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*****************
* O R C A *
*****************
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,#####'' ,,,,##########,,,, '''####''' '####
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,,##'' '''############,,,, ,,,,,,###''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 15:11:43 2026
* Host name: algochem-pc1
* Process ID: 83183
* Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,1}
***********************************
***************************************
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 .... 50
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 .... 51
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.3334 0.769175
2. B(C 2,C 1) 1.4496 0.502019
3. B(C 3,C 2) 1.3245 0.794891
4. B(C 4,C 3) 1.4613 0.480811
5. B(C 5,C 4) 1.3166 0.818298
6. B(H 6,C 0) 1.0829 0.369581
7. B(H 7,C 0) 1.0827 0.369847
8. B(H 8,C 1) 1.0835 0.368842
9. B(H 9,C 2) 1.0968 0.351190
10. B(H 10,C 3) 1.0813 0.371809
11. B(H 11,C 4) 1.0813 0.371827
12. B(H 12,C 5) 1.0824 0.370352
13. B(H 13,C 5) 1.0821 0.370706
14. A(H 6,C 0,H 7) 123.1456 0.293261
15. A(C 1,C 0,H 6) 117.7964 0.367741
16. A(C 1,C 0,H 7) 119.0580 0.367787
17. A(C 2,C 1,H 8) 118.6082 0.341967
18. A(C 0,C 1,H 8) 120.7345 0.367615
19. A(C 0,C 1,C 2) 120.6573 0.434419
20. A(C 3,C 2,H 9) 117.1323 0.366598
21. A(C 1,C 2,H 9) 119.3795 0.339174
22. A(C 1,C 2,C 3) 123.4882 0.437000
23. A(C 2,C 3,C 4) 120.3866 0.433616
24. A(C 4,C 3,H 10) 119.9420 0.339962
25. A(C 2,C 3,H 10) 119.6714 0.370206
26. A(C 5,C 4,H 11) 120.4944 0.372063
27. A(C 3,C 4,H 11) 119.4335 0.339965
28. A(C 3,C 4,C 5) 120.0720 0.435888
29. A(H 12,C 5,H 13) 115.7573 0.293465
30. A(C 4,C 5,H 13) 120.1960 0.371869
31. A(C 4,C 5,H 12) 124.0467 0.371808
32. D(H 8,C 1,C 0,H 7) -0.0007 0.042403
33. D(C 2,C 1,C 0,H 7) 179.9998 0.042403
34. D(C 2,C 1,C 0,H 6) -0.0006 0.042403
35. D(H 8,C 1,C 0,H 6) 179.9988 0.042403
36. D(C 3,C 2,C 1,H 8) 0.0020 0.017168
37. D(H 9,C 2,C 1,C 0) 0.0009 0.017168
38. D(C 3,C 2,C 1,C 0) -179.9985 0.017168
39. D(H 9,C 2,C 1,H 8) -179.9986 0.017168
40. D(H 10,C 3,C 2,H 9) -179.9994 0.045596
41. D(H 10,C 3,C 2,C 1) 0.0000 0.045596
42. D(C 4,C 3,C 2,H 9) 0.0008 0.045596
43. D(C 4,C 3,C 2,C 1) -179.9998 0.045596
44. D(H 11,C 4,C 3,C 2) 0.0005 0.015740
45. D(C 5,C 4,C 3,H 10) 0.0012 0.015740
46. D(C 5,C 4,C 3,C 2) -179.9990 0.015740
47. D(H 11,C 4,C 3,H 10) -179.9993 0.015740
48. D(H 13,C 5,C 4,H 11) -179.9994 0.048627
49. D(H 13,C 5,C 4,C 3) 0.0001 0.048627
50. D(H 12,C 5,C 4,H 11) 0.0006 0.048627
51. D(H 12,C 5,C 4,C 3) -179.9999 0.048627
-----------------------------------------------------------------
Number of atoms .... 14
Number of degrees of freedom .... 51
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.012363 0.096513 -0.324292
C 1.784916 0.533383 -0.608016
C 0.617700 -0.161843 -0.102565
C -0.625557 0.222374 -0.349298
C -1.753640 -0.530048 0.195409
C -2.986973 -0.142596 -0.053778
H 3.103235 -0.789082 0.292305
H 3.865949 0.635700 -0.715408
H 1.638783 1.414897 -1.220786
H 0.750992 -1.055638 0.519028
H -0.804375 1.098254 -0.957612
H -1.565368 -1.404651 0.802683
H -3.868189 -0.650677 0.316104
H -3.169836 0.733414 -0.662140
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.692541 0.182383 -0.612823
1 C 6.0000 0 12.011 3.373002 1.007948 -1.148984
2 C 6.0000 0 12.011 1.167284 -0.305839 -0.193820
3 C 6.0000 0 12.011 -1.182131 0.420226 -0.660078
4 C 6.0000 0 12.011 -3.313899 -1.001646 0.369269
5 C 6.0000 0 12.011 -5.644561 -0.269467 -0.101626
6 H 1.0000 0 1.008 5.864264 -1.491149 0.552376
7 H 1.0000 0 1.008 7.305585 1.201299 -1.351925
8 H 1.0000 0 1.008 3.096851 2.673768 -2.306951
9 H 1.0000 0 1.008 1.419169 -1.994867 0.980821
10 H 1.0000 0 1.008 -1.520048 2.075399 -1.809624
11 H 1.0000 0 1.008 -2.958117 -2.654406 1.516851
12 H 1.0000 0 1.008 -7.309818 -1.229601 0.597350
13 H 1.0000 0 1.008 -5.990122 1.385952 -1.251263
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.333409480574 0.00000000 0.00000000
C 2 1 0 1.449556171776 120.65725897 0.00000000
C 3 2 1 1.324457566110 123.48819063 180.00147477
C 4 3 2 1.461306209123 120.38660013 180.00024072
C 5 4 3 1.316557443548 120.07203170 180.00100781
H 1 2 3 1.082925706047 117.79637794 0.00000000
H 1 2 3 1.082729608823 119.05799125 179.99984662
H 2 1 3 1.083470746622 120.73453139 179.99944205
H 3 2 1 1.096820002069 119.37951885 0.00000000
H 4 3 2 1.081289773428 119.67137367 0.00000000
H 5 4 3 1.081276312822 119.43352593 0.00000000
H 6 5 4 1.082358829197 124.04672025 180.00007356
H 6 5 4 1.082098294940 120.19600136 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.519778742659 0.00000000 0.00000000
C 2 1 0 2.739264180391 120.65725897 0.00000000
C 3 2 1 2.502862075948 123.48819063 180.00147477
C 4 3 2 2.761468533041 120.38660013 180.00024072
C 5 4 3 2.487933007881 120.07203170 180.00100781
H 1 2 3 2.046433007813 117.79637794 0.00000000
H 1 2 3 2.046062437762 119.05799125 179.99984662
H 2 1 3 2.047462985230 120.73453139 179.99944205
H 3 2 1 2.072689422117 119.37951885 0.00000000
H 4 3 2 2.043341543189 119.67137367 0.00000000
H 5 4 3 2.043316106329 119.43352593 0.00000000
H 6 5 4 2.045361765814 124.04672025 180.00007356
H 6 5 4 2.044869427421 120.19600136 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 6H basis set group => 2
Atom 7H basis set group => 2
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
---------------------------------
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 6H basis set group => 2
Atom 7H basis set group => 2
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
************************************************************
* 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1691
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4545
la=0 lb=0: 557 shell pairs
la=1 lb=0: 630 shell pairs
la=1 lb=1: 193 shell pairs
la=2 lb=0: 184 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 19 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.47
MB left = 4090.53
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 196.247674388371 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.066e-03
Time for diagonalization ... 0.001 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 ... 0.002 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 ... 62220
Total number of batches ... 981
Average number of points per batch ... 63
Average number of grid points per atom ... 4444
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 16.5 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 .... 382
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 44
Basis Dimension Dim .... 124
Nuclear Repulsion ENuc .... 196.2476743884 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 ( 0.0 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 43.993433524
EX = -32.988838169
EC = -1.406976541
EX+EC = -34.395814710
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: 7.9 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 -232.7551442948315241 0.00e+00 1.04e-02 6.09e-02 1.29e-01 0.700 0.1
2 -232.8227965862850795 -6.77e-02 7.91e-03 3.77e-02 6.71e-02 0.700 0.1
***Turning on AO-DIIS***
3 -232.8500235168321240 -2.72e-02 3.16e-03 1.08e-02 2.40e-02 0.700 0.1
4 -232.8653079328534261 -1.53e-02 4.94e-03 1.73e-02 1.10e-02 0.000 0.1
5 -232.8983153694963733 -3.30e-02 1.06e-03 4.30e-03 4.79e-03 0.000 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -232.8985132487711383 -1.98e-04 4.04e-04 1.55e-03 1.10e-03 0.0
*** Restarting incremental Fock matrix formation ***
7 -232.8985264414228880 -1.32e-05 2.74e-04 1.59e-03 3.37e-04 0.0
8 -232.8985206738432510 5.77e-06 1.50e-04 1.19e-03 8.66e-04 0.0
9 -232.8985281724904723 -7.50e-06 7.26e-05 3.54e-04 6.70e-05 0.0
10 -232.8985279933071695 1.79e-07 3.74e-05 2.51e-04 1.23e-04 0.0
11 -232.8985282889706525 -2.96e-07 3.71e-05 2.12e-04 5.65e-05 0.0
12 -232.8985281822549211 1.07e-07 2.52e-05 1.49e-04 8.33e-05 0.0
13 -232.8985283224695024 -1.40e-07 4.25e-06 2.29e-05 5.34e-06 0.1
14 -232.8985283193788689 3.09e-09 2.49e-06 1.53e-05 7.09e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.89852832404287 Eh -6337.49115 eV
Components:
Nuclear Repulsion : 196.24767438837065 Eh 5340.17071 eV
Electronic Energy : -429.14620271241353 Eh -11677.66186 eV
One Electron Energy: -700.52343535163391 Eh -19062.21178 eV
Two Electron Energy: 271.37723263922038 Eh 7384.54992 eV
Virial components:
Potential Energy : -463.51255103781409 Eh -12612.81774 eV
Kinetic Energy : 230.61402271377125 Eh 6275.32659 eV
Virial Ratio : 2.00990618689787
DFT components:
N(Alpha) : 22.000000447007 electrons
N(Beta) : 22.000000447007 electrons
N(Total) : 44.000000894013 electrons
E(X) : -33.715202041551 Eh
E(C) : -1.424502575778 Eh
E(XC) : -35.139704617329 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.0906e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5299e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.4943e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1013e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.0918e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.4563e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.899560 -269.3807
1 2.0000 -9.898972 -269.3647
2 2.0000 -9.896496 -269.2973
3 2.0000 -9.895891 -269.2809
4 2.0000 -9.891795 -269.1694
5 2.0000 -9.888915 -269.0911
6 2.0000 -0.743191 -20.2232
7 2.0000 -0.703297 -19.1377
8 2.0000 -0.647708 -17.6250
9 2.0000 -0.546419 -14.8688
10 2.0000 -0.503622 -13.7042
11 2.0000 -0.489952 -13.3323
12 2.0000 -0.437464 -11.9040
13 2.0000 -0.414183 -11.2705
14 2.0000 -0.378308 -10.2943
15 2.0000 -0.354246 -9.6395
16 2.0000 -0.332664 -9.0523
17 2.0000 -0.320834 -8.7303
18 2.0000 -0.311194 -8.4680
19 2.0000 -0.303063 -8.2468
20 2.0000 -0.263118 -7.1598
21 2.0000 -0.194362 -5.2889
22 0.0000 -0.071615 -1.9487
23 0.0000 0.004652 0.1266
24 0.0000 0.042773 1.1639
25 0.0000 0.047414 1.2902
26 0.0000 0.068439 1.8623
27 0.0000 0.073606 2.0029
28 0.0000 0.087238 2.3739
29 0.0000 0.101547 2.7632
30 0.0000 0.128504 3.4968
31 0.0000 0.146640 3.9903
32 0.0000 0.149029 4.0553
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.013903
1 C : -0.010558
2 C : -0.000826
3 C : 0.002966
4 C : 0.002248
5 C : -0.029227
6 H : 0.020067
7 H : 0.024690
8 H : -0.005851
9 H : -0.009583
10 H : -0.013420
11 H : -0.005317
12 H : 0.021748
13 H : 0.016964
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.111168 s : 3.111168
pz : 0.970040 p : 2.878789
px : 0.971521
py : 0.937228
dz2 : 0.001668 d : 0.023946
dxz : 0.005670
dyz : 0.002485
dx2y2 : 0.006935
dxy : 0.007188
1 C s : 3.147958 s : 3.147958
pz : 0.945585 p : 2.828407
px : 0.963162
py : 0.919660
dz2 : 0.002917 d : 0.034192
dxz : 0.008591
dyz : 0.003726
dx2y2 : 0.009461
dxy : 0.009498
2 C s : 3.159105 s : 3.159105
pz : 0.951952 p : 2.807722
px : 0.934984
py : 0.920786
dz2 : 0.002863 d : 0.033998
dxz : 0.008633
dyz : 0.003594
dx2y2 : 0.009553
dxy : 0.009356
3 C s : 3.165262 s : 3.165262
pz : 0.945798 p : 2.798126
px : 0.943679
py : 0.908649
dz2 : 0.002860 d : 0.033646
dxz : 0.008495
dyz : 0.003674
dx2y2 : 0.009232
dxy : 0.009385
4 C s : 3.141856 s : 3.141856
pz : 0.943530 p : 2.821140
px : 0.963002
py : 0.914608
dz2 : 0.002924 d : 0.034755
dxz : 0.008904
dyz : 0.003679
dx2y2 : 0.009395
dxy : 0.009854
5 C s : 3.108848 s : 3.108848
pz : 0.977539 p : 2.895669
px : 0.966100
py : 0.952030
dz2 : 0.001644 d : 0.024709
dxz : 0.005989
dyz : 0.002398
dx2y2 : 0.007160
dxy : 0.007519
6 H s : 0.955582 s : 0.955582
pz : 0.008274 p : 0.024350
px : 0.004724
py : 0.011352
7 H s : 0.951056 s : 0.951056
pz : 0.006365 p : 0.024253
px : 0.010768
py : 0.007120
8 H s : 0.982634 s : 0.982634
pz : 0.007939 p : 0.023218
px : 0.004032
py : 0.011247
9 H s : 0.986632 s : 0.986632
pz : 0.007830 p : 0.022951
px : 0.004073
py : 0.011047
10 H s : 0.989823 s : 0.989823
pz : 0.008031 p : 0.023598
px : 0.004313
py : 0.011254
11 H s : 0.981837 s : 0.981837
