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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 11:35:40 2026
* Host name: algochem-pc1
* Process ID: 21921
* Working dir.: /home/kilian/NMRProject/Butadien/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) 1.3229 0.799315
2. B(C 2,C 1) 1.4559 0.490382
3. B(C 3,C 2) 1.3427 0.743367
4. B(C 4,C 3) 1.4584 0.485992
5. B(C 5,C 4) 1.3222 0.801395
6. B(C 6,C 5) 1.4579 0.486857
7. B(C 7,C 6) 1.3407 0.748911
8. B(H 8,C 0) 1.0804 0.373029
9. B(H 9,C 0) 1.0812 0.371917
10. B(H 10,C 1) 1.0804 0.373058
11. B(H 11,C 2) 1.0870 0.364136
12. B(H 12,C 3) 1.0816 0.371326
13. B(H 13,C 4) 1.0810 0.372178
14. B(H 14,C 5) 1.0802 0.373248
15. B(H 15,C 6) 1.0821 0.370747
16. B(H 16,C 7) 1.0780 0.376279
17. B(H 17,C 7) 1.0822 0.370602
18. A(C 1,C 0,H 8) 121.4559 0.370768
19. A(H 8,C 0,H 9) 118.0428 0.293950
20. A(C 1,C 0,H 9) 120.5013 0.370578
21. A(C 2,C 1,H 10) 119.9954 0.341275
22. A(C 0,C 1,C 2) 120.2837 0.435592
23. A(C 0,C 1,H 10) 119.7210 0.370773
24. A(C 1,C 2,C 3) 122.2182 0.429946
25. A(C 1,C 2,H 11) 119.6823 0.339897
26. A(C 3,C 2,H 11) 118.0994 0.364669
27. A(C 2,C 3,H 12) 116.0164 0.365891
28. A(C 2,C 3,C 4) 121.2766 0.429253
29. A(C 4,C 3,H 12) 122.7069 0.340497
30. A(C 3,C 4,C 5) 123.1184 0.435091
31. A(C 5,C 4,H 13) 119.3415 0.370789
32. A(C 3,C 4,H 13) 117.5402 0.340628
33. A(C 4,C 5,C 6) 123.4871 0.435231
34. A(C 6,C 5,H 14) 116.7379 0.340893
35. A(C 4,C 5,H 14) 119.7750 0.370972
36. A(C 5,C 6,C 7) 122.1073 0.429963
37. A(C 7,C 6,H 15) 115.8347 0.366260
38. A(C 5,C 6,H 15) 122.0580 0.340510
39. A(H 16,C 7,H 17) 117.7685 0.294188
40. A(C 6,C 7,H 17) 119.4236 0.366235
41. A(C 6,C 7,H 16) 122.8079 0.367191
42. D(H 10,C 1,C 0,H 9) -179.9997 0.046160
43. D(C 2,C 1,C 0,H 9) 0.0003 0.046160
44. D(C 2,C 1,C 0,H 8) -180.0000 0.046160
45. D(H 10,C 1,C 0,H 8) 0.0000 0.046160
46. D(H 11,C 2,C 1,C 0) -0.0001 0.016374
47. D(C 3,C 2,C 1,C 0) 179.9989 0.016374
48. D(H 11,C 2,C 1,H 10) 179.9999 0.016374
49. D(C 3,C 2,C 1,H 10) -0.0011 0.016374
50. D(H 12,C 3,C 2,H 11) 179.9991 0.039341
51. D(H 12,C 3,C 2,C 1) 0.0001 0.039341
52. D(C 4,C 3,C 2,H 11) -0.0006 0.039341
53. D(C 4,C 3,C 2,C 1) -179.9996 0.039341
54. D(H 13,C 4,C 3,C 2) 0.0004 0.016081
55. D(C 5,C 4,C 3,H 12) 0.0006 0.016081
56. D(C 5,C 4,C 3,C 2) -179.9997 0.016081
57. D(H 13,C 4,C 3,H 12) -179.9993 0.016081
58. D(H 14,C 5,C 4,H 13) -0.0019 0.046426
59. D(H 14,C 5,C 4,C 3) 179.9983 0.046426
60. D(C 6,C 5,C 4,H 13) 179.9994 0.046426
61. D(C 6,C 5,C 4,C 3) -0.0004 0.046426
62. D(H 15,C 6,C 5,H 14) -179.9965 0.016139
63. D(H 15,C 6,C 5,C 4) 0.0023 0.016139
64. D(C 7,C 6,C 5,H 14) 0.0027 0.016139
65. D(C 7,C 6,C 5,C 4) -179.9986 0.016139
66. D(H 17,C 7,C 6,H 15) -179.9991 0.039987
67. D(H 17,C 7,C 6,C 5) 0.0016 0.039987
68. D(H 16,C 7,C 6,H 15) -0.0009 0.039987
69. D(H 16,C 7,C 6,C 5) 179.9999 0.039987
-----------------------------------------------------------------
Number of atoms .... 18
Number of degrees of freedom .... 69
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.863336 -0.891478 0.794706
C 2.709722 -0.673046 0.185075
C 1.532518 -0.296210 0.954457
C 0.342993 -0.065406 0.376009
C -0.823144 0.311061 1.166764
C -2.010827 0.546623 0.635505
C -2.285009 0.456495 -0.793546
C -3.500802 0.701498 -1.302698
H 4.748594 -1.171940 0.242511
H 3.943989 -0.792692 1.868369
H 2.643382 -0.775363 -0.888398
H 1.605016 -0.194722 2.034244
H 0.308985 -0.175937 -0.699435
H -0.694815 0.397614 2.236644
H -2.838427 0.822181 1.272734
H -1.519442 0.187553 -1.509402
H -3.716085 0.638215 -2.357123
H -4.309987 0.975555 -0.638458
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.300647 -1.684649 1.501777
1 C 6.0000 0 12.011 5.120632 -1.271873 0.349741
2 C 6.0000 0 12.011 2.896039 -0.559756 1.803662
3 C 6.0000 0 12.011 0.648163 -0.123599 0.710554
4 C 6.0000 0 12.011 -1.555517 0.587820 2.204864
5 C 6.0000 0 12.011 -3.799912 1.032968 1.200930
6 C 6.0000 0 12.011 -4.318041 0.862651 -1.499585
7 C 6.0000 0 12.011 -6.615557 1.325639 -2.461742
8 H 1.0000 0 1.008 8.973542 -2.214646 0.458279
9 H 1.0000 0 1.008 7.453059 -1.497971 3.530706
10 H 1.0000 0 1.008 4.995268 -1.465224 -1.678829
11 H 1.0000 0 1.008 3.033041 -0.367971 3.844164
12 H 1.0000 0 1.008 0.583897 -0.332473 -1.321741
13 H 1.0000 0 1.008 -1.313010 0.751382 4.226645
14 H 1.0000 0 1.008 -5.363850 1.553697 2.405119
15 H 1.0000 0 1.008 -2.871329 0.354424 -2.852356
16 H 1.0000 0 1.008 -7.022383 1.206052 -4.454317
17 H 1.0000 0 1.008 -8.144695 1.843532 -1.206511
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.322946618644 0.00000000 0.00000000
C 2 1 0 1.455940689189 120.28367865 0.00000000
C 3 2 1 1.342699631617 122.21823137 179.99886861
C 4 3 2 1.458388279877 121.27664770 180.00042214
C 5 4 3 1.322239195234 123.11835526 180.00027381
C 6 5 4 1.457904518859 123.48712221 0.00000000
C 7 6 5 1.340677011052 122.10728639 180.00143690
H 1 2 3 1.080398064619 121.45585566 180.00002451
H 1 2 3 1.081210348533 120.50130713 0.00000000
H 2 1 3 1.080376807331 119.72096712 179.99998867
H 3 2 1 1.086966301003 119.68231958 0.00000000
H 4 3 2 1.081643861519 116.01643407 0.00000000
H 5 4 3 1.081019411690 117.54016663 0.00000000
H 6 5 4 1.080238293065 119.77500801 179.99826388
H 7 6 5 1.082068594678 122.05799262 0.00000000
H 8 7 6 1.078036914397 122.80788281 179.99991111
H 8 7 6 1.082174838496 119.42361547 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.500006799034 0.00000000 0.00000000
C 2 1 0 2.751329169800 120.28367865 0.00000000
C 3 2 1 2.537334583873 122.21823137 179.99886861
C 4 3 2 2.755954445888 121.27664770 180.00042214
C 5 4 3 2.498669962529 123.11835526 180.00027381
C 6 5 4 2.755040270049 123.48712221 0.00000000
C 7 6 5 2.533512384931 122.10728639 180.00143690
H 1 2 3 2.041656457749 121.45585566 180.00002451
H 1 2 3 2.043191451888 120.50130713 0.00000000
H 2 1 3 2.041616287295 119.72096712 179.99998867
H 3 2 1 2.054068625698 119.68231958 0.00000000
H 4 3 2 2.044010672707 116.01643407 0.00000000
H 5 4 3 2.042830633546 117.54016663 0.00000000
H 6 5 4 2.041354533268 119.77500801 179.99826388
H 7 6 5 2.044813302059 122.05799262 0.00000000
H 8 7 6 2.037194530468 122.80788281 179.99991111
H 8 7 6 2.045014073778 119.42361547 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 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 ... 2669
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6892
la=0 lb=0: 874 shell pairs
la=1 lb=0: 996 shell pairs
la=1 lb=1: 303 shell pairs
la=2 lb=0: 295 shell pairs
la=2 lb=1: 173 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 = 6.73
MB left = 4089.27
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= 305.737387179720 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.235e-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 ... 80529
Total number of batches ... 1267
Average number of points per batch ... 63
Average number of grid points per atom ... 4474
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 20.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 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 .... 305.7373871797 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 = 57.998514804
EX = -43.800010776
EC = -1.866543067
EX+EC = -45.666553843
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: 9.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -309.9686417791106692 0.00e+00 8.94e-03 6.04e-02 1.36e-01 0.700 0.1
2 -310.0506774941705430 -8.20e-02 6.78e-03 3.74e-02 7.03e-02 0.700 0.1
***Turning on AO-DIIS***
3 -310.0841277748207290 -3.35e-02 2.75e-03 1.11e-02 2.51e-02 0.700 0.1
4 -310.1029306535704677 -1.88e-02 4.35e-03 1.88e-02 1.17e-02 0.000 0.1
5 -310.1433809699446442 -4.05e-02 9.00e-04 4.22e-03 4.28e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -310.1436068880609014 -2.26e-04 3.29e-04 1.50e-03 1.14e-03 0.1
*** Restarting incremental Fock matrix formation ***
7 -310.1436217223474046 -1.48e-05 2.07e-04 1.39e-03 2.67e-04 0.1
8 -310.1436179378038673 3.78e-06 1.01e-04 1.10e-03 5.40e-04 0.1
9 -310.1436233391034989 -5.40e-06 7.91e-05 4.99e-04 1.15e-04 0.1
10 -310.1436226195252743 7.20e-07 4.77e-05 4.13e-04 2.11e-04 0.1
11 -310.1436235580095513 -9.38e-07 2.90e-05 2.14e-04 3.88e-05 0.1
12 -310.1436234728410568 8.52e-08 1.80e-05 1.39e-04 5.91e-05 0.1
13 -310.1436235987649184 -1.26e-07 8.27e-06 7.25e-05 1.21e-05 0.1
14 -310.1436235847733656 1.40e-08 5.77e-06 5.30e-05 3.16e-05 0.1
15 -310.1436236016335783 -1.69e-08 2.48e-06 1.77e-05 2.94e-06 0.1
16 -310.1436236030314717 -1.40e-09 1.63e-06 1.16e-05 4.63e-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 : -310.14362360039769 Eh -8439.43705 eV
Components:
Nuclear Repulsion : 305.73738717972032 Eh 8319.53726 eV
Electronic Energy : -615.88101078011800 Eh -16758.97431 eV
One Electron Energy: -1021.76601010491720 Eh -27803.66665 eV
Two Electron Energy: 405.88499932479920 Eh 11044.69233 eV
Virial components:
Potential Energy : -617.21917329060466 Eh -16795.38757 eV
Kinetic Energy : 307.07554969020697 Eh 8355.95052 eV
Virial Ratio : 2.00999126733889
DFT components:
N(Alpha) : 29.000018357428 electrons
N(Beta) : 29.000018357428 electrons
N(Total) : 58.000036714856 electrons
E(X) : -44.731869267488 Eh
E(C) : -1.886195901502 Eh
E(XC) : -46.618065168990 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3979e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1582e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6343e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1433e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.6293e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.7697e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.900427 -269.4043
1 2.0000 -9.900208 -269.3983
2 2.0000 -9.899054 -269.3669
3 2.0000 -9.898410 -269.3494
4 2.0000 -9.898384 -269.3487
5 2.0000 -9.896896 -269.3082
6 2.0000 -9.892011 -269.1753
7 2.0000 -9.890709 -269.1399
8 2.0000 -0.748592 -20.3702
9 2.0000 -0.722354 -19.6562
10 2.0000 -0.682600 -18.5745
11 2.0000 -0.642038 -17.4707
12 2.0000 -0.553304 -15.0562
13 2.0000 -0.525647 -14.3036
14 2.0000 -0.500557 -13.6208
15 2.0000 -0.477018 -12.9803
16 2.0000 -0.440675 -11.9914
17 2.0000 -0.423928 -11.5357
18 2.0000 -0.397942 -10.8285
19 2.0000 -0.374442 -10.1891
20 2.0000 -0.346017 -9.4156
21 2.0000 -0.340952 -9.2778
22 2.0000 -0.332635 -9.0515
23 2.0000 -0.317439 -8.6380
24 2.0000 -0.313587 -8.5331
25 2.0000 -0.296174 -8.0593
26 2.0000 -0.286475 -7.7954
27 2.0000 -0.238916 -6.5012
28 2.0000 -0.185862 -5.0575
29 0.0000 -0.081648 -2.2218
30 0.0000 -0.028564 -0.7773
31 0.0000 0.024874 0.6769
32 0.0000 0.035421 0.9639
33 0.0000 0.067056 1.8247
34 0.0000 0.067220 1.8291
35 0.0000 0.070794 1.9264
36 0.0000 0.073099 1.9891
37 0.0000 0.085469 2.3257
38 0.0000 0.110670 3.0115
39 0.0000 0.117421 3.1952
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.022285
1 C : -0.000449
2 C : -0.004203
3 C : 0.011833
4 C : 0.023275
5 C : 0.014289
6 C : -0.010311
7 C : -0.029450
8 H : 0.022038
9 H : 0.018358
10 H : -0.005552
11 H : -0.012853
12 H : -0.010808
13 H : -0.015479
14 H : -0.016421
15 H : -0.001703
16 H : 0.022621
17 H : 0.017099
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.109064 s : 3.109064
pz : 0.923646 p : 2.888727
px : 0.969228
py : 0.995853
dz2 : 0.007218 d : 0.024494
dxz : 0.007840
dyz : 0.001399
dx2y2 : 0.003843
dxy : 0.004195
1 C s : 3.140209 s : 3.140209
pz : 0.892915 p : 2.825732
px : 0.962749
py : 0.970069
dz2 : 0.009325 d : 0.034508
dxz : 0.009510
dyz : 0.002445
dx2y2 : 0.005866
dxy : 0.007362
2 C s : 3.181501 s : 3.181501
pz : 0.881884 p : 2.789570
px : 0.935385
py : 0.972301
dz2 : 0.008882 d : 0.033132
dxz : 0.009180
dyz : 0.002204
dx2y2 : 0.005776
dxy : 0.007090
3 C s : 3.161349 s : 3.161349
pz : 0.887881 p : 2.794054
px : 0.928823
py : 0.977350
dz2 : 0.008940 d : 0.032764
dxz : 0.008870
dyz : 0.002278
dx2y2 : 0.005710
dxy : 0.006966
4 C s : 3.147539 s : 3.147539
pz : 0.849755 p : 2.795325
px : 0.959776
py : 0.985794
dz2 : 0.008891 d : 0.033862
dxz : 0.009244
dyz : 0.002235
dx2y2 : 0.006005
dxy : 0.007488
5 C s : 3.141558 s : 3.141558
pz : 0.895897 p : 2.810459
px : 0.931269
py : 0.983293
dz2 : 0.008011 d : 0.033693
dxz : 0.011691
dyz : 0.004681
dx2y2 : 0.004126
dxy : 0.005184
6 C s : 3.140875 s : 3.140875
pz : 0.921340 p : 2.835880
px : 0.947639
py : 0.966900
dz2 : 0.007781 d : 0.033556
dxz : 0.012001
dyz : 0.004868
dx2y2 : 0.003943
dxy : 0.004963
7 C s : 3.117316 s : 3.117316
pz : 0.911581 p : 2.888394
px : 0.980361
py : 0.996452
dz2 : 0.005987 d : 0.023740
dxz : 0.008802
dyz : 0.001227
dx2y2 : 0.003630
dxy : 0.004095
8 H s : 0.953627 s : 0.953627
pz : 0.007128 p : 0.024335
px : 0.011217
py : 0.005990
9 H s : 0.957263 s : 0.957263
pz : 0.014239 p : 0.024378
px : 0.004813
py : 0.005326
10 H s : 0.982063 s : 0.982063
pz : 0.014485 p : 0.023489
px : 0.004037
py : 0.004966
11 H s : 0.989565 s : 0.989565
pz : 0.014315 p : 0.023288
px : 0.004004
py : 0.004969
12 H s : 0.986616 s : 0.986616
pz : 0.014466 p : 0.024193
px : 0.004501
py : 0.005226
13 H s : 0.991971 s : 0.991971
pz : 0.014244 p : 0.023508
px : 0.004183
py : 0.005081
14 H s : 0.992891 s : 0.992891
pz : 0.007323 p : 0.023530
px : 0.010448
py : 0.005759
15 H s : 0.977668 s : 0.977668
pz : 0.008394 p : 0.024035
px : 0.009956
py : 0.005685
16 H s : 0.953012 s : 0.953012
pz : 0.014001 p : 0.024366
px : 0.004963
py : 0.005402
17 H s : 0.958625 s : 0.958625
pz : 0.008268 p : 0.024276
px : 0.010143
py : 0.005865
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.046439
1 C : -0.031010
2 C : -0.021971
3 C : -0.028183
4 C : -0.029055
5 C : -0.030213
6 C : -0.030734
7 C : -0.045023
8 H : 0.023966
9 H : 0.023134
10 H : 0.029524
11 H : 0.027651
12 H : 0.026109
13 H : 0.030189
14 H : 0.029324
15 H : 0.028185
16 H : 0.023543
