and projection : 0.003 s (71.211 %)
Hessian update/contruction : 0.000 s ( 5.468 %)
Making the step : 0.001 s (12.776 %)
Converting the step to Cartesian: 0.000 s ( 1.103 %)
Storing new data : 0.000 s ( 0.589 %)
Checking convergence : 0.000 s ( 0.736 %)
Final printing : 0.000 s ( 7.185 %)
Total time : 0.004 s
Time for energy+gradient : 5.035 s
Time for complete geometry iter : 5.647 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 4.319505 0.231477 -0.312094
C 3.135967 -0.231672 0.163272
C 1.837834 0.240455 -0.257905
C 0.646648 -0.232768 0.227471
C -0.647309 0.232414 -0.187117
C -1.838507 -0.240686 0.298144
C -3.136673 0.231486 -0.123074
C -4.320696 -0.230933 0.351602
H 5.280410 -0.166418 0.046219
H 4.356780 1.025147 -1.076331
H 3.142520 -1.028500 0.929395
H 1.818129 1.037511 -1.024028
H 0.671218 -1.029862 0.993516
H -0.670600 1.029469 -0.953158
H -1.817455 -1.037762 1.064258
H -3.140728 1.028347 -0.889288
H -4.355644 -1.024707 1.115882
H -5.281400 0.167002 -0.006753
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 8.162681 0.437428 -0.589773
1 C 6.0000 0 12.011 5.926118 -0.437797 0.308539
2 C 6.0000 0 12.011 3.473003 0.454393 -0.487369
3 C 6.0000 0 12.011 1.221987 -0.439869 0.429859
4 C 6.0000 0 12.011 -1.223237 0.439199 -0.353599
5 C 6.0000 0 12.011 -3.474274 -0.454831 0.563411
6 C 6.0000 0 12.011 -5.927454 0.437445 -0.232576
7 C 6.0000 0 12.011 -8.164931 -0.436399 0.664431
8 H 1.0000 0 1.008 9.978528 -0.314484 0.087342
9 H 1.0000 0 1.008 8.233121 1.937247 -2.033971
10 H 1.0000 0 1.008 5.938503 -1.943584 1.756301
11 H 1.0000 0 1.008 3.435766 1.960611 -1.935133
12 H 1.0000 0 1.008 1.268419 -1.946157 1.877473
13 H 1.0000 0 1.008 -1.267250 1.945414 -1.801207
14 H 1.0000 0 1.008 -3.434492 -1.961085 2.011155
15 H 1.0000 0 1.008 -5.935115 1.943295 -1.680511
16 H 1.0000 0 1.008 -8.230975 -1.936415 2.108712
17 H 1.0000 0 1.008 -9.980400 0.315588 -0.012762
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.356923751659 0.00000000 0.00000000
C 2 1 0 1.444106036632 124.77062439 0.00000000
C 3 2 1 1.370566992387 124.40912723 180.00468385
C 4 3 2 1.436176674024 124.67950600 179.99947994
C 5 4 3 1.370493681541 124.68584911 180.00010237
C 6 5 4 1.444163699206 124.41384746 180.00048388
C 7 6 5 1.356855407045 124.81600396 179.99521019
H 1 2 3 1.100021213283 121.62379144 180.00050366
H 1 2 3 1.102433325090 121.20313217 0.00000000
H 2 1 3 1.105406033457 118.92541038 179.99952319
H 3 2 1 1.105727154370 116.98542510 0.00000000
H 4 3 2 1.105796412148 118.35332361 0.00000000
H 5 4 3 1.105738378806 116.90087624 0.00000000
H 6 5 4 1.105758626389 118.52932752 0.00000000
H 7 6 5 1.105481021915 116.17599927 0.00000000
H 8 7 6 1.102462484125 121.03509494 0.00000000
H 8 7 6 1.099874567034 121.66311136 179.99943389
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.564214275248 0.00000000 0.00000000
C 2 1 0 2.728964917577 124.77062439 0.00000000
C 3 2 1 2.589996263804 124.40912723 180.00468385
C 4 3 2 2.713980593832 124.67950600 179.99947994
C 5 4 3 2.589857726382 124.68584911 180.00010237
C 6 5 4 2.729073884050 124.41384746 180.00048388
C 7 6 5 2.564085122645 124.81600396 179.99521019
H 1 2 3 2.078738834608 121.62379144 180.00050366
H 1 2 3 2.083297065328 121.20313217 0.00000000
H 2 1 3 2.088914670019 118.92541038 179.99952319
H 3 2 1 2.089521500600 116.98542510 0.00000000
H 4 3 2 2.089652378832 118.35332361 0.00000000
H 5 4 3 2.089542711709 116.90087624 0.00000000
H 6 5 4 2.089580974096 118.52932752 0.00000000
H 7 6 5 2.089056377666 116.17599927 0.00000000
H 8 7 6 2.083352167918 121.03509494 0.00000000
H 8 7 6 2.078461713360 121.66311136 179.99943389
************************************************************
* 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 ... 18
Number of basis functions ... 162
Number of shells ... 78
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 ... 502
# of shells in Aux-J ... 170
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 = 78
=> 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 ... 3081
Shell pairs after pre-screening ... 2575
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6652
la=0 lb=0: 848 shell pairs
la=1 lb=0: 962 shell pairs
la=1 lb=1: 289 shell pairs
la=2 lb=0: 284 shell pairs
la=2 lb=1: 166 shell pairs
la=2 lb=2: 26 shell pairs
Checking whether 4 symmetric matrices of dimension 162 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.82
MB left = 4089.18
MB needed = 0.40
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.419060114285 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.022e-03
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 ... 0.006 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 80726
Total number of batches ... 1270
Average number of points per batch ... 63
Average number of grid points per atom ... 4485
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: 20.6 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: 9.4 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 -310.1591519818049392 0.00e+00 2.33e-04 2.36e-03 1.12e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -310.1591702115269982 -1.82e-05 8.22e-05 5.97e-04 1.11e-04 0.2
3 -310.1591711678472620 -9.56e-07 5.04e-05 3.23e-04 1.10e-04 0.4
4 -310.1591709920573976 1.76e-07 3.58e-05 1.93e-04 1.47e-04 0.1
5 -310.1591713893914175 -3.97e-07 1.86e-05 1.33e-04 2.91e-05 0.1
6 -310.1591713616627430 2.77e-08 1.21e-05 1.03e-04 3.87e-05 0.1
7 -310.1591714123966312 -5.07e-08 1.21e-05 9.41e-05 2.79e-05 0.1
8 -310.1591713901344747 2.23e-08 8.56e-06 6.73e-05 4.11e-05 0.1
9 -310.1591714202302228 -3.01e-08 1.87e-06 1.47e-05 2.81e-06 0.1