pz : 0.007954 p : 0.023479
px : 0.004290
py : 0.011235
12 H s : 0.954026 s : 0.954026
pz : 0.006231 p : 0.024226
px : 0.010960
py : 0.007034
13 H s : 0.958656 s : 0.958656
pz : 0.008111 p : 0.024380
px : 0.005101
py : 0.011168
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.048913
1 C : -0.030061
2 C : -0.031808
3 C : -0.025139
4 C : -0.028475
5 C : -0.049446
6 H : 0.025038
7 H : 0.026358
8 H : 0.028924
9 H : 0.029954
10 H : 0.027926
11 H : 0.029991
12 H : 0.023327
13 H : 0.022323
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.885374 s : 2.885374
pz : 1.000850 p : 3.096733
px : 1.071155
py : 1.024727
dz2 : 0.004842 d : 0.066806
dxz : 0.013987
dyz : 0.007303
dx2y2 : 0.020687
dxy : 0.019987
1 C s : 2.867908 s : 2.867908
pz : 0.981411 p : 3.069853
px : 1.072229
py : 1.016213
dz2 : 0.007345 d : 0.092300
dxz : 0.021543
dyz : 0.009704
dx2y2 : 0.026799
dxy : 0.026909
2 C s : 2.865962 s : 2.865962
pz : 0.989024 p : 3.073333
px : 1.066976
py : 1.017333
dz2 : 0.007463 d : 0.092513
dxz : 0.021188
dyz : 0.009541
dx2y2 : 0.028038
dxy : 0.026283
3 C s : 2.864652 s : 2.864652
pz : 0.988547 p : 3.069299
px : 1.063536
py : 1.017216
dz2 : 0.007297 d : 0.091187
dxz : 0.021008
dyz : 0.009657
dx2y2 : 0.026557
dxy : 0.026669
4 C s : 2.865043 s : 2.865043
pz : 0.980357 p : 3.069707
px : 1.075880
py : 1.013471
dz2 : 0.007386 d : 0.093724
dxz : 0.022255
dyz : 0.009542
dx2y2 : 0.026617
dxy : 0.027925
5 C s : 2.879007 s : 2.879007
pz : 1.002444 p : 3.100722
px : 1.070526
py : 1.027751
dz2 : 0.004965 d : 0.069717
dxz : 0.014958
dyz : 0.007121
dx2y2 : 0.021658
dxy : 0.021015
6 H s : 0.904103 s : 0.904103
pz : 0.024843 p : 0.070860
px : 0.011895
py : 0.034121
7 H s : 0.902817 s : 0.902817
pz : 0.019089 p : 0.070825
px : 0.030364
py : 0.021372
8 H s : 0.903040 s : 0.903040
pz : 0.023014 p : 0.068036
px : 0.012157
py : 0.032864
9 H s : 0.903471 s : 0.903471
pz : 0.022940 p : 0.066576
px : 0.011071
py : 0.032565
10 H s : 0.902628 s : 0.902628
pz : 0.023739 p : 0.069446
px : 0.012324
py : 0.033383
11 H s : 0.901643 s : 0.901643
pz : 0.023055 p : 0.068366
px : 0.012454
py : 0.032856
12 H s : 0.906509 s : 0.906509
pz : 0.018505 p : 0.070164
px : 0.031131
py : 0.020527
13 H s : 0.907482 s : 0.907482
pz : 0.024391 p : 0.070196
px : 0.012364
py : 0.033441
*****************************
* 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 6.0139 6.0000 -0.0139 3.9117 3.9117 -0.0000
1 C 6.0106 6.0000 -0.0106 4.0094 4.0094 0.0000
2 C 6.0008 6.0000 -0.0008 3.8970 3.8970 0.0000
3 C 5.9970 6.0000 0.0030 3.8852 3.8852 -0.0000
4 C 5.9978 6.0000 0.0022 4.0126 4.0126 -0.0000
5 C 6.0292 6.0000 -0.0292 3.9207 3.9207 -0.0000
6 H 0.9799 1.0000 0.0201 0.9836 0.9836 0.0000
7 H 0.9753 1.0000 0.0247 0.9742 0.9742 0.0000
8 H 1.0059 1.0000 -0.0059 0.9850 0.9850 0.0000
9 H 1.0096 1.0000 -0.0096 0.9943 0.9943 0.0000
10 H 1.0134 1.0000 -0.0134 0.9953 0.9953 0.0000
11 H 1.0053 1.0000 -0.0053 0.9863 0.9863 0.0000
12 H 0.9783 1.0000 0.0217 0.9734 0.9734 0.0000
13 H 0.9830 1.0000 0.0170 0.9824 0.9824 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8714 B( 0-C , 3-C ) : 0.1163 B( 0-C , 6-H ) : 0.9447
B( 0-C , 7-H ) : 0.9398 B( 1-C , 2-C ) : 1.1231 B( 1-C , 8-H ) : 0.9668
B( 2-C , 3-C ) : 1.6983 B( 2-C , 5-C ) : 0.1094 B( 2-C , 9-H ) : 0.9623
B( 3-C , 4-C ) : 1.1043 B( 3-C , 10-H ) : 0.9733 B( 4-C , 5-C ) : 1.8807
B( 4-C , 11-H ) : 0.9694 B( 5-C , 12-H ) : 0.9444 B( 5-C , 13-H ) : 0.9455
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 1 sec
Total time .... 1.232 sec
Sum of individual times .... 1.169 sec ( 94.9%)
SCF preparation .... 0.411 sec ( 33.3%)
Fock matrix formation .... 0.665 sec ( 54.0%)
Startup .... 0.002 sec ( 0.3% of F)
Split-RI-J .... 0.168 sec ( 25.3% of F)
XC integration .... 0.504 sec ( 75.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.133 sec ( 26.3% of XC)
Density eval. .... 0.061 sec ( 12.2% of XC)
XC-Functional eval. .... 0.030 sec ( 5.9% of XC)
XC-Potential eval. .... 0.083 sec ( 16.5% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.011 sec ( 0.9%)
Total Energy calculation .... 0.007 sec ( 0.6%)
Population analysis .... 0.005 sec ( 0.4%)
Orbital Transformation .... 0.006 sec ( 0.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.036 sec ( 2.9%)
SOSCF solution .... 0.028 sec ( 2.2%)
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 7.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.009982910
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.908511233932
------------------------- --------------------
************************************************************
* 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 ( 0.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000305000 -0.000005657 -0.000001321
2 C : 0.000223453 0.000081603 -0.000060819
3 C : 0.000121719 -0.000027430 0.000017048
4 C : -0.000125468 0.000036299 -0.000023170
5 C : -0.000216471 -0.000082511 0.000061336
6 C : -0.000307133 -0.000001712 0.000006496
7 H : 0.000071584 -0.000005139 0.000002350
8 H : 0.000058343 0.000006265 -0.000005382
9 H : 0.000054886 0.000030532 -0.000022260
10 H : 0.000025517 -0.000024416 0.000016603
11 H : -0.000027029 0.000028376 -0.000019340
12 H : -0.000055222 -0.000031476 0.000022926
13 H : -0.000059307 -0.000008467 0.000006934
14 H : -0.000069871 0.000003733 -0.000001400
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 ... 0.0006068041
RMS gradient ... 0.0000936319
MAX gradient ... 0.0003071332
------------------
CARTESIAN GRADIENT
------------------
1 C : -0.007273940 -0.004453115 0.003227654
2 C : 0.014494936 0.013059750 -0.009352173
3 C : -0.032406055 -0.001581020 0.001661698
4 C : 0.032065752 0.015518397 -0.011376281
5 C : -0.028354179 -0.014138520 0.010346022
6 C : 0.034492431 -0.005854238 0.003487280
7 H : -0.009189293 0.009553610 -0.006506526
8 H : -0.014229738 -0.000642808 0.000693893
9 H : 0.003749121 -0.011020606 0.007614901
10 H : -0.006252900 0.003629891 -0.002420590
11 H : 0.006638999 -0.011703176 0.008047168
12 H : -0.006304841 0.011665804 -0.008027573
13 H : 0.009405462 0.007523644 -0.005413440
14 H : 0.003164245 -0.011557614 0.008017966
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000466265 0.0000394990 0.0000589148
Norm of the Cartesian gradient ... 0.0830277041
RMS gradient ... 0.0128114529
MAX gradient ... 0.0344924314
-------
TIMINGS
-------
Total SCF gradient time .... 0.278 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.014 sec ( 5.0%)
RI-J Coulomb gradient .... 0.073 sec ( 26.3%)
XC gradient .... 0.148 sec ( 53.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14
Number of internal coordinates .... 51
Current Energy .... -232.908511234 Eh
Current gradient norm .... 0.083027704 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 .... 0.986853423
Lowest eigenvalues of augmented Hessian:
-0.014211719 0.015739652 0.017167773 0.030052355 0.030627442
Length of the computed step .... 0.163770854
The final length of the internal step .... 0.163770854
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0229325065
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0658099965 RMS(Int)= 1.5240575959
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0129969040 0.0001000000 NO
MAX gradient 0.0513977792 0.0003000000 NO
RMS step 0.0229325065 0.0020000000 NO
MAX step 0.0635244548 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0336 Max(Angles) 2.14
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) 1.3334 -0.030263 0.0204 1.3539
2. B(C 2,C 1) 1.4496 -0.005403 0.0055 1.4551
3. B(C 3,C 2) 1.3245 -0.051398 0.0336 1.3581
4. B(C 4,C 3) 1.4613 -0.000078 0.0001 1.4614
5. B(C 5,C 4) 1.3166 -0.048149 0.0306 1.3472
6. B(H 6,C 0) 1.0829 -0.012287 0.0169 1.0999
7. B(H 7,C 0) 1.0827 -0.011790 0.0162 1.0990
8. B(H 8,C 1) 1.0835 -0.013779 0.0190 1.1025
9. B(H 9,C 2) 1.0968 -0.005089 0.0074 1.1042
10. B(H 10,C 3) 1.0813 -0.015105 0.0207 1.1020
11. B(H 11,C 4) 1.0813 -0.015043 0.0206 1.1019
12. B(H 12,C 5) 1.0824 -0.013040 0.0179 1.1003
13. B(H 13,C 5) 1.0821 -0.014398 0.0198 1.1019
14. A(H 6,C 0,H 7) 123.15 0.011058 -1.91 121.24
15. A(C 1,C 0,H 6) 117.80 -0.005699 0.98 118.78
16. A(C 1,C 0,H 7) 119.06 -0.005359 0.93 119.99
17. A(C 2,C 1,H 8) 118.61 0.008818 -1.27 117.34
18. A(C 0,C 1,H 8) 120.73 0.004910 -0.60 120.14
19. A(C 0,C 1,C 2) 120.66 -0.013728 1.87 122.53
20. A(C 3,C 2,H 9) 117.13 -0.002889 0.52 117.65
21. A(C 1,C 2,H 9) 119.38 0.008879 -1.35 118.03
22. A(C 1,C 2,C 3) 123.49 -0.005990 0.83 124.32
23. A(C 2,C 3,C 4) 120.39 -0.014651 2.01 122.39
24. A(C 4,C 3,H 10) 119.94 0.011617 -1.71 118.23
25. A(C 2,C 3,H 10) 119.67 0.003035 -0.30 119.37
26. A(C 5,C 4,H 11) 120.49 0.004021 -0.43 120.06
27. A(C 3,C 4,H 11) 119.43 0.011671 -1.71 117.73
28. A(C 3,C 4,C 5) 120.07 -0.015692 2.14 122.21
29. A(H 12,C 5,H 13) 115.76 -0.000917 0.16 115.91
30. A(C 4,C 5,H 13) 120.20 -0.002435 0.35 120.55
31. A(C 4,C 5,H 12) 124.05 0.003352 -0.51 123.54
32. D(H 8,C 1,C 0,H 7) -0.00 0.000003 -0.00 -0.00
33. D(C 2,C 1,C 0,H 7) 180.00 -0.000003 0.00 180.00
34. D(C 2,C 1,C 0,H 6) -0.00 -0.000003 0.00 0.00
35. D(H 8,C 1,C 0,H 6) 180.00 0.000003 -0.00 180.00
36. D(C 3,C 2,C 1,H 8) 0.00 -0.000003 0.00 0.01
37. D(H 9,C 2,C 1,C 0) 0.00 0.000001 -0.00 -0.00
38. D(C 3,C 2,C 1,C 0) -180.00 0.000003 -0.00 -180.00
39. D(H 9,C 2,C 1,H 8) -180.00 -0.000004 0.01 -179.99
40. D(H 10,C 3,C 2,H 9) -180.00 -0.000001 0.00 -180.00
41. D(H 10,C 3,C 2,C 1) 0.00 -0.000003 0.00 0.00
42. D(C 4,C 3,C 2,H 9) 0.00 -0.000005 0.00 0.01
43. D(C 4,C 3,C 2,C 1) -180.00 -0.000006 0.01 -179.99
44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 0.00 0.00
45. D(C 5,C 4,C 3,H 10) 0.00 -0.000006 0.01 0.01
46. D(C 5,C 4,C 3,C 2) -180.00 -0.000002 0.00 -179.99
47. D(H 11,C 4,C 3,H 10) -180.00 -0.000004 0.01 -179.99
48. D(H 13,C 5,C 4,H 11) -180.00 -0.000007 0.01 -179.99
49. D(H 13,C 5,C 4,C 3) 0.00 -0.000004 0.00 0.00
50. D(H 12,C 5,C 4,H 11) 0.00 -0.000001 0.00 0.00
51. D(H 12,C 5,C 4,C 3) -180.00 0.000001 -0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.947 %)
Internal coordinates : 0.000 s ( 0.901 %)
B/P matrices and projection : 0.001 s (11.850 %)
Hessian update/contruction : 0.000 s ( 3.326 %)
Making the step : 0.000 s ( 7.923 %)
Converting the step to Cartesian: 0.000 s ( 0.901 %)
Storing new data : 0.000 s ( 0.485 %)
Checking convergence : 0.000 s ( 0.485 %)
Final printing : 0.003 s (73.135 %)
Total time : 0.004 s
Time for energy+gradient : 4.163 s
Time for complete geometry iter : 4.787 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.075392 0.102270 -0.329399
C 1.815308 0.518175 -0.597960
C 0.638789 -0.174269 -0.094347
C -0.640122 0.210466 -0.340776
C -1.792183 -0.517278 0.187241
C -3.059368 -0.132386 -0.059636
H 3.215899 -0.793408 0.293280
H 3.934425 0.657313 -0.731562
H 1.648552 1.413262 -1.219678
H 0.792590 -1.072136 0.529687
H -0.826370 1.102615 -0.960273
H -1.596373 -1.407973 0.805705
H -3.942217 -0.663577 0.326471
H -3.264322 0.756926 -0.677118
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.811649 0.193262 -0.622474
1 C 6.0000 0 12.011 3.430435 0.979209 -1.129981
2 C 6.0000 0 12.011 1.207137 -0.329321 -0.178289
3 C 6.0000 0 12.011 -1.209655 0.397723 -0.643974
4 C 6.0000 0 12.011 -3.386736 -0.977514 0.353835
5 C 6.0000 0 12.011 -5.781368 -0.250173 -0.112696
6 H 1.0000 0 1.008 6.077169 -1.499323 0.554218
7 H 1.0000 0 1.008 7.434985 1.242141 -1.382452
8 H 1.0000 0 1.008 3.115312 2.670678 -2.304858
9 H 1.0000 0 1.008 1.497778 -2.026043 1.000964
10 H 1.0000 0 1.008 -1.561613 2.083641 -1.814654
11 H 1.0000 0 1.008 -3.016709 -2.660684 1.522563
12 H 1.0000 0 1.008 -7.449711 -1.253978 0.616940
13 H 1.0000 0 1.008 -6.168675 1.430383 -1.279568
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.353852024973 0.00000000 0.00000000
C 2 1 0 1.455095080762 122.52755387 0.00000000
C 3 2 1 1.358073259800 124.31935771 179.99789418
C 4 3 2 1.461389407400 122.39436958 180.00722095