17 H : 0.021004
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.880575 s : 2.880575
pz : 1.052282 p : 3.097085
px : 1.063244
py : 0.981559
dz2 : 0.021049 d : 0.068780
dxz : 0.023523
dyz : 0.003347
dx2y2 : 0.011377
dxy : 0.009485
1 C s : 2.865284 s : 2.865284
pz : 1.050820 p : 3.072479
px : 1.064395
py : 0.957264
dz2 : 0.025795 d : 0.093246
dxz : 0.029559
dyz : 0.005368
dx2y2 : 0.015915
dxy : 0.016609
2 C s : 2.869434 s : 2.869434
pz : 1.047446 p : 3.062915
px : 1.051367
py : 0.964102
dz2 : 0.025194 d : 0.089622
dxz : 0.028235
dyz : 0.004910
dx2y2 : 0.015672
dxy : 0.015611
3 C s : 2.865533 s : 2.865533
pz : 1.051265 p : 3.073687
px : 1.052393
py : 0.970029
dz2 : 0.025041 d : 0.088963
dxz : 0.027931
dyz : 0.005131
dx2y2 : 0.015467
dxy : 0.015393
4 C s : 2.858536 s : 2.858536
pz : 1.042815 p : 3.077441
px : 1.061108
py : 0.973519
dz2 : 0.025350 d : 0.093078
dxz : 0.029323
dyz : 0.004907
dx2y2 : 0.016545
dxy : 0.016953
5 C s : 2.859135 s : 2.859135
pz : 1.035951 p : 3.078542
px : 1.067044
py : 0.975547
dz2 : 0.024617 d : 0.092537
dxz : 0.034032
dyz : 0.010241
dx2y2 : 0.012037
dxy : 0.011610
6 C s : 2.868939 s : 2.868939
pz : 1.036812 p : 3.071645
px : 1.076127
py : 0.958706
dz2 : 0.023425 d : 0.090150
dxz : 0.033626
dyz : 0.010685
dx2y2 : 0.011327
dxy : 0.011086
7 C s : 2.885230 s : 2.885230
pz : 1.046106 p : 3.093242
px : 1.065954
py : 0.981182
dz2 : 0.017673 d : 0.066551
dxz : 0.026183
dyz : 0.002913
dx2y2 : 0.010516
dxy : 0.009266
8 H s : 0.905326 s : 0.905326
pz : 0.020676 p : 0.070708
px : 0.031991
py : 0.018042
9 H s : 0.906259 s : 0.906259
pz : 0.042471 p : 0.070608
px : 0.012119
py : 0.016018
10 H s : 0.901892 s : 0.901892
pz : 0.042320 p : 0.068584
px : 0.012078
py : 0.014187
11 H s : 0.903777 s : 0.903777
pz : 0.042542 p : 0.068571
px : 0.011521
py : 0.014508
12 H s : 0.902452 s : 0.902452
pz : 0.043251 p : 0.071438
px : 0.013018
py : 0.015168
13 H s : 0.900515 s : 0.900515
pz : 0.042002 p : 0.069297
px : 0.012231
py : 0.015064
14 H s : 0.901167 s : 0.901167
pz : 0.022879 p : 0.069509
px : 0.029589
py : 0.017041
15 H s : 0.901523 s : 0.901523
pz : 0.026088 p : 0.070292
px : 0.028164
py : 0.016040
16 H s : 0.905307 s : 0.905307
pz : 0.041732 p : 0.071150
px : 0.013222
py : 0.016196
17 H s : 0.908398 s : 0.908398
pz : 0.024224 p : 0.070598
px : 0.028716
py : 0.017658
*****************************
* 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 6.0223 6.0000 -0.0223 3.9239 3.9239 -0.0000
1 C 6.0004 6.0000 -0.0004 4.0045 4.0045 0.0000
2 C 6.0042 6.0000 -0.0042 3.8879 3.8879 -0.0000
3 C 5.9882 6.0000 0.0118 3.8740 3.8740 -0.0000
4 C 5.9767 6.0000 0.0233 3.8643 3.8643 0.0000
5 C 5.9857 6.0000 0.0143 3.8742 3.8742 0.0000
6 C 6.0103 6.0000 -0.0103 4.0263 4.0263 -0.0000
7 C 6.0294 6.0000 -0.0294 3.9321 3.9321 0.0000
8 H 0.9780 1.0000 0.0220 0.9733 0.9733 -0.0000
9 H 0.9816 1.0000 0.0184 0.9827 0.9827 -0.0000
10 H 1.0056 1.0000 -0.0056 0.9857 0.9857 -0.0000
11 H 1.0129 1.0000 -0.0129 0.9939 0.9939 -0.0000
12 H 1.0108 1.0000 -0.0108 0.9982 0.9982 -0.0000
13 H 1.0155 1.0000 -0.0155 0.9842 0.9842 0.0000
14 H 1.0164 1.0000 -0.0164 0.9855 0.9855 0.0000
15 H 1.0017 1.0000 -0.0017 0.9874 0.9874 0.0000
16 H 0.9774 1.0000 0.0226 0.9725 0.9725 -0.0000
17 H 0.9829 1.0000 0.0171 0.9828 0.9828 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8729 B( 0-C , 3-C ) : 0.1126 B( 0-C , 8-H ) : 0.9412
B( 0-C , 9-H ) : 0.9473 B( 1-C , 2-C ) : 1.1119 B( 1-C , 10-H ) : 0.9664
B( 2-C , 3-C ) : 1.6792 B( 2-C , 11-H ) : 0.9732 B( 3-C , 4-C ) : 1.1140
B( 3-C , 12-H ) : 0.9612 B( 4-C , 5-C ) : 1.6655 B( 4-C , 7-C ) : 0.1126
B( 4-C , 13-H ) : 0.9685 B( 5-C , 6-C ) : 1.1241 B( 5-C , 14-H ) : 0.9612
B( 6-C , 7-C ) : 1.8896 B( 6-C , 15-H ) : 0.9554 B( 7-C , 16-H ) : 0.9426
B( 7-C , 17-H ) : 0.9483
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.708 sec
Sum of individual times .... 1.636 sec ( 95.8%)
SCF preparation .... 0.420 sec ( 24.6%)
Fock matrix formation .... 1.054 sec ( 61.7%)
Startup .... 0.003 sec ( 0.2% of F)
Split-RI-J .... 0.321 sec ( 30.4% of F)
XC integration .... 0.717 sec ( 68.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.210 sec ( 29.3% of XC)
Density eval. .... 0.101 sec ( 14.0% of XC)
XC-Functional eval. .... 0.043 sec ( 6.0% of XC)
XC-Potential eval. .... 0.123 sec ( 17.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.020 sec ( 1.2%)
Total Energy calculation .... 0.012 sec ( 0.7%)
Population analysis .... 0.006 sec ( 0.3%)
Orbital Transformation .... 0.009 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.051 sec ( 3.0%)
SOSCF solution .... 0.064 sec ( 3.8%)
Finished LeanSCF after 1.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.014600595
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.158224195436
------------------------- --------------------
************************************************************
* 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 : 0.000307294 -0.000072459 0.000033381
2 C : 0.000246494 -0.000069654 -0.000077452
3 C : 0.000185550 -0.000036010 0.000090172
4 C : 0.000037990 -0.000006331 0.000027893
5 C : -0.000075625 0.000045517 0.000242062
6 C : -0.000206668 0.000063450 0.000110612
7 C : -0.000216251 0.000034997 -0.000168085
8 C : -0.000288918 0.000047867 -0.000214586
9 H : 0.000057653 -0.000014728 -0.000003990
10 H : 0.000068410 -0.000015644 0.000011829
11 H : 0.000067619 -0.000020246 -0.000031531
12 H : 0.000032244 -0.000003678 0.000038989
13 H : 0.000035378 -0.000011099 -0.000021081
14 H : -0.000027243 0.000015642 0.000080374
15 H : -0.000048155 0.000017085 0.000046582
16 H : -0.000073540 0.000009858 -0.000075626
17 H : -0.000045160 0.000005642 -0.000050178
18 H : -0.000057075 0.000009792 -0.000039364
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 ... 0.0007770893
RMS gradient ... 0.0001057485
MAX gradient ... 0.0003072939
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.023888273 0.005411766 -0.004670013
2 C : 0.025720750 -0.008142582 -0.016011827
3 C : -0.015396809 0.005520963 0.015342642
4 C : 0.015854245 -0.006195270 -0.020309338
5 C : -0.043691241 0.011667361 0.007635034
6 C : 0.028051658 -0.003110741 0.034675509
7 C : 0.009463512 -0.003545615 -0.010955911
8 C : 0.003141272 -0.001175891 -0.003631142
9 H : -0.012796188 0.003787476 0.005570829
10 H : -0.003013074 -0.000828685 -0.014100142
11 H : 0.005286670 0.000407040 0.015558106
12 H : -0.005839103 0.000196603 -0.011188427
13 H : 0.007172633 -0.000341856 0.012809205
14 H : -0.004448715 -0.000497990 -0.014471942
15 H : 0.012977968 -0.004091287 -0.007950835
16 H : -0.013995524 0.003836308 0.003307189
17 H : 0.002682834 0.001001243 0.015101682
18 H : 0.012717384 -0.003898843 -0.006710620
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001028831 -0.0000173071 -0.0001252520
Norm of the Cartesian gradient ... 0.0968528459
RMS gradient ... 0.0131800029
MAX gradient ... 0.0436912414
-------
TIMINGS
-------
Total SCF gradient time .... 0.414 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.023 sec ( 5.5%)
RI-J Coulomb gradient .... 0.119 sec ( 28.7%)
XC gradient .... 0.240 sec ( 58.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 18
Number of internal coordinates .... 69
Current Energy .... -310.158224195 Eh
Current gradient norm .... 0.096852846 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 .... 0.982887275
Lowest eigenvalues of augmented Hessian:
-0.018297186 0.016081340 0.016138776 0.016374400 0.026947327
Length of the computed step .... 0.187415231
The final length of the internal step .... 0.187415231
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0225621425
Transforming coordinates:
Iter 0: RMS(Cart)= 0.1083715761 RMS(Int)= 1.8528909817
Iter 5: RMS(Cart)= 0.0000000055 RMS(Int)= 0.0000000027
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0124982156 0.0001000000 NO
MAX gradient 0.0609718755 0.0003000000 NO
RMS step 0.0225621425 0.0020000000 NO
MAX step 0.0743838743 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0394 Max(Angles) 2.50
Max(Dihed) 0.03 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) 1.3229 -0.042081 0.0272 1.3502
2. B(C 2,C 1) 1.4559 0.000023 -0.0000 1.4559
3. B(C 3,C 2) 1.3427 -0.031696 0.0220 1.3647
4. B(C 4,C 3) 1.4584 0.003747 -0.0039 1.4545
5. B(C 5,C 4) 1.3222 -0.060972 0.0394 1.3616
6. B(C 6,C 5) 1.4579 0.000432 -0.0005 1.4575
7. B(C 7,C 6) 1.3407 -0.019366 0.0134 1.3540
8. B(H 8,C 0) 1.0804 -0.014316 0.0194 1.0998
9. B(H 9,C 0) 1.0812 -0.014302 0.0194 1.1006
10. B(H 10,C 1) 1.0804 -0.015822 0.0214 1.1018
11. B(H 11,C 2) 1.0870 -0.011486 0.0159 1.1029
12. B(H 12,C 3) 1.0816 -0.012926 0.0176 1.0992
13. B(H 13,C 4) 1.0810 -0.014891 0.0202 1.1012
14. B(H 14,C 5) 1.0802 -0.015677 0.0212 1.1014
15. B(H 15,C 6) 1.0821 -0.013043 0.0177 1.0998
16. B(H 16,C 7) 1.0780 -0.015365 0.0206 1.0986
17. B(H 17,C 7) 1.0822 -0.014616 0.0199 1.1021
18. A(C 1,C 0,H 8) 121.46 -0.001419 0.24 121.70
19. A(H 8,C 0,H 9) 118.04 0.002760 -0.47 117.57
20. A(C 1,C 0,H 9) 120.50 -0.001341 0.23 120.73
21. A(C 2,C 1,H 10) 120.00 0.011893 -1.73 118.27
22. A(C 0,C 1,C 2) 120.28 -0.014692 1.99 122.27
23. A(C 0,C 1,H 10) 119.72 0.002799 -0.26 119.46
24. A(C 1,C 2,C 3) 122.22 -0.008399 1.16 123.37
25. A(C 1,C 2,H 11) 119.68 0.009575 -1.43 118.25
26. A(C 3,C 2,H 11) 118.10 -0.001176 0.27 118.37
27. A(C 2,C 3,H 12) 116.02 -0.003232 0.58 116.59
28. A(C 2,C 3,C 4) 121.28 -0.007778 1.08 122.35
29. A(C 4,C 3,H 12) 122.71 0.011010 -1.66 121.05
30. A(C 3,C 4,C 5) 123.12 -0.018576 2.50 125.62
31. A(C 5,C 4,H 13) 119.34 0.006446 -0.77 118.58
32. A(C 3,C 4,H 13) 117.54 0.012130 -1.74 115.80
33. A(C 4,C 5,C 6) 123.49 -0.016573 2.23 125.72
34. A(C 6,C 5,H 14) 116.74 0.009940 -1.41 115.32
35. A(C 4,C 5,H 14) 119.78 0.006632 -0.82 118.96
36. A(C 5,C 6,C 7) 122.11 -0.004603 0.65 122.75
37. A(C 7,C 6,H 15) 115.83 -0.005029 0.82 116.65
38. A(C 5,C 6,H 15) 122.06 0.009632 -1.46 120.59
39. A(H 16,C 7,H 17) 117.77 0.001695 -0.29 117.48
40. A(C 6,C 7,H 17) 119.42 -0.004214 0.65 120.07
41. A(C 6,C 7,H 16) 122.81 0.002519 -0.36 122.45
42. D(H 10,C 1,C 0,H 9) -180.00 0.000011 -0.01 -180.01
43. D(C 2,C 1,C 0,H 9) 0.00 0.000009 -0.01 -0.01
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 0.000002 -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 0.000007 -0.01 179.99
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 0.000005 -0.01 -0.01
50. D(H 12,C 3,C 2,H 11) 180.00 0.000006 -0.01 179.99
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 0.000010 -0.01 -0.01
53. D(C 4,C 3,C 2,C 1) -180.00 0.000003 -0.00 -180.00
54. D(H 13,C 4,C 3,C 2) 0.00 0.000012 -0.02 -0.02
55. D(C 5,C 4,C 3,H 12) 0.00 0.000019 -0.03 -0.03
56. D(C 5,C 4,C 3,C 2) -180.00 0.000016 -0.03 -180.03
57. D(H 13,C 4,C 3,H 12) -180.00 0.000016 -0.03 -180.03
58. D(H 14,C 5,C 4,H 13) -0.00 0.000003 -0.00 -0.00
59. D(H 14,C 5,C 4,C 3) 180.00 -0.000001 0.00 180.00
60. D(C 6,C 5,C 4,H 13) 180.00 0.000017 -0.02 179.98
61. D(C 6,C 5,C 4,C 3) -0.00 0.000013 -0.01 -0.01
62. D(H 15,C 6,C 5,H 14) -180.00 0.000003 0.00 -180.00
63. D(H 15,C 6,C 5,C 4) 0.00 -0.000010 0.02 0.02
64. D(C 7,C 6,C 5,H 14) 0.00 -0.000010 0.02 0.02
65. D(C 7,C 6,C 5,C 4) -180.00 -0.000023 0.03 -179.97
66. D(H 17,C 7,C 6,H 15) -180.00 -0.000012 0.01 -179.99
67. D(H 17,C 7,C 6,C 5) 0.00 0.000001 -0.00 -0.00
68. D(H 16,C 7,C 6,H 15) -0.00 0.000002 0.00 -0.00
69. D(H 16,C 7,C 6,C 5) 180.00 0.000014 -0.02 179.98
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.519 %)
Internal coordinates : 0.000 s ( 0.498 %)
B/P matrices and projection : 0.001 s (17.846 %)
Hessian update/contruction : 0.000 s ( 3.742 %)
Making the step : 0.000 s ( 7.679 %)
Converting the step to Cartesian: 0.000 s ( 0.952 %)
Storing new data : 0.000 s ( 0.433 %)
Checking convergence : 0.000 s ( 0.368 %)
Final printing : 0.003 s (67.921 %)
Total time : 0.005 s
Time for energy+gradient : 4.917 s
Time for complete geometry iter : 5.551 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.962592 -0.909250 0.852149
C 2.783612 -0.686290 0.233046
C 1.581908 -0.307651 0.962589
C 0.379341 -0.076766 0.360106
C -0.807742 0.300568 1.111036
C -2.037154 0.546562 0.580007
C -2.382777 0.476056 -0.834115
C -3.628561 0.734260 -1.297542
H 4.864639 -1.194892 0.291627
H 4.051821 -0.809664 1.944601
H 2.717922 -0.791781 -0.861694
H 1.647907 -0.202116 2.058401
H 0.346671 -0.190092 -0.732748
H -0.677475 0.388943 2.200926
H -2.862789 0.825745 1.253447
H -1.624172 0.205100 -1.582904
H -3.883557 0.679859 -2.364798
H -4.432188 1.011408 -0.596176
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.488213 -1.718233 1.610327
1 C 6.0000 0 12.011 5.260265 -1.296900 0.440394
2 C 6.0000 0 12.011 2.989374 -0.581375 1.819030
3 C 6.0000 0 12.011 0.716850 -0.145067 0.680502
4 C 6.0000 0 12.011 -1.526412 0.567991 2.099554
5 C 6.0000 0 12.011 -3.849664 1.032853 1.096054
6 C 6.0000 0 12.011 -4.502795 0.899616 -1.576250
7 C 6.0000 0 12.011 -6.856986 1.387550 -2.451999
8 H 1.0000 0 1.008 9.192835 -2.258018 0.551095
9 H 1.0000 0 1.008 7.656832 -1.530043 3.674764
10 H 1.0000 0 1.008 5.136129 -1.496250 -1.628365
11 H 1.0000 0 1.008 3.114093 -0.381944 3.889815
12 H 1.0000 0 1.008 0.655113 -0.359222 -1.384694
13 H 1.0000 0 1.008 -1.280242 0.734997 4.159148
14 H 1.0000 0 1.008 -5.409888 1.560433 2.368671
15 H 1.0000 0 1.008 -3.069241 0.387583 -2.991254
16 H 1.0000 0 1.008 -7.338860 1.284748 -4.468820
17 H 1.0000 0 1.008 -8.375622 1.911284 -1.126610
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.350182154391 0.00000000 0.00000000
C 2 1 0 1.455916355157 122.27034026 0.00000000
C 3 2 1 1.364720792535 123.37424116 179.98852050
C 4 3 2 1.454456236250 122.35451092 179.99730187
C 5 4 3 1.361601446159 125.62277014 179.97362617
C 6 5 4 1.457452299554 125.71738708 0.00000000
