***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 13:45:01 2026 * Host name: algochem-pc1 * Process ID: 53482 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,11} *********************************** *************************************** 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 .... 54 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3615 0.693868 2. B(C 2,C 1) 1.4008 0.600497 3. B(C 3,C 2) 1.3924 0.619308 4. B(C 4,C 3) 1.3596 0.698660 5. B(C 5,C 4) 1.3939 0.615914 6. B(C 5,C 0) 1.3811 0.645560 7. B(H 6,C 0) 1.1016 0.345064 8. B(H 7,C 1) 1.0793 0.374580 9. B(H 8,C 2) 1.0960 0.352212 10. B(H 9,C 3) 1.0759 0.379230 11. B(H 10,C 4) 1.0843 0.367776 12. B(H 11,C 5) 1.1000 0.347171 13. A(C 1,C 0,C 5) 117.8866 0.446222 14. A(C 1,C 0,H 6) 120.1764 0.357118 15. A(C 5,C 0,H 6) 121.9370 0.352774 16. A(C 2,C 1,H 7) 116.2771 0.353355 17. A(C 0,C 1,C 2) 122.2538 0.440419 18. A(C 0,C 1,H 7) 121.4691 0.362145 19. A(C 3,C 2,H 8) 121.3254 0.351523 20. A(C 1,C 2,H 8) 120.4865 0.349697 21. A(C 1,C 2,C 3) 118.1881 0.431492 22. A(C 4,C 3,H 9) 122.1190 0.363336 23. A(C 2,C 3,H 9) 117.2633 0.355951 24. A(C 2,C 3,C 4) 120.6177 0.443433 25. A(C 3,C 4,H 10) 120.9102 0.361439 26. A(C 3,C 4,C 5) 119.5028 0.442992 27. A(C 5,C 4,H 10) 119.5871 0.353775 28. A(C 0,C 5,C 4) 121.5511 0.436715 29. A(C 4,C 5,H 11) 120.0807 0.350342 30. A(C 0,C 5,H 11) 118.3681 0.353138 31. D(H 7,C 1,C 0,C 5) -179.9998 0.033859 32. D(H 7,C 1,C 0,H 6) 0.0000 0.033859 33. D(C 2,C 1,C 0,H 6) 179.9996 0.033859 34. D(C 2,C 1,C 0,C 5) -0.0002 0.033859 35. D(H 8,C 2,C 1,C 0) 179.9994 0.024861 36. D(C 3,C 2,C 1,C 0) 0.0002 0.024861 37. D(C 3,C 2,C 1,H 7) 179.9998 0.024861 38. D(H 8,C 2,C 1,H 7) -0.0010 0.024861 39. D(H 9,C 3,C 2,H 8) 0.0010 0.026536 40. D(H 9,C 3,C 2,C 1) -179.9998 0.026536 41. D(C 4,C 3,C 2,H 8) -179.9993 0.026536 42. D(C 4,C 3,C 2,C 1) -0.0000 0.026536 43. D(H 10,C 4,C 3,C 2) -179.9998 0.034368 44. D(C 5,C 4,C 3,H 9) 179.9996 0.034368 45. D(C 5,C 4,C 3,C 2) -0.0001 0.034368 46. D(H 10,C 4,C 3,H 9) -0.0000 0.034368 47. D(H 11,C 5,C 4,H 10) -0.0005 0.026229 48. D(C 0,C 5,C 4,H 10) 179.9998 0.026229 49. D(C 0,C 5,C 4,C 3) 0.0002 0.026229 50. D(H 11,C 5,C 0,H 6) 0.0005 0.028989 51. D(H 11,C 5,C 0,C 1) -179.9997 0.028989 52. D(H 11,C 5,C 4,C 3) 179.9998 0.026229 53. D(C 4,C 5,C 0,H 6) -179.9998 0.028989 54. D(C 4,C 5,C 0,C 1) -0.0000 0.028989 ----------------------------------------------------------------- Number of atoms .... 12 Number of degrees of freedom .... 54 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.034053 0.942913 -0.040226 C 0.270566 1.331211 -0.012664 C 1.324292 0.409114 0.027760 C 1.011018 -0.947536 0.039707 C -0.284423 -1.359327 0.012721 C -1.305412 -0.411205 -0.027247 H -1.835884 1.697643 -0.071760 H 0.548309 2.374097 -0.020903 H 2.364438 0.753955 0.049207 H 1.831680 -1.642609 0.070855 H -0.533757 -2.414488 0.021872 H -2.356774 -0.733769 -0.049322 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.954077 1.781847 -0.076016 1 C 6.0000 0 12.011 0.511296 2.515624 -0.023931 2 C 6.0000 0 12.011 2.502549 0.773113 0.052459 3 C 6.0000 0 12.011 1.910547 -1.790584 0.075035 4 C 6.0000 0 12.011 -0.537482 -2.568756 0.024039 5 C 6.0000 0 12.011 -2.466871 -0.777065 -0.051489 6 H 