C 5 4 3 1.347162757766 122.21124936 180.00554736
H 1 2 3 1.099867638642 118.77523506 0.00000000
H 1 2 3 1.098974056483 119.98570849 180.00340112
H 2 1 3 1.102506695621 120.13534578 179.99182130
H 3 2 1 1.104190571857 118.03005621 0.00000000
H 4 3 2 1.101996280976 119.37432778 0.00000000
H 5 4 3 1.101897129822 117.72560264 0.00000000
H 6 5 4 1.100302368810 123.53858664 179.99871545
H 6 5 4 1.101892008351 120.54670162 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.558409553054 0.00000000 0.00000000
C 2 1 0 2.749731201457 122.52755387 0.00000000
C 3 2 1 2.566386530824 124.31935771 179.99789418
C 4 3 2 2.761625754999 122.39436958 180.00722095
C 5 4 3 2.545768669996 122.21124936 180.00554736
H 1 2 3 2.078448620596 118.77523506 0.00000000
H 1 2 3 2.076759995037 119.98570849 180.00340112
H 2 1 3 2.083435715537 120.13534578 179.99182130
H 3 2 1 2.086617780468 118.03005621 0.00000000
H 4 3 2 2.082471171645 119.37432778 0.00000000
H 5 4 3 2.082283803118 117.72560264 0.00000000
H 6 5 4 2.079270141556 123.53858664 179.99871545
H 6 5 4 2.082274124940 120.54670162 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1684
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4512
la=0 lb=0: 554 shell pairs
la=1 lb=0: 629 shell pairs
la=1 lb=1: 191 shell pairs
la=2 lb=0: 184 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 18 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.58
MB left = 4090.42
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.985036399712 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.230e-03
Time for diagonalization ... 0.001 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 ... 0.002 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 ... 62279
Total number of batches ... 979
Average number of points per batch ... 63
Average number of grid points per atom ... 4448
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 16.6 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: 8.0 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 -232.9055639349559215 0.00e+00 1.76e-03 1.25e-02 9.40e-03 0.700 0.0
2 -232.9060798787722320 -5.16e-04 1.50e-03 1.04e-02 6.86e-03 0.700 0.0
***Turning on AO-DIIS***
3 -232.9064338440711595 -3.54e-04 1.10e-03 7.78e-03 4.93e-03 0.700 0.0
4 -232.9066730488808616 -2.39e-04 2.62e-03 1.85e-02 3.49e-03 0.000 0.0
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
5 -232.9072209025360394 -5.48e-04 9.42e-05 6.01e-04 4.75e-04 0.0
*** Restarting incremental Fock matrix formation ***
6 -232.9072226862824664 -1.78e-06 5.86e-05 3.38e-04 9.01e-05 0.0
7 -232.9072227666276831 -8.03e-08 3.44e-05 1.71e-04 7.68e-05 0.0
8 -232.9072229018524354 -1.35e-07 3.38e-05 2.44e-04 8.95e-05 0.0
9 -232.9072228154975051 8.64e-08 2.32e-05 1.43e-04 9.71e-05 0.0
10 -232.9072229613054219 -1.46e-07 6.78e-06 4.50e-05 1.29e-05 0.0
11 -232.9072229564923759 4.81e-09 4.16e-06 3.43e-05 2.26e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 11 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.90722296029298 Eh -6337.72774 eV
Components:
Nuclear Repulsion : 192.98503639971165 Eh 5251.38982 eV
Electronic Energy : -425.89225936000463 Eh -11589.11756 eV
One Electron Energy: -694.07488779548908 Eh -18886.73788 eV
Two Electron Energy: 268.18262843548445 Eh 7297.62032 eV
Virial components:
Potential Energy : -463.07158207650969 Eh -12600.81836 eV
Kinetic Energy : 230.16435911621673 Eh 6263.09062 eV
Virial Ratio : 2.01191697904319
DFT components:
N(Alpha) : 22.000005836899 electrons
N(Beta) : 22.000005836899 electrons
N(Total) : 44.000011673798 electrons
E(X) : -33.611925141147 Eh
E(C) : -1.418268302035 Eh
E(XC) : -35.030193443183 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -4.8130e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4345e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 4.1553e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 4.7533e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.2574e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.4819e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 7.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.009822600
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.917045560384
------------------------- --------------------
************************************************************
* 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 ( 0.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000297912 -0.000003771 -0.000002511
2 C : 0.000217137 0.000078130 -0.000058288
3 C : 0.000115305 -0.000028525 0.000017907
4 C : -0.000117545 0.000033959 -0.000021677
5 C : -0.000212028 -0.000078997 0.000058819
6 C : -0.000299693 -0.000000750 0.000005698
7 H : 0.000070080 -0.000005947 0.000002939
8 H : 0.000057569 0.000006505 -0.000005533
9 H : 0.000053570 0.000030768 -0.000022399
10 H : 0.000024990 -0.000025889 0.000017633
11 H : -0.000026160 0.000028566 -0.000019489
12 H : -0.000053380 -0.000031516 0.000022928
13 H : -0.000058285 -0.000007775 0.000006435
14 H : -0.000069471 0.000005241 -0.000002461
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 ... 0.0005904836
RMS gradient ... 0.0000911136
MAX gradient ... 0.0002996933
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.003621369 -0.004417359 0.003018701
2 C : 0.003874346 0.007273522 -0.005138064
3 C : -0.006581333 -0.004998942 0.003600914
4 C : 0.007713799 0.009148045 -0.006517173
5 C : -0.007364172 -0.008553684 0.006095463
6 C : 0.010376608 -0.001920413 0.001162046
7 H : -0.005358559 0.000327438 -0.000133378
8 H : -0.003346503 0.002965648 -0.002011597
9 H : 0.000705157 -0.000947447 0.000640410
10 H : -0.002642577 0.000262574 -0.000130981
11 H : 0.001747382 -0.001071151 0.000710108
12 H : -0.001494250 0.000986007 -0.000655673
13 H : -0.001188075 0.001575011 -0.001080183
14 H : -0.000063193 -0.000629249 0.000439405
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000614319 0.0000627823 0.0001158048
Norm of the Cartesian gradient ... 0.0274953963
RMS gradient ... 0.0042426318
MAX gradient ... 0.0103766084
-------
TIMINGS
-------
Total SCF gradient time .... 0.260 sec
Densities .... 0.002 sec ( 0.7%)
One electron gradient .... 0.009 sec ( 3.3%)
RI-J Coulomb gradient .... 0.069 sec ( 26.6%)
XC gradient .... 0.147 sec ( 56.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14
Number of internal coordinates .... 51
Current Energy .... -232.917045560 Eh
Current gradient norm .... 0.027495396 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 .... 0.997314534
Lowest eigenvalues of augmented Hessian:
-0.001660070 0.015739652 0.017167773 0.030052354 0.030627441
Length of the computed step .... 0.073434632
The final length of the internal step .... 0.073434632
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0102829052
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0271418067 RMS(Int)= 0.8798787343
done
Storing new coordinates .... done
The predicted energy change is .... -0.000834511
Previously predicted energy change .... -0.007296445
Actually observed energy change .... -0.008534326
Ratio of predicted to observed change .... 1.169655404
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0085343265 0.0000050000 NO
RMS gradient 0.0032961122 0.0001000000 NO
MAX gradient 0.0093166714 0.0003000000 NO
RMS step 0.0102829052 0.0020000000 NO
MAX step 0.0295508064 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0096 Max(Angles) 1.69
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) 1.3539 -0.004210 0.0047 1.3586
2. B(C 2,C 1) 1.4551 0.003318 -0.0042 1.4509
3. B(C 3,C 2) 1.3581 -0.009317 0.0096 1.3677
4. B(C 4,C 3) 1.4614 0.006193 -0.0087 1.4527
5. B(C 5,C 4) 1.3472 -0.008955 0.0089 1.3561
6. B(H 6,C 0) 1.0999 -0.001025 0.0026 1.1025
7. B(H 7,C 0) 1.0990 -0.000383 0.0014 1.1004
8. B(H 8,C 1) 1.1025 -0.001238 0.0031 1.1056
9. B(H 9,C 2) 1.1042 -0.000655 0.0016 1.1058
10. B(H 10,C 3) 1.1020 -0.001561 0.0037 1.1057
11. B(H 11,C 4) 1.1019 -0.001432 0.0035 1.1054
12. B(H 12,C 5) 1.1003 -0.000187 0.0011 1.1014
13. B(H 13,C 5) 1.1019 -0.000740 0.0022 1.1041
14. A(H 6,C 0,H 7) 121.24 0.007035 -1.69 119.55
15. A(C 1,C 0,H 6) 118.78 -0.003923 0.93 119.70
16. A(C 1,C 0,H 7) 119.99 -0.003112 0.76 120.75
17. A(C 2,C 1,H 8) 117.34 0.003719 -0.76 116.58
18. A(C 0,C 1,H 8) 120.14 0.002625 -0.46 119.67
19. A(C 0,C 1,C 2) 122.53 -0.006344 1.22 123.75
20. A(C 3,C 2,H 9) 117.65 -0.001977 0.45 118.10
21. A(C 1,C 2,H 9) 118.03 0.003401 -0.75 117.28
22. A(C 1,C 2,C 3) 124.32 -0.001424 0.30 124.62
23. A(C 2,C 3,C 4) 122.39 -0.006270 1.22 123.62
24. A(C 4,C 3,H 10) 118.23 0.004703 -0.99 117.24
25. A(C 2,C 3,H 10) 119.37 0.001566 -0.23 119.14
26. A(C 5,C 4,H 11) 120.06 0.002295 -0.37 119.69
27. A(C 3,C 4,H 11) 117.73 0.004921 -1.02 116.70
28. A(C 3,C 4,C 5) 122.21 -0.007216 1.39 123.60
29. A(H 12,C 5,H 13) 115.91 -0.001697 0.39 116.31
30. A(C 4,C 5,H 13) 120.55 -0.001272 0.24 120.78
31. A(C 4,C 5,H 12) 123.54 0.002969 -0.63 122.91
32. D(H 8,C 1,C 0,H 7) -0.00 0.000002 -0.00 -0.01
33. D(C 2,C 1,C 0,H 7) -180.00 0.000000 -0.00 -180.00
34. D(C 2,C 1,C 0,H 6) 0.00 0.000000 -0.00 0.00
35. D(H 8,C 1,C 0,H 6) 180.00 0.000002 -0.00 179.99
36. D(C 3,C 2,C 1,H 8) 0.01 -0.000001 0.00 0.01
37. D(H 9,C 2,C 1,C 0) -0.00 0.000001 -0.00 -0.00
38. D(C 3,C 2,C 1,C 0) 180.00 0.000001 -0.00 180.00
39. D(H 9,C 2,C 1,H 8) -179.99 -0.000000 -0.00 -179.99
40. D(H 10,C 3,C 2,H 9) -180.00 -0.000000 0.00 -180.00
41. D(H 10,C 3,C 2,C 1) 0.00 0.000000 -0.00 0.00
42. D(C 4,C 3,C 2,H 9) 0.01 -0.000002 0.00 0.01
43. D(C 4,C 3,C 2,C 1) -179.99 -0.000001 0.00 -179.99
44. D(H 11,C 4,C 3,C 2) 0.00 -0.000000 0.00 0.00
45. D(C 5,C 4,C 3,H 10) 0.01 -0.000002 0.01 0.02
46. D(C 5,C 4,C 3,C 2) -179.99 -0.000001 0.00 -179.99
47. D(H 11,C 4,C 3,H 10) -179.99 -0.000002 0.00 -179.99
48. D(H 13,C 5,C 4,H 11) -179.99 -0.000003 0.00 -179.99
49. D(H 13,C 5,C 4,C 3) 0.00 -0.000002 0.00 0.01
50. D(H 12,C 5,C 4,H 11) 0.00 -0.000002 0.00 0.01
51. D(H 12,C 5,C 4,C 3) 180.00 -0.000001 0.00 180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.260 %)
Internal coordinates : 0.000 s ( 0.260 %)
B/P matrices and projection : 0.001 s (25.390 %)
Hessian update/contruction : 0.000 s ( 2.662 %)
Making the step : 0.000 s ( 4.134 %)
Converting the step to Cartesian: 0.000 s ( 0.541 %)
Storing new data : 0.000 s ( 0.346 %)
Checking convergence : 0.000 s ( 0.390 %)
Final printing : 0.003 s (66.017 %)
Total time : 0.005 s
Time for energy+gradient : 3.625 s
Time for complete geometry iter : 4.242 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.093587 0.107104 -0.333086
C 1.819961 0.504860 -0.588765
C 0.644757 -0.183225 -0.088230
C -0.644502 0.201231 -0.334249
C -1.806022 -0.504576 0.178647
C -3.084255 -0.123218 -0.065615
H 3.272702 -0.786405 0.287422
H 3.949910 0.666793 -0.738444
H 1.640949 1.401057 -1.210984
H 0.810495 -1.081099 0.535530
H -0.830045 1.096619 -0.955953
H -1.610290 -1.398186 0.799184
H -3.956819 -0.667151 0.329266
H -3.300429 0.766195 -0.683089
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.846032 0.202397 -0.629441
1 C 6.0000 0 12.011 3.439229 0.954047 -1.112605
2 C 6.0000 0 12.011 1.218414 -0.346244 -0.166730
3 C 6.0000 0 12.011 -1.217933 0.380271 -0.631639
4 C 6.0000 0 12.011 -3.412887 -0.953510 0.337593
5 C 6.0000 0 12.011 -5.828398 -0.232849 -0.123994
6 H 1.0000 0 1.008 6.184511 -1.486090 0.543148
7 H 1.0000 0 1.008 7.464248 1.260056 -1.395458
8 H 1.0000 0 1.008 3.100944 2.647614 -2.288428
9 H 1.0000 0 1.008 1.531614 -2.042981 1.012005
10 H 1.0000 0 1.008 -1.568557 2.072310 -1.806490
11 H 1.0000 0 1.008 -3.043008 -2.642189 1.510239
12 H 1.0000 0 1.008 -7.477304 -1.260732 0.622223
13 H 1.0000 0 1.008 -6.236907 1.447900 -1.290851
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.358567070039 0.00000000 0.00000000
C 2 1 0 1.450896858594 123.74989459 0.00000000
C 3 2 1 1.367669881020 124.62332533 179.99555864
C 4 3 2 1.452705197422 123.61651514 180.00887981