C 7 6 5 1.354034904633 122.75435234 180.03342993
H 1 2 3 1.099756559136 121.69560727 180.00086528
H 1 2 3 1.100605471680 120.72959510 0.00000000
H 2 1 3 1.101770836392 119.46272261 179.99702112
H 3 2 1 1.102858972341 118.25386225 0.00000000
H 4 3 2 1.099200204656 116.59420992 0.00000000
H 5 4 3 1.101199690111 115.80211278 0.00000000
H 6 5 4 1.101425450109 118.95791553 180.00101988
H 7 6 5 1.099809861723 120.59328462 0.00000000
H 8 7 6 1.098643692513 122.45119820 179.98428271
H 8 7 6 1.102062727951 120.06919297 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.551474502707 0.00000000 0.00000000
C 2 1 0 2.751283185143 122.27034026 0.00000000
C 3 2 1 2.578948547159 123.37424116 179.98852050
C 4 3 2 2.748523960286 122.35451092 179.99730187
C 5 4 3 2.573053836792 125.62277014 179.97362617
C 6 5 4 2.754185699411 125.71738708 0.00000000
C 7 6 5 2.558755145526 122.75435234 180.03342993
H 1 2 3 2.078238710751 121.69560727 180.00086528
H 1 2 3 2.079842922970 120.72959510 0.00000000
H 2 1 3 2.082045143123 119.46272261 179.99702112
H 3 2 1 2.084101422062 118.25386225 0.00000000
H 4 3 2 2.077187353149 116.59420992 0.00000000
H 5 4 3 2.080965833070 115.80211278 0.00000000
H 6 5 4 2.081392457637 118.95791553 180.00101988
H 7 6 5 2.078339438042 120.59328462 0.00000000
H 8 7 6 2.076135697609 122.45119820 179.98428271
H 8 7 6 2.082596738230 120.06919297 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 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 ... 2647
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6819
la=0 lb=0: 869 shell pairs
la=1 lb=0: 989 shell pairs
la=1 lb=1: 298 shell pairs
la=2 lb=0: 293 shell pairs
la=2 lb=1: 170 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 = 6.90
MB left = 4089.10
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= 300.489673623032 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.406e-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 ... 80631
Total number of batches ... 1270
Average number of points per batch ... 63
Average number of grid points per atom ... 4480
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 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: 9.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -310.1515421758609250 0.00e+00 1.82e-03 1.52e-02 1.89e-02 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.094) - skipping pre-diagonalization
Will do a full diagonalization
2 -310.1525164280040485 -9.74e-04 1.59e-03 1.27e-02 1.44e-02 0.700 0.1
***Turning on AO-DIIS***
3 -310.1532138753611321 -6.97e-04 1.12e-03 8.89e-03 1.01e-02 0.700 0.1
4 -310.1536878259865375 -4.74e-04 2.65e-03 2.13e-02 7.12e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -310.1547822310110973 -1.09e-03 9.17e-05 6.63e-04 5.45e-04 0.1
*** Restarting incremental Fock matrix formation ***
6 -310.1547845170028381 -2.29e-06 6.48e-05 4.66e-04 1.22e-04 0.1
7 -310.1547845717488485 -5.47e-08 3.70e-05 2.75e-04 8.95e-05 0.1
8 -310.1547850400123139 -4.68e-07 2.66e-05 2.07e-04 5.21e-05 0.1
9 -310.1547849373251324 1.03e-07 1.73e-05 1.27e-04 6.81e-05 0.1
10 -310.1547850828432615 -1.46e-07 1.19e-05 1.09e-04 1.48e-05 0.1
11 -310.1547850648279905 1.80e-08 7.81e-06 6.71e-05 3.14e-05 0.1
12 -310.1547850902908863 -2.55e-08 5.06e-06 4.48e-05 7.69e-06 0.1
13 -310.1547850829866206 7.30e-09 3.53e-06 2.74e-05 1.45e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.15478509134761 Eh -8439.74077 eV
Components:
Nuclear Repulsion : 300.48967362303159 Eh 8176.73972 eV
Electronic Energy : -610.64445871437920 Eh -16616.48049 eV
One Electron Energy: -1011.35998785158472 Eh -27520.50438 eV
Two Electron Energy: 400.71552913720552 Eh 10904.02390 eV
Virial components:
Potential Energy : -616.67606312149803 Eh -16780.60879 eV
Kinetic Energy : 306.52127803015043 Eh 8340.86802 eV
Virial Ratio : 2.01185401249971
DFT components:
N(Alpha) : 29.000016742259 electrons
N(Beta) : 29.000016742259 electrons
N(Total) : 58.000033484518 electrons
E(X) : -44.602866007202 Eh
E(C) : -1.878329211369 Eh
E(XC) : -46.481195218571 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.3043e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.7389e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.5251e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.4479e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4535e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.4349e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.014302738
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.169087828901
------------------------- --------------------
************************************************************
* 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 : 0.000300341 -0.000070197 0.000037361
2 C : 0.000235888 -0.000066497 -0.000072578
3 C : 0.000162882 -0.000031247 0.000082334
4 C : 0.000047873 -0.000009317 0.000024125
5 C : -0.000068417 0.000042258 0.000229548
6 C : -0.000197076 0.000060499 0.000105969
7 C : -0.000217094 0.000035251 -0.000167773
8 C : -0.000276430 0.000046920 -0.000196259
9 H : 0.000057302 -0.000014504 -0.000002870
10 H : 0.000067734 -0.000015158 0.000014453
11 H : 0.000064136 -0.000019370 -0.000031310
12 H : 0.000028796 -0.000002840 0.000038638
13 H : 0.000035483 -0.000011578 -0.000024699
14 H : -0.000026126 0.000014888 0.000076192
15 H : -0.000045159 0.000016167 0.000045109
16 H : -0.000068607 0.000008668 -0.000075391
17 H : -0.000044137 0.000005798 -0.000046729
18 H : -0.000057391 0.000010257 -0.000036120
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 ... 0.0007445524
RMS gradient ... 0.0001013208
MAX gradient ... 0.0003003414
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.006636807 0.001714986 0.000632123
2 C : 0.006502367 -0.002698390 -0.009767431
3 C : -0.004218803 0.002034037 0.008872709
4 C : 0.004980929 -0.002413619 -0.010545291
5 C : -0.012651736 0.003880483 0.006833058
6 C : 0.005659819 -0.000119044 0.011594783
7 C : 0.004494314 -0.001494989 -0.003454716
8 C : 0.002504880 -0.000867222 -0.002274124
9 H : -0.000718051 0.000139279 -0.000342488
10 H : -0.000897040 0.000104806 -0.000991687
11 H : 0.002044850 -0.000341743 0.001477933
12 H : -0.002396866 0.000458859 -0.001163367
13 H : 0.004292364 -0.000794397 0.002300314
14 H : -0.000176677 -0.000105214 -0.001364076
15 H : 0.000539955 -0.000282345 -0.001357932
16 H : -0.004731385 0.000954716 -0.002103583
17 H : -0.000192478 0.000144643 0.000912850
18 H : 0.001600364 -0.000314849 0.000740923
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001155033 -0.0000083529 -0.0001224663
Norm of the Cartesian gradient ... 0.0307612052
RMS gradient ... 0.0041860698
MAX gradient ... 0.0126517360
-------
TIMINGS
-------
Total SCF gradient time .... 0.411 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.016 sec ( 3.8%)
RI-J Coulomb gradient .... 0.091 sec ( 22.1%)
XC gradient .... 0.262 sec ( 63.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 29.3 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 18
Number of internal coordinates .... 69
Current Energy .... -310.169087829 Eh
Current gradient norm .... 0.030761205 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 .... 0.997062453
Lowest eigenvalues of augmented Hessian:
-0.001933487 0.016081331 0.016138778 0.016374400 0.026947327
Length of the computed step .... 0.076818514
The final length of the internal step .... 0.076818514
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0092478624
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0282951750 RMS(Int)= 0.7564523676
done
Storing new coordinates .... done
The predicted energy change is .... -0.000972448
Previously predicted energy change .... -0.009469933
Actually observed energy change .... -0.010863633
Ratio of predicted to observed change .... 1.147171146
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0108636335 0.0000050000 NO
RMS gradient 0.0031441436 0.0001000000 NO
MAX gradient 0.0108567401 0.0003000000 NO
RMS step 0.0092478624 0.0020000000 NO
MAX step 0.0239024624 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0108 Max(Angles) 1.37
Max(Dihed) 0.04 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) 1.3502 -0.007851 0.0077 1.3579
2. B(C 2,C 1) 1.4559 0.005029 -0.0068 1.4491
3. B(C 3,C 2) 1.3647 -0.006374 0.0067 1.3714
4. B(C 4,C 3) 1.4545 0.007794 -0.0108 1.4436
5. B(C 5,C 4) 1.3616 -0.010857 0.0108 1.3724
6. B(C 6,C 5) 1.4575 0.005201 -0.0071 1.4503
7. B(C 7,C 6) 1.3540 -0.003586 0.0038 1.3578
8. B(H 8,C 0) 1.0998 -0.000451 0.0015 1.1013
9. B(H 9,C 0) 1.1006 -0.001047 0.0026 1.1032
10. B(H 10,C 1) 1.1018 -0.001558 0.0036 1.1053
11. B(H 11,C 2) 1.1029 -0.001255 0.0029 1.1057
12. B(H 12,C 3) 1.0992 -0.002333 0.0048 1.1040
13. B(H 13,C 4) 1.1012 -0.001379 0.0032 1.1044
14. B(H 14,C 5) 1.1014 -0.001307 0.0031 1.1045
15. B(H 15,C 6) 1.0998 -0.002066 0.0044 1.1042
16. B(H 16,C 7) 1.0986 -0.000849 0.0023 1.1009
17. B(H 17,C 7) 1.1021 -0.000775 0.0021 1.1042
18. A(C 1,C 0,H 8) 121.70 -0.000347 0.09 121.79
19. A(H 8,C 0,H 9) 117.57 0.001045 -0.25 117.32
20. A(C 1,C 0,H 9) 120.73 -0.000698 0.16 120.89
21. A(C 2,C 1,H 10) 118.27 0.005707 -1.16 117.11
22. A(C 0,C 1,C 2) 122.27 -0.007220 1.36 123.63
23. A(C 0,C 1,H 10) 119.46 0.001513 -0.20 119.26
24. A(C 1,C 2,C 3) 123.37 -0.003539 0.69 124.06
25. A(C 1,C 2,H 11) 118.25 0.004265 -0.89 117.36
26. A(C 3,C 2,H 11) 118.37 -0.000726 0.21 118.58
27. A(C 2,C 3,H 12) 116.59 -0.002470 0.58 117.17
28. A(C 2,C 3,C 4) 122.35 -0.004092 0.79 123.14
29. A(C 4,C 3,H 12) 121.05 0.006562 -1.37 119.68
30. A(C 3,C 4,C 5) 125.62 -0.004752 0.93 126.56
31. A(C 5,C 4,H 13) 118.58 0.002361 -0.43 118.15
32. A(C 3,C 4,H 13) 115.80 0.002391 -0.50 115.30
33. A(C 4,C 5,C 6) 125.72 -0.003917 0.77 126.49
34. A(C 6,C 5,H 14) 115.32 0.001216 -0.26 115.06
35. A(C 4,C 5,H 14) 118.96 0.002701 -0.51 118.45
36. A(C 5,C 6,C 7) 122.75 -0.002790 0.54 123.30
37. A(C 7,C 6,H 15) 116.65 -0.003637 0.80 117.46
38. A(C 5,C 6,H 15) 120.59 0.006427 -1.35 119.25
39. A(H 16,C 7,H 17) 117.48 0.000836 -0.20 117.28
40. A(C 6,C 7,H 17) 120.07 -0.002527 0.53 120.60
41. A(C 6,C 7,H 16) 122.45 0.001691 -0.33 122.12
42. D(H 10,C 1,C 0,H 9) 179.99 0.000003 -0.00 179.99
43. D(C 2,C 1,C 0,H 9) -0.01 0.000002 -0.00 -0.01
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) 179.99 0.000002 -0.00 179.98
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) -0.01 0.000001 -0.00 -0.01
50. D(H 12,C 3,C 2,H 11) 179.99 -0.000001 0.00 179.99
51. D(H 12,C 3,C 2,C 1) 0.00 -0.000004 0.01 0.01
52. D(C 4,C 3,C 2,H 11) -0.01 0.000001 -0.00 -0.01
53. D(C 4,C 3,C 2,C 1) 180.00 -0.000002 0.01 180.00
54. D(H 13,C 4,C 3,C 2) -0.02 0.000006 -0.02 -0.04
55. D(C 5,C 4,C 3,H 12) -0.03 0.000007 -0.02 -0.05
56. D(C 5,C 4,C 3,C 2) 179.97 0.000006 -0.02 179.95
57. D(H 13,C 4,C 3,H 12) 179.97 0.000007 -0.02 179.95
58. D(H 14,C 5,C 4,H 13) -0.00 -0.000002 0.00 0.00
59. D(H 14,C 5,C 4,C 3) -180.00 -0.000002 0.00 -179.99
60. D(C 6,C 5,C 4,H 13) 179.98 0.000003 -0.01 179.98
61. D(C 6,C 5,C 4,C 3) -0.01 0.000003 -0.01 -0.02
62. D(H 15,C 6,C 5,H 14) -180.00 -0.000004 0.02 -179.97
63. D(H 15,C 6,C 5,C 4) 0.02 -0.000009 0.03 0.05
64. D(C 7,C 6,C 5,H 14) 0.02 -0.000007 0.03 0.05
65. D(C 7,C 6,C 5,C 4) -179.97 -0.000013 0.04 -179.93
66. D(H 17,C 7,C 6,H 15) -179.99 -0.000003 0.00 -179.98
67. D(H 17,C 7,C 6,C 5) -0.00 0.000002 -0.00 -0.00
68. D(H 16,C 7,C 6,H 15) -0.00 0.000005 -0.01 -0.01
69. D(H 16,C 7,C 6,C 5) 179.98 0.000010 -0.02 179.97
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.649 %)
Internal coordinates : 0.000 s ( 0.728 %)
B/P matrices and projection : 0.005 s (71.410 %)
Hessian update/contruction : 0.001 s ( 8.279 %)
Making the step : 0.001 s (15.213 %)
Converting the step to Cartesian: 0.000 s ( 0.538 %)
Storing new data : 0.000 s ( 0.332 %)
Checking convergence : 0.000 s ( 0.301 %)
Final printing : 0.000 s ( 2.533 %)
Total time : 0.006 s
Time for energy+gradient : 4.197 s
Time for complete geometry iter : 4.816 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.991634 -0.914751 0.863706
C 2.798848 -0.687606 0.255727
C 1.594307 -0.310283 0.967450
C 0.385529 -0.078504 0.362585
C -0.802731 0.296751 1.091454
C -2.043290 0.545478 0.559908
C -2.409563 0.481517 -0.841938
C -3.661516 0.742887 -1.297949
H 4.888833 -1.200354 0.292505
H 4.097131 -0.818598 1.957626
H 2.723610 -0.791435 -0.842150
H 1.664945 -0.205188 2.065909
H 0.341324 -0.189919 -0.734916
H -0.676923 0.386676 2.184983
H -2.863082 0.824690 1.245461
H -1.642717 0.208324 -1.587932
H -3.918119 0.688984 -2.367176
H -4.468224 1.021333 -0.597295
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.543096 -1.728629 1.632168
1 C 6.0000 0 12.011 5.289056 -1.299387 0.483253
2 C 6.0000 0 12.011 3.012804 -0.586349 1.828215
3 C 6.0000 0 12.011 0.728544 -0.148352 0.685186
4 C 6.0000 0 12.011 -1.516941 0.560777 2.062549
5 C 6.0000 0 12.011 -3.861258 1.030803 1.058074
6 C 6.0000 0 12.011 -4.553414 0.909936 -1.591033
7 C 6.0000 0 12.011 -6.919262 1.403853 -2.452768
8 H 1.0000 0 1.008 9.238556 -2.268341 0.552754
9 H 1.0000 0 1.008 7.742455 -1.546926 3.699377
10 H 1.0000 0 1.008 5.146878 -1.495595 -1.591432
11 H 1.0000 0 1.008 3.146289 -0.387749 3.904002
12 H 1.0000 0 1.008 0.645009 -0.358896 -1.388789
13 H 1.0000 0 1.008 -1.279200 0.730712 4.129020
14 H 1.0000 0 1.008 -5.410441 1.558438 2.353580
15 H 1.0000 0 1.008 -3.104286 0.393675 -3.000757
16 H 1.0000 0 1.008 -7.404171 1.301992 -4.473314
17 H 1.0000 0 1.008 -8.443719 1.930040 -1.128724
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.357929996779 0.00000000 0.00000000
C 2 1 0 1.449082652787 123.62853755 0.00000000
C 3 2 1 1.371396311465 124.05970117 179.98391079
C 4 3 2 1.443616158118 123.14474395 180.00235576
C 5 4 3 1.372367690687 126.55646072 179.95400260