10 -310.1591714159735602 4.26e-09 1.17e-06 9.67e-06 4.97e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 10 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.15917141789578 Eh -8439.86013 eV
Components:
Nuclear Repulsion : 295.41906011428534 Eh 8038.76131 eV
Electronic Energy : -605.57823153218101 Eh -16478.62144 eV
One Electron Energy: -1001.18974157763694 Eh -27243.75791 eV
Two Electron Energy: 395.61151004545587 Eh 10765.13648 eV
Virial components:
Potential Energy : -616.64765353327380 Eh -16779.83572 eV
Kinetic Energy : 306.48848211537808 Eh 8339.97559 eV
Virial Ratio : 2.01197659787142
DFT components:
N(Alpha) : 29.000023405924 electrons
N(Beta) : 29.000023405924 electrons
N(Total) : 58.000046811848 electrons
E(X) : -44.592789093501 Eh
E(C) : -1.877039100488 Eh
E(XC) : -46.469828193989 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.2567e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 9.6727e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1691e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4992e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.9686e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.4947e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 2.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013862158
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.173033576142
------------------------- --------------------
************************************************************
* 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 ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000300058 0.000034503 -0.000040784
2 C : 0.000235882 -0.000046096 0.000038347
3 C : 0.000130555 0.000041154 -0.000042902
4 C : 0.000020692 -0.000055295 0.000052654
5 C : -0.000020754 0.000055243 -0.000052603
6 C : -0.000130610 -0.000041170 0.000042919
7 C : -0.000235862 0.000046070 -0.000038322
8 C : -0.000300069 -0.000034434 0.000040719
9 H : 0.000059023 -0.000000661 -0.000000858
10 H : 0.000067725 0.000012203 -0.000013451
11 H : 0.000061584 -0.000020162 0.000017828
12 H : 0.000027395 0.000027806 -0.000027441
13 H : 0.000007013 -0.000033158 0.000031715
14 H : -0.000006992 0.000033144 -0.000031702
15 H : -0.000027313 -0.000027834 0.000027466
16 H : -0.000061567 0.000020156 -0.000017822
17 H : -0.000067746 -0.000012137 0.000013388
18 H : -0.000059013 0.000000670 0.000000850
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 ... 0.0006265819
RMS gradient ... 0.0000852670
MAX gradient ... 0.0003000691
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000066842 -0.000047436 0.000047048
2 C : -0.000193987 0.000310521 -0.000295332
3 C : 0.000291944 -0.000420344 0.000397134
4 C : -0.000313517 0.000472133 -0.000446948
5 C : 0.000172038 -0.000486779 0.000464510
6 C : -0.000280236 0.000530253 -0.000503271
7 C : -0.000034635 -0.000510357 0.000493193
8 C : -0.000288954 0.000175962 -0.000161898
9 H : -0.000018517 0.000042707 -0.000042460
10 H : 0.000057634 -0.000051947 0.000050224
11 H : -0.000021207 0.000038216 -0.000040102
12 H : 0.000110638 0.000013799 -0.000013495
13 H : -0.000033151 0.000011222 -0.000013049
14 H : 0.000136147 -0.000041246 0.000039371
15 H : 0.000008466 -0.000019523 0.000016190
16 H : 0.000192552 -0.000023785 0.000022025
17 H : 0.000192138 0.000032338 -0.000037506
18 H : 0.000089490 -0.000025733 0.000024364
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000492525 0.0001558272 0.0000908780
Norm of the Cartesian gradient ... 0.0017467062
RMS gradient ... 0.0002376966
MAX gradient ... 0.0005302528
-------
TIMINGS
-------
Total SCF gradient time .... 0.646 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.025 sec ( 3.9%)
RI-J Coulomb gradient .... 0.155 sec ( 24.0%)
XC gradient .... 0.418 sec ( 64.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 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 .... 18
Number of internal coordinates .... 69
Current Energy .... -310.173033576 Eh
Current gradient norm .... 0.001746706 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 .... 0.999990813
Lowest eigenvalues of augmented Hessian:
-0.000004410 0.016137577 0.016190404 0.016992418 0.029251499
Length of the computed step .... 0.004286471
The final length of the internal step .... 0.004286471
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0005160304
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0007732062 RMS(Int)= 0.0005160116
done
Storing new coordinates .... done
The predicted energy change is .... -0.000002205
Previously predicted energy change .... -0.000019804
Actually observed energy change .... -0.000023446
Ratio of predicted to observed change .... 1.183926954
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000234463 0.0000050000 NO
RMS gradient 0.0001360458 0.0001000000 NO
MAX gradient 0.0003916185 0.0003000000 NO
RMS step 0.0005160304 0.0020000000 YES
MAX step 0.0015806337 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0006 Max(Angles) 0.09
Max(Dihed) 0.00 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) 1.3569 -0.000065 -0.0001 1.3568
2. B(C 2,C 1) 1.4441 -0.000392 0.0005 1.4446
3. B(C 3,C 2) 1.3706 0.000058 -0.0003 1.3703
4. B(C 4,C 3) 1.4362 -0.000386 0.0006 1.4368
5. B(C 5,C 4) 1.3705 -0.000006 -0.0002 1.3703
6. B(C 6,C 5) 1.4442 -0.000345 0.0005 1.4447
7. B(C 7,C 6) 1.3569 -0.000119 -0.0000 1.3568
8. B(H 8,C 0) 1.1000 -0.000044 0.0000 1.1001
9. B(H 9,C 0) 1.1024 -0.000072 0.0000 1.1025
10. B(H 10,C 1) 1.1054 -0.000054 0.0000 1.1054
11. B(H 11,C 2) 1.1057 0.000016 -0.0000 1.1057
12. B(H 12,C 3) 1.1058 -0.000018 -0.0000 1.1058
13. B(H 13,C 4) 1.1057 -0.000060 -0.0000 1.1057
14. B(H 14,C 5) 1.1058 0.000025 -0.0001 1.1057