C 5 4 3 1.356088879562 123.60236725 180.00886480
H 1 2 3 1.102483382721 119.70345337 0.00000000
H 1 2 3 1.100389194064 120.75062666 180.00305822
H 2 1 3 1.105608667192 119.67148825 179.98843796
H 3 2 1 1.105768509258 117.27644234 0.00000000
H 4 3 2 1.105741119966 119.13991167 0.00000000
H 5 4 3 1.105403523585 116.70449844 0.00000000
H 6 5 4 1.101435466545 122.90654755 180.00025653
H 6 5 4 1.104111723110 120.78493829 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.567319696937 0.00000000 0.00000000
C 2 1 0 2.741797711308 123.74989459 0.00000000
C 3 2 1 2.584521516740 124.62332533 179.99555864
C 4 3 2 2.745214976451 123.61651514 180.00887981
C 5 4 3 2.562636595628 123.60236725 180.00886480
H 1 2 3 2.083391660541 119.70345337 0.00000000
H 1 2 3 2.079434217507 120.75062666 180.00305822
H 2 1 3 2.089297592282 119.67148825 179.98843796
H 3 2 1 2.089599650012 117.27644234 0.00000000
H 4 3 2 2.089547891751 119.13991167 0.00000000
H 5 4 3 2.088909927048 116.70449844 0.00000000
H 6 5 4 2.081411385958 122.90654755 180.00025653
H 6 5 4 2.086468777929 120.78493829 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1681
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4514
la=0 lb=0: 554 shell pairs
la=1 lb=0: 628 shell pairs
la=1 lb=1: 189 shell pairs
la=2 lb=0: 184 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 18 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.57
MB left = 4090.43
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.318403102301 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.257e-03
Time for diagonalization ... 0.001 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 ... 0.002 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 ... 62279
Total number of batches ... 981
Average number of points per batch ... 63
Average number of grid points per atom ... 4448
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 16.6 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: 8.0 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 -232.9079594057896259 0.00e+00 5.39e-04 2.39e-03 6.42e-03 0.700 0.2
2 -232.9080660981114477 -1.07e-04 4.83e-04 2.13e-03 4.91e-03 0.700 0.1
***Turning on AO-DIIS***
3 -232.9081453089893046 -7.92e-05 3.67e-04 1.59e-03 3.53e-03 0.700 0.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
4 -232.9082005313195793 -5.52e-05 8.85e-04 3.78e-03 2.50e-03 0.1
*** Restarting incremental Fock matrix formation ***
5 -232.9083290107747359 -1.28e-04 5.52e-05 2.20e-04 1.06e-04 0.1
6 -232.9083291762722467 -1.65e-07 2.70e-05 1.91e-04 6.47e-05 0.1
7 -232.9083292436242516 -6.74e-08 2.45e-05 1.54e-04 5.45e-05 0.1
8 -232.9083292165102819 2.71e-08 1.76e-05 1.02e-04 7.00e-05 0.1
9 -232.9083292794925057 -6.30e-08 1.06e-05 7.26e-05 1.81e-05 0.0
10 -232.9083292717758980 7.72e-09 7.55e-06 4.80e-05 3.34e-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 : -232.90832928511989 Eh -6337.75785 eV
Components:
Nuclear Repulsion : 192.31840310230078 Eh 5233.24980 eV
Electronic Energy : -425.22673238742067 Eh -11571.00765 eV
One Electron Energy: -692.73774130435277 Eh -18850.35227 eV
Two Electron Energy: 267.51100891693210 Eh 7279.34463 eV
Virial components:
Potential Energy : -463.00131722699922 Eh -12598.90636 eV
Kinetic Energy : 230.09298794187933 Eh 6261.14851 eV
Virial Ratio : 2.01223566771166
DFT components:
N(Alpha) : 22.000009047219 electrons
N(Beta) : 22.000009047219 electrons
N(Total) : 44.000018094437 electrons
E(X) : -33.596141738430 Eh
E(C) : -1.417228260492 Eh
E(XC) : -35.013369998922 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.7166e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.8033e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.5464e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.4963e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.3424e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.4429e-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: 7.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.009778915
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.918108200565
------------------------- --------------------
************************************************************
* 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 : 0.000296447 -0.000002097 -0.000003652
2 C : 0.000215315 0.000076365 -0.000057026
3 C : 0.000112233 -0.000029598 0.000018703
4 C : -0.000113613 0.000032226 -0.000020533
5 C : -0.000212160 -0.000076792 0.000057288
6 C : -0.000297413 -0.000000103 0.000005205
7 H : 0.000069546 -0.000006088 0.000003048
8 H : 0.000057394 0.000006782 -0.000005723
9 H : 0.000053337 0.000030273 -0.000022050
10 H : 0.000025111 -0.000026555 0.000018091
11 H : -0.000025922 0.000027870 -0.000019005
12 H : -0.000053078 -0.000030645 0.000022318
13 H : -0.000057874 -0.000007442 0.000006195
14 H : -0.000069321 0.000005804 -0.000002859
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 ... 0.0005854282
RMS gradient ... 0.0000903335
MAX gradient ... 0.0002974134
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.005614250 -0.002728690 0.001810007
2 C : -0.000219519 0.003179595 -0.002217680
3 C : 0.000815184 -0.002778757 0.001923295
4 C : -0.000301476 0.003821798 -0.002663590
5 C : -0.000034414 -0.003543645 0.002476279
6 C : 0.001509856 -0.000670529 0.000443889
7 H : -0.002937373 -0.000660703 0.000514839
8 H : -0.001272288 0.001944235 -0.001335636
9 H : -0.000253437 0.000283415 -0.000198971
10 H : -0.000846742 -0.000154235 0.000129348
11 H : -0.000006944 0.000254900 -0.000184409
12 H : 0.000099662 -0.000264884 0.000190210
13 H : -0.001664459 0.000754565 -0.000498139
14 H : -0.000502299 0.000562936 -0.000389443
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000742293 0.0000819334 0.0001414425
Norm of the Cartesian gradient ... 0.0116098951
RMS gradient ... 0.0017914457
MAX gradient ... 0.0056142497
-------
TIMINGS
-------
Total SCF gradient time .... 0.422 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.014 sec ( 3.4%)
RI-J Coulomb gradient .... 0.098 sec ( 23.3%)
XC gradient .... 0.269 sec ( 63.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14
Number of internal coordinates .... 51
Current Energy .... -232.918108201 Eh
Current gradient norm .... 0.011609895 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 .... 0.999066990
Lowest eigenvalues of augmented Hessian:
-0.000358676 0.015739653 0.017167771 0.030052360 0.030627442
Length of the computed step .... 0.043227709
The final length of the internal step .... 0.043227709
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0060530900
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0139243448 RMS(Int)= 0.0060526134
done
Storing new coordinates .... done
The predicted energy change is .... -0.000179673
Previously predicted energy change .... -0.000834511
Actually observed energy change .... -0.001062640
Ratio of predicted to observed change .... 1.273368593
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0010626402 0.0000050000 NO
RMS gradient 0.0012590254 0.0001000000 NO
MAX gradient 0.0039323597 0.0003000000 NO
RMS step 0.0060530900 0.0020000000 NO
MAX step 0.0222149416 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0054 Max(Angles) 1.27
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) 1.3586 0.001929 -0.0005 1.3581
2. B(C 2,C 1) 1.4509 0.002199 -0.0036 1.4473
3. B(C 3,C 2) 1.3677 0.001223 0.0013 1.3690
4. B(C 4,C 3) 1.4527 0.002789 -0.0054 1.4473
5. B(C 5,C 4) 1.3561 0.000884 0.0015 1.3575
6. B(H 6,C 0) 1.1025 0.000351 0.0002 1.1027
7. B(H 7,C 0) 1.1004 0.000489 -0.0002 1.1002
8. B(H 8,C 1) 1.1056 0.000381 0.0003 1.1059
9. B(H 9,C 2) 1.1058 0.000072 0.0003 1.1061
10. B(H 10,C 3) 1.1057 0.000312 0.0006 1.1063
11. B(H 11,C 4) 1.1054 0.000337 0.0005 1.1059
12. B(H 12,C 5) 1.1014 0.000766 -0.0007 1.1007
13. B(H 13,C 5) 1.1041 0.000772 -0.0006 1.1036
14. A(H 6,C 0,H 7) 119.55 0.003932 -1.27 118.27
15. A(C 1,C 0,H 6) 119.70 -0.002392 0.74 120.44
16. A(C 1,C 0,H 7) 120.75 -0.001540 0.53 121.28
17. A(C 2,C 1,H 8) 116.58 0.001010 -0.34 116.24
18. A(C 0,C 1,H 8) 119.67 0.001413 -0.36 119.32
19. A(C 0,C 1,C 2) 123.75 -0.002422 0.70 124.45
20. A(C 3,C 2,H 9) 118.10 -0.001033 0.30 118.40
21. A(C 1,C 2,H 9) 117.28 0.000782 -0.33 116.95
22. A(C 1,C 2,C 3) 124.62 0.000252 0.02 124.65
23. A(C 2,C 3,C 4) 123.62 -0.002194 0.66 124.28
24. A(C 4,C 3,H 10) 117.24 0.001146 -0.42 116.82
25. A(C 2,C 3,H 10) 119.14 0.001047 -0.24 118.90
26. A(C 5,C 4,H 11) 119.69 0.001434 -0.33 119.36
27. A(C 3,C 4,H 11) 116.70 0.001352 -0.47 116.24
28. A(C 3,C 4,C 5) 123.60 -0.002786 0.80 124.40
29. A(H 12,C 5,H 13) 116.31 -0.001452 0.42 116.73
30. A(C 4,C 5,H 13) 120.78 -0.000707 0.17 120.95
31. A(C 4,C 5,H 12) 122.91 0.002159 -0.59 122.32
32. D(H 8,C 1,C 0,H 7) -0.01 0.000000 -0.00 -0.01
33. D(C 2,C 1,C 0,H 7) -180.00 0.000001 -0.00 -180.00
34. D(C 2,C 1,C 0,H 6) 0.00 0.000002 -0.00 -0.00
35. D(H 8,C 1,C 0,H 6) 179.99 0.000001 -0.00 179.99
36. D(C 3,C 2,C 1,H 8) 0.01 0.000000 -0.00 0.00
37. D(H 9,C 2,C 1,C 0) -0.00 0.000001 -0.00 -0.01
38. D(C 3,C 2,C 1,C 0) 180.00 -0.000001 -0.00 180.00
39. D(H 9,C 2,C 1,H 8) -179.99 0.000002 -0.01 -180.00
40. D(H 10,C 3,C 2,H 9) -180.00 0.000000 0.00 -180.00
41. D(H 10,C 3,C 2,C 1) 0.00 0.000002 -0.00 -0.00
42. D(C 4,C 3,C 2,H 9) 0.01 0.000000 0.00 0.01
43. D(C 4,C 3,C 2,C 1) -179.99 0.000002 -0.00 -179.99
44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00
45. D(C 5,C 4,C 3,H 10) 0.02 0.000000 0.00 0.02
46. D(C 5,C 4,C 3,C 2) -179.99 -0.000000 0.00 -179.99
47. D(H 11,C 4,C 3,H 10) -179.99 0.000000 0.00 -179.99
48. D(H 13,C 5,C 4,H 11) -179.99 -0.000000 0.00 -179.99
49. D(H 13,C 5,C 4,C 3) 0.01 -0.000000 0.00 0.01
50. D(H 12,C 5,C 4,H 11) 0.01 -0.000001 0.00 0.01
51. D(H 12,C 5,C 4,C 3) -180.00 -0.000001 0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.687 %)
Internal coordinates : 0.000 s ( 0.610 %)
B/P matrices and projection : 0.002 s (70.584 %)
Hessian update/contruction : 0.000 s ( 6.715 %)
Making the step : 0.000 s (10.492 %)
Converting the step to Cartesian: 0.000 s ( 1.297 %)
Storing new data : 0.000 s ( 0.916 %)
Checking convergence : 0.000 s ( 1.145 %)
Final printing : 0.000 s ( 7.516 %)
Total time : 0.003 s
Time for energy+gradient : 3.902 s
Time for complete geometry iter : 4.401 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.096987 0.110758 -0.335695
C 1.818458 0.496301 -0.582766
C 0.645638 -0.189478 -0.083849
C -0.644772 0.195551 -0.330246
C -1.812064 -0.496411 0.173038
C -3.092688 -0.116997 -0.069825
H 3.302735 -0.779241 0.282005
H 3.951557 0.671911 -0.742121
H 1.633533 1.391963 -1.204572
H 0.816994 -1.086972 0.539492
H -0.825706 1.092052 -0.952760
H -1.620109 -1.390986 0.794271
H -3.956175 -0.669543 0.330915
H -3.314388 0.771092 -0.686253
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.852457 0.209302 -0.634372
1 C 6.0000 0 12.011 3.436388 0.937873 -1.101269
2 C 6.0000 0 12.011 1.220078 -0.358061 -0.158451
3 C 6.0000 0 12.011 -1.218443 0.369539 -0.624074
4 C 6.0000 0 12.011 -3.424305 -0.938081 0.326995
5 C 6.0000 0 12.011 -5.844333 -0.221093 -0.131950
6 H 1.0000 0 1.008 6.241264 -1.472552 0.532912
7 H 1.0000 0 1.008 7.467361 1.269728 -1.402405
8 H 1.0000 0 1.008 3.086930 2.630428 -2.276311
9 H 1.0000 0 1.008 1.543895 -2.054079 1.019492
10 H 1.0000 0 1.008 -1.560358 2.063680 -1.800455
11 H 1.0000 0 1.008 -3.061562 -2.628583 1.500955
12 H 1.0000 0 1.008 -7.476087 -1.265253 0.625338
13 H 1.0000 0 1.008 -6.263285 1.457153 -1.296830
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.358058526452 0.00000000 0.00000000
C 2 1 0 1.447314641818 124.44788338 0.00000000
C 3 2 1 1.368983721360 124.64727353 179.99540725
C 4 3 2 1.447300110078 124.27621135 180.00573730
C 5 4 3 1.357547137718 124.40202749 180.00906917
H 1 2 3 1.102716239168 120.44397342 0.00000000
H 1 2 3 1.100166251747 121.28292875 180.00060242
H 2 1 3 1.105915537735 119.31644868 179.99017030
H 3 2 1 1.106079883913 116.94936335 0.00000000