C 6 5 4 1.450317555888 126.48937482 0.00000000
C 7 6 5 1.357809182441 123.29758117 180.07226990
H 1 2 3 1.101274551303 121.78755768 180.00172423
H 1 2 3 1.103193383670 120.88927751 0.00000000
H 2 1 3 1.105338535005 119.26037400 179.99536529
H 3 2 1 1.105733467934 117.35933229 0.00000000
H 4 3 2 1.104026512518 117.17348695 0.00000000
H 5 4 3 1.104409473627 115.29752602 359.95903989
H 6 5 4 1.104536300310 118.44643566 180.00571154
H 7 6 5 1.104170946947 119.24552088 0.04864708
H 8 7 6 1.100907166404 122.11805402 179.96728129
H 8 7 6 1.104185728334 120.60176260 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.566115802949 0.00000000 0.00000000
C 2 1 0 2.738369359183 123.62853755 0.00000000
C 3 2 1 2.591563449739 124.05970117 179.98391079
C 4 3 2 2.728039181346 123.14474395 180.00235576
C 5 4 3 2.593399090441 126.55646072 179.95400260
C 6 5 4 2.740702987846 126.48937482 0.00000000
C 7 6 5 2.565887496938 123.29758117 180.07226990
H 1 2 3 2.081107300219 121.78755768 180.00172423
H 1 2 3 2.084733367890 120.88927751 0.00000000
H 2 1 3 2.088787116429 119.26037400 179.99536529
H 3 2 1 2.089533431507 117.35933229 0.00000000
H 4 3 2 2.086307753248 117.17348695 0.00000000
H 5 4 3 2.087031444864 115.29752602 359.95903989
H 6 5 4 2.087271112560 118.44643566 180.00571154
H 7 6 5 2.086580694762 119.24552088 0.04864708
H 8 7 6 2.080413043375 122.11805402 179.96728129
H 8 7 6 2.086608627535 120.60176260 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 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 ... 2640
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6793
la=0 lb=0: 864 shell pairs
la=1 lb=0: 988 shell pairs
la=1 lb=1: 297 shell pairs
la=2 lb=0: 293 shell pairs
la=2 lb=1: 170 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 = 6.89
MB left = 4089.11
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= 299.536003320485 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.565e-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 ... 0.000 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 ... 80652
Total number of batches ... 1270
Average number of points per batch ... 63
Average number of grid points per atom ... 4481
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 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: 9.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -310.1556809182271195 0.00e+00 4.55e-04 2.40e-03 4.83e-03 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.090) - skipping pre-diagonalization
Will do a full diagonalization
2 -310.1557922658295752 -1.11e-04 4.30e-04 2.05e-03 3.69e-03 0.700 0.1
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -310.1558776249746074 -8.54e-05 1.03e-03 4.48e-03 2.60e-03 0.1
*** Restarting incremental Fock matrix formation ***
4 -310.1560697813119418 -1.92e-04 1.39e-04 1.14e-03 2.86e-04 0.1
5 -310.1560666150261909 3.17e-06 9.89e-05 1.00e-03 4.42e-04 0.1
6 -310.1560713302778254 -4.72e-06 6.22e-05 4.98e-04 1.23e-04 0.1
7 -310.1560707065312386 6.24e-07 4.08e-05 3.33e-04 1.73e-04 0.1
8 -310.1560715568649016 -8.50e-07 1.85e-05 1.88e-04 3.26e-05 0.1
9 -310.1560714763323290 8.05e-08 1.27e-05 1.32e-04 6.79e-05 0.1
10 -310.1560715727145521 -9.64e-08 3.34e-06 2.59e-05 3.60e-06 0.1
11 -310.1560715734446489 -7.30e-10 2.00e-06 1.92e-05 6.54e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.15607157172730 Eh -8439.77578 eV
Components:
Nuclear Repulsion : 299.53600332048512 Eh 8150.78903 eV
Electronic Energy : -609.69207489221230 Eh -16590.56481 eV
One Electron Energy: -1009.44426691851186 Eh -27468.37497 eV
Two Electron Energy: 399.75219202629950 Eh 10877.81016 eV
Virial components:
Potential Energy : -616.60026976796701 Eh -16778.54635 eV
Kinetic Energy : 306.44419819623971 Eh 8338.77057 eV
Virial Ratio : 2.01211272198115
DFT components:
N(Alpha) : 29.000019129198 electrons
N(Beta) : 29.000019129198 electrons
N(Total) : 58.000038258396 electrons
E(X) : -44.585351228536 Eh
E(C) : -1.877271473971 Eh
E(XC) : -46.462622702507 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.3010e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9157e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.9996e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.5988e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.5403e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.4242e-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: 9.3 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.014237435
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.170309006913
------------------------- --------------------
************************************************************
* 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 : 0.000298618 -0.000069749 0.000036867
2 C : 0.000234433 -0.000065831 -0.000069940
3 C : 0.000157097 -0.000029958 0.000080961
4 C : 0.000050050 -0.000009952 0.000024068
5 C : -0.000067737 0.000041454 0.000224435
6 C : -0.000193360 0.000059263 0.000103615
7 C : -0.000216654 0.000035186 -0.000167149
8 C : -0.000273892 0.000046843 -0.000192257
9 H : 0.000057089 -0.000014430 -0.000002789
10 H : 0.000067431 -0.000015023 0.000014813
11 H : 0.000063660 -0.000019162 -0.000030501
12 H : 0.000028251 -0.000002703 0.000038526
13 H : 0.000034852 -0.000011413 -0.000024288
14 H : -0.000025714 0.000014627 0.000074841
15 H : -0.000044516 0.000015933 0.000044504
16 H : -0.000067918 0.000008591 -0.000074392
17 H : -0.000044103 0.000005896 -0.000046004
18 H : -0.000057588 0.000010428 -0.000035309
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 ... 0.0007356783
RMS gradient ... 0.0001001131
MAX gradient ... 0.0002986185
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.000083837 0.000172340 0.001404457
2 C : -0.000186899 -0.000476844 -0.004691715
3 C : 0.000177958 0.000406817 0.004082744
4 C : -0.001005851 -0.000165492 -0.003705928
5 C : -0.002458457 0.000899553 0.002675052
6 C : 0.000463151 0.000225761 0.003029731
7 C : 0.002810596 -0.000600085 0.000930993
8 C : 0.000281037 -0.000247559 -0.001613629
9 H : 0.000568749 -0.000187177 -0.000415814
10 H : -0.000244327 0.000117376 0.000530189
11 H : 0.000555491 -0.000169192 -0.000301245
12 H : -0.000602920 0.000172006 0.000230959
13 H : 0.001919939 -0.000496091 -0.000239421
14 H : 0.000946911 -0.000203358 0.000305026
15 H : -0.001181577 0.000216169 -0.000684727
16 H : -0.001387363 0.000129673 -0.002049881
17 H : -0.000467421 0.000065312 -0.000497509
18 H : -0.000105181 0.000140791 0.001010718
Difference to translation invariance:
: 0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001243642 0.0000134618 -0.0001403053
Norm of the Cartesian gradient ... 0.0103733293
RMS gradient ... 0.0014116313
MAX gradient ... 0.0046917147
-------
TIMINGS
-------
Total SCF gradient time .... 0.399 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.022 sec ( 5.6%)
RI-J Coulomb gradient .... 0.101 sec ( 25.3%)
XC gradient .... 0.234 sec ( 58.5%)
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 .... -310.170309007 Eh
Current gradient norm .... 0.010373329 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 .... 0.999229671
Lowest eigenvalues of augmented Hessian:
-0.000332097 0.016081290 0.016138621 0.016374400 0.026947329
Length of the computed step .... 0.039273919
The final length of the internal step .... 0.039273919
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0047280242
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0105443860 RMS(Int)= 0.0047289221
done
Storing new coordinates .... done
The predicted energy change is .... -0.000166305
Previously predicted energy change .... -0.000972448
Actually observed energy change .... -0.001221178
Ratio of predicted to observed change .... 1.255776823
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0012211780 0.0000050000 NO
RMS gradient 0.0010647151 0.0001000000 NO
MAX gradient 0.0033186497 0.0003000000 NO
RMS step 0.0047280242 0.0020000000 NO
MAX step 0.0157163957 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0051 Max(Angles) 0.90
Max(Dihed) 0.03 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) 1.3579 0.000875 0.0008 1.3587
2. B(C 2,C 1) 1.4491 0.002352 -0.0042 1.4449
3. B(C 3,C 2) 1.3714 0.000528 0.0008 1.3722
4. B(C 4,C 3) 1.4436 0.002632 -0.0051 1.4385
5. B(C 5,C 4) 1.3724 -0.000434 0.0026 1.3750
6. B(C 6,C 5) 1.4503 0.001884 -0.0035 1.4468
7. B(C 7,C 6) 1.3578 0.000630 0.0002 1.3580
8. B(H 8,C 0) 1.1013 0.000727 -0.0007 1.1006
9. B(H 9,C 0) 1.1032 0.000513 -0.0002 1.1030
10. B(H 10,C 1) 1.1053 0.000277 0.0004 1.1058
11. B(H 11,C 2) 1.1057 0.000208 0.0003 1.1061
12. B(H 12,C 3) 1.1040 0.000211 0.0006 1.1046
13. B(H 13,C 4) 1.1044 0.000393 0.0001 1.1045
14. B(H 14,C 5) 1.1045 0.000506 -0.0001 1.1045
15. B(H 15,C 6) 1.1042 0.000390 0.0002 1.1043
16. B(H 16,C 7) 1.1009 0.000589 -0.0003 1.1006
17. B(H 17,C 7) 1.1042 0.000753 -0.0007 1.1035
18. A(C 1,C 0,H 8) 121.79 0.000149 -0.01 121.78
19. A(H 8,C 0,H 9) 117.32 0.000242 -0.10 117.23
20. A(C 1,C 0,H 9) 120.89 -0.000391 0.11 121.00
21. A(C 2,C 1,H 10) 117.11 0.002093 -0.60 116.52
22. A(C 0,C 1,C 2) 123.63 -0.002947 0.76 124.39
23. A(C 0,C 1,H 10) 119.26 0.000855 -0.16 119.10
24. A(C 1,C 2,C 3) 124.06 -0.001089 0.32 124.37
25. A(C 1,C 2,H 11) 117.36 0.001208 -0.39 116.97
26. A(C 3,C 2,H 11) 118.58 -0.000119 0.07 118.65
27. A(C 2,C 3,H 12) 117.17 -0.001114 0.35 117.52
28. A(C 2,C 3,C 4) 123.14 -0.001916 0.49 123.63
29. A(C 4,C 3,H 12) 119.68 0.003030 -0.84 118.84
30. A(C 3,C 4,C 5) 126.56 -0.001120 0.37 126.93
31. A(C 5,C 4,H 13) 118.15 0.001537 -0.38 117.77
32. A(C 3,C 4,H 13) 115.30 -0.000417 0.01 115.30
33. A(C 4,C 5,C 6) 126.49 -0.000792 0.28 126.77
34. A(C 6,C 5,H 14) 115.06 -0.000947 0.15 115.22
35. A(C 4,C 5,H 14) 118.45 0.001739 -0.44 118.01
36. A(C 5,C 6,C 7) 123.30 -0.001530 0.38 123.68
37. A(C 7,C 6,H 15) 117.46 -0.001789 0.52 117.98
38. A(C 5,C 6,H 15) 119.25 0.003319 -0.90 118.35
39. A(H 16,C 7,H 17) 117.28 0.000241 -0.09 117.19
40. A(C 6,C 7,H 17) 120.60 -0.001211 0.33 120.94
41. A(C 6,C 7,H 16) 122.12 0.000970 -0.25 121.87
42. D(H 10,C 1,C 0,H 9) 179.99 -0.000001 0.00 179.99
43. D(C 2,C 1,C 0,H 9) -0.01 -0.000002 0.00 -0.01
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 0.000001 -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) 179.98 0.000000 -0.00 179.98
48. D(H 11,C 2,C 1,H 10) -180.00 -0.000001 0.00 -179.99
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) 179.99 -0.000001 0.00 180.00
51. D(H 12,C 3,C 2,C 1) 0.01 -0.000002 0.00 0.01
52. D(C 4,C 3,C 2,H 11) -0.01 -0.000002 0.00 -0.01
53. D(C 4,C 3,C 2,C 1) -180.00 -0.000002 0.01 -179.99
54. D(H 13,C 4,C 3,C 2) -0.04 0.000002 -0.01 -0.05
55. D(C 5,C 4,C 3,H 12) -0.05 0.000002 -0.01 -0.06
56. D(C 5,C 4,C 3,C 2) 179.95 0.000003 -0.01 179.94
57. D(H 13,C 4,C 3,H 12) 179.95 0.000001 -0.01 179.94
58. D(H 14,C 5,C 4,H 13) 0.00 -0.000002 0.00 0.00
59. D(H 14,C 5,C 4,C 3) -179.99 -0.000003 0.01 -179.99
60. D(C 6,C 5,C 4,H 13) 179.98 0.000001 -0.00 179.97
61. D(C 6,C 5,C 4,C 3) -0.02 0.000000 -0.00 -0.02
62. D(H 15,C 6,C 5,H 14) -179.97 -0.000004 0.02 -179.95
63. D(H 15,C 6,C 5,C 4) 0.05 -0.000007 0.03 0.08
64. D(C 7,C 6,C 5,H 14) 0.05 -0.000003 0.02 0.07
65. D(C 7,C 6,C 5,C 4) -179.93 -0.000006 0.03 -179.90
66. D(H 17,C 7,C 6,H 15) -179.98 0.000001 -0.00 -179.98
67. D(H 17,C 7,C 6,C 5) -0.00 0.000001 -0.00 -0.01
68. D(H 16,C 7,C 6,H 15) -0.01 0.000001 -0.00 -0.01
69. D(H 16,C 7,C 6,C 5) 179.97 0.000002 -0.00 179.96
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.247 %)
Internal coordinates : 0.000 s ( 0.230 %)
B/P matrices and projection : 0.001 s (22.676 %)
Hessian update/contruction : 0.000 s ( 2.419 %)
Making the step : 0.000 s ( 5.825 %)
Converting the step to Cartesian: 0.000 s ( 0.609 %)
Storing new data : 0.000 s ( 0.296 %)
Checking convergence : 0.000 s ( 0.395 %)
Final printing : 0.004 s (67.286 %)
Total time : 0.006 s
Time for energy+gradient : 4.033 s
Time for complete geometry iter : 4.654 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.999877 -0.916650 0.862404
C 2.800924 -0.686972 0.265876
C 1.597280 -0.310670 0.971169
C 0.386633 -0.078450 0.368410
C -0.802240 0.295800 1.086578
C -2.045123 0.545012 0.553945
C -2.417140 0.483078 -0.842816
C -3.668384 0.744612 -1.301146
H 4.890679 -1.201605 0.282326
H 4.117778 -0.823568 1.955120
H 2.718256 -0.789112 -0.832041
H 1.671471 -0.206247 2.069776
H 0.333694 -0.187965 -0.729462
H -0.683519 0.387620 2.180861
H -2.859552 0.823747 1.245923
H -1.642235 0.208346 -1.580123
H -3.918630 0.689085 -2.371451
H -4.479773 1.023941 -0.607392
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.558672 -1.732217 1.629707
1 C 6.0000 0 12.011 5.292979 -1.298189 0.502433
2 C 6.0000 0 12.011 3.018423 -0.587081 1.835243
3 C 6.0000 0 12.011 0.730630 -0.148250 0.696195
4 C 6.0000 0 12.011 -1.516015 0.558981 2.053335
5 C 6.0000 0 12.011 -3.864722 1.029923 1.046805
6 C 6.0000 0 12.011 -4.567734 0.912886 -1.592692
7 C 6.0000 0 12.011 -6.932241 1.407112 -2.458810
8 H 1.0000 0 1.008 9.242044 -2.270705 0.533520
9 H 1.0000 0 1.008 7.781473 -1.556319 3.694642
10 H 1.0000 0 1.008 5.136760 -1.491206 -1.572330
11 H 1.0000 0 1.008 3.158623 -0.389750 3.911311
12 H 1.0000 0 1.008 0.630589 -0.355203 -1.378484
13 H 1.0000 0 1.008 -1.291663 0.732496 4.121230
14 H 1.0000 0 1.008 -5.403770 1.556657 2.354453
15 H 1.0000 0 1.008 -3.103374 0.393716 -2.985999
16 H 1.0000 0 1.008 -7.405137 1.302182 -4.481394
17 H 1.0000 0 1.008 -8.465543 1.934968 -1.147804
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.358707764806 0.00000000 0.00000000
C 2 1 0 1.444921857552 124.38779689 0.00000000
C 3 2 1 1.372192382951 124.37497154 179.98302988
C 4 3 2 1.438487835316 123.63498043 180.00765020
C 5 4 3 1.374976407762 126.92949848 179.94003154