1.0000 0 1.008 -3.469318 3.208080 -0.135607 7 H 1.0000 0 1.008 1.036154 4.486393 -0.039501 8 H 1.0000 0 1.008 4.468140 1.424768 0.092988 9 H 1.0000 0 1.008 3.461374 -3.104081 0.133897 10 H 1.0000 0 1.008 -1.008655 -4.562721 0.041332 11 H 1.0000 0 1.008 -4.453657 -1.386622 -0.093205 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.361457210422 0.00000000 0.00000000 C 2 1 0 1.400798151148 122.25377236 0.00000000 C 3 2 1 1.392401720907 118.18810180 0.00000000 C 4 3 2 1.359583559903 120.61766779 0.00000000 C 1 2 3 1.381100908423 117.88657744 0.00000000 H 1 2 3 1.101610057424 120.17640661 179.99961085 H 2 1 3 1.079268393017 121.46911299 180.00040315 H 3 2 1 1.096028736122 120.48647603 179.99943088 H 4 3 2 1.075910215342 117.26334914 180.00024509 H 5 4 3 1.084258235052 120.91018356 180.00023512 H 6 1 2 1.099953132986 118.36814814 180.00030423 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.572781270749 0.00000000 0.00000000 C 2 1 0 2.647124874574 122.25377236 0.00000000 C 3 2 1 2.631257920915 118.18810180 0.00000000 C 4 3 2 2.569240584398 120.61766779 0.00000000 C 1 2 3 2.609902480229 117.88657744 0.00000000 H 1 2 3 2.081741314904 120.17640661 179.99961085 H 2 1 3 2.039521687800 121.46911299 180.00040315 H 3 2 1 2.071194146179 120.48647603 179.99943088 H 4 3 2 2.033175651684 117.26334914 180.00024509 H 5 4 3 2.048951122697 120.91018356 180.00023512 H 6 1 2 2.078610181492 118.36814814 180.00030423 --------------------- 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 --------------------------------- 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 ************************************************************ * 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 ... 12 Number of basis functions ... 114 Number of shells ... 54 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 ... 360 # of shells in Aux-J ... 120 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 = 54 => 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 ... 1485 Shell pairs after pre-screening ... 1467 Total number of primitive shell pairs ... 5349 Primitive shell pairs kept ... 4144 la=0 lb=0: 456 shell pairs la=1 lb=0: 534 shell pairs la=1 lb=1: 168 shell pairs la=2 lb=0: 180 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 114 fit in memory :Max Core in MB = 4096.00 MB in use = 5.20 MB left = 4090.80 MB needed = 0.20 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 205.029562104311 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.903e-04 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 ... 55533 Total number of batches ... 875 Average number of points per batch ... 63 Average number of grid points per atom ... 4628 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: 15.2 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 .... 360 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 42 Basis Dimension Dim .... 114 Nuclear Repulsion ENuc .... 