H 4 3 2 1.106333740797 118.90372121 0.00000000
H 5 4 3 1.105912387602 116.23720980 0.00000000
H 6 5 4 1.100685793573 122.31753103 180.00199696
H 6 5 4 1.103556332046 120.95456477 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.566358688831 0.00000000 0.00000000
C 2 1 0 2.735028302650 124.44788338 0.00000000
C 3 2 1 2.587004315166 124.64727353 179.99540725
C 4 3 2 2.735000841642 124.27621135 180.00573730
C 5 4 3 2.565392304175 124.40202749 180.00906917
H 1 2 3 2.083831695455 120.44397342 0.00000000
H 1 2 3 2.079012917585 121.28292875 180.00060242
H 2 1 3 2.089877493567 119.31644868 179.99017030
H 3 2 1 2.090188062835 116.94936335 0.00000000
H 4 3 2 2.090667782822 118.90372121 0.00000000
H 5 4 3 2.089871540678 116.23720980 0.00000000
H 6 5 4 2.079994709352 122.31753103 180.00199696
H 6 5 4 2.085419240922 120.95456477 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1680
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4517
la=0 lb=0: 554 shell pairs
la=1 lb=0: 628 shell pairs
la=1 lb=1: 188 shell pairs
la=2 lb=0: 184 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 18 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.57
MB left = 4090.43
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.277964077060 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.249e-03
Time for diagonalization ... 0.001 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 ... 0.002 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 ... 62272
Total number of batches ... 982
Average number of points per batch ... 63
Average number of grid points per atom ... 4448
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: 16.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9084404643558912 0.00e+00 2.54e-04 1.62e-03 4.08e-03 0.700 0.0
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
2 -232.9084757091673339 -3.52e-05 7.78e-04 4.82e-03 3.12e-03 0.1
*** Restarting incremental Fock matrix formation ***
3 -232.9085626461963159 -8.69e-05 1.50e-04 5.92e-04 2.25e-04 0.0
4 -232.9085620512944672 5.95e-07 8.82e-05 5.49e-04 3.97e-04 0.0
5 -232.9085635121818143 -1.46e-06 6.48e-05 2.21e-04 1.28e-04 0.1
6 -232.9085636148703600 -1.03e-07 2.85e-05 1.45e-04 5.81e-05 0.1
7 -232.9085637226306460 -1.08e-07 2.76e-05 1.44e-04 5.31e-05 0.1
8 -232.9085637093483285 1.33e-08 1.68e-05 1.19e-04 4.18e-05 0.1
9 -232.9085637592197884 -4.99e-08 1.55e-05 9.45e-05 2.70e-05 0.0
10 -232.9085637376345801 2.16e-08 1.08e-05 6.06e-05 4.74e-05 0.0
11 -232.9085637662308557 -2.86e-08 5.48e-06 2.52e-05 4.92e-06 0.0
12 -232.9085637660489567 1.82e-10 3.07e-06 1.40e-05 5.87e-06 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.90856376824800 Eh -6337.76423 eV
Components:
Nuclear Repulsion : 192.27796407705975 Eh 5232.14940 eV
Electronic Energy : -425.18652784530775 Eh -11569.91363 eV
One Electron Energy: -692.64566226340355 Eh -18847.84668 eV
Two Electron Energy: 267.45913441809580 Eh 7277.93305 eV
Virial components:
Potential Energy : -463.00748235632000 Eh -12599.07412 eV
Kinetic Energy : 230.09891858807202 Eh 6261.30989 eV
Virial Ratio : 2.01221059706589
DFT components:
N(Alpha) : 22.000010847278 electrons
N(Beta) : 22.000010847278 electrons
N(Total) : 44.000021694556 electrons
E(X) : -33.597897407136 Eh
E(C) : -1.417304559225 Eh
E(XC) : -35.015201966361 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.8190e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4037e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.0711e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 3.1193e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.8725e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.1376e-06 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: 7.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.009768862
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.918332629979
------------------------- --------------------
************************************************************
* 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 : 0.000296575 -0.000000927 -0.000004473
2 C : 0.000214525 0.000075460 -0.000056383
3 C : 0.000110921 -0.000030418 0.000019302
4 C : -0.000111557 0.000031247 -0.000019879
5 C : -0.000213066 -0.000075595 0.000056466
6 C : -0.000296943 0.000000237 0.000004957
7 H : 0.000069355 -0.000006131 0.000003083
8 H : 0.000057416 0.000007011 -0.000005885
9 H : 0.000053344 0.000029843 -0.000021751
10 H : 0.000025226 -0.000026980 0.000018386
11 H : -0.000025670 0.000027403 -0.000018680
12 H : -0.000053164 -0.000029978 0.000021852
13 H : -0.000057666 -0.000007255 0.000006061
14 H : -0.000069296 0.000006083 -0.000003055
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 ... 0.0005840920
RMS gradient ... 0.0000901273
MAX gradient ... 0.0002969432
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.003747351 -0.001104718 0.000708630
2 C : -0.001168201 0.000409881 -0.000269542
3 C : 0.002350577 -0.000542438 0.000338306
4 C : -0.002175179 0.000471120 -0.000293329
5 C : 0.001789629 -0.000296934 0.000179077
6 C : -0.000951349 -0.000317905 0.000239219
7 H : -0.001344675 -0.000407139 0.000311741
8 H : -0.000528671 0.000819893 -0.000564762
9 H : -0.000431729 0.000233111 -0.000160683
10 H : -0.000051149 -0.000106451 0.000081659
11 H : -0.000515499 0.000239918 -0.000165173
12 H : 0.000515163 -0.000227728 0.000157463
13 H : -0.000914759 0.000472395 -0.000312591
14 H : -0.000321508 0.000356993 -0.000250016
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000839326 0.0000899318 0.0001499605
Norm of the Cartesian gradient ... 0.0062050588
RMS gradient ... 0.0009574614
MAX gradient ... 0.0037473515
-------
TIMINGS
-------
Total SCF gradient time .... 0.285 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.013 sec ( 4.7%)
RI-J Coulomb gradient .... 0.074 sec ( 25.9%)
XC gradient .... 0.156 sec ( 54.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14
Number of internal coordinates .... 51
Current Energy .... -232.918332630 Eh
Current gradient norm .... 0.006205059 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 .... 0.999787551
Lowest eigenvalues of augmented Hessian:
-0.000078893 0.015739653 0.017167755 0.030052348 0.030627443
Length of the computed step .... 0.020616315
The final length of the internal step .... 0.020616315
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0028868616
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0060074033 RMS(Int)= 1.2442461750
done
Storing new coordinates .... done
The predicted energy change is .... -0.000039463
Previously predicted energy change .... -0.000179673
Actually observed energy change .... -0.000224429
Ratio of predicted to observed change .... 1.249096847
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002244294 0.0000050000 NO
RMS gradient 0.0007344430 0.0001000000 NO
MAX gradient 0.0027076819 0.0003000000 NO
RMS step 0.0028868616 0.0020000000 NO
MAX step 0.0119757625 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0015 Max(Angles) 0.69
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) 1.3581 0.002047 -0.0015 1.3565
2. B(C 2,C 1) 1.4473 0.000185 -0.0009 1.4465
3. B(C 3,C 2) 1.3690 0.002708 -0.0015 1.3675
4. B(C 4,C 3) 1.4473 -0.000089 -0.0009 1.4464
5. B(C 5,C 4) 1.3575 0.002268 -0.0011 1.3565
6. B(H 6,C 0) 1.1027 0.000255 -0.0001 1.1026
7. B(H 7,C 0) 1.1002 0.000215 -0.0002 1.1000
8. B(H 8,C 1) 1.1059 0.000350 -0.0003 1.1056
9. B(H 9,C 2) 1.1061 0.000125 -0.0001 1.1060
10. B(H 10,C 3) 1.1063 0.000372 -0.0002 1.1061
11. B(H 11,C 4) 1.1059 0.000360 -0.0002 1.1057
12. B(H 12,C 5) 1.1007 0.000365 -0.0005 1.1001
13. B(H 13,C 5) 1.1036 0.000494 -0.0007 1.1029
14. A(H 6,C 0,H 7) 118.27 0.001749 -0.69 117.59
15. A(C 1,C 0,H 6) 120.44 -0.001206 0.43 120.87
16. A(C 1,C 0,H 7) 121.28 -0.000544 0.26 121.54
17. A(C 2,C 1,H 8) 116.24 -0.000170 -0.05 116.19
18. A(C 0,C 1,H 8) 119.32 0.000618 -0.20 119.12
19. A(C 0,C 1,C 2) 124.45 -0.000448 0.25 124.70
20. A(C 3,C 2,H 9) 118.40 -0.000391 0.14 118.54
21. A(C 1,C 2,H 9) 116.95 -0.000239 -0.05 116.90
22. A(C 1,C 2,C 3) 124.65 0.000631 -0.09 124.55
23. A(C 2,C 3,C 4) 124.28 -0.000247 0.21 124.48
24. A(C 4,C 3,H 10) 116.82 -0.000357 -0.04 116.78
25. A(C 2,C 3,H 10) 118.90 0.000604 -0.17 118.73
26. A(C 5,C 4,H 11) 119.36 0.000741 -0.21 119.15
27. A(C 3,C 4,H 11) 116.24 -0.000216 -0.07 116.17
28. A(C 3,C 4,C 5) 124.40 -0.000524 0.29 124.69
29. A(H 12,C 5,H 13) 116.73 -0.000861 0.28 117.01
30. A(C 4,C 5,H 13) 120.95 -0.000390 0.10 121.06
31. A(C 4,C 5,H 12) 122.32 0.001250 -0.38 121.93
32. D(H 8,C 1,C 0,H 7) -0.01 -0.000000 0.00 -0.01
33. D(C 2,C 1,C 0,H 7) -180.00 0.000001 -0.00 -180.00
34. D(C 2,C 1,C 0,H 6) -0.00 0.000001 -0.00 -0.00
35. D(H 8,C 1,C 0,H 6) 179.99 0.000000 -0.00 179.99
36. D(C 3,C 2,C 1,H 8) 0.00 0.000001 -0.00 0.00
37. D(H 9,C 2,C 1,C 0) -0.01 0.000001 -0.00 -0.01
38. D(C 3,C 2,C 1,C 0) 180.00 -0.000000 -0.00 179.99
39. D(H 9,C 2,C 1,H 8) -180.00 0.000001 -0.01 -180.00
40. D(H 10,C 3,C 2,H 9) -180.00 0.000001 -0.00 -180.00
41. D(H 10,C 3,C 2,C 1) -0.00 0.000001 -0.00 -0.01
42. D(C 4,C 3,C 2,H 9) 0.01 0.000001 -0.00 0.01
43. D(C 4,C 3,C 2,C 1) -179.99 0.000002 -0.00 -180.00
44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00
45. D(C 5,C 4,C 3,H 10) 0.02 0.000001 -0.00 0.02
46. D(C 5,C 4,C 3,C 2) -179.99 0.000000 -0.00 -179.99
47. D(H 11,C 4,C 3,H 10) -179.99 0.000001 -0.00 -179.99
48. D(H 13,C 5,C 4,H 11) -179.99 0.000000 -0.00 -179.99
49. D(H 13,C 5,C 4,C 3) 0.01 0.000001 -0.00 0.01
50. D(H 12,C 5,C 4,H 11) 0.01 -0.000000 0.00 0.01
51. D(H 12,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.625 %)
Internal coordinates : 0.000 s ( 0.509 %)
B/P matrices and projection : 0.000 s ( 9.562 %)
Hessian update/contruction : 0.000 s ( 3.450 %)
Making the step : 0.000 s ( 5.788 %)
Converting the step to Cartesian: 0.000 s ( 0.695 %)
Storing new data : 0.000 s ( 0.440 %)
Checking convergence : 0.000 s ( 0.509 %)
Final printing : 0.003 s (78.421 %)
Total time : 0.004 s
Time for energy+gradient : 3.647 s
Time for complete geometry iter : 4.294 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.095727 0.112757 -0.337059
C 1.816550 0.493032 -0.580463
C 0.644656 -0.192594 -0.081630
C -0.643751 0.193435 -0.328758
C -1.814491 -0.493325 0.170901
C -3.094126 -0.114235 -0.071727
H 3.314561 -0.775064 0.279008
H 3.950050 0.673883 -0.743532
H 1.630423 1.388260 -1.202042
H 0.817183 -1.089909 0.541544
H -0.819945 1.090356 -0.951617
H -1.626603 -1.388293 0.792402
H -3.952573 -0.671320 0.332065
H -3.317661 0.773016 -0.687457
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.850076 0.213081 -0.636950
1 C 6.0000 0 12.011 3.432782 0.931696 -1.096916
2 C 6.0000 0 12.011 1.218224 -0.363950 -0.154258
3 C 6.0000 0 12.011 -1.216513 0.365539 -0.621262
4 C 6.0000 0 12.011 -3.428891 -0.932248 0.322956
5 C 6.0000 0 12.011 -5.847051 -0.215872 -0.135545
6 H 1.0000 0 1.008 6.263612 -1.464659 0.527249
7 H 1.0000 0 1.008 7.464513 1.273455 -1.405073
8 H 1.0000 0 1.008 3.081052 2.623431 -2.271531
9 H 1.0000 0 1.008 1.544253 -2.059629 1.023370
10 H 1.0000 0 1.008 -1.549471 2.060473 -1.798295
11 H 1.0000 0 1.008 -3.073834 -2.623493 1.497423
12 H 1.0000 0 1.008 -7.469280 -1.268612 0.627512
13 H 1.0000 0 1.008 -6.269471 1.460788 -1.299106
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.356520783243 0.00000000 0.00000000
C 2 1 0 1.446462171634 124.69642959 0.00000000
C 3 2 1 1.367510305234 124.55441732 179.99445455
C 4 3 2 1.446350242105 124.48267778 180.00215169
C 5 4 3 1.356482365923 124.68751178 180.00806878
H 1 2 3 1.102566782356 120.87391913 0.00000000
H 1 2 3 1.099977489905 121.53914366 179.99858038
H 2 1 3 1.105638419500 119.11752028 179.99254654
H 3 2 1 1.106021854631 116.90344714 0.00000000
H 4 3 2 1.106103325743 118.73382718 0.00000000
H 5 4 3 1.105682860797 116.16566349 0.00000000
H 6 5 4 1.100146815682 121.93334613 180.00256602