C 6 5 4 1.446781275985 126.77370215 0.00000000
C 7 6 5 1.357967617859 123.67798281 180.10037874
H 1 2 3 1.100553465751 121.77620793 180.00198020
H 1 2 3 1.102993042937 120.99802188 0.00000000
H 2 1 3 1.105752660644 119.09676696 179.99375849
H 3 2 1 1.106050030604 116.97135658 0.00000000
H 4 3 2 1.104590737594 117.52275034 0.00000000
H 5 4 3 1.104527427007 115.30358422 359.94824288
H 6 5 4 1.104455241686 118.00832365 180.01264364
H 7 6 5 1.104344887060 118.34503812 0.07735681
H 8 7 6 1.100572399201 121.87181960 179.96312826
H 8 7 6 1.103481465667 120.93533488 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.567585571516 0.00000000 0.00000000
C 2 1 0 2.730506595690 124.38779689 0.00000000
C 3 2 1 2.593067806830 124.37497154 179.98302988
C 4 3 2 2.718348055724 123.63498043 180.00765020
C 5 4 3 2.598328851273 126.92949848 179.94003154
C 6 5 4 2.734020387296 126.77370215 0.00000000
C 7 6 5 2.566186896488 123.67798281 180.10037874
H 1 2 3 2.079744646008 121.77620793 180.00198020
H 1 2 3 2.084354778771 120.99802188 0.00000000
H 2 1 3 2.089569700472 119.09676696 179.99375849
H 3 2 1 2.090131648258 116.97135658 0.00000000
H 4 3 2 2.087373984119 117.52275034 0.00000000
H 5 4 3 2.087254344448 115.30358422 359.94824288
H 6 5 4 2.087117933961 118.00832365 180.01264364
H 7 6 5 2.086909393939 118.34503812 0.07735681
H 8 7 6 2.079780425043 121.87181960 179.96312826
H 8 7 6 2.085277763969 120.93533488 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 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 ... 2636
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6797
la=0 lb=0: 864 shell pairs
la=1 lb=0: 986 shell pairs
la=1 lb=1: 296 shell pairs
la=2 lb=0: 292 shell pairs
la=2 lb=1: 170 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 = 6.89
MB left = 4089.11
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= 299.446683128190 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.560e-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 ... 0.000 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 ... 80654
Total number of batches ... 1270
Average number of points per batch ... 63
Average number of grid points per atom ... 4481
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 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: 9.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -310.1561891059268987 0.00e+00 2.00e-04 9.41e-04 3.96e-03 0.700 0.1
Warning: op=0 Small HOMO/LUMO gap ( 0.089) - 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 -310.1562172396638175 -2.81e-05 6.39e-04 2.93e-03 3.03e-03 0.1
*** Restarting incremental Fock matrix formation ***
3 -310.1562865570516010 -6.93e-05 1.15e-04 6.83e-04 1.42e-04 0.1
4 -310.1562855945906563 9.62e-07 7.31e-05 6.71e-04 3.02e-04 0.1
5 -310.1562875244712245 -1.93e-06 5.73e-05 3.48e-04 1.03e-04 0.1
6 -310.1562871298412460 3.95e-07 3.90e-05 3.05e-04 1.72e-04 0.1
7 -310.1562877455971261 -6.16e-07 2.67e-05 3.02e-04 4.73e-05 0.1
8 -310.1562876240984110 1.21e-07 1.79e-05 2.21e-04 7.74e-05 0.1
9 -310.1562877891722678 -1.65e-07 7.69e-06 5.37e-05 1.01e-05 0.1
10 -310.1562877850653308 4.11e-09 4.79e-06 4.24e-05 1.47e-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 : -310.15628779091566 Eh -8439.78166 eV
Components:
Nuclear Repulsion : 299.44668312818982 Eh 8148.35850 eV
Electronic Energy : -609.60297091910547 Eh -16588.14016 eV
One Electron Energy: -1009.25129393650354 Eh -27463.12391 eV
Two Electron Energy: 399.64832301739807 Eh 10874.98374 eV
Virial components:
Potential Energy : -616.61003445016399 Eh -16778.81206 eV
Kinetic Energy : 306.45374665924828 Eh 8339.03039 eV
Virial Ratio : 2.01208189220080
DFT components:
N(Alpha) : 29.000022176215 electrons
N(Beta) : 29.000022176215 electrons
N(Total) : 58.000044352430 electrons
E(X) : -44.588024690155 Eh
E(C) : -1.877416699764 Eh
E(XC) : -46.465441389919 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.1069e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.2377e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.7935e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.0305e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4666e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.3769e-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: 9.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.014223420
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.170511211277
------------------------- --------------------
************************************************************
* 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 : 0.000298309 -0.000069763 0.000035623
2 C : 0.000234206 -0.000065620 -0.000068701
3 C : 0.000155855 -0.000029652 0.000080909
4 C : 0.000050556 -0.000010052 0.000024835
5 C : -0.000068344 0.000041349 0.000222585
6 C : -0.000191909 0.000058772 0.000102769
7 C : -0.000216300 0.000035092 -0.000167002
8 C : -0.000273217 0.000046760 -0.000192187
9 H : 0.000056976 -0.000014411 -0.000002953
10 H : 0.000067286 -0.000014987 0.000014700
11 H : 0.000063688 -0.000019103 -0.000029955
12 H : 0.000028193 -0.000002676 0.000038574
13 H : 0.000034425 -0.000011244 -0.000023519
14 H : -0.000025668 0.000014575 0.000074529
15 H : -0.000044380 0.000015905 0.000044597
16 H : -0.000067970 0.000008664 -0.000073693
17 H : -0.000044076 0.000005919 -0.000045888
18 H : -0.000057631 0.000010473 -0.000035223
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 ... 0.0007333896
RMS gradient ... 0.0000998017
MAX gradient ... 0.0002983094
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001243599 -0.000228259 0.000764186
2 C : -0.001630690 0.000278189 -0.001126523
3 C : 0.001304249 -0.000219730 0.000962071
4 C : -0.002262247 0.000504371 -0.000495664
5 C : 0.000818339 -0.000166234 0.000351948
6 C : -0.000691532 0.000161797 -0.000104428
7 C : 0.001467403 -0.000175220 0.001730703
8 C : -0.000377078 0.000004334 -0.000827578
9 H : 0.000335770 -0.000089462 -0.000054381
10 H : -0.000068045 0.000051046 0.000316273
11 H : -0.000030620 -0.000018667 -0.000254316
12 H : 0.000124688 -0.000012961 0.000187937
13 H : 0.000634570 -0.000189185 -0.000304559
14 H : 0.000913784 -0.000204609 0.000233019
15 H : -0.000930735 0.000163458 -0.000592810
16 H : -0.000401617 0.000003323 -0.000937711
17 H : -0.000285394 0.000048390 -0.000260441
18 H : -0.000164443 0.000089417 0.000412273
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0001300853 0.0000411759 -0.0001552474
Norm of the Cartesian gradient ... 0.0051259984
RMS gradient ... 0.0006975600
MAX gradient ... 0.0022622470
-------
TIMINGS
-------
Total SCF gradient time .... 0.384 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.017 sec ( 4.3%)
RI-J Coulomb gradient .... 0.090 sec ( 23.5%)
XC gradient .... 0.245 sec ( 63.8%)
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 .... -310.170511211 Eh
Current gradient norm .... 0.005125998 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 .... 0.999857730
Lowest eigenvalues of augmented Hessian:
-0.000060185 0.016081323 0.016138306 0.016374396 0.026947323
Length of the computed step .... 0.016870106
The final length of the internal step .... 0.016870106
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0020309220
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0070156344 RMS(Int)= 0.0020292349
done
Storing new coordinates .... done
The predicted energy change is .... -0.000030101
Previously predicted energy change .... -0.000166305
Actually observed energy change .... -0.000202204
Ratio of predicted to observed change .... 1.215867148
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002022044 0.0000050000 NO
RMS gradient 0.0005404480 0.0001000000 NO
MAX gradient 0.0018301005 0.0003000000 NO
RMS step 0.0020309220 0.0020000000 NO
MAX step 0.0074320019 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0011 Max(Angles) 0.43
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) 1.3587 0.001830 -0.0011 1.3576
2. B(C 2,C 1) 1.4449 0.000047 -0.0007 1.4442
3. B(C 3,C 2) 1.3722 0.001520 -0.0010 1.3712
4. B(C 4,C 3) 1.4385 -0.000309 -0.0005 1.4380
5. B(C 5,C 4) 1.3750 0.001529 -0.0004 1.3746
6. B(C 6,C 5) 1.4468 -0.000170 -0.0004 1.4464
7. B(C 7,C 6) 1.3580 0.001017 -0.0007 1.3573
8. B(H 8,C 0) 1.1006 0.000323 -0.0005 1.1001
9. B(H 9,C 0) 1.1030 0.000311 -0.0004 1.1026
10. B(H 10,C 1) 1.1058 0.000256 -0.0002 1.1056
11. B(H 11,C 2) 1.1061 0.000194 -0.0001 1.1059
12. B(H 12,C 3) 1.1046 0.000291 -0.0002 1.1044
13. B(H 13,C 4) 1.1045 0.000312 -0.0003 1.1042
14. B(H 14,C 5) 1.1045 0.000356 -0.0004 1.1040
15. B(H 15,C 6) 1.1043 0.000344 -0.0004 1.1040
16. B(H 16,C 7) 1.1006 0.000317 -0.0004 1.1002
17. B(H 17,C 7) 1.1035 0.000402 -0.0006 1.1029
18. A(C 1,C 0,H 8) 121.78 0.000266 -0.05 121.73
19. A(H 8,C 0,H 9) 117.23 -0.000023 -0.02 117.21
20. A(C 1,C 0,H 9) 121.00 -0.000242 0.07 121.06
21. A(C 2,C 1,H 10) 116.52 0.000368 -0.18 116.33
22. A(C 0,C 1,C 2) 124.39 -0.000762 0.28 124.67
23. A(C 0,C 1,H 10) 119.10 0.000394 -0.09 119.00
24. A(C 1,C 2,C 3) 124.37 -0.000015 0.07 124.44
25. A(C 1,C 2,H 11) 116.97 -0.000113 -0.06 116.91
26. A(C 3,C 2,H 11) 118.65 0.000128 -0.01 118.64
27. A(C 2,C 3,H 12) 117.52 -0.000385 0.15 117.67
28. A(C 2,C 3,C 4) 123.63 -0.000625 0.20 123.84
29. A(C 4,C 3,H 12) 118.84 0.001010 -0.35 118.49
30. A(C 3,C 4,C 5) 126.93 0.000130 0.06 126.99
31. A(C 5,C 4,H 13) 117.77 0.000888 -0.25 117.52
32. A(C 3,C 4,H 13) 115.30 -0.001017 0.18 115.49
33. A(C 4,C 5,C 6) 126.77 0.000214 0.03 126.80
34. A(C 6,C 5,H 14) 115.22 -0.001211 0.25 115.47
35. A(C 4,C 5,H 14) 118.01 0.000997 -0.28 117.73
36. A(C 5,C 6,C 7) 123.68 -0.000658 0.19 123.87
37. A(C 7,C 6,H 15) 117.98 -0.000673 0.24 118.21
38. A(C 5,C 6,H 15) 118.35 0.001331 -0.43 117.92
39. A(H 16,C 7,H 17) 117.19 -0.000014 -0.01 117.18
40. A(C 6,C 7,H 17) 120.94 -0.000444 0.15 121.08
41. A(C 6,C 7,H 16) 121.87 0.000458 -0.13 121.74
42. D(H 10,C 1,C 0,H 9) 179.99 -0.000002 0.00 179.99
43. D(C 2,C 1,C 0,H 9) -0.01 -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 -0.01
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) 179.98 -0.000001 0.00 179.99
48. D(H 11,C 2,C 1,H 10) -179.99 -0.000001 0.00 -179.99
49. D(C 3,C 2,C 1,H 10) -0.01 -0.000001 0.00 -0.01
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) 0.01 -0.000000 0.00 0.01
52. D(C 4,C 3,C 2,H 11) -0.01 -0.000001 0.00 -0.01
53. D(C 4,C 3,C 2,C 1) -179.99 -0.000001 0.00 -179.99
54. D(H 13,C 4,C 3,C 2) -0.05 -0.000000 -0.00 -0.05
55. D(C 5,C 4,C 3,H 12) -0.06 -0.000000 -0.00 -0.07
56. D(C 5,C 4,C 3,C 2) 179.94 0.000000 -0.00 179.94
57. D(H 13,C 4,C 3,H 12) 179.94 -0.000001 0.00 179.94
58. D(H 14,C 5,C 4,H 13) 0.00 -0.000001 0.00 0.01
59. D(H 14,C 5,C 4,C 3) -179.99 -0.000002 0.00 -179.98
60. D(C 6,C 5,C 4,H 13) 179.97 -0.000001 -0.00 179.97
61. D(C 6,C 5,C 4,C 3) -0.02 -0.000001 0.00 -0.02
62. D(H 15,C 6,C 5,H 14) -179.95 -0.000002 0.01 -179.94
63. D(H 15,C 6,C 5,C 4) 0.08 -0.000003 0.01 0.09
64. D(C 7,C 6,C 5,H 14) 0.07 -0.000001 0.01 0.08
65. D(C 7,C 6,C 5,C 4) -179.90 -0.000001 0.01 -179.89
66. D(H 17,C 7,C 6,H 15) -179.98 0.000001 -0.00 -179.98
67. D(H 17,C 7,C 6,C 5) -0.01 0.000000 0.00 -0.01
68. D(H 16,C 7,C 6,H 15) -0.01 0.000000 -0.00 -0.02
69. D(H 16,C 7,C 6,C 5) 179.96 -0.000001 0.00 179.96
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.367 %)
Internal coordinates : 0.000 s ( 0.302 %)
B/P matrices and projection : 0.000 s ( 9.666 %)
Hessian update/contruction : 0.000 s ( 3.064 %)
Making the step : 0.000 s ( 7.724 %)
Converting the step to Cartesian: 0.000 s ( 0.734 %)
Storing new data : 0.000 s ( 0.345 %)
Checking convergence : 0.000 s ( 0.453 %)
Final printing : 0.004 s (77.346 %)
Total time : 0.005 s
Time for energy+gradient : 3.997 s
Time for complete geometry iter : 4.624 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 4.000413 -0.917206 0.857898
C 2.799532 -0.686309 0.268168
C 1.596758 -0.310280 0.973575
C 0.386085 -0.077859 0.373121
C -0.803865 0.296343 1.088541
C -2.045900 0.545222 0.554844
C -2.417159 0.483091 -0.841724
C -3.666124 0.743782 -1.304635
H 4.887226 -1.201725 0.272428
H 4.125037 -0.826011 1.949653
H 2.713070 -0.787414 -0.829399
H 1.672398 -0.206247 2.071997
H 0.328707 -0.186256 -0.724437
H -0.690765 0.389610 2.182984
H -2.857301 0.823612 1.249862
H -1.636720 0.207459 -1.572295
H -3.909962 0.686509 -2.375928
H -4.481433 1.023680 -0.616693
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.559685 -1.733269 1.621192
1 C 6.0000 0 12.011 5.290349 -1.296936 0.506763
2 C 6.0000 0 12.011 3.017435 -0.586343 1.839789
3 C 6.0000 0 12.011 0.729596 -0.147132 0.705097
4 C 6.0000 0 12.011 -1.519085 0.560008 2.057044
5 C 6.0000 0 12.011 -3.866191 1.030321 1.048503
6 C 6.0000 0 12.011 -4.567768 0.912909 -1.590629
7 C 6.0000 0 12.011 -6.927971 1.405545 -2.465402
8 H 1.0000 0 1.008 9.235519 -2.270931 0.514814
9 H 1.0000 0 1.008 7.795190 -1.560935 3.684311
10 H 1.0000 0 1.008 5.126959 -1.487997 -1.567337
11 H 1.0000 0 1.008 3.160375 -0.389751 3.915506
12 H 1.0000 0 1.008 0.621166 -0.351973 -1.368988
13 H 1.0000 0 1.008 -1.305357 0.736256 4.125241
14 H 1.0000 0 1.008 -5.399516 1.556402 2.361897
15 H 1.0000 0 1.008 -3.092952 0.392041 -2.971207
16 H 1.0000 0 1.008 -7.388757 1.297314 -4.489853
17 H 1.0000 0 1.008 -8.468681 1.934474 -1.165381
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.357649112957 0.00000000 0.00000000
C 2 1 0 1.444182462724 124.66556082 0.00000000
C 3 2 1 1.371237100393 124.44154889 179.98527144
C 4 3 2 1.437997012240 123.83892736 180.01053588
C 5 4 3 1.374563121464 126.98968354 179.93714963
C 6 5 4 1.446408293872 126.80111464 0.00000000
C 7 6 5 1.357262007663 123.86617475 180.11202962
H 1 2 3 1.100074211012 121.72628748 180.00188767
H 1 2 3 1.102622901682 121.06449480 0.00000000