15. B(H 15,C 6) 1.1055 -0.000032 -0.0000 1.1055
16. B(H 16,C 7) 1.1025 -0.000057 0.0000 1.1025
17. B(H 17,C 7) 1.0999 -0.000094 0.0001 1.1000
18. A(C 1,C 0,H 8) 121.62 0.000015 -0.01 121.61
19. A(H 8,C 0,H 9) 117.17 -0.000071 0.04 117.21
20. A(C 1,C 0,H 9) 121.20 0.000056 -0.02 121.18
21. A(C 2,C 1,H 10) 116.30 -0.000096 0.02 116.32
22. A(C 0,C 1,C 2) 124.77 0.000146 -0.03 124.74
23. A(C 0,C 1,H 10) 118.93 -0.000051 0.01 118.94
24. A(C 1,C 2,C 3) 124.41 0.000215 -0.04 124.37
25. A(C 1,C 2,H 11) 116.99 -0.000224 0.05 117.04
26. A(C 3,C 2,H 11) 118.61 0.000009 -0.02 118.59
27. A(C 2,C 3,H 12) 118.35 -0.000100 0.02 118.37
28. A(C 2,C 3,C 4) 124.68 0.000270 -0.05 124.63
29. A(C 4,C 3,H 12) 116.97 -0.000170 0.04 117.00
30. A(C 3,C 4,C 5) 124.69 0.000284 -0.05 124.64
31. A(C 5,C 4,H 13) 118.41 -0.000000 -0.02 118.39
32. A(C 3,C 4,H 13) 116.90 -0.000283 0.07 116.97
33. A(C 4,C 5,C 6) 124.41 0.000251 -0.06 124.36
34. A(C 6,C 5,H 14) 117.06 -0.000118 0.02 117.08
35. A(C 4,C 5,H 14) 118.53 -0.000133 0.03 118.56
36. A(C 5,C 6,C 7) 124.82 0.000285 -0.04 124.77
37. A(C 7,C 6,H 15) 119.01 0.000059 -0.04 118.97
38. A(C 5,C 6,H 15) 116.18 -0.000344 0.08 116.26
39. A(H 16,C 7,H 17) 117.30 0.000142 -0.07 117.23
40. A(C 6,C 7,H 17) 121.66 0.000111 -0.02 121.65
41. A(C 6,C 7,H 16) 121.04 -0.000253 0.09 121.13
42. D(H 10,C 1,C 0,H 9) 180.00 -0.000000 0.00 180.00
43. D(C 2,C 1,C 0,H 9) -0.00 -0.000000 0.00 -0.00
44. D(C 2,C 1,C 0,H 8) -180.00 -0.000000 0.00 -180.00
45. D(H 10,C 1,C 0,H 8) 0.00 0.000000 0.00 0.00
46. D(H 11,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00
47. D(C 3,C 2,C 1,C 0) -180.00 0.000000 -0.00 -180.00
48. D(H 11,C 2,C 1,H 10) -180.00 0.000000 -0.00 -180.00
49. D(C 3,C 2,C 1,H 10) 0.01 0.000000 -0.00 0.01
50. D(H 12,C 3,C 2,H 11) -180.00 0.000000 -0.00 -180.00
51. D(H 12,C 3,C 2,C 1) -0.00 0.000000 -0.00 -0.00
52. D(C 4,C 3,C 2,H 11) -0.00 0.000000 -0.00 -0.00
53. D(C 4,C 3,C 2,C 1) 180.00 0.000000 -0.00 180.00
54. D(H 13,C 4,C 3,C 2) 0.00 0.000000 0.00 0.00
55. D(C 5,C 4,C 3,H 12) -0.00 0.000000 -0.00 -0.00
56. D(C 5,C 4,C 3,C 2) -180.00 0.000000 -0.00 -180.00
57. D(H 13,C 4,C 3,H 12) -180.00 0.000000 0.00 -180.00
58. D(H 14,C 5,C 4,H 13) 180.00 0.000000 0.00 180.00
59. D(H 14,C 5,C 4,C 3) 0.00 0.000000 0.00 0.00
60. D(C 6,C 5,C 4,H 13) 0.00 0.000000 0.00 0.00
61. D(C 6,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00
62. D(H 15,C 6,C 5,H 14) 179.99 -0.000000 0.00 180.00
63. D(H 15,C 6,C 5,C 4) -0.01 -0.000000 0.00 -0.01
64. D(C 7,C 6,C 5,H 14) -0.00 -0.000000 0.00 -0.00
65. D(C 7,C 6,C 5,C 4) 180.00 -0.000000 0.00 180.00
66. D(H 17,C 7,C 6,H 15) 0.00 0.000000 0.00 0.00
67. D(H 17,C 7,C 6,C 5) 180.00 -0.000000 0.00 180.00
68. D(H 16,C 7,C 6,H 15) -180.00 0.000000 -0.00 -180.00
69. D(H 16,C 7,C 6,C 5) 0.00 0.000000 -0.00 0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.152 %)
Internal coordinates : 0.000 s ( 1.047 %)
B/P matrices and projection : 0.001 s (41.099 %)
Hessian update/contruction : 0.000 s (12.932 %)
Making the step : 0.000 s (24.346 %)
Converting the step to Cartesian: 0.000 s ( 2.932 %)
Storing new data : 0.000 s ( 1.937 %)
Checking convergence : 0.000 s ( 1.466 %)
Final printing : 0.000 s (13.037 %)
Total time : 0.002 s
Time for energy+gradient : 5.196 s
Time for complete geometry iter : 5.818 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 7 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 4.319332 0.231556 -0.312167
C 3.136168 -0.231935 0.163519
C 1.837609 0.240433 -0.257878
C 0.647080 -0.233212 0.227886
C -0.647198 0.232481 -0.187183
C -1.837892 -0.240951 0.298384
C -3.136178 0.231850 -0.123438
C -4.320006 -0.230749 0.351411
H 5.280388 -0.166200 0.046010
H 4.355685 1.025296 -1.076443
H 3.142930 -1.028775 0.929647
H 1.816938 1.037453 -1.023942
H 0.671963 -1.030278 0.993894
H -0.671364 1.029520 -0.953184
H -1.816957 -1.037971 1.064445
H -3.141277 1.028698 -0.889619
H -4.356445 -1.024503 1.115711
H -5.280781 0.167287 -0.007044
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 8.162354 0.437578 -0.589909
1 C 6.0000 0 12.011 5.926498 -0.438294 0.309007
2 C 6.0000 0 12.011 3.472579 0.454352 -0.487318
3 C 6.0000 0 12.011 1.222805 -0.440707 0.430643
4 C 6.0000 0 12.011 -1.223026 0.439326 -0.353725
5 C 6.0000 0 12.011 -3.473112 -0.455332 0.563864
6 C 6.0000 0 12.011 -5.926517 0.438133 -0.233263
7 C 6.0000 0 12.011 -8.163629 -0.436052 0.664070
8 H 1.0000 0 1.008 9.978487 -0.314072 0.086946
9 H 1.0000 0 1.008 8.231051 1.937529 -2.034183
10 H 1.0000 0 1.008 5.939277 -1.944103 1.756779
11 H 1.0000 0 1.008 3.433516 1.960503 -1.934970
12 H 1.0000 0 1.008 1.269826 -1.946943 1.878188
13 H 1.0000 0 1.008 -1.268693 1.945511 -1.801257
14 H 1.0000 0 1.008 -3.433551 -1.961482 2.011510
15 H 1.0000 0 1.008 -5.936153 1.943957 -1.681137
16 H 1.0000 0 1.008 -8.232487 -1.936031 2.108389
17 H 1.0000 0 1.008 -9.979229 0.316126 -0.013310
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.356827004053 0.00000000 0.00000000
C 2 1 0 1.444631437410 124.74136714 0.00000000
C 3 2 1 1.370279319977 124.37044207 180.00466078
C 4 3 2 1.436770225858 124.62542823 179.99942469
C 5 4 3 1.370279370539 124.63936849 180.00009511
C 6 5 4 1.444652743351 124.35803567 180.00059283
C 7 6 5 1.356808460568 124.77381967 179.99539521
H 1 2 3 1.100058753083 121.61151621 180.00051887
H 1 2 3 1.102480461929 121.18007197 0.00000000
H 2 1 3 1.105419139698 118.93956510 179.99950951
H 3 2 1 1.105677686879 117.03982925 0.00000000
H 4 3 2 1.105758375585 118.37151594 0.00000000
H 5 4 3 1.105717769417 116.96596020 0.00000000
H 6 5 4 1.105680822275 118.56212782 0.00000000
H 7 6 5 1.105453011139 116.25916371 0.00000000