205.0295621043 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 = 41.997953307 EX = -32.448305621 EC = -1.371690645 EX+EC = -33.819996266 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 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 7.6 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 -231.6476434704832741 0.00e+00 1.12e-02 4.89e-02 1.19e-01 0.700 0.1 2 -231.7051041486624285 -5.75e-02 8.12e-03 3.06e-02 5.48e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -231.7269890313062319 -2.19e-02 3.55e-03 1.18e-02 1.94e-02 0.700 0.1 4 -231.7396164854173435 -1.26e-02 7.03e-03 2.64e-02 8.92e-03 0.000 0.1 5 -231.7675107748012806 -2.79e-02 1.22e-03 5.04e-03 4.54e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -231.7677103996794585 -2.00e-04 5.07e-04 1.72e-03 9.00e-04 0.1 *** Restarting incremental Fock matrix formation *** 7 -231.7677202796955385 -9.88e-06 2.89e-04 1.05e-03 1.75e-04 0.1 8 -231.7677207111217967 -4.31e-07 6.08e-05 2.12e-04 1.32e-04 0.0 9 -231.7677209891008374 -2.78e-07 6.18e-05 2.45e-04 4.24e-05 0.0 10 -231.7677210041460967 -1.50e-08 1.87e-05 1.17e-04 5.40e-05 0.0 11 -231.7677210308506801 -2.67e-08 3.05e-05 1.24e-04 2.18e-05 0.0 12 -231.7677210398023249 -8.95e-09 1.11e-05 4.68e-05 1.19e-05 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -231.76772104319463 Eh -6306.72032 eV Components: Nuclear Repulsion : 205.02956210431108 Eh 5579.13802 eV Electronic Energy : -436.79728314750571 Eh -11885.85834 eV One Electron Energy: -717.00408615309448 Eh -19510.67309 eV Two Electron Energy: 280.20680300558877 Eh 7624.81475 eV Virial components: Potential Energy : -461.27319147301415 Eh -12551.88167 eV Kinetic Energy : 229.50547042981952 Eh 6245.16135 eV Virial Ratio : 2.00985706619166 DFT components: N(Alpha) : 21.000005204180 electrons N(Beta) : 21.000005204180 electrons N(Total) : 42.000010408359 electrons E(X) : -33.077129678867 Eh E(C) : -1.384933656631 Eh E(XC) : -34.462063335498 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.9516e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.6846e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1147e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 9.0039e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1884e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5090e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.897385 -269.3215 1 2.0000 -9.897303 -269.3193 2 2.0000 -9.895600 -269.2730 3 2.0000 -9.894913 -269.2543 4 2.0000 -9.893445 -269.2143 5 2.0000 -9.893302 -269.2104 6 2.0000 -0.776221 -21.1221 7 2.0000 -0.673976 -18.3398 8 2.0000 -0.664960 -18.0945 9 2.0000 -0.538399 -14.6506 10 2.0000 -0.535937 -14.5836 11 2.0000 -0.471902 -12.8411 12 2.0000 -0.401660 -10.9297 13 2.0000 -0.399677 -10.8758 14 2.0000 -0.377152 -10.2628 15 2.0000 -0.368029 -10.0146 16 2.0000 -0.333816 -9.0836 17 2.0000 -0.301451 -8.2029 18 2.0000 -0.293611 -7.9896 19 2.0000 -0.234494 -6.3809 20 2.0000 -0.226436 -6.1616 21 0.0000 -0.037600 -1.0231 22 0.0000 -0.030287 -0.8241 23 0.0000 0.036171 0.9842 24 0.0000 0.078114 2.1256 25 0.0000 0.080035 2.1779 26 0.0000 0.114304 3.1104 27 0.0000 0.119052 3.2396 28 0.0000 0.119552 3.2532 29 0.0000 0.141293 3.8448 30 0.0000 0.253158 6.8888 31 0.0000 0.260090 7.0774 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.029905 1 C : 0.000758 2 C : 0.007997 3 C : 0.011784 4 C : 0.036390 5 C : -0.007546 6 H : -0.008058 7 H : -0.018673 8 H : -0.009424 9 H : -0.019702 10 H : -0.015305 11 H : -0.008126 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.160850 s : 3.160850 pz : 0.988429 p : 