H 6 5 4 1.102862025621 121.05724600 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.563452775301 0.00000000 0.00000000
C 2 1 0 2.733417367466 124.69642959 0.00000000
C 3 2 1 2.584219962208 124.55441732 179.99445455
C 4 3 2 2.733205851309 124.48267778 180.00215169
C 5 4 3 2.563380177089 124.68751178 180.00806878
H 1 2 3 2.083549263012 120.87391913 0.00000000
H 1 2 3 2.078656209399 121.53914366 179.99858038
H 2 1 3 2.089353815997 119.11752028 179.99254654
H 3 2 1 2.090078403385 116.90344714 0.00000000
H 4 3 2 2.090232361474 118.73382718 0.00000000
H 5 4 3 2.089437797877 116.16566349 0.00000000
H 6 5 4 2.078976188745 121.93334613 180.00256602
H 6 5 4 2.084107191925 121.05724600 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1680
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4517
la=0 lb=0: 554 shell pairs
la=1 lb=0: 628 shell pairs
la=1 lb=1: 188 shell pairs
la=2 lb=0: 184 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 18 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.57
MB left = 4090.43
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.355426756739 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.241e-03
Time for diagonalization ... 0.002 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 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 ... 62274
Total number of batches ... 982
Average number of points per batch ... 63
Average number of grid points per atom ... 4448
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: 16.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9085895795961676 0.00e+00 3.75e-04 2.56e-03 1.10e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -232.9086132721017464 -2.37e-05 1.43e-04 6.58e-04 1.26e-04 0.1
3 -232.9086139590587834 -6.87e-07 8.62e-05 4.85e-04 1.58e-04 0.0
4 -232.9086141133383023 -1.54e-07 6.86e-05 4.56e-04 1.38e-04 0.1
5 -232.9086144651263055 -3.52e-07 4.32e-05 2.99e-04 8.25e-05 0.1
6 -232.9086144664318851 -1.31e-09 3.53e-05 1.95e-04 9.57e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.90861455971131 Eh -6337.76561 eV
Components:
Nuclear Repulsion : 192.35542675673892 Eh 5234.25727 eV
Electronic Energy : -425.26404131645023 Eh -11572.02287 eV
One Electron Energy: -692.79284172292057 Eh -18851.85163 eV
Two Electron Energy: 267.52880040647034 Eh 7279.82876 eV
Virial components:
Potential Energy : -463.02167451576997 Eh -12599.46031 eV
Kinetic Energy : 230.11305995605863 Eh 6261.69470 eV
Virial Ratio : 2.01214861339981
DFT components:
N(Alpha) : 22.000011853797 electrons
N(Beta) : 22.000011853797 electrons
N(Total) : 44.000023707593 electrons
E(X) : -33.601375086988 Eh
E(C) : -1.417503641742 Eh
E(XC) : -35.018878728730 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3056e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.9470e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.5260e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7599e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.5697e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.1519e-04 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 7.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.009769187
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.918383747183
------------------------- --------------------
************************************************************
* 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 : 0.000297043 -0.000000364 -0.000004873
2 C : 0.000214113 0.000075175 -0.000056181
3 C : 0.000110552 -0.000030829 0.000019598
4 C : -0.000110721 0.000030911 -0.000019655
5 C : -0.000213655 -0.000075197 0.000056194
6 C : -0.000297132 0.000000317 0.000004904
7 H : 0.000069325 -0.000006161 0.000003106
8 H : 0.000057463 0.000007126 -0.000005967
9 H : 0.000053380 0.000029638 -0.000021612
10 H : 0.000025224 -0.000027223 0.000018557
11 H : -0.000025409 0.000027267 -0.000018587
12 H : -0.000053305 -0.000029678 0.000021642
13 H : -0.000057557 -0.000007172 0.000006001
14 H : -0.000069320 0.000006190 -0.000003128
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 ... 0.0005841042
RMS gradient ... 0.0000901292
MAX gradient ... 0.0002971325
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001547136 -0.000200043 0.000114119
2 C : -0.000623541 -0.000496960 0.000354891
3 C : 0.001305204 0.000413359 -0.000309395
4 C : -0.001144546 -0.000554860 0.000405131
5 C : 0.000935334 0.000671581 -0.000482561
6 C : -0.000671782 -0.000295358 0.000217539
7 H : -0.000530521 -0.000101001 0.000085123
8 H : -0.000240049 0.000215104 -0.000148134
9 H : -0.000272981 0.000049758 -0.000036406
10 H : 0.000096038 -0.000042677 0.000034361
11 H : -0.000375709 0.000048508 -0.000034102
12 H : 0.000358321 -0.000053042 0.000038162
13 H : -0.000296489 0.000285891 -0.000192276
14 H : -0.000086416 0.000059739 -0.000046451
Difference to translation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000887024 0.0000856890 0.0001434366
Norm of the Cartesian gradient ... 0.0031808071
RMS gradient ... 0.0004908092
MAX gradient ... 0.0015471363
-------
TIMINGS
-------
Total SCF gradient time .... 0.353 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.010 sec ( 2.7%)
RI-J Coulomb gradient .... 0.070 sec ( 19.9%)
XC gradient .... 0.230 sec ( 65.3%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14
Number of internal coordinates .... 51
Current Energy .... -232.918383747 Eh
Current gradient norm .... 0.003180807 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 .... 0.999949657
Lowest eigenvalues of augmented Hessian:
-0.000020137 0.015739645 0.017167713 0.030052323 0.030627438
Length of the computed step .... 0.010034606
The final length of the internal step .... 0.010034606
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0014051259
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0024742862 RMS(Int)= 0.0014050539
done
Storing new coordinates .... done
The predicted energy change is .... -0.000010070
Previously predicted energy change .... -0.000039463
Actually observed energy change .... -0.000051117
Ratio of predicted to observed change .... 1.295305108
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000511172 0.0000050000 NO
RMS gradient 0.0003542562 0.0001000000 NO
MAX gradient 0.0012753402 0.0003000000 NO
RMS step 0.0014051259 0.0020000000 YES
MAX step 0.0054164075 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0013 Max(Angles) 0.31
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) 1.3565 0.000769 -0.0009 1.3556
2. B(C 2,C 1) 1.4465 -0.000483 0.0005 1.4469
3. B(C 3,C 2) 1.3675 0.001275 -0.0013 1.3663
4. B(C 4,C 3) 1.4464 -0.000677 0.0007 1.4470
5. B(C 5,C 4) 1.3565 0.001016 -0.0009 1.3555
6. B(H 6,C 0) 1.1026 0.000026 -0.0000 1.1025
7. B(H 7,C 0) 1.1000 -0.000024 0.0000 1.1000
8. B(H 8,C 1) 1.1056 0.000105 -0.0002 1.1054
9. B(H 9,C 2) 1.1060 0.000069 -0.0001 1.1059
10. B(H 10,C 3) 1.1061 0.000119 -0.0002 1.1059
11. B(H 11,C 4) 1.1057 0.000124 -0.0002 1.1055
12. B(H 12,C 5) 1.1001 0.000014 -0.0001 1.1000
13. B(H 13,C 5) 1.1029 0.000094 -0.0003 1.1026
14. A(H 6,C 0,H 7) 117.59 0.000623 -0.31 117.28
15. A(C 1,C 0,H 6) 120.87 -0.000517 0.22 121.09
16. A(C 1,C 0,H 7) 121.54 -0.000106 0.09 121.63
17. A(C 2,C 1,H 8) 116.19 -0.000354 0.05 116.24
18. A(C 0,C 1,H 8) 119.12 0.000183 -0.09 119.03
19. A(C 0,C 1,C 2) 124.70 0.000171 0.03 124.73
20. A(C 3,C 2,H 9) 118.54 -0.000131 0.05 118.60
21. A(C 1,C 2,H 9) 116.90 -0.000309 0.04 116.94
22. A(C 1,C 2,C 3) 124.55 0.000440 -0.10 124.46
23. A(C 2,C 3,C 4) 124.48 0.000284 0.00 124.49
24. A(C 4,C 3,H 10) 116.78 -0.000518 0.09 116.87
25. A(C 2,C 3,H 10) 118.73 0.000235 -0.09 118.64
26. A(C 5,C 4,H 11) 119.15 0.000259 -0.11 119.04
27. A(C 3,C 4,H 11) 116.17 -0.000453 0.07 116.23
28. A(C 3,C 4,C 5) 124.69 0.000195 0.04 124.73
29. A(H 12,C 5,H 13) 117.01 -0.000364 0.15 117.16
30. A(C 4,C 5,H 13) 121.06 -0.000223 0.06 121.12
31. A(C 4,C 5,H 12) 121.93 0.000587 -0.21 121.72
32. D(H 8,C 1,C 0,H 7) -0.01 -0.000000 0.00 -0.01
33. D(C 2,C 1,C 0,H 7) 180.00 0.000000 -0.00 180.00
34. D(C 2,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00
35. D(H 8,C 1,C 0,H 6) 179.99 0.000000 -0.00 179.99
36. D(C 3,C 2,C 1,H 8) 0.00 0.000000 -0.00 -0.00
37. D(H 9,C 2,C 1,C 0) -0.01 0.000000 -0.00 -0.01
38. D(C 3,C 2,C 1,C 0) 179.99 0.000000 -0.00 179.99
39. D(H 9,C 2,C 1,H 8) 180.00 0.000001 -0.00 179.99
40. D(H 10,C 3,C 2,H 9) -180.00 0.000000 -0.00 -180.00
41. D(H 10,C 3,C 2,C 1) -0.01 0.000001 -0.00 -0.01
42. D(C 4,C 3,C 2,H 9) 0.01 0.000001 -0.00 0.01
43. D(C 4,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00
44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00
45. D(C 5,C 4,C 3,H 10) 0.02 0.000000 -0.00 0.01
46. D(C 5,C 4,C 3,C 2) -179.99 0.000000 -0.00 -179.99
47. D(H 11,C 4,C 3,H 10) -179.99 0.000000 -0.00 -179.99
48. D(H 13,C 5,C 4,H 11) -179.99 0.000000 -0.00 -179.99
49. D(H 13,C 5,C 4,C 3) 0.01 0.000000 -0.00 0.00
50. D(H 12,C 5,C 4,H 11) 0.01 0.000000 0.00 0.01
51. D(H 12,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 0.512 %)
Internal coordinates : 0.000 s ( 0.512 %)
B/P matrices and projection : 0.000 s (14.505 %)
Hessian update/contruction : 0.000 s ( 4.611 %)
Making the step : 0.002 s (70.221 %)
Converting the step to Cartesian: 0.000 s ( 1.249 %)
Storing new data : 0.000 s ( 0.865 %)
Checking convergence : 0.000 s ( 0.993 %)
Final printing : 0.000 s ( 6.500 %)
Total time : 0.003 s
Time for energy+gradient : 3.415 s
Time for complete geometry iter : 3.974 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 6 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.094285 0.113562 -0.337587
C 1.815500 0.492458 -0.580057
C 0.643644 -0.193837 -0.080735
C -0.643027 0.193103 -0.328524
C -1.815382 -0.492773 0.170516
C -3.093869 -0.113313 -0.072369
H 3.318341 -0.773371 0.277838
H 3.949042 0.674287 -0.743823
H 1.629912 1.387566 -1.201626
H 0.815887 -1.091084 0.542394
H -0.816145 1.090246 -0.951574
H -1.630175 -1.387944 0.792154
H -3.950101 -0.672561 0.332867
H -3.317912 0.773662 -0.687841
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.847352 0.214601 -0.637946
1 C 6.0000 0 12.011 3.430798 0.930611 -1.096148
2 C 6.0000 0 12.011 1.216311 -0.366300 -0.152567
3 C 6.0000 0 12.011 -1.215145 0.364911 -0.620820
4 C 6.0000 0 12.011 -3.430575 -0.931206 0.322229
5 C 6.0000 0 12.011 -5.846564 -0.214131 -0.136758
6 H 1.0000 0 1.008 6.270756 -1.461458 0.525037
7 H 1.0000 0 1.008 7.462608 1.274217 -1.405622
8 H 1.0000 0 1.008 3.080087 2.622119 -2.270743
9 H 1.0000 0 1.008 1.541804 -2.061850 1.024976
10 H 1.0000 0 1.008 -1.542291 2.060267 -1.798214
11 H 1.0000 0 1.008 -3.080584 -2.622834 1.496955
12 H 1.0000 0 1.008 -7.464610 -1.270957 0.629027
13 H 1.0000 0 1.008 -6.269946 1.462009 -1.299831
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.355597894871 0.00000000 0.00000000
C 2 1 0 1.446917309075 124.72984283 0.00000000
C 3 2 1 1.366251962138 124.45813435 179.99325783
C 4 3 2 1.447025456667 124.48595329 180.00011242
C 5 4 3 1.355548190988 124.72557744 180.00745059
H 1 2 3 1.102541326918 121.09037599 0.00000000
H 1 2 3 1.100022441653 121.63302407 179.99770904
H 2 1 3 1.105444535539 119.02999719 179.99383192
H 3 2 1 1.105897452929 116.94475555 0.00000000
H 4 3 2 1.105906118232 118.64296175 0.00000000
H 5 4 3 1.105471542696 116.23262329 0.00000000
H 6 5 4 1.100049493860 121.72151951 180.00238509
H 6 5 4 1.102599495870 121.12116626 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.561708769026 0.00000000 0.00000000
C 2 1 0 2.734277452583 124.72984283 0.00000000
C 3 2 1 2.581842038374 124.45813435 179.99325783
C 4 3 2 2.734481821913 124.48595329 180.00011242
C 5 4 3 2.561614842300 124.72557744 180.00745059
H 1 2 3 2.083501159205 121.09037599 0.00000000
H 1 2 3 2.078741155892 121.63302407 179.99770904
H 2 1 3 2.088987428409 119.02999719 179.99383192
H 3 2 1 2.089843318238 116.94475555 0.00000000
H 4 3 2 2.089859693286 118.64296175 0.00000000
H 5 4 3 2.089038464539 116.23262329 0.00000000