H 8 7 6 1.102510387719 121.12565858 0.00000000
H 8 7 6 1.100003998799 121.64523178 179.99955040
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.564031448769 0.00000000 0.00000000
C 2 1 0 2.729957781159 124.74136714 0.00000000
C 3 2 1 2.589452641732 124.37044207 180.00466078
C 4 3 2 2.715102244244 124.62542823 179.99942469
C 5 4 3 2.589452737280 124.63936849 180.00009511
C 6 5 4 2.729998043551 124.35803567 180.00059283
C 7 6 5 2.563996406661 124.77381967 179.99539521
H 1 2 3 2.078809774550 121.61151621 180.00051887
H 1 2 3 2.083386141046 121.18007197 0.00000000
H 2 1 3 2.088939437224 118.93956510 179.99950951
H 3 2 1 2.089428020589 117.03982925 0.00000000
H 4 3 2 2.089580500145 118.37151594 0.00000000
H 5 4 3 2.089503765609 116.96596020 0.00000000
H 6 5 4 2.089433945628 118.56212782 0.00000000
H 7 6 5 2.089003444971 116.25916371 0.00000000
H 8 7 6 2.083442692593 121.12565858 0.00000000
H 8 7 6 2.078706303948 121.64523178 179.99955040
************************************************************
* 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 ... 18
Number of basis functions ... 162
Number of shells ... 78
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 ... 502
# of shells in Aux-J ... 170
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 = 78
=> 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 ... 3081
Shell pairs after pre-screening ... 2575
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6652
la=0 lb=0: 848 shell pairs
la=1 lb=0: 962 shell pairs
la=1 lb=1: 289 shell pairs
la=2 lb=0: 284 shell pairs
la=2 lb=1: 166 shell pairs
la=2 lb=2: 26 shell pairs
Checking whether 4 symmetric matrices of dimension 162 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.82
MB left = 4089.18
MB needed = 0.40
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.417061172371 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.023e-03
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 ... 0.004 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 ... 80724
Total number of batches ... 1269
Average number of points per batch ... 63
Average number of grid points per atom ... 4485
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 20.6 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: 9.4 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 -310.1591727707710220 0.00e+00 6.67e-05 2.95e-04 4.26e-05 0.2
*** Restarting incremental Fock matrix formation ***
2 -310.1591735503250788 -7.80e-07 2.61e-05 1.09e-04 3.93e-05 0.1
3 -310.1591736130674803 -6.27e-08 1.56e-05 1.14e-04 2.33e-05 0.1
4 -310.1591735928203093 2.02e-08 1.24e-05 7.36e-05 4.79e-05 0.1
5 -310.1591736262925565 -3.35e-08 5.69e-06 3.31e-05 6.89e-06 0.1
6 -310.1591736215117976 4.78e-09 4.14e-06 2.53e-05 1.54e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.15917362958140 Eh -8439.86019 eV
Components:
Nuclear Repulsion : 295.41706117237078 Eh 8038.70691 eV
Electronic Energy : -605.57623480195218 Eh -16478.56710 eV
One Electron Energy: -1001.18763543166767 Eh -27243.70060 eV
Two Electron Energy: 395.61140062971549 Eh 10765.13350 eV
Virial components:
Potential Energy : -616.64659678116550 Eh -16779.80697 eV
Kinetic Energy : 306.48742315158415 Eh 8339.94678 eV
Virial Ratio : 2.01198010163106
DFT components:
N(Alpha) : 29.000023107315 electrons
N(Beta) : 29.000023107315 electrons
N(Total) : 58.000046214630 electrons
E(X) : -44.592509160098 Eh
E(C) : -1.877017675639 Eh
E(XC) : -46.469526835736 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.7808e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.5254e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.1400e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5550e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.5414e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.1817e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.013862710
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.173036339514
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.4 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000300110 0.000034546 -0.000040827
2 C : 0.000235889 -0.000046117 0.000038367
3 C : 0.000130602 0.000041177 -0.000042925
4 C : 0.000020660 -0.000055384 0.000052740
5 C : -0.000020702 0.000055263 -0.000052623
6 C : -0.000130622 -0.000041223 0.000042970
7 C : -0.000235830 0.000046144 -0.000038394
8 C : -0.000300163 -0.000034409 0.000040697
9 H : 0.000059021 -0.000000652 -0.000000867
10 H : 0.000067741 0.000012207 -0.000013455
11 H : 0.000061585 -0.000020171 0.000017836
12 H : 0.000027350 0.000027832 -0.000027465
13 H : 0.000007021 -0.000033189 0.000031743
14 H : -0.000007016 0.000033154 -0.000031711
15 H : -0.000027302 -0.000027867 0.000027498
16 H : -0.000061575 0.000020176 -0.000017841
17 H : -0.000067750 -0.000012161 0.000013411
18 H : -0.000059019 0.000000676 0.000000844
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 ... 0.0006267086
RMS gradient ... 0.0000852842
MAX gradient ... 0.0003001627
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000108858 -0.000044468 0.000045081
2 C : 0.000072183 0.000130876 -0.000129172
3 C : -0.000116337 -0.000237335 0.000231387
4 C : 0.000133266 0.000240464 -0.000235480
5 C : -0.000172452 -0.000224718 0.000221277
6 C : 0.000095282 0.000266385 -0.000258900
7 C : -0.000133341 -0.000216492 0.000213068
8 C : -0.000017274 0.000131288 -0.000125460
9 H : -0.000018428 0.000004943 -0.000006143
10 H : 0.000007680 -0.000022443 0.000023227
11 H : 0.000006936 0.000019805 -0.000023041
12 H : 0.000020131 0.000007072 -0.000004773
13 H : 0.000019296 0.000008174 -0.000011463
14 H : 0.000030443 -0.000028637 0.000029917