2.774866 px : 0.891092 py : 0.895345 dz2 : 0.002182 d : 0.034378 dxz : 0.004507 dyz : 0.004594 dx2y2 : 0.010306 dxy : 0.012788 1 C s : 3.156597 s : 3.156597 pz : 0.982672 p : 2.808674 px : 0.954016 py : 0.871986 dz2 : 0.002202 d : 0.033972 dxz : 0.006667 dyz : 0.002243 dx2y2 : 0.012122 dxy : 0.010737 2 C s : 3.166922 s : 3.166922 pz : 0.988644 p : 2.792700 px : 0.838522 py : 0.965534 dz2 : 0.002182 d : 0.032381 dxz : 0.002564 dyz : 0.005662 dx2y2 : 0.011336 dxy : 0.010636 3 C s : 3.159386 s : 3.159386 pz : 0.982537 p : 2.794428 px : 0.885959 py : 0.925932 dz2 : 0.002183 d : 0.034402 dxz : 0.004580 dyz : 0.004519 dx2y2 : 0.009987 dxy : 0.013132 4 C s : 3.157069 s : 3.157069 pz : 0.990897 p : 2.772565 px : 0.956420 py : 0.825249 dz2 : 0.002187 d : 0.033976 dxz : 0.006449 dyz : 0.002452 dx2y2 : 0.012237 dxy : 0.010651 5 C s : 3.164810 s : 3.164810 pz : 0.983232 p : 2.809495 px : 0.869350 py : 0.956913 dz2 : 0.002213 d : 0.033241 dxz : 0.002540 dyz : 0.006208 dx2y2 : 0.011742 dxy : 0.010538 6 H s : 0.985645 s : 0.985645 pz : 0.004835 p : 0.022413 px : 0.009200 py : 0.008379 7 H s : 0.995160 s : 0.995160 pz : 0.005155 p : 0.023513 px : 0.004694 py : 0.013665 8 H s : 0.986913 s : 0.986913 pz : 0.005021 p : 0.022511 px : 0.012997 py : 0.004494 9 H s : 0.996031 s : 0.996031 pz : 0.005172 p : 0.023670 px : 0.010045 py : 0.008453 10 H s : 0.992063 s : 0.992063 pz : 0.005135 p : 0.023242 px : 0.004371 py : 0.013736 11 H s : 0.985646 s : 0.985646 pz : 0.004904 p : 0.022480 px : 0.012993 py : 0.004583 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.035758 1 C : -0.027009 2 C : -0.029079 3 C : -0.027131 4 C : -0.031629 5 C : -0.024954 6 H : 0.034094 7 H : 0.025250 8 H : 0.030691 9 H : 0.026025 10 H : 0.029925 11 H : 0.029574 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.855539 s : 2.855539 pz : 0.969333 p : 3.086011 px : 1.059947 py : 1.056730 dz2 : 0.006100 d : 0.094209 dxz : 0.009240 dyz : 0.009631 dx2y2 : 0.031967 dxy : 0.037271 1 C s : 2.854554 s : 2.854554 pz : 0.963291 p : 3.079277 px : 1.074373 py : 1.041612 dz2 : 0.006063 d : 0.093178 dxz : 0.014628 dyz : 0.003983 dx2y2 : 0.035407 dxy : 0.033096 2 C s : 2.866017 s : 2.866017 pz : 0.971600 p : 3.075565 px : 1.038062 py : 1.065903 dz2 : 0.005755 d : 0.087496 dxz : 0.004648 dyz : 0.012233 dx2y2 : 0.032960 dxy : 0.031901 3 C s : 2.851491 s : 2.851491 pz : 0.962256 p : 3.081043 px : 1.059155 py : 1.059632 dz2 : 0.006117 d : 0.094598 dxz : 0.009546 dyz : 0.009481 dx2y2 : 0.031234 dxy : 0.038220 4 C s : 2.852871 s : 2.852871 pz : 0.971705 p : 3.085354 px : 1.074465 py : 1.039183 dz2 : 0.006079 d : 0.093404 dxz : 0.014176 dyz : 0.004337 dx2y2 : 0.035739 dxy : 0.033074 5 C s : 2.862036 s : 2.862036 pz : 0.965748 p : 3.072663 px : 1.037598 py : 1.069317 dz2 : 0.005864 d : 0.090255 dxz : 0.004578 dyz : 0.013450 dx2y2 : 0.034613 dxy : 0.031750 6 H s : 0.900502 s : 0.900502 pz : 0.013667 p : 0.065403 px : 0.026750 py : 0.024986 7 H s : 0.905120 s : 0.905120 pz : 0.015028 p : 0.069629 px : 0.014390 py : 0.040212 8 H s : 0.902410 s : 0.902410 pz : 0.014285 p : 0.066899 px : 0.038323 py : 0.014291 9 H s : 0.903867 s : 0.903867 pz : 0.015090 p : 0.070108 px : 0.029713 py : 0.025305 10 H s : 0.901555 s : 0.901555 pz : 0.014810 p : 0.068520 