H 6 5 4 2.078792277155 121.72151951 180.00238509
H 6 5 4 2.083611082594 121.12116626 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1680
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4517
la=0 lb=0: 554 shell pairs
la=1 lb=0: 628 shell pairs
la=1 lb=1: 188 shell pairs
la=2 lb=0: 184 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 18 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.57
MB left = 4090.43
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.397599357611 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.238e-03
Time for diagonalization ... 0.001 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 ... 0.002 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 ... 62274
Total number of batches ... 980
Average number of points per batch ... 63
Average number of grid points per atom ... 4448
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 16.6 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: 8.0 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 -232.9086204401525606 0.00e+00 1.80e-04 9.48e-04 8.76e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -232.9086250226135348 -4.58e-06 8.65e-05 5.35e-04 8.60e-05 0.1
3 -232.9086248090644631 2.14e-07 5.90e-05 4.52e-04 2.50e-04 0.1
4 -232.9086252644397064 -4.55e-07 5.65e-05 3.04e-04 1.37e-04 0.1
5 -232.9086252447538072 1.97e-08 2.91e-05 2.08e-04 1.05e-04 0.1
6 -232.9086254572421240 -2.12e-07 2.42e-05 1.08e-04 4.82e-05 0.1
7 -232.9086253937982747 6.34e-08 1.76e-05 8.53e-05 8.33e-05 0.1
8 -232.9086254768732260 -8.31e-08 4.42e-06 2.35e-05 6.72e-06 0.1
9 -232.9086254774427402 -5.70e-10 2.51e-06 1.54e-05 9.89e-06 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.90862547815186 Eh -6337.76591 eV
Components:
Nuclear Repulsion : 192.39759935761060 Eh 5235.40484 eV
Electronic Energy : -425.30622483576246 Eh -11573.17075 eV
One Electron Energy: -692.87923796856569 Eh -18854.20259 eV
Two Electron Energy: 267.57301313280323 Eh 7281.03185 eV
Virial components:
Potential Energy : -463.03043328670924 Eh -12599.69865 eV
Kinetic Energy : 230.12180780855741 Eh 6261.93274 eV
Virial Ratio : 2.01211018501955
DFT components:
N(Alpha) : 22.000012366433 electrons
N(Beta) : 22.000012366433 electrons
N(Total) : 44.000024732865 electrons
E(X) : -33.603262070428 Eh
E(C) : -1.417604457593 Eh
E(XC) : -35.020866528021 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 5.6951e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.5372e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.5106e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 5.8679e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.8891e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2395e-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: 7.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.009770506
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.918395983772
------------------------- --------------------
************************************************************
* 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 : 0.000297367 -0.000000171 -0.000005012
2 C : 0.000213887 0.000075159 -0.000056168
3 C : 0.000110480 -0.000030987 0.000019710
4 C : -0.000110444 0.000030870 -0.000019629
5 C : -0.000213871 -0.000075154 0.000056166
6 C : -0.000297359 0.000000301 0.000004920
7 H : 0.000069341 -0.000006195 0.000003130
8 H : 0.000057490 0.000007165 -0.000005995
9 H : 0.000053394 0.000029586 -0.000021577
10 H : 0.000025179 -0.000027348 0.000018645
11 H : -0.000025225 0.000027285 -0.000018601
12 H : -0.000053385 -0.000029595 0.000021584
13 H : -0.000057506 -0.000007144 0.000005980
14 H : -0.000069348 0.000006228 -0.000003154
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 ... 0.0005843148
RMS gradient ... 0.0000901617
MAX gradient ... 0.0002973668
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000247289 0.000131589 -0.000095549
2 C : -0.000063540 -0.000431785 0.000300494
3 C : 0.000185135 0.000458622 -0.000321585
4 C : 0.000027464 -0.000490506 0.000340354
5 C : -0.000036532 0.000506088 -0.000350556
6 C : -0.000051249 -0.000254118 0.000177583
7 H : -0.000141140 0.000005856 0.000004318
8 H : -0.000072295 0.000002151 -0.000002516
9 H : -0.000092533 -0.000027174 0.000013455
10 H : 0.000032175 -0.000003831 0.000008547
11 H : -0.000138260 -0.000010630 0.000003098
12 H : 0.000123413 0.000024019 -0.000011687
13 H : -0.000041277 0.000106782 -0.000071502
14 H : 0.000021349 -0.000017064 0.000005545
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: -0.0000902712 0.0000871258 0.0001455107
Norm of the Cartesian gradient ... 0.0012816661
RMS gradient ... 0.0001977654
MAX gradient ... 0.0005060877
-------
TIMINGS
-------
Total SCF gradient time .... 0.327 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.014 sec ( 4.3%)
RI-J Coulomb gradient .... 0.096 sec ( 29.4%)
XC gradient .... 0.183 sec ( 56.1%)
Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14
Number of internal coordinates .... 51
Current Energy .... -232.918395984 Eh
Current gradient norm .... 0.001281666 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 .... 0.999994700
Lowest eigenvalues of augmented Hessian:
-0.000002469 0.015739646 0.017167697 0.030052330 0.030627436
Length of the computed step .... 0.003255877
The final length of the internal step .... 0.003255877
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0004559139
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0006053073 RMS(Int)= 0.8798212155
done
Storing new coordinates .... done
The predicted energy change is .... -0.000001234
Previously predicted energy change .... -0.000010070
Actually observed energy change .... -0.000012237
Ratio of predicted to observed change .... 1.215212865
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000122366 0.0000050000 NO
RMS gradient 0.0001147298 0.0001000000 NO
MAX gradient 0.0003318957 0.0003000000 NO
RMS step 0.0004559139 0.0020000000 YES
MAX step 0.0010771635 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0005 Max(Angles) 0.06
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
The step convergence is overachieved with
reasonable convergence on the gradient
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) 1.3556 -0.000021 -0.0001 1.3555
2. B(C 2,C 1) 1.4469 -0.000332 0.0005 1.4474
3. B(C 3,C 2) 1.3663 0.000040 -0.0002 1.3660
4. B(C 4,C 3) 1.4470 -0.000278 0.0004 1.4475
5. B(C 5,C 4) 1.3555 0.000004 -0.0002 1.3554
6. B(H 6,C 0) 1.1025 -0.000028 0.0000 1.1026
7. B(H 7,C 0) 1.1000 -0.000056 0.0001 1.1001
8. B(H 8,C 1) 1.1054 -0.000016 -0.0000 1.1054
9. B(H 9,C 2) 1.1059 0.000013 -0.0000 1.1058
10. B(H 10,C 3) 1.1059 0.000012 -0.0001 1.1058
11. B(H 11,C 4) 1.1055 -0.000007 -0.0000 1.1054
12. B(H 12,C 5) 1.1000 -0.000050 0.0000 1.1001
13. B(H 13,C 5) 1.1026 -0.000018 -0.0000 1.1026
14. A(H 6,C 0,H 7) 117.28 0.000128 -0.06 117.22
15. A(C 1,C 0,H 6) 121.09 -0.000162 0.06 121.15
16. A(C 1,C 0,H 7) 121.63 0.000035 0.01 121.64
17. A(C 2,C 1,H 8) 116.24 -0.000204 0.05 116.29
18. A(C 0,C 1,H 8) 119.03 -0.000006 -0.01 119.02
19. A(C 0,C 1,C 2) 124.73 0.000210 -0.03 124.70
20. A(C 3,C 2,H 9) 118.60 -0.000053 0.01 118.61
21. A(C 1,C 2,H 9) 116.94 -0.000114 0.03 116.97
22. A(C 1,C 2,C 3) 124.46 0.000166 -0.04 124.42
23. A(C 2,C 3,C 4) 124.49 0.000249 -0.04 124.44
24. A(C 4,C 3,H 10) 116.87 -0.000268 0.06 116.93
25. A(C 2,C 3,H 10) 118.64 0.000018 -0.02 118.63
26. A(C 5,C 4,H 11) 119.04 0.000017 -0.02 119.02
27. A(C 3,C 4,H 11) 116.23 -0.000244 0.05 116.29
28. A(C 3,C 4,C 5) 124.73 0.000227 -0.04 124.69
29. A(H 12,C 5,H 13) 117.16 -0.000076 0.03 117.19
30. A(C 4,C 5,H 13) 121.12 -0.000116 0.03 121.15
31. A(C 4,C 5,H 12) 121.72 0.000192 -0.06 121.66
32. D(H 8,C 1,C 0,H 7) -0.01 -0.000000 0.00 -0.01
33. D(C 2,C 1,C 0,H 7) 180.00 -0.000000 0.00 180.00
34. D(C 2,C 1,C 0,H 6) -0.00 -0.000000 -0.00 -0.00
35. D(H 8,C 1,C 0,H 6) 179.99 -0.000000 0.00 179.99
36. D(C 3,C 2,C 1,H 8) -0.00 0.000000 -0.00 -0.00
37. D(H 9,C 2,C 1,C 0) -0.01 0.000000 -0.00 -0.01
38. D(C 3,C 2,C 1,C 0) 179.99 0.000000 -0.00 179.99
39. D(H 9,C 2,C 1,H 8) 179.99 0.000000 -0.00 179.99
40. D(H 10,C 3,C 2,H 9) -180.00 0.000000 -0.00 -180.00
41. D(H 10,C 3,C 2,C 1) -0.01 0.000000 -0.00 -0.01
42. D(C 4,C 3,C 2,H 9) 0.01 0.000000 -0.00 0.01
43. D(C 4,C 3,C 2,C 1) -180.00 0.000000 -0.00 -180.00
44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00
45. D(C 5,C 4,C 3,H 10) 0.01 -0.000000 -0.00 0.01
46. D(C 5,C 4,C 3,C 2) -179.99 -0.000000 0.00 -179.99
47. D(H 11,C 4,C 3,H 10) -179.99 0.000000 -0.00 -179.99
48. D(H 13,C 5,C 4,H 11) -179.99 0.000000 -0.00 -179.99
49. D(H 13,C 5,C 4,C 3) 0.00 0.000000 -0.00 0.00
50. D(H 12,C 5,C 4,H 11) 0.01 0.000000 -0.00 0.01
51. D(H 12,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 1.618 %)
Internal coordinates : 0.000 s ( 1.618 %)
B/P matrices and projection : 0.000 s (37.572 %)
Hessian update/contruction : 0.000 s (13.526 %)
Making the step : 0.000 s (24.393 %)
Converting the step to Cartesian: 0.000 s ( 2.543 %)
Storing new data : 0.000 s ( 1.965 %)
Checking convergence : 0.000 s ( 2.659 %)
Final printing : 0.000 s (13.988 %)
Total time : 0.001 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 6 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.093801 0.113562 -0.337575
C 1.815285 0.492786 -0.580287
C 0.643270 -0.193961 -0.080644
C -0.642987 0.193396 -0.328726
C -1.815412 -0.493000 0.170674
C -3.093613 -0.113251 -0.072414
H 3.318540 -0.773270 0.277779
H 3.948921 0.674013 -0.743630
H 1.630294 1.387947 -1.201918
H 0.815268 -1.091196 0.542484
H -0.815273 1.090581 -0.951816
H -1.630900 -1.388234 0.792357
H -3.949371 -0.673050 0.333189
H -3.317822 0.773677 -0.687838
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.846436 0.214601 -0.637924
1 C 6.0000 0 12.011 3.430391 0.931230 -1.096584
2 C 6.0000 0 12.011 1.215604 -0.366532 -0.152396
3 C 6.0000 0 12.011 -1.215069 0.365465 -0.621202
4 C 6.0000 0 12.011 -3.430632 -0.931635 0.322527
5 C 6.0000 0 12.011 -5.846082 -0.214014 -0.136843
6 H 1.0000 0 1.008 6.271132 -1.461269 0.524927
7 H 1.0000 0 1.008 7.462379 1.273700 -1.405257
8 H 1.0000 0 1.008 3.080809 2.622840 -2.271295
9 H 1.0000 0 1.008 1.540634 -2.062061 1.025146
10 H 1.0000 0 1.008 -1.540642 2.060900 -1.798671
11 H 1.0000 0 1.008 -3.081954 -2.623382 1.497337
12 H 1.0000 0 1.008 -7.463229 -1.271881 0.629637
13 H 1.0000 0 1.008 -6.269776 1.462038 -1.299826
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.355479032894 0.00000000 0.00000000
C 2 1 0 1.447371001909 124.69577475 0.00000000
C 3 2 1 1.366032444158 124.41812710 179.99271235
C 4 3 2 1.447453173204 124.44134916 179.99977352
C 5 4 3 1.355396252714 124.68883433 180.00745967
H 1 2 3 1.102560812426 121.14643727 0.00000000
H 1 2 3 1.100098417366 121.63820165 179.99772100
H 2 1 3 1.105422811696 119.01878820 179.99395629
H 3 2 1 1.105849490068 116.97125237 0.00000000
H 4 3 2 1.105832678041 118.62584897 0.00000000
H 5 4 3 1.105431078795 116.28742389 0.00000000
H 6 5 4 1.100095505394 121.66104235 180.00213309
H 6 5 4 1.102569087285 121.14836794 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.561484152442 0.00000000 0.00000000
C 2 1 0 2.735134807788 124.69577475 0.00000000
C 3 2 1 2.581427209509 124.41812710 179.99271235
C 4 3 2 2.735290089030 124.44134916 179.99977352
C 5 4 3 2.561327720573 124.68883433 180.00745967
H 1 2 3 2.083537981479 121.14643727 0.00000000
H 1 2 3 2.078884729182 121.63820165 179.99772100
H 2 1 3 2.088946376295 119.01878820 179.99395629
H 3 2 1 2.089752681565 116.97125237 0.00000000
H 4 3 2 2.089720911437 118.62584897 0.00000000
H 5 4 3 2.088961998847 116.28742389 0.00000000
H 6 5 4 2.078879226352 121.66104235 180.00213309
H 6 5 4 2.083553618696 121.14836794 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 6H basis set group => 2
Atom 7H basis set group => 2
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
---------------------------------