15 H : 0.000033512 -0.000008252 0.000004638
16 H : 0.000064256 -0.000013816 0.000015509
17 H : 0.000057184 0.000011753 -0.000014472
18 H : 0.000026522 -0.000024600 0.000024797
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000490843 0.0001561279 0.0000914922
Norm of the Cartesian gradient ... 0.0008639398
RMS gradient ... 0.0001175673
MAX gradient ... 0.0002663855
-------
TIMINGS
-------
Total SCF gradient time .... 0.617 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.025 sec ( 4.0%)
RI-J Coulomb gradient .... 0.136 sec ( 22.0%)
XC gradient .... 0.405 sec ( 65.6%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 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 .... 18
Number of internal coordinates .... 69
Current Energy .... -310.173036340 Eh
Current gradient norm .... 0.000863940 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.700
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999998252
Lowest eigenvalues of augmented Hessian:
-0.000000835 0.016137578 0.016190403 0.016992418 0.029251499
Length of the computed step .... 0.001869924
The final length of the internal step .... 0.001869924
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0002251124
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0003513885 RMS(Int)= 1.0697202537
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000417
Previously predicted energy change .... -0.000002205
Actually observed energy change .... -0.000002763
Ratio of predicted to observed change .... 1.253259621
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000027634 0.0000050000 YES
RMS gradient 0.0000646096 0.0001000000 YES
MAX gradient 0.0002207178 0.0003000000 YES
RMS step 0.0002251124 0.0020000000 YES
MAX step 0.0007216839 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.04
Max(Dihed) 0.00 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) 1.3568 -0.000150 0.0001 1.3569
2. B(C 2,C 1) 1.4446 -0.000088 0.0002 1.4448
3. B(C 3,C 2) 1.3703 -0.000221 0.0001 1.3704
4. B(C 4,C 3) 1.4368 -0.000047 0.0002 1.4369
5. B(C 5,C 4) 1.3703 -0.000215 0.0001 1.3704
6. B(C 6,C 5) 1.4447 -0.000063 0.0002 1.4448
7. B(C 7,C 6) 1.3568 -0.000141 0.0001 1.3569
8. B(H 8,C 0) 1.1001 -0.000019 0.0000 1.1001
9. B(H 9,C 0) 1.1025 -0.000034 0.0000 1.1025
10. B(H 10,C 1) 1.1054 -0.000029 0.0000 1.1054
11. B(H 11,C 2) 1.1057 0.000007 -0.0000 1.1056
12. B(H 12,C 3) 1.1058 -0.000013 -0.0000 1.1058
13. B(H 13,C 4) 1.1057 -0.000042 0.0000 1.1058
14. B(H 14,C 5) 1.1057 0.000009 -0.0000 1.1056
15. B(H 15,C 6) 1.1055 -0.000020 0.0000 1.1055
16. B(H 16,C 7) 1.1025 -0.000022 0.0000 1.1025
17. B(H 17,C 7) 1.1000 -0.000039 0.0001 1.1001
18. A(C 1,C 0,H 8) 121.61 -0.000012 0.00 121.61
19. A(H 8,C 0,H 9) 117.21 -0.000004 0.01 117.21
20. A(C 1,C 0,H 9) 121.18 0.000016 -0.01 121.17
21. A(C 2,C 1,H 10) 116.32 -0.000021 0.01 116.33
22. A(C 0,C 1,C 2) 124.74 0.000055 -0.02 124.73
23. A(C 0,C 1,H 10) 118.94 -0.000035 0.01 118.95
24. A(C 1,C 2,C 3) 124.37 0.000094 -0.02 124.35
25. A(C 1,C 2,H 11) 117.04 -0.000069 0.02 117.06
26. A(C 3,C 2,H 11) 118.59 -0.000025 0.00 118.59
27. A(C 2,C 3,H 12) 118.37 -0.000071 0.02 118.39
28. A(C 2,C 3,C 4) 124.63 0.000103 -0.03 124.60
29. A(C 4,C 3,H 12) 117.00 -0.000031 0.01 117.02
30. A(C 3,C 4,C 5) 124.64 0.000134 -0.03 124.61
31. A(C 5,C 4,H 13) 118.39 -0.000036 0.00 118.40
32. A(C 3,C 4,H 13) 116.97 -0.000099 0.03 117.00
33. A(C 4,C 5,C 6) 124.36 0.000078 -0.02 124.33
34. A(C 6,C 5,H 14) 117.08 -0.000005 0.01 117.08
35. A(C 4,C 5,H 14) 118.56 -0.000073 0.02 118.58
36. A(C 5,C 6,C 7) 124.77 0.000147 -0.04 124.74
37. A(C 7,C 6,H 15) 118.97 -0.000006 -0.01 118.96
38. A(C 5,C 6,H 15) 116.26 -0.000141 0.04 116.30
39. A(H 16,C 7,H 17) 117.23 0.000028 -0.02 117.21
40. A(C 6,C 7,H 17) 121.65 0.000060 -0.01 121.63
41. A(C 6,C 7,H 16) 121.13 -0.000088 0.03 121.16
42. D(H 10,C 1,C 0,H 9) 180.00 0.000000 0.00 180.00
43. D(C 2,C 1,C 0,H 9) -0.00 0.000000 0.00 -0.00
44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 -0.00 -180.00
45. D(H 10,C 1,C 0,H 8) 0.00 0.000000 0.00 0.00
46. D(H 11,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00
47. D(C 3,C 2,C 1,C 0) -180.00 0.000000 -0.00 -180.00
48. D(H 11,C 2,C 1,H 10) -180.00 0.000000 -0.00 -180.00
49. D(C 3,C 2,C 1,H 10) 0.01 0.000000 -0.00 0.00
50. D(H 12,C 3,C 2,H 11) -180.00 0.000000 -0.00 -180.00
51. D(H 12,C 3,C 2,C 1) -0.00 0.000000 -0.00 -0.00
52. D(C 4,C 3,C 2,H 11) -0.00 0.000000 -0.00 -0.00
53. D(C 4,C 3,C 2,C 1) 180.00 0.000000 -0.00 180.00
54. D(H 13,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00
55. D(C 5,C 4,C 3,H 12) -0.00 0.000000 -0.00 -0.00
56. D(C 5,C 4,C 3,C 2) -180.00 0.000000 -0.00 -180.00
57. D(H 13,C 4,C 3,H 12) -180.00 0.000000 -0.00 -180.00
58. D(H 14,C 5,C 4,H 13) 180.00 0.000000 -0.00 180.00
59. D(H 14,C 5,C 4,C 3) 0.00 0.000000 -0.00 0.00
60. D(C 6,C 5,C 4,H 13) 0.00 0.000000 -0.00 0.00
61. D(C 6,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00
62. D(H 15,C 6,C 5,H 14) 180.00 -0.000000 0.00 180.00
63. D(H 15,C 6,C 5,C 4) -0.01 -0.000000 0.00 -0.01
64. D(C 7,C 6,C 5,H 14) -0.00 -0.000000 0.00 -0.00
65. D(C 7,C 6,C 5,C 4) 180.00 -0.000000 0.00 180.00
66. D(H 17,C 7,C 6,H 15) 0.00 0.000000 -0.00 0.00
67. D(H 17,C 7,C 6,C 5) 180.00 0.000000 -0.00 180.00
68. D(H 16,C 7,C 6,H 15) -180.00 0.000000 -0.00 -180.00
69. D(H 16,C 7,C 6,C 5) 0.00 0.000000 -0.00 0.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.060 %)
Internal coordinates : 0.000 s ( 2.121 %)
B/P matrices and projection : 0.001 s (36.426 %)
Hessian update/contruction : 0.000 s (14.369 %)
Making the step : 0.001 s (26.564 %)
Converting the step to Cartesian: 0.000 s ( 2.810 %)