H 2 1 3 1.105599663331 119.00204914 179.99291338
H 3 2 1 1.105927159964 116.91465621 0.00000000
H 4 3 2 1.104389706148 117.67258622 0.00000000
H 5 4 3 1.104217079257 115.48846641 359.94759508
H 6 5 4 1.104048182927 117.73019484 180.01701673
H 7 6 5 1.103988966502 117.91921592 0.09117318
H 8 7 6 1.100184726692 121.73932760 179.96350835
H 8 7 6 1.102875713664 121.08256097 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.565585009450 0.00000000 0.00000000
C 2 1 0 2.729109341960 124.66556082 0.00000000
C 3 2 1 2.591262584415 124.44154889 179.98527144
C 4 3 2 2.717420534531 123.83892736 180.01053588
C 5 4 3 2.597547853355 126.98968354 179.93714963
C 6 5 4 2.733315553250 126.80111464 0.00000000
C 7 6 5 2.564853486459 123.86617475 180.11202962
H 1 2 3 2.078838985803 121.72628748 180.00188767
H 1 2 3 2.083655313169 121.06449480 0.00000000
H 2 1 3 2.089280577451 119.00204914 179.99291338
H 3 2 1 2.089899456397 116.91465621 0.00000000
H 4 3 2 2.086994089742 117.67258622 0.00000000
H 5 4 3 2.086667872195 115.48846641 359.94759508
H 6 5 4 2.086348704386 117.73019484 180.01701673
H 7 6 5 2.086236801560 117.91921592 0.09117318
H 8 7 6 2.079047830171 121.73932760 179.96350835
H 8 7 6 2.084133058577 121.08256097 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 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 ... 2636
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6799
la=0 lb=0: 864 shell pairs
la=1 lb=0: 986 shell pairs
la=1 lb=1: 296 shell pairs
la=2 lb=0: 292 shell pairs
la=2 lb=1: 170 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 = 6.89
MB left = 4089.11
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= 299.512219144853 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.549e-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 ... 80653
Total number of batches ... 1270
Average number of points per batch ... 63
Average number of grid points per atom ... 4481
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 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: 9.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -310.1562986455004420 0.00e+00 3.12e-04 1.73e-03 9.75e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -310.1563262064859146 -2.76e-05 9.82e-05 4.55e-04 1.02e-04 0.1
3 -310.1563270875859644 -8.81e-07 6.81e-05 5.73e-04 1.34e-04 0.1
4 -310.1563269243008563 1.63e-07 5.15e-05 3.11e-04 1.40e-04 0.1
5 -310.1563274907323375 -5.66e-07 3.48e-05 2.22e-04 5.63e-05 0.1
6 -310.1563273965604139 9.42e-08 2.42e-05 2.17e-04 9.16e-05 0.1
7 -310.1563275719203148 -1.75e-07 1.71e-05 1.28e-04 2.73e-05 0.1
8 -310.1563275422948891 2.96e-08 1.16e-05 9.49e-05 3.74e-05 0.1
9 -310.1563275945013629 -5.22e-08 6.13e-06 6.63e-05 9.26e-06 0.1
10 -310.1563275837976335 1.07e-08 4.37e-06 4.17e-05 2.20e-05 0.1
11 -310.1563275961531190 -1.24e-08 2.27e-06 2.13e-05 3.04e-06 0.1
12 -310.1563275986843564 -2.53e-09 1.47e-06 1.37e-05 4.93e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.15632759711980 Eh -8439.78274 eV
Components:
Nuclear Repulsion : 299.51221914485268 Eh 8150.14183 eV
Electronic Energy : -609.66854674197248 Eh -16589.92457 eV
One Electron Energy: -1009.37700905081294 Eh -27466.54479 eV
Two Electron Energy: 399.70846230884047 Eh 10876.62022 eV
Virial components:
Potential Energy : -616.62415129690567 Eh -16779.19619 eV
Kinetic Energy : 306.46782369978587 Eh 8339.41345 eV
Virial Ratio : 2.01203553395200
DFT components:
N(Alpha) : 29.000024533820 electrons
N(Beta) : 29.000024533820 electrons
N(Total) : 58.000049067640 electrons
E(X) : -44.591485365512 Eh
E(C) : -1.877608089268 Eh
E(XC) : -46.469093454780 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.5312e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3728e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4677e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.2045e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.9318e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.4575e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.014223938
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.170551535564
------------------------- --------------------
************************************************************
* 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 : 0.000298410 -0.000069894 0.000034591
2 C : 0.000234178 -0.000065568 -0.000068413
3 C : 0.000156175 -0.000029693 0.000081218
4 C : 0.000050481 -0.000009968 0.000025514
5 C : -0.000068977 0.000041480 0.000222479
6 C : -0.000191596 0.000058689 0.000102847
7 C : -0.000216018 0.000034988 -0.000167135
8 C : -0.000273124 0.000046638 -0.000193298
9 H : 0.000056909 -0.000014411 -0.000003121
10 H : 0.000067238 -0.000014994 0.000014525
11 H : 0.000063798 -0.000019103 -0.000029761
12 H : 0.000028201 -0.000002661 0.000038717
13 H : 0.000034281 -0.000011153 -0.000022996
14 H : -0.000025762 0.000014609 0.000074636
15 H : -0.000044384 0.000015945 0.000044964
16 H : -0.000068159 0.000008730 -0.000073413
17 H : -0.000044027 0.000005903 -0.000045974
18 H : -0.000057624 0.000010463 -0.000035381
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 ... 0.0007336330
RMS gradient ... 0.0000998348
MAX gradient ... 0.0002984096
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000741549 -0.000172899 0.000131359
2 C : -0.000945020 0.000257546 0.000210836
3 C : 0.000829168 -0.000227597 -0.000174658
4 C : -0.001376273 0.000374256 0.000303497
5 C : 0.000687102 -0.000197269 -0.000235296
6 C : -0.000350896 0.000045223 -0.000373492
7 C : 0.000580221 -0.000024230 0.001073425
8 C : -0.000278944 0.000034847 -0.000341060
9 H : 0.000076560 -0.000009659 0.000089984
10 H : -0.000051077 0.000016204 0.000051009
11 H : -0.000100238 0.000020515 -0.000054658
12 H : 0.000208495 -0.000050518 0.000044444
13 H : 0.000180882 -0.000055273 -0.000101650
14 H : 0.000521823 -0.000129268 0.000035528
15 H : -0.000435909 0.000060035 -0.000417692
16 H : -0.000147101 0.000007583 -0.000301681
17 H : -0.000118150 0.000035590 -0.000001939
18 H : -0.000022192 0.000014914 0.000062044
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0001328314 0.0000615394 -0.0001634918
Norm of the Cartesian gradient ... 0.0028161776
RMS gradient ... 0.0003832332
MAX gradient ... 0.0013762730
-------
TIMINGS
-------
Total SCF gradient time .... 0.447 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.022 sec ( 5.0%)
RI-J Coulomb gradient .... 0.125 sec ( 27.9%)
XC gradient .... 0.268 sec ( 60.0%)
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 .... -310.170551536 Eh
Current gradient norm .... 0.002816178 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 .... 0.999947725
Lowest eigenvalues of augmented Hessian:
-0.000019973 0.016081357 0.016138312 0.016374317 0.026947317
Length of the computed step .... 0.010225417
The final length of the internal step .... 0.010225417
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0012309956
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0055039841 RMS(Int)= 0.0012303263
done
Storing new coordinates .... done
The predicted energy change is .... -0.000009988
Previously predicted energy change .... -0.000030101
Actually observed energy change .... -0.000040324
Ratio of predicted to observed change .... 1.339621094
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000403243 0.0000050000 NO
RMS gradient 0.0002840356 0.0001000000 NO
MAX gradient 0.0008473690 0.0003000000 NO
RMS step 0.0012309956 0.0020000000 YES
MAX step 0.0039379375 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0010 Max(Angles) 0.23
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) 1.3576 0.000826 -0.0009 1.3567
2. B(C 2,C 1) 1.4442 -0.000473 0.0004 1.4446
3. B(C 3,C 2) 1.3712 0.000831 -0.0010 1.3703
4. B(C 4,C 3) 1.4380 -0.000654 0.0007 1.4387
5. B(C 5,C 4) 1.3746 0.000847 -0.0007 1.3738
6. B(C 6,C 5) 1.4464 -0.000476 0.0005 1.4469
7. B(C 7,C 6) 1.3573 0.000498 -0.0006 1.3566
8. B(H 8,C 0) 1.1001 0.000015 -0.0001 1.1000
9. B(H 9,C 0) 1.1026 0.000047 -0.0001 1.1025
10. B(H 10,C 1) 1.1056 0.000059 -0.0001 1.1055
11. B(H 11,C 2) 1.1059 0.000054 -0.0001 1.1058
12. B(H 12,C 3) 1.1044 0.000097 -0.0002 1.1042
13. B(H 13,C 4) 1.1042 0.000077 -0.0002 1.1040
14. B(H 14,C 5) 1.1040 0.000072 -0.0002 1.1039
15. B(H 15,C 6) 1.1040 0.000095 -0.0002 1.1038
16. B(H 16,C 7) 1.1002 0.000027 -0.0001 1.1001
17. B(H 17,C 7) 1.1029 0.000058 -0.0002 1.1027
18. A(C 1,C 0,H 8) 121.73 0.000205 -0.06 121.67
19. A(H 8,C 0,H 9) 117.21 -0.000042 0.00 117.21
20. A(C 1,C 0,H 9) 121.06 -0.000164 0.05 121.12
21. A(C 2,C 1,H 10) 116.33 -0.000094 -0.04 116.29
22. A(C 0,C 1,C 2) 124.67 -0.000018 0.09 124.75
23. A(C 0,C 1,H 10) 119.00 0.000112 -0.05 118.95
24. A(C 1,C 2,C 3) 124.44 0.000227 -0.02 124.42
25. A(C 1,C 2,H 11) 116.91 -0.000335 0.05 116.96
26. A(C 3,C 2,H 11) 118.64 0.000108 -0.03 118.62
27. A(C 2,C 3,H 12) 117.67 -0.000152 0.08 117.75
28. A(C 2,C 3,C 4) 123.84 -0.000097 0.08 123.92
29. A(C 4,C 3,H 12) 118.49 0.000249 -0.16 118.33
30. A(C 3,C 4,C 5) 126.99 0.000241 -0.02 126.97
31. A(C 5,C 4,H 13) 117.52 0.000435 -0.17 117.36
32. A(C 3,C 4,H 13) 115.49 -0.000676 0.19 115.68
33. A(C 4,C 5,C 6) 126.80 0.000245 -0.03 126.77
34. A(C 6,C 5,H 14) 115.47 -0.000752 0.23 115.69
35. A(C 4,C 5,H 14) 117.73 0.000507 -0.19 117.54
36. A(C 5,C 6,C 7) 123.87 -0.000226 0.10 123.97
37. A(C 7,C 6,H 15) 118.21 -0.000223 0.12 118.34
38. A(C 5,C 6,H 15) 117.92 0.000449 -0.22 117.70
39. A(H 16,C 7,H 17) 117.18 -0.000060 0.01 117.19
40. A(C 6,C 7,H 17) 121.08 -0.000127 0.07 121.15
41. A(C 6,C 7,H 16) 121.74 0.000188 -0.08 121.66
42. D(H 10,C 1,C 0,H 9) 179.99 -0.000002 0.00 179.99
43. D(C 2,C 1,C 0,H 9) -0.00 -0.000002 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) -0.01 0.000000 -0.00 -0.01
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) 179.99 -0.000001 0.00 179.99
48. D(H 11,C 2,C 1,H 10) -179.99 -0.000000 0.00 -179.99
49. D(C 3,C 2,C 1,H 10) -0.01 -0.000001 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) 0.01 0.000000 -0.00 0.01
52. D(C 4,C 3,C 2,H 11) -0.01 -0.000000 0.00 -0.00
53. D(C 4,C 3,C 2,C 1) -179.99 -0.000000 0.00 -179.99
54. D(H 13,C 4,C 3,C 2) -0.05 -0.000001 0.00 -0.05
55. D(C 5,C 4,C 3,H 12) -0.07 -0.000001 0.00 -0.06
56. D(C 5,C 4,C 3,C 2) 179.94 -0.000001 0.00 179.94
57. D(H 13,C 4,C 3,H 12) 179.94 -0.000001 0.00 179.95
58. D(H 14,C 5,C 4,H 13) 0.01 -0.000000 0.00 0.01
59. D(H 14,C 5,C 4,C 3) -179.98 -0.000001 0.00 -179.98
60. D(C 6,C 5,C 4,H 13) 179.97 -0.000001 0.00 179.97
61. D(C 6,C 5,C 4,C 3) -0.02 -0.000001 0.00 -0.02
62. D(H 15,C 6,C 5,H 14) -179.94 -0.000001 0.00 -179.94
63. D(H 15,C 6,C 5,C 4) 0.09 -0.000000 0.00 0.10
64. D(C 7,C 6,C 5,H 14) 0.08 0.000000 0.00 0.08
65. D(C 7,C 6,C 5,C 4) -179.89 0.000000 0.00 -179.89
66. D(H 17,C 7,C 6,H 15) -179.98 0.000000 -0.00 -179.99
67. D(H 17,C 7,C 6,C 5) -0.01 -0.000000 0.00 -0.00
68. D(H 16,C 7,C 6,H 15) -0.02 -0.000000 -0.00 -0.02
69. D(H 16,C 7,C 6,C 5) 179.96 -0.000001 0.00 179.97
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.341 %)
Internal coordinates : 0.000 s ( 0.321 %)
B/P matrices and projection : 0.002 s (35.017 %)
Hessian update/contruction : 0.000 s ( 3.307 %)
Making the step : 0.000 s ( 7.396 %)
Converting the step to Cartesian: 0.000 s ( 0.681 %)
Storing new data : 0.000 s ( 0.401 %)
Checking convergence : 0.000 s ( 0.401 %)
Final printing : 0.003 s (52.115 %)
Total time : 0.005 s
Time for energy+gradient : 4.364 s
Time for complete geometry iter : 4.995 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.999534 -0.917458 0.854019
C 2.797976 -0.685865 0.268051
C 1.595733 -0.309807 0.975264
C 0.385435 -0.077284 0.376313
C -0.805490 0.297103 1.091481
C -2.046429 0.545595 0.556945
C -2.415822 0.482832 -0.840650
C -3.662865 0.742645 -1.307425
H 4.884014 -1.201745 0.265133
H 4.128046 -0.827476 1.945284
H 2.709500 -0.786315 -0.829317
H 1.671780 -0.205967 2.073579
H 0.325635 -0.184994 -0.721004
H -0.696455 0.391404 2.186069
H -2.855970 0.823757 1.253921
H -1.631646 0.206666 -1.566677
H -3.901928 0.684009 -2.379614
H -4.481052 1.022902 -0.623414
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.558023 -1.733744 1.613862
1 C 6.0000 0 12.011 5.287409 -1.296097 0.506543
2 C 6.0000 0 12.011 3.015499 -0.585451 1.842983
3 C 6.0000 0 12.011 0.728367 -0.146045 0.711129
4 C 6.0000 0 12.011 -1.522156 0.561443 2.062600
5 C 6.0000 0 12.011 -3.867191 1.031025 1.052473
6 C 6.0000 0 12.011 -4.565242 0.912420 -1.588598
7 C 6.0000 0 12.011 -6.921811 1.403396 -2.470676
8 H 1.0000 0 1.008 9.229448 -2.270969 0.501028
9 H 1.0000 0 1.008 7.800876 -1.563703 3.676054
10 H 1.0000 0 1.008 5.120214 -1.485921 -1.567181
11 H 1.0000 0 1.008 3.159207 -0.389222 3.918496
12 H 1.0000 0 1.008 0.615362 -0.349588 -1.362501
13 H 1.0000 0 1.008 -1.316110 0.739647 4.131071
14 H 1.0000 0 1.008 -5.397001 1.556675 2.369567
15 H 1.0000 0 1.008 -3.083365 0.390543 -2.960590
16 H 1.0000 0 1.008 -7.373575 1.292589 -4.496818
17 H 1.0000 0 1.008 -8.467961 1.933005 -1.178081
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.356736408030 0.00000000 0.00000000
C 2 1 0 1.444630976607 124.75241298 0.00000000
C 3 2 1 1.370267106141 124.41962798 179.98928113
C 4 3 2 1.438726045622 123.91810856 180.01117604
C 5 4 3 1.373829333941 126.96693863 179.93954811
C 6 5 4 1.446948883390 126.76713004 0.00000000
C 7 6 5 1.356649527028 123.96506707 180.11442787
H 1 2 3 1.099959697126 121.66992496 180.00171515
H 1 2 3 1.102484006148 121.11796788 0.00000000
H 2 1 3 1.105501679975 118.95258832 179.99270700
H 3 2 1 1.105830206437 116.96409314 0.00000000
H 4 3 2 1.104211326699 117.75278185 0.00000000
H 5 4 3 1.104039890811 115.67750921 359.95086239
H 6 5 4 1.103859506576 117.53855226 180.01911894
H 7 6 5 1.103772685445 117.69819880 0.09565594