px : 0.013455 py : 0.040255 11 H s : 0.904373 s : 0.904373 pz : 0.013984 p : 0.066053 px : 0.038282 py : 0.013787 ***************************** * 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 5.9701 6.0000 0.0299 3.8178 3.8178 -0.0000 1 C 5.9992 6.0000 0.0008 3.8780 3.8780 -0.0000 2 C 5.9920 6.0000 0.0080 3.8511 3.8511 -0.0000 3 C 5.9882 6.0000 0.0118 3.8554 3.8554 -0.0000 4 C 5.9636 6.0000 0.0364 3.8177 3.8177 -0.0000 5 C 6.0075 6.0000 -0.0075 3.8590 3.8590 -0.0000 6 H 1.0081 1.0000 -0.0081 0.9771 0.9771 0.0000 7 H 1.0187 1.0000 -0.0187 0.9770 0.9770 -0.0000 8 H 1.0094 1.0000 -0.0094 0.9765 0.9765 -0.0000 9 H 1.0197 1.0000 -0.0197 0.9773 0.9773 -0.0000 10 H 1.0153 1.0000 -0.0153 0.9777 0.9777 -0.0000 11 H 1.0081 1.0000 -0.0081 0.9774 0.9774 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.3930 B( 0-C , 5-C ) : 1.3845 B( 0-C , 6-H ) : 0.9840 B( 1-C , 2-C ) : 1.3964 B( 1-C , 7-H ) : 0.9793 B( 2-C , 3-C ) : 1.3860 B( 2-C , 8-H ) : 0.9802 B( 3-C , 4-C ) : 1.3907 B( 3-C , 9-H ) : 0.9845 B( 4-C , 5-C ) : 1.3796 B( 4-C , 10-H ) : 0.9874 B( 5-C , 11-H ) : 0.9761 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.076 sec Sum of individual times .... 1.020 sec ( 94.8%) SCF preparation .... 0.394 sec ( 36.6%) Fock matrix formation .... 0.534 sec ( 49.6%) Startup .... 0.002 sec ( 0.4% of F) Split-RI-J .... 0.139 sec ( 26.1% of F) XC integration .... 0.389 sec ( 72.9% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.104 sec ( 26.8% of XC) Density eval. .... 0.051 sec ( 13.0% of XC) XC-Functional eval. .... 0.023 sec ( 5.8% of XC) XC-Potential eval. .... 0.074 sec ( 18.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.012 sec ( 1.1%) Total Energy calculation .... 0.007 sec ( 0.7%) Population analysis .... 0.006 sec ( 0.6%) Orbital Transformation .... 0.007 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.034 sec ( 3.1%) SOSCF solution .... 0.027 sec ( 2.5%) Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 7.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.010831845 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -231.778552888275 ------------------------- -------------------- ************************************************************ * 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 : -0.000191543 0.000175850 -0.000007469 2 C : 0.000048390 0.000241509 -0.000002315 3 C : 0.000243100 0.000075193 0.000005094 4 C : 0.000184296 -0.000172707 0.000007238 5 C : -0.000051419 -0.000248580 0.000002342 6 C : -0.000235130 -0.000073198 -0.000004921 7 H : -0.000078614 0.000073174 -0.000003080 8 H : 0.000023647 0.000104585 -0.000000934 9 H : 0.000103522 0.000032981 0.000002155 10 H : 0.000079252 -0.000071452 0.000003071 11 H : -0.000022712 -0.000105605 0.000000973 12 H : -0.000102789 -0.000031750 -0.000002155 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 ... 0.0006719878 RMS gradient ... 0.0001119980 MAX gradient ... 