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 6H basis set group => 2
Atom 7H basis set group => 2
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
************************************************************
* 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 ... 14
Number of basis functions ... 124
Number of shells ... 60
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 ... 382
# of shells in Aux-J ... 130
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 = 60
=> 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 ... 1830
Shell pairs after pre-screening ... 1680
Total number of primitive shell pairs ... 6430
Primitive shell pairs kept ... 4517
la=0 lb=0: 554 shell pairs
la=1 lb=0: 628 shell pairs
la=1 lb=1: 188 shell pairs
la=2 lb=0: 184 shell pairs
la=2 lb=1: 108 shell pairs
la=2 lb=2: 18 shell pairs
Checking whether 4 symmetric matrices of dimension 124 fit in memory
:Max Core in MB = 4096.00
MB in use = 5.57
MB left = 4090.43
MB needed = 0.24
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.398614511168 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.239e-03
Time for diagonalization ... 0.001 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 ... 0.002 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 ... 62274
Total number of batches ... 981
Average number of points per batch ... 63
Average number of grid points per atom ... 4448
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: 16.6 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 .... 382
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 44
Basis Dimension Dim .... 124
Nuclear Repulsion ENuc .... 192.3986145112 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: 8.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -232.9086262635144919 0.00e+00 6.21e-05 2.43e-04 3.11e-05 0.1
*** Restarting incremental Fock matrix formation ***
2 -232.9086266158251703 -3.52e-07 2.49e-05 9.10e-05 3.23e-05 0.1
3 -232.9086266367854989 -2.10e-08 1.64e-05 9.76e-05 2.95e-05 0.1
4 -232.9086266290851484 7.70e-09 1.45e-05 5.24e-05 4.27e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 4 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -232.90862664789043 Eh -6337.76594 eV
Components:
Nuclear Repulsion : 192.39861451116789 Eh 5235.43247 eV
Electronic Energy : -425.30724115905832 Eh -11573.19840 eV
One Electron Energy: -692.88220176464415 Eh -18854.28324 eV
Two Electron Energy: 267.57496060558583 Eh 7281.08484 eV
Virial components:
Potential Energy : -463.03037978966142 Eh -12599.69719 eV
Kinetic Energy : 230.12175314177102 Eh 6261.93125 eV
Virial Ratio : 2.01211043053545
DFT components:
N(Alpha) : 22.000012466128 electrons
N(Beta) : 22.000012466128 electrons
N(Total) : 44.000024932256 electrons
E(X) : -33.603231868041 Eh
E(C) : -1.417599543746 Eh
E(XC) : -35.020831411787 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.7004e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.2425e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4468e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0786e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.2734e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1260e-04 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.907583 -269.5990
1 2.0000 -9.907556 -269.5983
2 2.0000 -9.906872 -269.5797
3 2.0000 -9.906567 -269.5714
4 2.0000 -9.900937 -269.4182
5 2.0000 -9.900897 -269.4171
6 2.0000 -0.736136 -20.0313
7 2.0000 -0.697590 -18.9824
8 2.0000 -0.641628 -17.4596
9 2.0000 -0.554204 -15.0807
10 2.0000 -0.495759 -13.4903
11 2.0000 -0.489467 -13.3191
12 2.0000 -0.432432 -11.7671
13 2.0000 -0.408811 -11.1243
14 2.0000 -0.378935 -10.3113
15 2.0000 -0.356897 -9.7117
16 2.0000 -0.334138 -9.0924
17 2.0000 -0.315923 -8.5967
18 2.0000 -0.307717 -8.3734
19 2.0000 -0.303115 -8.2482
20 2.0000 -0.261461 -7.1147
21 2.0000 -0.192782 -5.2459
22 0.0000 -0.083964 -2.2848
23 0.0000 -0.001046 -0.0285
24 0.0000 0.041571 1.1312
25 0.0000 0.046874 1.2755
26 0.0000 0.064236 1.7479
27 0.0000 0.068634 1.8676
28 0.0000 0.081835 2.2268
29 0.0000 0.100770 2.7421
30 0.0000 0.124887 3.3984
31 0.0000 0.129559 3.5255
32 0.0000 0.146592 3.9890
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.049633
1 C : -0.013606
2 C : -0.004440
3 C : -0.004567
4 C : -0.013552
5 C : -0.049617
6 H : 0.029181
7 H : 0.036562
8 H : 0.004687
9 H : -0.002692
10 H : -0.002717
11 H : 0.004668
12 H : 0.036558
13 H : 0.029170
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.138372 s : 3.138372
pz : 0.974971 p : 2.888992
px : 0.967101
py : 0.946919
dz2 : 0.001459 d : 0.022269
dxz : 0.005492
dyz : 0.002201
dx2y2 : 0.006114
dxy : 0.007003
1 C s : 3.152543 s : 3.152543
pz : 0.954584 p : 2.828245
px : 0.938824
py : 0.934837
dz2 : 0.002750 d : 0.032818
dxz : 0.008437
dyz : 0.003433
dx2y2 : 0.008981
dxy : 0.009218
2 C s : 3.174666 s : 3.174666
pz : 0.955239 p : 2.798179
px : 0.916234
py : 0.926706
dz2 : 0.002691 d : 0.031596
dxz : 0.007949
dyz : 0.003482
dx2y2 : 0.008777
dxy : 0.008697
3 C s : 3.174779 s : 3.174779
pz : 0.955246 p : 2.798193
px : 0.916179
py : 0.926767
dz2 : 0.002690 d : 0.031595
dxz : 0.007950
dyz : 0.003480
dx2y2 : 0.008777
dxy : 0.008698
4 C s : 3.152528 s : 3.152528
pz : 0.954581 p : 2.828206
px : 0.938799
py : 0.934825
dz2 : 0.002750 d : 0.032818
dxz : 0.008435
dyz : 0.003435
dx2y2 : 0.008983
dxy : 0.009215
5 C s : 3.138374 s : 3.138374
pz : 0.974964 p : 2.888970
px : 0.967033
py : 0.946973
dz2 : 0.001460 d : 0.022272
dxz : 0.005490
dyz : 0.002203
dx2y2 : 0.006119
dxy : 0.007000
6 H s : 0.947670 s : 0.947670
pz : 0.007767 p : 0.023150
px : 0.004677
py : 0.010706
7 H s : 0.940255 s : 0.940255
pz : 0.006182 p : 0.023184
px : 0.009944
py : 0.007058
8 H s : 0.973064 s : 0.973064
pz : 0.007555 p : 0.022249
px : 0.003930
py : 0.010764
9 H s : 0.980302 s : 0.980302
pz : 0.007637 p : 0.022390
px : 0.003935
py : 0.010818
10 H s : 0.980327 s : 0.980327
pz : 0.007637 p : 0.022390
px : 0.003937
py : 0.010817
11 H s : 0.973083 s : 0.973083
pz : 0.007556 p : 0.022249
px : 0.003929
py : 0.010765
12 H s : 0.940259 s : 0.940259
pz : 0.006179 p : 0.023183
px : 0.009952
py : 0.007053
13 H s : 0.947680 s : 0.947680
pz : 0.007767 p : 0.023150
px : 0.004675
py : 0.010707
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.054380
1 C : -0.037035
2 C : -0.030866
3 C : -0.030811
4 C : -0.037054
5 C : -0.054314
6 H : 0.027295
7 H : 0.030304
8 H : 0.033348
9 H : 0.031302
10 H : 0.031286
11 H : 0.033339
12 H : 0.030299
13 H : 0.027287
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.901221 s : 2.901221
pz : 1.002307 p : 3.090841
px : 1.062558
py : 1.025976
dz2 : 0.004264 d : 0.062318
dxz : 0.013666
dyz : 0.006239
dx2y2 : 0.018556
dxy : 0.019593
1 C s : 2.878540 s : 2.878540
pz : 0.984228 p : 3.069669
px : 1.068610
py : 1.016830
dz2 : 0.007059 d : 0.088826
dxz : 0.020919
dyz : 0.008883
dx2y2 : 0.026191
dxy : 0.025774
2 C s : 2.879045 s : 2.879045
pz : 0.991184 p : 3.065927
px : 1.054777
py : 1.019966
dz2 : 0.006920 d : 0.085895
dxz : 0.019509
dyz : 0.009100
dx2y2 : 0.025914
dxy : 0.024451
3 C s : 2.879062 s : 2.879062
pz : 0.991155 p : 3.065859
px : 1.054751
py : 1.019953
dz2 : 0.006919 d : 0.085891
dxz : 0.019511
dyz : 0.009096
dx2y2 : 0.025914
dxy : 0.024451
4 C s : 2.878545 s : 2.878545
pz : 0.984239 p : 3.069686
px : 1.068604
py : 1.016843
dz2 : 0.007058 d : 0.088823
dxz : 0.020915
dyz : 0.008886
dx2y2 : 0.026195
dxy : 0.025770
5 C s : 2.901195 s : 2.901195
pz : 1.002271 p : 3.090789
px : 1.062544
py : 1.025974
dz2 : 0.004268 d : 0.062330
dxz : 0.013662
dyz : 0.006244
dx2y2 : 0.018569
dxy : 0.019586
6 H s : 0.905216 s : 0.905216
pz : 0.023403 p : 0.067490
px : 0.011558
py : 0.032529
7 H s : 0.901967 s : 0.901967
pz : 0.018315 p : 0.067729
px : 0.028535
py : 0.020879
8 H s : 0.902210 s : 0.902210
pz : 0.021835 p : 0.064442
px : 0.010999
py : 0.031609
9 H s : 0.903211 s : 0.903211
pz : 0.022471 p : 0.065487
px : 0.010846
py : 0.032170
10 H s : 0.903226 s : 0.903226
pz : 0.022470 p : 0.065488
px : 0.010848
py : 0.032170
11 H s : 0.902219 s : 0.902219
pz : 0.021836 p : 0.064442
px : 0.010995
py : 0.031611
12 H s : 0.901975 s : 0.901975
pz : 0.018303 p : 0.067726
px : 0.028562
py : 0.020860
13 H s : 0.905228 s : 0.905228
pz : 0.023402 p : 0.067485
px : 0.011552
py : 0.032530
*****************************
* 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 6.0496 6.0000 -0.0496 3.9104 3.9104 -0.0000
1 C 6.0136 6.0000 -0.0136 4.0153 4.0153 -0.0000
2 C 6.0044 6.0000 -0.0044 3.8819 3.8819 -0.0000
3 C 6.0046 6.0000 -0.0046 3.8821 3.8821 -0.0000
4 C 6.0136 6.0000 -0.0136 4.0153 4.0153 -0.0000
5 C 6.0496 6.0000 -0.0496 3.9105 3.9105 0.0000
6 H 0.9708 1.0000 0.0292 0.9830 0.9830 -0.0000
7 H 0.9634 1.0000 0.0366 0.9746 0.9746 -0.0000
8 H 0.9953 1.0000 0.0047 0.9852 0.9852 0.0000
9 H 1.0027 1.0000 -0.0027 0.9947 0.9947 0.0000
10 H 1.0027 1.0000 -0.0027 0.9947 0.9947 -0.0000
11 H 0.9953 1.0000 0.0047 0.9852 0.9852 0.0000
12 H 0.9634 1.0000 0.0366 0.9746 0.9746 -0.0000
13 H 0.9708 1.0000 0.0292 0.9830 0.9830 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8479 B( 0-C , 3-C ) : 0.1246 B( 0-C , 6-H ) : 0.9473
B( 0-C , 7-H ) : 0.9430 B( 1-C , 2-C ) : 1.1600 B( 1-C , 8-H ) : 0.9562
B( 2-C , 3-C ) : 1.6489 B( 2-C , 5-C ) : 0.1245 B( 2-C , 9-H ) : 0.9596
B( 3-C , 4-C ) : 1.1600 B( 3-C , 10-H ) : 0.9596 B( 4-C , 5-C ) : 1.8480
B( 4-C , 11-H ) : 0.9562 B( 5-C , 12-H ) : 0.9430 B( 5-C , 13-H ) : 0.9473
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 0 sec
Total time .... 0.686 sec
Sum of individual times .... 0.639 sec ( 93.2%)
SCF preparation .... 0.403 sec ( 58.8%)
Fock matrix formation .... 0.197 sec ( 28.7%)
Startup .... 0.001 sec ( 0.6% of F)
Split-RI-J .... 0.062 sec ( 31.5% of F)
XC integration .... 0.157 sec ( 79.8% of F)
Basis function eval. .... 0.044 sec ( 27.9% of XC)
Density eval. .... 0.018 sec ( 11.6% of XC)
XC-Functional eval. .... 0.010 sec ( 6.1% of XC)
XC-Potential eval. .... 0.025 sec ( 16.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.003 sec ( 0.4%)
Total Energy calculation .... 0.002 sec ( 0.3%)
Population analysis .... 0.013 sec ( 2.0%)
Orbital Transformation .... 0.003 sec ( 0.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.005 sec ( 0.7%)
SOSCF solution .... 0.013 sec ( 1.9%)
Finished LeanSCF after 0.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 7.8 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.009770870
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -232.918397518272
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 14
Number of basis functions ... 124
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 ... 0.000089 -0.000122 -0.387089
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 : -232.9086266478904292 Eh
Basis : AO
X Y Z
Electronic contribution: 0.000191121 -0.000916274 0.000645573
Nuclear contribution : -0.000675052 0.000922470 -0.000643265
-----------------------------------------
Total Dipole Moment : -0.000483931 0.000006196 0.000002308
-----------------------------------------
Magnitude (a.u.) : 0.000483976
Magnitude (Debye) : 0.001230170
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.875768 0.043910 0.041813
Rotational constants in MHz : 26254.870716 1316.374636 1253.525022
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000481 -0.000057 0.000001
x,y,z [Debye]: 0.001221 -0.000146 0.000004
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 6.1 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 ... 25.226 sec (= 0.420 min)
Startup calculation ... 5.960 sec (= 0.099 min) 23.6 %
SCF iterations ... 12.891 sec (= 0.215 min) 51.1 %
Property calculations ... 0.609 sec (= 0.010 min) 2.4 %
SCF Gradient evaluation ... 5.742 sec (= 0.096 min) 22.8 %
Geometry relaxation ... 0.025 sec (= 0.000 min) 0.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 29 seconds 613 msec
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