H 8 7 6 1.100080624629 121.66084612 179.96528762
H 8 7 6 1.102653890766 121.15186856 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.563860247096 0.00000000 0.00000000
C 2 1 0 2.729956910367 124.75241298 0.00000000
C 3 2 1 2.589429560928 124.41962798 179.98928113
C 4 3 2 2.718798207965 123.91810856 180.01117604
C 5 4 3 2.596161195896 126.96693863 179.93954811
C 6 5 4 2.734337119391 126.76713004 0.00000000
C 7 6 5 2.563696065796 123.96506707 180.11442787
H 1 2 3 2.078622585919 121.66992496 180.00171515
H 1 2 3 2.083392838648 121.11796788 0.00000000
H 2 1 3 2.089095415744 118.95258832 179.99270700
H 3 2 1 2.089716240783 116.96409314 0.00000000
H 4 3 2 2.086657001435 117.75278185 0.00000000
H 5 4 3 2.086333034556 115.67750921 359.95086239
H 6 5 4 2.085992157754 117.53855226 180.01911894
H 7 6 5 2.085828089593 117.69819880 0.09565594
H 8 7 6 2.078851105781 121.66084612 179.96528762
H 8 7 6 2.083713874051 121.15186856 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 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 ... 2637
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6801
la=0 lb=0: 864 shell pairs
la=1 lb=0: 986 shell pairs
la=1 lb=1: 297 shell pairs
la=2 lb=0: 292 shell pairs
la=2 lb=1: 170 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 = 6.89
MB left = 4089.11
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= 299.559993509815 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.549e-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 ... 80654
Total number of batches ... 1270
Average number of points per batch ... 63
Average number of grid points per atom ... 4481
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: 9.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -310.1563229662432946 0.00e+00 2.02e-04 1.15e-03 9.95e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -310.1563362658573055 -1.33e-05 6.99e-05 2.89e-04 1.10e-04 0.1
3 -310.1563367342834567 -4.68e-07 5.48e-05 3.45e-04 1.49e-04 0.1
4 -310.1563365576764113 1.77e-07 4.13e-05 2.30e-04 1.87e-04 0.1
5 -310.1563370398538950 -4.82e-07 1.89e-05 1.32e-04 2.55e-05 0.1
6 -310.1563369904021670 4.95e-08 1.33e-05 1.10e-04 5.86e-05 0.1
7 -310.1563370595574156 -6.92e-08 9.91e-06 7.69e-05 1.84e-05 0.1
8 -310.1563370459040812 1.37e-08 6.79e-06 6.23e-05 2.62e-05 0.1
9 -310.1563370653381639 -1.94e-08 3.91e-06 3.88e-05 5.50e-06 0.1
10 -310.1563370597475000 5.59e-09 2.68e-06 2.75e-05 1.08e-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 : -310.15633706504678 Eh -8439.78300 eV
Components:
Nuclear Repulsion : 299.55999350981466 Eh 8151.44183 eV
Electronic Energy : -609.71633057486156 Eh -16591.22484 eV
One Electron Energy: -1009.47151253262871 Eh -27469.11636 eV
Two Electron Energy: 399.75518195776721 Eh 10877.89152 eV
Virial components:
Potential Energy : -616.63074224636819 Eh -16779.37554 eV
Kinetic Energy : 306.47440518132140 Eh 8339.59254 eV
Virial Ratio : 2.01201383156792
DFT components:
N(Alpha) : 29.000026157638 electrons
N(Beta) : 29.000026157638 electrons
N(Total) : 58.000052315275 electrons
E(X) : -44.593063428960 Eh
E(C) : -1.877691300360 Eh
E(XC) : -46.470754729320 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.5907e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.7525e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.6771e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4881e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0812e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6154e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.014226069
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.170563133721
------------------------- --------------------
************************************************************
* 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 : 0.000298553 -0.000070021 0.000033873
2 C : 0.000234151 -0.000065556 -0.000068436
3 C : 0.000156663 -0.000029774 0.000081532
4 C : 0.000050340 -0.000009868 0.000025972
5 C : -0.000069422 0.000041628 0.000222773
6 C : -0.000191583 0.000058715 0.000103122
7 C : -0.000215807 0.000034902 -0.000167319
8 C : -0.000273129 0.000046518 -0.000194356
9 H : 0.000056867 -0.000014415 -0.000003242
10 H : 0.000067228 -0.000015010 0.000014401
11 H : 0.000063882 -0.000019115 -0.000029721
12 H : 0.000028189 -0.000002643 0.000038870
13 H : 0.000034249 -0.000011102 -0.000022673
14 H : -0.000025862 0.000014654 0.000074797
15 H : -0.000044404 0.000015991 0.000045329
16 H : -0.000068317 0.000008773 -0.000073304
17 H : -0.000043982 0.000005879 -0.000046073
18 H : -0.000057615 0.000010443 -0.000035544
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 ... 0.0007342917
RMS gradient ... 0.0000999245
MAX gradient ... 0.0002985529
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000087717 -0.000047667 -0.000213544
2 C : -0.000068281 0.000072606 0.000502429
3 C : 0.000081009 -0.000069516 -0.000428653
4 C : -0.000247764 0.000097454 0.000326170
5 C : -0.000018489 -0.000022414 -0.000238081
6 C : 0.000131851 -0.000036201 -0.000022223
7 C : 0.000018320 0.000024866 0.000238322
8 C : -0.000027230 0.000007026 -0.000031425
9 H : -0.000027923 0.000014915 0.000080920
10 H : -0.000040724 0.000002002 -0.000040126
11 H : -0.000042227 0.000014586 0.000024401
12 H : 0.000111747 -0.000033432 -0.000012445
13 H : 0.000010181 -0.000000239 0.000012689
14 H : 0.000141981 -0.000043744 -0.000044563
15 H : -0.000081014 -0.000000313 -0.000168050
16 H : -0.000035733 0.000012124 0.000002910
17 H : -0.000019327 0.000018354 0.000067215
18 H : 0.000025905 -0.000010411 -0.000055947
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0001340372 0.0000746888 -0.0001682260
Norm of the Cartesian gradient ... 0.0009609698
RMS gradient ... 0.0001307714
MAX gradient ... 0.0005024287
-------
TIMINGS
-------
Total SCF gradient time .... 0.446 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.024 sec ( 5.3%)
RI-J Coulomb gradient .... 0.119 sec ( 26.7%)
XC gradient .... 0.271 sec ( 60.7%)
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 .... -310.170563134 Eh
Current gradient norm .... 0.000960970 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 .... 0.999996511
Lowest eigenvalues of augmented Hessian:
-0.000001741 0.016081150 0.016138610 0.016374149 0.026947328
Length of the computed step .... 0.002641669
The final length of the internal step .... 0.002641669
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0003180195
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0010954165 RMS(Int)= 0.0003180225
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000870
Previously predicted energy change .... -0.000009988
Actually observed energy change .... -0.000011598
Ratio of predicted to observed change .... 1.161264961
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000115982 0.0000050000 NO
RMS gradient 0.0000863887 0.0001000000 YES
MAX gradient 0.0002678501 0.0003000000 YES
RMS step 0.0003180195 0.0020000000 YES
MAX step 0.0011025232 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.06
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
Everything but the energy has converged. However, the energy
appears to be close enough to convergence to make sure that the
final evaluation at the new geometry represents the equilibrium energy.
Convergence will therefore be signaled now
***********************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) 1.3567 -0.000051 -0.0001 1.3567
2. B(C 2,C 1) 1.4446 -0.000268 0.0004 1.4450
3. B(C 3,C 2) 1.3703 0.000061 -0.0002 1.3701
4. B(C 4,C 3) 1.4387 -0.000256 0.0004 1.4391
5. B(C 5,C 4) 1.3738 -0.000020 -0.0001 1.3737
6. B(C 6,C 5) 1.4469 -0.000201 0.0003 1.4472
7. B(C 7,C 6) 1.3566 0.000029 -0.0001 1.3566
8. B(H 8,C 0) 1.1000 -0.000071 0.0001 1.1000
9. B(H 9,C 0) 1.1025 -0.000043 0.0000 1.1025
10. B(H 10,C 1) 1.1055 -0.000023 0.0000 1.1055
11. B(H 11,C 2) 1.1058 -0.000007 -0.0000 1.1058
12. B(H 12,C 3) 1.1042 -0.000013 -0.0000 1.1042
13. B(H 13,C 4) 1.1040 -0.000034 0.0000 1.1041
14. B(H 14,C 5) 1.1039 -0.000047 0.0000 1.1039
15. B(H 15,C 6) 1.1038 -0.000029 0.0000 1.1038
16. B(H 16,C 7) 1.1001 -0.000061 0.0001 1.1001
17. B(H 17,C 7) 1.1027 -0.000058 0.0000 1.1027
18. A(C 1,C 0,H 8) 121.67 0.000100 -0.02 121.65
19. A(H 8,C 0,H 9) 117.21 -0.000011 0.00 117.22
20. A(C 1,C 0,H 9) 121.12 -0.000088 0.02 121.14
21. A(C 2,C 1,H 10) 116.29 -0.000141 0.02 116.32
22. A(C 0,C 1,C 2) 124.75 0.000187 -0.02 124.73
23. A(C 0,C 1,H 10) 118.95 -0.000046 0.00 118.95
24. A(C 1,C 2,C 3) 124.42 0.000182 -0.03 124.39
25. A(C 1,C 2,H 11) 116.96 -0.000213 0.04 117.01
26. A(C 3,C 2,H 11) 118.62 0.000030 -0.01 118.61
27. A(C 2,C 3,H 12) 117.75 -0.000060 0.02 117.77
28. A(C 2,C 3,C 4) 123.92 0.000099 -0.01 123.91
29. A(C 4,C 3,H 12) 118.33 -0.000039 -0.01 118.32
30. A(C 3,C 4,C 5) 126.97 0.000079 -0.02 126.95
31. A(C 5,C 4,H 13) 117.36 0.000118 -0.04 117.32
32. A(C 3,C 4,H 13) 115.68 -0.000197 0.05 115.73
33. A(C 4,C 5,C 6) 126.77 0.000068 -0.02 126.75
34. A(C 6,C 5,H 14) 115.69 -0.000223 0.06 115.76
35. A(C 4,C 5,H 14) 117.54 0.000155 -0.05 117.49
36. A(C 5,C 6,C 7) 123.97 -0.000001 0.01 123.97
37. A(C 7,C 6,H 15) 118.34 -0.000023 0.01 118.35
38. A(C 5,C 6,H 15) 117.70 0.000024 -0.02 117.67
39. A(H 16,C 7,H 17) 117.19 -0.000043 0.01 117.20
40. A(C 6,C 7,H 17) 121.15 0.000014 0.00 121.15
41. A(C 6,C 7,H 16) 121.66 0.000029 -0.01 121.65
42. D(H 10,C 1,C 0,H 9) 179.99 -0.000000 0.00 179.99
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) -0.01 -0.000000 0.00 -0.01
46. D(H 11,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.01
47. D(C 3,C 2,C 1,C 0) 179.99 -0.000001 0.00 179.99
48. D(H 11,C 2,C 1,H 10) -179.99 -0.000000 0.00 -179.99
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 0.000000 -0.00 180.00
51. D(H 12,C 3,C 2,C 1) 0.01 0.000000 -0.00 0.01
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) -179.99 0.000000 -0.00 -179.99
54. D(H 13,C 4,C 3,C 2) -0.05 -0.000000 0.00 -0.05
55. D(C 5,C 4,C 3,H 12) -0.06 -0.000001 0.00 -0.06
56. D(C 5,C 4,C 3,C 2) 179.94 -0.000001 0.00 179.94
57. D(H 13,C 4,C 3,H 12) 179.95 -0.000000 0.00 179.95
58. D(H 14,C 5,C 4,H 13) 0.01 -0.000000 0.00 0.01
59. D(H 14,C 5,C 4,C 3) -179.98 0.000000 -0.00 -179.98
60. D(C 6,C 5,C 4,H 13) 179.97 -0.000001 0.00 179.97
61. D(C 6,C 5,C 4,C 3) -0.02 -0.000001 0.00 -0.01
62. D(H 15,C 6,C 5,H 14) -179.94 0.000000 -0.00 -179.94
63. D(H 15,C 6,C 5,C 4) 0.10 0.000001 -0.00 0.09
64. D(C 7,C 6,C 5,H 14) 0.08 0.000000 -0.00 0.08
65. D(C 7,C 6,C 5,C 4) -179.89 0.000001 -0.00 -179.89
66. D(H 17,C 7,C 6,H 15) -179.99 -0.000000 -0.00 -179.99
67. D(H 17,C 7,C 6,C 5) -0.00 -0.000000 0.00 -0.00
68. D(H 16,C 7,C 6,H 15) -0.02 -0.000000 0.00 -0.02
69. D(H 16,C 7,C 6,C 5) 179.97 -0.000001 0.00 179.97
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.294 %)
Internal coordinates : 0.000 s ( 0.316 %)
B/P matrices and projection : 0.000 s ( 9.340 %)
Hessian update/contruction : 0.000 s ( 3.366 %)
Making the step : 0.000 s ( 6.815 %)
Converting the step to Cartesian: 0.000 s ( 0.610 %)
Storing new data : 0.000 s ( 0.337 %)
Checking convergence : 0.000 s ( 0.463 %)
Final printing : 0.004 s (78.439 %)
Total time : 0.005 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 6 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.999173 -0.917502 0.853330
C 2.797630 -0.685809 0.267552
C 1.595488 -0.309679 0.975636
C 0.385357 -0.077152 0.376722
C -0.805779 0.297311 1.092264
C -2.046554 0.545728 0.557559
C -2.415398 0.482757 -0.840474
C -3.662107 0.742336 -1.307991
H 4.883391 -1.201784 0.263904
H 4.128186 -0.827734 1.944584
H 2.708997 -0.786151 -0.829814
H 1.671297 -0.205824 2.073947
H 0.325283 -0.184747 -0.720572
H -0.697611 0.391827 2.186932
H -2.855672 0.823832 1.255097
H -1.630573 0.206541 -1.565785
H -3.900316 0.683428 -2.380417
H -4.480796 1.022622 -0.624517
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 7.557341 -1.733828 1.612560
1 C 6.0000 0 12.011 5.286755 -1.295991 0.505600
2 C 6.0000 0 12.011 3.015036 -0.585208 1.843684
3 C 6.0000 0 12.011 0.728219 -0.145797 0.711902
4 C 6.0000 0 12.011 -1.522702 0.561835 2.064079
5 C 6.0000 0 12.011 -3.867427 1.031277 1.053633
6 C 6.0000 0 12.011 -4.564440 0.912279 -1.588265
7 C 6.0000 0 12.011 -6.920380 1.402812 -2.471745
8 H 1.0000 0 1.008 9.228272 -2.271042 0.498707
9 H 1.0000 0 1.008 7.801141 -1.564190 3.674732
10 H 1.0000 0 1.008 5.119263 -1.485611 -1.568121
11 H 1.0000 0 1.008 3.158294 -0.388951 3.919192
12 H 1.0000 0 1.008 0.614695 -0.349121 -1.361685
13 H 1.0000 0 1.008 -1.318294 0.740446 4.132703
14 H 1.0000 0 1.008 -5.396439 1.556818 2.371790
15 H 1.0000 0 1.008 -3.081336 0.390306 -2.958904
16 H 1.0000 0 1.008 -7.370529 1.291491 -4.498336
17 H 1.0000 0 1.008 -8.467477 1.932475 -1.180167
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.356658249120 0.00000000 0.00000000
C 2 1 0 1.444991817228 124.72839144 0.00000000
C 3 2 1 1.370103412249 124.38647990 179.99144464
C 4 3 2 1.439106337954 123.90831021 180.01034049
C 5 4 3 1.373733204668 126.94902205 179.94216106
C 6 5 4 1.447240592612 126.75003884 0.00000000
C 7 6 5 1.356553774358 123.97391540 180.11166927
H 1 2 3 1.100037105531 121.64671569 180.00158007
H 1 2 3 1.102514627954 121.13810218 0.00000000
H 2 1 3 1.105502594129 118.95409313 179.99294117
H 3 2 1 1.105812557983 117.00802740 0.00000000
H 4 3 2 1.104192794349 117.76945833 0.00000000
H 5 4 3 1.104053331754 115.73249007 359.95312674
H 6 5 4 1.103890648291 117.49247399 180.01894728
H 7 6 5 1.103776375944 117.67454272 0.09343601
H 8 7 6 1.100141455730 121.64810207 179.96632926
H 8 7 6 1.102699969813 121.15454676 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.563712548163 0.00000000 0.00000000
C 2 1 0 2.730638800319 124.72839144 0.00000000