0.0002485798 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.023789323 -0.005011899 0.000682150 2 C : -0.040253184 -0.012622792 -0.000834628 3 C : 0.006158106 -0.004813804 0.000223281 4 C : -0.032658217 -0.011999672 -0.000659270 5 C : 0.028765783 0.006965320 0.000620841 6 C : 0.023846670 0.013592931 0.000417933 7 H : 0.000858618 0.002132154 -0.000009830 8 H : -0.000243841 -0.016953550 0.000242733 9 H : -0.002326638 -0.000495814 -0.000052552 10 H : -0.011240158 0.015287998 -0.000510454 11 H : 0.002485689 0.011066155 -0.000098770 12 H : 0.000817851 0.002852973 -0.000021435 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000262668 0.0000356368 0.0002586103 Norm of the Cartesian gradient ... 0.0779117642 RMS gradient ... 0.0129852940 MAX gradient ... 0.0402531844 ------- TIMINGS ------- Total SCF gradient time .... 0.271 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.011 sec ( 4.2%) RI-J Coulomb gradient .... 0.072 sec ( 26.7%) XC gradient .... 0.153 sec ( 56.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 12 Number of internal coordinates .... 54 Current Energy .... -231.778552888 Eh Current gradient norm .... 0.077911764 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 .... 0.991467423 Lowest eigenvalues of augmented Hessian: -0.009695804 0.025677627 0.026469908 0.027468622 0.029162689 Length of the computed step .... 0.131476535 The final length of the internal step .... 0.131476535 Converting the step to Cartesian space: Initial RMS(Int)= 0.0178916902 Transforming coordinates: Iter 0: RMS(Cart)= 0.0310220555 RMS(Int)= 2.0944625102 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0103896518 0.0001000000 NO MAX gradient 0.0435831324 0.0003000000 NO RMS step 0.0178916902 0.0020000000 NO MAX step 0.0615025364 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0325 Max(Angles) 1.20 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) 1.3615 -0.042671 0.0321 1.3936 2. B(C 2,C 1) 1.4008 -0.006357 0.0053 1.4061 3. B(C 3,C 2) 1.3924 -0.015627 0.0129 1.4053 4. B(C 4,C 3) 1.3596 -0.043583 0.0325 1.3921 5. B(C 5,C 4) 1.3939 -0.010729 0.0093 1.4032 6. B(C 5,C 0) 1.3811 -0.023594 0.0193 1.4004 7. B(H 6,C 0) 1.1016 0.000836 -0.0012 1.1004 8. B(H 7,C 1) 1.0793 -0.016446 0.0226 1.1019 9. B(H 8,C 2) 1.0960 -0.002365 0.0035 1.0995 10. B(H 9,C 3) 1.0759 -0.018465 0.0251 1.1010 11. B(H 10,C 4) 1.0843 -0.011342 0.0159 1.1002 12. B(H 11,C 5) 1.1000 -0.001618 0.0024 1.1024 13. A(C 1,C 0,C 5) 117.89 -0.007612 1.06 118.95 14. A(C 1,C 0,H 6) 120.18 0.001570 -0.18 120.00 15. A(C 5,C 0,H 6) 121.94 0.006042 -0.89 121.05 16. A(C 2,C 1,H 7) 116.28 -0.008053 1.20 117.48 17. A(C 0,C 1,C 2) 122.25 0.007671 -1.07 121.18 18. A(C 0,C 1,H 7) 121.47 0.000382 -0.13 121.34 19. A(C 3,C 2,H 8) 121.33 0.003422 -0.44 120.88 20. A(C 1,C 2,H 8) 120.49 0.002894 -0.36 120.12 21. A(C 1,C 2,C 3) 118.19 -0.006316 0.81 118.99 22. A(C 4,C 3,H 9) 122.12 0.003862 -0.59 121.53 23. A(C 2,C 3,H 9) 117.26 -0.005073 0.80 118.06 24. A(C 2,C 3,C 4) 120.62 0.001211 -0.20 120.41 25. A(C 3,C 4,H 10) 120.91 0.000873 -0.13 120.78 26. A(C 3,C 4,C 5) 119.50 -0.001474 0.23 119.73 27. A(C 5,C 4,H 10) 119.59 0.000601 -0.09 119.49 28. A(C 0,C 5,C 4) 121.55 0.006520 -0.82 120.73 29. A(C 4,C 5,H 11) 120.08 -0.000667 0.00 120.08 30. A(C 0,C 5,H 11) 118.37 -0.005854 0.82 119.19 31. D(H 7,C 1,C 0,C 5) -180.00 -0.000000 0.00 -180.00 32. D(H 7,C 1,C 0,H 6) 0.00 0.000000 -0.00 -0.00 33. D(C 2,C 1,C 0,H 6) 180.00 0.000002 -0.00 180.00 34. D(C 2,C 1,C 0,C 5) -0.00 0.000001 -0.00 -0.00 35. D(H 8,C 2,C 1,C 0) 180.00 0.000000 -0.00 180.00 36. D(C 