Storing new data : 0.000 s ( 1.379 %)
Checking convergence : 0.000 s ( 1.485 %)
Final printing : 0.000 s (13.733 %)
Total time : 0.002 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 7 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 4.319395 0.231422 -0.312042
C 3.136158 -0.232097 0.163677
C 1.837599 0.240574 -0.258012
C 0.647086 -0.233247 0.227922
C -0.647131 0.232792 -0.187481
C -1.837758 -0.240904 0.298334
C -3.136089 0.232087 -0.123667
C -4.319693 -0.230946 0.351592
H 5.280483 -0.166335 0.046136
H 4.355622 1.025198 -1.076354
H 3.142772 -1.028955 0.929831
H 1.816780 1.037573 -1.024053
H 0.671854 -1.030312 0.993931
H -0.671527 1.029856 -0.953498
H -1.816891 -1.037899 1.064370
H -3.141821 1.028944 -0.889841
H -4.356196 -1.024721 1.115909
H -5.280643 0.166971 -0.006742
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 8.162473 0.437325 -0.589673
1 C 6.0000 0 12.011 5.926480 -0.438600 0.309305
2 C 6.0000 0 12.011 3.472559 0.454619 -0.487572
3 C 6.0000 0 12.011 1.222815 -0.440773 0.430710
4 C 6.0000 0 12.011 -1.222901 0.439913 -0.354288
5 C 6.0000 0 12.011 -3.472859 -0.455242 0.563770
6 C 6.0000 0 12.011 -5.926349 0.438580 -0.233697
7 C 6.0000 0 12.011 -8.163038 -0.436426 0.664413
8 H 1.0000 0 1.008 9.978666 -0.314328 0.087184
9 H 1.0000 0 1.008 8.230932 1.937344 -2.034015
10 H 1.0000 0 1.008 5.938978 -1.944443 1.757125
11 H 1.0000 0 1.008 3.433216 1.960728 -1.935179
12 H 1.0000 0 1.008 1.269620 -1.947007 1.878257
13 H 1.0000 0 1.008 -1.269002 1.946145 -1.801850
14 H 1.0000 0 1.008 -3.433426 -1.961344 2.011367
15 H 1.0000 0 1.008 -5.937181 1.944423 -1.681556
16 H 1.0000 0 1.008 -8.232018 -1.936441 2.108763
17 H 1.0000 0 1.008 -9.978969 0.315529 -0.012741
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.356910907637 0.00000000 0.00000000
C 2 1 0 1.444816584553 124.72628101 0.00000000
C 3 2 1 1.370386699588 124.34624451 180.00450584
C 4 3 2 1.436923773511 124.59791089 179.99938971
C 5 4 3 1.370399725391 124.60652987 179.99998829
C 6 5 4 1.444807206371 124.33498979 180.00059226
C 7 6 5 1.356904838357 124.73866395 179.99546470
H 1 2 3 1.100087447810 121.61215583 180.00050832
H 1 2 3 1.102527193940 121.17355725 0.00000000
H 2 1 3 1.105448785702 118.94739161 179.99952021
H 3 2 1 1.105648754852 117.06254298 0.00000000
H 4 3 2 1.105755594037 118.38665086 0.00000000
H 5 4 3 1.105752163654 116.99614668 0.00000000
H 6 5 4 1.105643259624 118.58012638 0.00000000
H 7 6 5 1.105458309046 116.30051316 0.00000000
H 8 7 6 1.102538258124 121.15561206 0.00000000
H 8 7 6 1.100075092829 121.63070517 179.99951781
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.564190003564 0.00000000 0.00000000
C 2 1 0 2.730307658553 124.72628101 0.00000000
C 3 2 1 2.589655559790 124.34624451 180.00450584
C 4 3 2 2.715392407257 124.59791089 179.99938971
C 5 4 3 2.589680174990 124.60652987 179.99998829
C 6 5 4 2.730289936357 124.33498979 180.00059226
C 7 6 5 2.564178534287 124.73866395 179.99546470
H 1 2 3 2.078863999726 121.61215583 180.00050832
H 1 2 3 2.083474451748 121.17355725 0.00000000
H 2 1 3 2.088995460052 118.94739161 179.99952021
H 3 2 1 2.089373346981 117.06254298 0.00000000
H 4 3 2 2.089575243781 118.38665086 0.00000000
H 5 4 3 2.089568761297 116.99614668 0.00000000
H 6 5 4 2.089362962506 118.58012638 0.00000000
H 7 6 5 2.089013456564 116.30051316 0.00000000
H 8 7 6 2.083495360025 121.15561206 0.00000000
H 8 7 6 2.078840652195 121.63070517 179.99951781
---------------------
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
---------------------------------
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
************************************************************
* 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 ... 18
Number of basis functions ... 162
Number of shells ... 78
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 ... 502
# of shells in Aux-J ... 170
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 = 78
=> 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 ... 3081
Shell pairs after pre-screening ... 2575
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6652
la=0 lb=0: 848 shell pairs
la=1 lb=0: 962 shell pairs
la=1 lb=1: 289 shell pairs
la=2 lb=0: 284 shell pairs
la=2 lb=1: 166 shell pairs
la=2 lb=2: 26 shell pairs
Checking whether 4 symmetric matrices of dimension 162 fit in memory
:Max Core in MB = 4096.00
MB in use = 6.82
MB left = 4089.18
MB needed = 0.40
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.407431459626 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.024e-03
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 ... 0.004 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 ... 80724
Total number of batches ... 1269
Average number of points per batch ... 63
Average number of grid points per atom ... 4485
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: 20.6 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 .... 502
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 58
Basis Dimension Dim .... 162
Nuclear Repulsion ENuc .... 295.4074314596 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 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 9.4 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 ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -310.1591739806627288 0.00e+00 3.18e-05 1.52e-04 1.18e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -310.1591741340446902 -1.53e-07 1.23e-05 5.82e-05 1.47e-05 0.1
3 -310.1591741423437156 -8.30e-09 6.43e-06 3.12e-05 1.71e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 3 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.15917414484926 Eh -8439.86020 eV
Components:
Nuclear Repulsion : 295.40743145962648 Eh 8038.44488 eV
Electronic Energy : -605.56660560447574 Eh -16478.30508 eV
One Electron Energy: -1001.16958496376628 Eh -27243.20942 eV
Two Electron Energy: 395.60297935929054 Eh 10764.90435 eV
Virial components:
Potential Energy : -616.64473827022812 Eh -16779.75639 eV
Kinetic Energy : 306.48556412537886 Eh 8339.89619 eV
Virial Ratio : 2.01198624160310
DFT components:
N(Alpha) : 29.000023005052 electrons
N(Beta) : 29.000023005052 electrons
N(Total) : 58.000046010104 electrons
E(X) : -44.592064373130 Eh
E(C) : -1.876990167814 Eh
E(XC) : -46.469054540943 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 8.2990e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1165e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.4253e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 8.6380e-05 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7104e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.7815e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.907944 -269.6089
1 2.0000 -9.907895 -269.6075
2 2.0000 -9.907769 -269.6041
3 2.0000 -9.907739 -269.6033
4 2.0000 -9.907185 -269.5882
5 2.0000 -9.907110 -269.5862
6 2.0000 -9.901071 -269.4218
7 2.0000 -9.901008 -269.4201
8 2.0000 -0.742591 -20.2069
9 2.0000 -0.718313 -19.5463
10 2.0000 -0.681615 -18.5477
11 2.0000 -0.635004 -17.2793
12 2.0000 -0.564443 -15.3593
13 2.0000 -0.506819 -13.7913
14 2.0000 -0.499963 -13.6047
15 2.0000 -0.485081 -13.1997
16 2.0000 -0.430982 -11.7276
17 2.0000 -0.422015 -11.4836
18 2.0000 -0.395530 -10.7629
19 2.0000 -0.374685 -10.1957
20 2.0000 -0.351094 -9.5538
21 2.0000 -0.339882 -9.2487
22 2.0000 -0.323749 -8.8097
23 2.0000 -0.314942 -8.5700
24 2.0000 -0.309897 -8.4327
25 2.0000 -0.304387 -8.2828
26 2.0000 -0.285610 -7.7718
27 2.0000 -0.240661 -6.5487
28 2.0000 -0.182844 -4.9754
29 0.0000 -0.095116 -2.5882
30 0.0000 -0.026501 -0.7211
31 0.0000 0.027189 0.7399
32 0.0000 0.035394 0.9631
33 0.0000 0.050690 1.3794
34 0.0000 0.062355 1.6968
35 0.0000 0.065535 1.7833
36 0.0000 0.067893 1.8475
37 0.0000 0.088715 2.4141
38 0.0000 0.097935 2.6649
39 0.0000 0.108092 2.9413
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.049748
1 C : -0.013350
2 C : -0.003305
3 C : 0.001261
4 C : 0.001126
5 C : -0.003125
6 C : -0.013358
7 C : -0.049631
8 H : 0.036564
9 H : 0.029227
10 H : 0.004591
11 H : -0.002873
12 H : -0.002423
13 H : -0.002425
14 H : -0.002883
15 H : 0.004577
16 H : 0.029213
17 H : 0.036561
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.138797 s : 3.138797
pz : 0.966489 p : 2.888733
px : 0.959615
py : 0.962630
dz2 : 0.002613 d : 0.022217
dxz : 0.005187
dyz : 0.003002
dx2y2 : 0.006008
dxy : 0.005407
1 C s : 3.153395 s : 3.153395
pz : 0.945099 p : 2.827051
px : 0.939152
py : 0.942800
dz2 : 0.003850 d : 0.032904
dxz : 0.008255
dyz : 0.003918
dx2y2 : 0.008508
dxy : 0.008372
2 C s : 3.178507 s : 3.178507
pz : 0.942652 p : 2.793288
px : 0.911756
py : 0.938879
dz2 : 0.003639 d : 0.031510
dxz : 0.007949
dyz : 0.003855
dx2y2 : 0.008015
dxy : 0.008053
3 C s : 3.179963 s : 3.179963
pz : 0.941189 p : 2.786883
px : 0.908251
py : 0.937443
dz2 : 0.003659 d : 0.031894
dxz : 0.008111
dyz : 0.003864
dx2y2 : 0.008062
dxy : 0.008198
4 C s : 3.179997 s : 3.179997
pz : 0.941234 p : 2.786984
px : 0.908263
py : 0.937488
dz2 : 0.003658 d : 0.031893
dxz : 0.008110
dyz : 0.003864
dx2y2 : 0.008063
dxy : 0.008197
5 C s : 3.178482 s : 3.178482
pz : 0.942578 p : 2.793133
px : 0.911751
py : 0.938804
dz2 : 0.003639 d : 0.031510
dxz : 0.007949
dyz : 0.003855
dx2y2 : 0.008013
dxy : 0.008053
6 C s : 3.153410 s : 3.153410
pz : 0.945118 p : 2.827046
px : 0.939106
py : 0.942822
dz2 : 0.003849 d : 0.032902
dxz : 0.008256
dyz : 0.003918
dx2y2 : 0.008507
dxy : 0.008373
7 C s : 3.138766 s : 3.138766
pz : 0.966477 p : 2.888649
px : 0.959552
py : 0.962620
dz2 : 0.002611 d : 0.022217
dxz : 0.005189
dyz : 0.003000
dx2y2 : 0.006008
dxy : 0.005409
8 H s : 0.940237 s : 0.940237
pz : 0.005754 p : 0.023200
px : 0.011488
py : 0.005957
9 H s : 0.947611 s : 0.947611
pz : 0.009278 p : 0.023161
px : 0.004277
py : 0.009607
10 H s : 0.973159 s : 0.973159
pz : 0.009091 p : 0.022249
px : 0.003692
py : 0.009466
11 H s : 0.980468 s : 0.980468
pz : 0.009208 p : 0.022404
px : 0.003624
py : 0.009572
12 H s : 0.979980 s : 0.979980
pz : 0.009185 p : 0.022443
px : 0.003702
py : 0.009556
13 H s : 0.979982 s : 0.979982
pz : 0.009185 p : 0.022443
px : 0.003702
py : 0.009556
14 H s : 0.980479 s : 0.980479
pz : 0.009208 p : 0.022404
px : 0.003624
py : 0.009572
15 H s : 0.973173 s : 0.973173
pz : 0.009091 p : 0.022249
px : 0.003693
py : 0.009466
16 H s : 0.947627 s : 0.947627
pz : 0.009277 p : 0.023161
px : 0.004278
py : 0.009606
17 H s : 0.940240 s : 0.940240
pz : 0.005755 p : 0.023200
px : 0.011486
py : 0.005958
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.054446
1 C : -0.037741
2 C : -0.030031
3 C : -0.031600
4 C : -0.031651
5 C : -0.029930
6 C : -0.037749
7 C : -0.054390
8 H : 0.030222
9 H : 0.027248
10 H : 0.033321
11 H : 0.031248
12 H : 0.031738
13 H : 0.031732
14 H : 0.031246
15 H : 0.033313
16 H : 0.027250
17 H : 0.030220
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.901558 s : 2.901558
pz : 1.014868 p : 3.090740
px : 1.058613
py : 1.017259
dz2 : 0.007029 d : 0.062148
dxz : 0.014104
dyz : 0.008498
dx2y2 : 0.017709
dxy : 0.014808
1 C s : 2.878280 s : 2.878280
pz : 1.002034 p : 3.070370
px : 1.063092
py : 1.005243
dz2 : 0.009935 d : 0.089091
dxz : 0.021812
dyz : 0.010411
dx2y2 : 0.024551
dxy : 0.022381
2 C s : 2.879108 s : 2.879108
pz : 1.006560 p : 3.065330
px : 1.049270
py : 1.009500
dz2 : 0.009494 d : 0.085593
dxz : 0.020797
dyz : 0.010384