C 3 2 1 2.589120224302 124.38647990 179.99144464
C 4 3 2 2.719516856323 123.90831021 180.01034049
C 5 4 3 2.595979537896 126.94902205 179.94216106
C 6 5 4 2.734888369931 126.75003884 0.00000000
C 7 6 5 2.563515119474 123.97391540 180.11166927
H 1 2 3 2.078768866605 121.64671569 180.00158007
H 1 2 3 2.083450705475 121.13810218 0.00000000
H 2 1 3 2.089097143243 118.95409313 179.99294117
H 3 2 1 2.089682890039 117.00802740 0.00000000
H 4 3 2 2.086621980369 117.76945833 0.00000000
H 5 4 3 2.086358434258 115.73249007 359.95312674
H 6 5 4 2.086051007067 117.49247399 180.01894728
H 7 6 5 2.085835063626 117.67454272 0.09343601
H 8 7 6 2.078966059904 121.64810207 179.96632926
H 8 7 6 2.083800950830 121.15454676 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 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 -
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| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
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\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 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 ... 2637
Total number of primitive shell pairs ... 10865
Primitive shell pairs kept ... 6801
la=0 lb=0: 864 shell pairs
la=1 lb=0: 986 shell pairs
la=1 lb=1: 297 shell pairs
la=2 lb=0: 292 shell pairs
la=2 lb=1: 170 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 = 6.89
MB left = 4089.11
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= 299.558391581123 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.555e-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 ... 80654
Total number of batches ... 1270
Average number of points per batch ... 63
Average number of grid points per atom ... 4481
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 *
************************************************************
-------------------------------------------------------------------------------
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 .... 299.5583915811 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 9.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -310.1563372030732353 0.00e+00 4.83e-05 2.82e-04 3.18e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -310.1563377198468743 -5.17e-07 1.92e-05 7.42e-05 3.45e-05 0.1
3 -310.1563377435955999 -2.37e-08 1.43e-05 1.04e-04 4.29e-05 0.1
4 -310.1563377389230709 4.67e-09 1.14e-05 5.33e-05 4.84e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.15633776238076 Eh -8439.78302 eV
Components:
Nuclear Repulsion : 299.55839158112349 Eh 8151.39824 eV
Electronic Energy : -609.71472934350425 Eh -16591.18126 eV
One Electron Energy: -1009.46916878904187 Eh -27469.05258 eV
Two Electron Energy: 399.75443944553763 Eh 10877.87132 eV
Virial components:
Potential Energy : -616.62967002628886 Eh -16779.34637 eV
Kinetic Energy : 306.47333226390811 Eh 8339.56335 eV
Virial Ratio : 2.01201737675271
DFT components:
N(Alpha) : 29.000026409665 electrons
N(Beta) : 29.000026409665 electrons
N(Total) : 58.000052819330 electrons
E(X) : -44.592803974669 Eh
E(C) : -1.877673588087 Eh
E(XC) : -46.470477562757 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.6725e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.3264e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1361e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7505e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.8421e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.4923e-04 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.908037 -269.6114
1 2.0000 -9.907888 -269.6073
2 2.0000 -9.907821 -269.6055
3 2.0000 -9.907545 -269.5980
4 2.0000 -9.907509 -269.5970
5 2.0000 -9.906823 -269.5783
6 2.0000 -9.901888 -269.4441
7 2.0000 -9.901531 -269.4344
8 2.0000 -0.742568 -20.2063
9 2.0000 -0.717522 -19.5248
10 2.0000 -0.680008 -18.5040
11 2.0000 -0.635530 -17.2936
12 2.0000 -0.561956 -15.2916
13 2.0000 -0.523370 -14.2416
14 2.0000 -0.495686 -13.4883
15 2.0000 -0.473622 -12.8879
16 2.0000 -0.435464 -11.8496
17 2.0000 -0.420547 -11.4437
18 2.0000 -0.394454 -10.7336
19 2.0000 -0.373891 -10.1741
20 2.0000 -0.351797 -9.5729
21 2.0000 -0.339286 -9.2325
22 2.0000 -0.331400 -9.0178
23 2.0000 -0.314659 -8.5623
24 2.0000 -0.311640 -8.4802
25 2.0000 -0.294923 -8.0253
26 2.0000 -0.285080 -7.7574
27 2.0000 -0.239746 -6.5238
28 2.0000 -0.183533 -4.9942
29 0.0000 -0.094358 -2.5676
30 0.0000 -0.032829 -0.8933
31 0.0000 0.022802 0.6205
32 0.0000 0.032951 0.8966
33 0.0000 0.062771 1.7081
34 0.0000 0.064476 1.7545
35 0.0000 0.065216 1.7746
36 0.0000 0.068943 1.8760
37 0.0000 0.078946 2.1482
38 0.0000 0.105584 2.8731
39 0.0000 0.109406 2.9771
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.048218
1 C : -0.014847
2 C : -0.004971
3 C : 0.002123
4 C : -0.000119
5 C : -0.005584
6 C : -0.013700
7 C : -0.048073
8 H : 0.036620
9 H : 0.029271
10 H : 0.004619
11 H : -0.003386
12 H : -0.000153
13 H : -0.003085
14 H : -0.003504
15 H : 0.008051
16 H : 0.035113
17 H : 0.029844
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.138593 s : 3.138593
pz : 0.924222 p : 2.887396
px : 0.965729
py : 0.997446
dz2 : 0.006358 d : 0.022229
dxz : 0.007282
dyz : 0.001172
dx2y2 : 0.003554
dxy : 0.003862
1 C s : 3.153052 s : 3.153052
pz : 0.916544 p : 2.828914
px : 0.940770
py : 0.971600
dz2 : 0.008742 d : 0.032881
dxz : 0.008916
dyz : 0.002130
dx2y2 : 0.005824
dxy : 0.007271
2 C s : 3.185415 s : 3.185415
pz : 0.895811 p : 2.787910
px : 0.917973
py : 0.974126
dz2 : 0.008479 d : 0.031646
dxz : 0.008679
dyz : 0.002098
dx2y2 : 0.005584
dxy : 0.006806
3 C s : 3.166630 s : 3.166630
pz : 0.904057 p : 2.799412
px : 0.917062
py : 0.978293
dz2 : 0.008611 d : 0.031835
dxz : 0.008549
dyz : 0.002157
dx2y2 : 0.005634
dxy : 0.006885
4 C s : 3.159229 s : 3.159229
pz : 0.881766 p : 2.809137
px : 0.941061
py : 0.986309
dz2 : 0.008331 d : 0.031754
dxz : 0.008467
dyz : 0.001974
dx2y2 : 0.005858
dxy : 0.007124
5 C s : 3.155516 s : 3.155516
pz : 0.897822 p : 2.818711
px : 0.936764
py : 0.984126
dz2 : 0.007400 d : 0.031357
dxz : 0.011187
dyz : 0.004439
dx2y2 : 0.003685
dxy : 0.004646
6 C s : 3.141952 s : 3.141952
pz : 0.938097 p : 2.838954
px : 0.932742
py : 0.968115
dz2 : 0.007564 d : 0.032794
dxz : 0.011670
dyz : 0.004658
dx2y2 : 0.003898
dxy : 0.005004
7 C s : 3.142542 s : 3.142542
pz : 0.921723 p : 2.883177
px : 0.967335
py : 0.994119
dz2 : 0.005423 d : 0.022355
dxz : 0.008240
dyz : 0.001073
dx2y2 : 0.003590
dxy : 0.004029
8 H s : 0.940183 s : 0.940183
pz : 0.007026 p : 0.023197
px : 0.010415
py : 0.005756
9 H s : 0.947568 s : 0.947568
pz : 0.013649 p : 0.023161
px : 0.004447
py : 0.005064
10 H s : 0.973139 s : 0.973139
pz : 0.013858 p : 0.022242
px : 0.003784
py : 0.004599
11 H s : 0.980962 s : 0.980962
pz : 0.013935 p : 0.022424
px : 0.003782
py : 0.004708
12 H s : 0.977468 s : 0.977468
pz : 0.013885 p : 0.022686
px : 0.004009
py : 0.004791
13 H s : 0.980704 s : 0.980704
pz : 0.013782 p : 0.022381
px : 0.003815
py : 0.004784
14 H s : 0.981151 s : 0.981151
pz : 0.007647 p : 0.022353
px : 0.009283
py : 0.005423
15 H s : 0.969460 s : 0.969460
pz : 0.008184 p : 0.022490
px : 0.009075
py : 0.005230
16 H s : 0.941682 s : 0.941682
pz : 0.013416 p : 0.023205
px : 0.004666
py : 0.005122
17 H s : 0.947009 s : 0.947009
pz : 0.007964 p : 0.023148
px : 0.009595
py : 0.005589
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.053581
1 C : -0.038226
2 C : -0.026665
3 C : -0.032326
4 C : -0.035203
5 C : -0.033977
6 C : -0.037976
7 C : -0.049821
8 H : 0.030331
9 H : 0.027389
10 H : 0.033093
11 H : 0.031129
12 H : 0.029492
13 H : 0.034192
14 H : 0.033589
15 H : 0.031545
16 H : 0.029920
17 H : 0.027095
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.901511 s : 2.901511
pz : 1.049663 p : 3.089889
px : 1.055939
py : 0.984287
dz2 : 0.018469 d : 0.062181
dxz : 0.022111
dyz : 0.002809
dx2y2 : 0.010237
dxy : 0.008555
1 C s : 2.878297 s : 2.878297
pz : 1.049750 p : 3.070897
px : 1.060014
py : 0.961132
dz2 : 0.024554 d : 0.089032
dxz : 0.027378
dyz : 0.004684
dx2y2 : 0.015937
dxy : 0.016478
2 C s : 2.879264 s : 2.879264
pz : 1.048278 p : 3.061514
px : 1.046103
py : 0.967133
dz2 : 0.024293 d : 0.085887
dxz : 0.026694
dyz : 0.004614
dx2y2 : 0.015253
dxy : 0.015034
3 C s : 2.874397 s : 2.874397
pz : 1.050802 p : 3.071225
px : 1.048937
py : 0.971486
dz2 : 0.024439 d : 0.086704
dxz : 0.026738
dyz : 0.004781
dx2y2 : 0.015373
dxy : 0.015373
4 C s : 2.873803 s : 2.873803
pz : 1.044689 p : 3.074377
px : 1.053127
py : 0.976561
dz2 : 0.024148 d : 0.087023
dxz : 0.026178
dyz : 0.004365
dx2y2 : 0.016205
dxy : 0.016126
5 C s : 2.876737 s : 2.876737
pz : 1.042041 p : 3.071724
px : 1.053564
py : 0.976120
dz2 : 0.022134 d : 0.085515
dxz : 0.033138
dyz : 0.009729
dx2y2 : 0.010363
dxy : 0.010151
6 C s : 2.876693 s : 2.876693
pz : 1.043765 p : 3.072662
px : 1.067853
py : 0.961044
dz2 : 0.022790 d : 0.088621
dxz : 0.033265
dyz : 0.010284
dx2y2 : 0.011076
dxy : 0.011207
7 C s : 2.901841 s : 2.901841
pz : 1.044331 p : 3.085498
px : 1.059944
py : 0.981223
dz2 : 0.016221 d : 0.062482
dxz : 0.024502
dyz : 0.002554
dx2y2 : 0.010258
dxy : 0.008947
8 H s : 0.901847 s : 0.901847
pz : 0.020511 p : 0.067822
px : 0.030228
py : 0.017083
9 H s : 0.905038 s : 0.905038
pz : 0.041568 p : 0.067574
px : 0.011079
py : 0.014927
10 H s : 0.902481 s : 0.902481
pz : 0.040990 p : 0.064426
px : 0.010592
py : 0.012844
11 H s : 0.903328 s : 0.903328
pz : 0.041571 p : 0.065543
px : 0.010448
py : 0.013523
12 H s : 0.903826 s : 0.903826
pz : 0.041630 p : 0.066682
px : 0.011384
py : 0.013668
13 H s : 0.900218 s : 0.900218
pz : 0.040979 p : 0.065590
px : 0.010738
py : 0.013873
14 H s : 0.900627 s : 0.900627
pz : 0.023264 p : 0.065784
px : 0.026721
py : 0.015799
15 H s : 0.902884 s : 0.902884
pz : 0.024639 p : 0.065570
px : 0.026324
py : 0.014607
16 H s : 0.902392 s : 0.902392
pz : 0.040683 p : 0.067688
px : 0.011983
py : 0.015022
17 H s : 0.905439 s : 0.905439
pz : 0.023532 p : 0.067466
px : 0.027375
py : 0.016558
*****************************
* 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 6.0482 6.0000 -0.0482 3.9087 3.9087 -0.0000
1 C 6.0148 6.0000 -0.0148 4.0107 4.0107 0.0000
2 C 6.0050 6.0000 -0.0050 3.8831 3.8831 0.0000
3 C 5.9979 6.0000 0.0021 3.8692 3.8692 -0.0000
4 C 6.0001 6.0000 -0.0001 3.8976 3.8976 -0.0000
5 C 6.0056 6.0000 -0.0056 3.9014 3.9014 -0.0000
6 C 6.0137 6.0000 -0.0137 4.0171 4.0171 0.0000
7 C 6.0481 6.0000 -0.0481 3.9217 3.9217 0.0000
8 H 0.9634 1.0000 0.0366 0.9746 0.9746 -0.0000
9 H 0.9707 1.0000 0.0293 0.9830 0.9830 -0.0000
10 H 0.9954 1.0000 0.0046 0.9853 0.9853 0.0000
11 H 1.0034 1.0000 -0.0034 0.9942 0.9942 -0.0000
12 H 1.0002 1.0000 -0.0002 0.9963 0.9963 -0.0000
13 H 1.0031 1.0000 -0.0031 0.9843 0.9843 0.0000
14 H 1.0035 1.0000 -0.0035 0.9853 0.9853 0.0000
15 H 0.9919 1.0000 0.0081 0.9860 0.9860 0.0000
16 H 0.9649 1.0000 0.0351 0.9744 0.9744 0.0000
17 H 0.9702 1.0000 0.0298 0.9827 0.9827 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8354 B( 0-C , 3-C ) : 0.1190 B( 0-C , 8-H ) : 0.9427
B( 0-C , 9-H ) : 0.9472 B( 1-C , 2-C ) : 1.1643 B( 1-C , 10-H ) : 0.9556
B( 2-C , 3-C ) : 1.6220 B( 2-C , 5-C ) : 0.1027 B( 2-C , 11-H ) : 0.9635
B( 3-C , 4-C ) : 1.1830 B( 3-C , 12-H ) : 0.9508 B( 4-C , 5-C ) : 1.6242
B( 4-C , 7-C ) : 0.1209 B( 4-C , 13-H ) : 0.9550 B( 5-C , 6-C ) : 1.1743
B( 5-C , 14-H ) : 0.9505 B( 6-C , 7-C ) : 1.8522 B( 6-C , 15-H ) : 0.9459
B( 7-C , 16-H ) : 0.9419 B( 7-C , 17-H ) : 0.9492
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.847 sec
Sum of individual times .... 0.763 sec ( 90.1%)
SCF preparation .... 0.408 sec ( 48.1%)
Fock matrix formation .... 0.309 sec ( 36.5%)
Startup .... 0.001 sec ( 0.3% of F)
Split-RI-J .... 0.110 sec ( 35.6% of F)
XC integration .... 0.256 sec ( 82.6% of F)
Basis function eval. .... 0.059 sec ( 23.0% of XC)
Density eval. .... 0.028 sec ( 11.0% of XC)
XC-Functional eval. .... 0.012 sec ( 4.6% of XC)
XC-Potential eval. .... 0.038 sec ( 14.8% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.003 sec ( 0.4%)
Total Energy calculation .... 0.002 sec ( 0.2%)
Population analysis .... 0.016 sec ( 1.9%)
Orbital Transformation .... 0.004 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.005 sec ( 0.6%)
SOSCF solution .... 0.015 sec ( 1.8%)
Finished LeanSCF after 0.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 9.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.014226461
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.170564223124
------------------------- --------------------
*** 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 ... -0.029806 0.015274 0.450914
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 : -310.1563377623807582 Eh
Basis : AO
X Y Z
Electronic contribution: -0.280840027 0.144479332 0.711956491
Nuclear contribution : 0.290752041 -0.148997664 -0.734377635
-----------------------------------------
Total Dipole Moment : 0.009912014 -0.004518333 -0.022421144
-----------------------------------------
Magnitude (a.u.) : 0.024927316
Magnitude (Debye) : 0.063360201
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.302266 0.021754 0.020293
Rotational constants in MHz : 9061.716069 652.164827 608.380325
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.005601 -0.024287 -0.000389
x,y,z [Debye]: -0.014238 -0.061732 -0.000989
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 ... 29.237 sec (= 0.487 min)
Startup calculation ... 6.617 sec (= 0.110 min) 22.6 %
SCF iterations ... 15.362 sec (= 0.256 min) 52.5 %
Property calculations ... 0.653 sec (= 0.011 min) 2.2 %
SCF Gradient evaluation ... 6.570 sec (= 0.109 min) 22.5 %
Geometry relaxation ... 0.036 sec (= 0.001 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 33 seconds 924 msec
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