dx2y2 : 0.023560
dxy : 0.021358
3 C s : 2.876104 s : 2.876104
pz : 1.007279 p : 3.068428
px : 1.050966
py : 1.010183
dz2 : 0.009607 d : 0.087069
dxz : 0.021317
dyz : 0.010415
dx2y2 : 0.023889
dxy : 0.021841
4 C s : 2.876110 s : 2.876110
pz : 1.007300 p : 3.068475
px : 1.050971
py : 1.010203
dz2 : 0.009607 d : 0.087066
dxz : 0.021315
dyz : 0.010415
dx2y2 : 0.023892
dxy : 0.021838
5 C s : 2.879102 s : 2.879102
pz : 1.006517 p : 3.065236
px : 1.049259
py : 1.009459
dz2 : 0.009493 d : 0.085591
dxz : 0.020799
dyz : 0.010384
dx2y2 : 0.023555
dxy : 0.021361
6 C s : 2.878275 s : 2.878275
pz : 1.002031 p : 3.070383
px : 1.063112
py : 1.005240
dz2 : 0.009934 d : 0.089091
dxz : 0.021813
dyz : 0.010410
dx2y2 : 0.024552
dxy : 0.022383
7 C s : 2.901548 s : 2.901548
pz : 1.014845 p : 3.090694
px : 1.058612
py : 1.017237
dz2 : 0.007026 d : 0.062148
dxz : 0.014107
dyz : 0.008494
dx2y2 : 0.017710
dxy : 0.014811
8 H s : 0.901949 s : 0.901949
pz : 0.016787 p : 0.067829
px : 0.033619
py : 0.017422
9 H s : 0.905172 s : 0.905172
pz : 0.027987 p : 0.067581
px : 0.010562
py : 0.029032
10 H s : 0.902253 s : 0.902253
pz : 0.026458 p : 0.064426
px : 0.010361
py : 0.027607
11 H s : 0.903112 s : 0.903112
pz : 0.027125 p : 0.065640
px : 0.010254
py : 0.028261
12 H s : 0.902759 s : 0.902759
pz : 0.027013 p : 0.065503
px : 0.010335
py : 0.028155
13 H s : 0.902763 s : 0.902763
pz : 0.027015 p : 0.065505
px : 0.010334
py : 0.028156
14 H s : 0.903114 s : 0.903114
pz : 0.027124 p : 0.065639
px : 0.010255
py : 0.028260
15 H s : 0.902263 s : 0.902263
pz : 0.026459 p : 0.064423
px : 0.010359
py : 0.027606
16 H s : 0.905174 s : 0.905174
pz : 0.027985 p : 0.067576
px : 0.010561
py : 0.029030
17 H s : 0.901951 s : 0.901951
pz : 0.016790 p : 0.067829
px : 0.033613
py : 0.017426
*****************************
* 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 6.0497 6.0000 -0.0497 3.9091 3.9091 -0.0000
1 C 6.0133 6.0000 -0.0133 4.0135 4.0135 -0.0000
2 C 6.0033 6.0000 -0.0033 3.8679 3.8679 -0.0000
3 C 5.9987 6.0000 0.0013 3.8633 3.8633 -0.0000
4 C 5.9989 6.0000 0.0011 3.8633 3.8633 -0.0000
5 C 6.0031 6.0000 -0.0031 3.8678 3.8678 -0.0000
6 C 6.0134 6.0000 -0.0134 4.0135 4.0135 -0.0000
7 C 6.0496 6.0000 -0.0496 3.9090 3.9090 0.0000
8 H 0.9634 1.0000 0.0366 0.9747 0.9747 -0.0000
9 H 0.9708 1.0000 0.0292 0.9829 0.9829 -0.0000
10 H 0.9954 1.0000 0.0046 0.9851 0.9851 0.0000
11 H 1.0029 1.0000 -0.0029 0.9944 0.9944 0.0000
12 H 1.0024 1.0000 -0.0024 0.9941 0.9941 -0.0000
13 H 1.0024 1.0000 -0.0024 0.9941 0.9941 -0.0000
14 H 1.0029 1.0000 -0.0029 0.9944 0.9944 0.0000
15 H 0.9954 1.0000 0.0046 0.9851 0.9851 -0.0000
16 H 0.9708 1.0000 0.0292 0.9829 0.9829 -0.0000
17 H 0.9634 1.0000 0.0366 0.9747 0.9747 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8334 B( 0-C , 3-C ) : 0.1172 B( 0-C , 8-H ) : 0.9429
B( 0-C , 9-H ) : 0.9473 B( 1-C , 2-C ) : 1.1687 B( 1-C , 10-H ) : 0.9563
B( 2-C , 3-C ) : 1.6033 B( 2-C , 5-C ) : 0.1017 B( 2-C , 11-H ) : 0.9608
B( 3-C , 4-C ) : 1.1775 B( 3-C , 12-H ) : 0.9634 B( 4-C , 5-C ) : 1.6033
B( 4-C , 7-C ) : 0.1172 B( 4-C , 13-H ) : 0.9634 B( 5-C , 6-C ) : 1.1687
B( 5-C , 14-H ) : 0.9608 B( 6-C , 7-C ) : 1.8334 B( 6-C , 15-H ) : 0.9563
B( 7-C , 16-H ) : 0.9473 B( 7-C , 17-H ) : 0.9430
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.968 sec
Sum of individual times .... 0.869 sec ( 89.8%)
SCF preparation .... 0.489 sec ( 50.6%)
Fock matrix formation .... 0.302 sec ( 31.2%)
Startup .... 0.001 sec ( 0.5% of F)
Split-RI-J .... 0.109 sec ( 36.0% of F)
XC integration .... 0.226 sec ( 74.8% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.067 sec ( 29.5% of XC)
Density eval. .... 0.034 sec ( 14.8% of XC)
XC-Functional eval. .... 0.013 sec ( 5.9% of XC)
XC-Potential eval. .... 0.048 sec ( 21.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.004 sec ( 0.4%)
Total Energy calculation .... 0.002 sec ( 0.2%)
Population analysis .... 0.031 sec ( 3.2%)
Orbital Transformation .... 0.007 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.009 sec ( 0.9%)
SOSCF solution .... 0.025 sec ( 2.5%)
Finished LeanSCF after 1.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.013862706
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.173036850610
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 18
Number of basis functions ... 162
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 ... -0.000085 -0.000063 0.037858
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 : -310.1591741448492598 Eh
Basis : AO
X Y Z
Electronic contribution: -0.001289806 -0.000762054 0.000765656
Nuclear contribution : 0.000826823 0.000611382 -0.000608814
-----------------------------------------
Total Dipole Moment : -0.000462983 -0.000150672 0.000156842
-----------------------------------------
Magnitude (a.u.) : 0.000511521
Magnitude (Debye) : 0.001300184
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.645880 0.018738 0.018210
Rotational constants in MHz : 19363.008344 561.765408 545.926816
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.000472 0.000196 0.000000
x,y,z [Debye]: -0.001200 0.000499 0.000000
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 7.6 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 ... 34.682 sec (= 0.578 min)
Startup calculation ... 7.964 sec (= 0.133 min) 23.0 %
SCF iterations ... 17.771 sec (= 0.296 min) 51.2 %
Property calculations ... 0.611 sec (= 0.010 min) 1.8 %
SCF Gradient evaluation ... 8.313 sec (= 0.139 min) 24.0 %
Geometry relaxation ... 0.023 sec (= 0.000 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 39 seconds 911 msec
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