3,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 37. D(C 3,C 2,C 1,H 7) 180.00 0.000001 -0.00 180.00 38. D(H 8,C 2,C 1,H 7) -0.00 0.000002 -0.00 -0.00 39. D(H 9,C 3,C 2,H 8) 0.00 0.000001 -0.00 -0.00 40. D(H 9,C 3,C 2,C 1) -180.00 0.000002 -0.00 -180.00 41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 0.00 -180.00 42. D(C 4,C 3,C 2,C 1) -0.00 0.000001 -0.00 -0.00 43. D(H 10,C 4,C 3,C 2) -180.00 0.000001 -0.00 -180.00 44. D(C 5,C 4,C 3,H 9) 180.00 -0.000003 0.00 180.00 45. D(C 5,C 4,C 3,C 2) -0.00 -0.000002 0.00 0.00 46. D(H 10,C 4,C 3,H 9) -0.00 -0.000000 0.00 0.00 47. D(H 11,C 5,C 4,H 10) -0.00 -0.000003 0.00 0.00 48. D(C 0,C 5,C 4,H 10) 180.00 -0.000000 0.00 180.00 49. D(C 0,C 5,C 4,C 3) 0.00 0.000002 -0.00 -0.00 50. D(H 11,C 5,C 0,H 6) 0.00 -0.000000 0.00 0.00 51. D(H 11,C 5,C 0,C 1) -180.00 0.000000 -0.00 -180.00 52. D(H 11,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00 53. D(C 4,C 5,C 0,H 6) -180.00 -0.000003 0.00 -180.00 54. D(C 4,C 5,C 0,C 1) -0.00 -0.000002 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.693 %) Internal coordinates : 0.000 s ( 0.628 %) B/P matrices and projection : 0.000 s ( 6.948 %) Hessian update/contruction : 0.000 s ( 3.550 %) Making the step : 0.000 s ( 6.580 %) Converting the step to Cartesian: 0.000 s ( 0.996 %) Storing new data : 0.000 s ( 0.671 %) Checking convergence : 0.000 s ( 0.476 %) Final printing : 0.004 s (79.459 %) Total time : 0.005 s Time for energy+gradient : 4.143 s Time for complete geometry iter : 4.823 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.042623 0.947959 -0.040531 C 0.289393 1.356568 -0.012568 C 1.337475 0.420069 0.027942 C 1.026391 -0.950353 0.040153 C -0.299977 -1.372268 0.012539 C -1.331758 -0.422165 -0.027779 H -1.847506 1.697604 -0.072040 H 0.561669 2.424280 -0.021292 H 2.382286 0.761793 0.049544 H 1.858953 -1.670150 0.071936 H -0.550237 -2.443543 0.021887 H -2.384066 -0.749797 -0.049791 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.970271 1.791383 -0.076592 1 C 6.0000 0 12.011 0.546873 2.563542 -0.023751 2 C 6.0000 0 12.011 2.527462 0.793816 0.052803 3 C 6.0000 0 12.011 1.939599 -1.795907 0.075877 4 C 6.0000 0 12.011 -0.566875 -2.593210 0.023695 5 C 6.0000 0 12.011 -2.516657 -0.797777 -0.052494 6 H 1.0000 0 1.008 -3.491281 3.208007 -0.136137 7 H 1.0000 0 1.008 1.061400 4.581225 -0.040235 8 H 1.0000 0 1.008 4.501869 1.439581 0.093624 9 H 1.0000 0 1.008 3.512911 -3.156126 0.135940 10 H 1.0000 0 1.008 -1.039798 -4.617626 0.041361 11 H 1.0000 0 1.008 -4.505232 -1.416911 -0.094091 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.393559415381 0.00000000 0.00000000 C 2 1 0 1.406110785829 121.18154922 0.00000000 C 3 2 1 1.405339884397 118.99458387 0.00000000 C 4 3 2 1.392130764476 120.41573429 0.00000000 C 1 2 3 1.400358145417 118.95043477 0.00000000 H 1 2 3 1.100362812707 119.99899223 179.99709026 H 2 1 3 1.101916359888 121.34114385 180.00249011 H 3 2 1 1.099486977911 120.12413491 179.99884888 H 4 3 2 1.101034028830 118.05835600 179.99755632 H 5 4 3 1.100157882561 120.77558887 179.99902202 H 6 1 2 1.102352229286 119.19030198 179.99956566 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.633445646418 0.00000000 0.00000000 C 2 1 0 2.657164299170 121.18154922 0.00000000 C 3 2 1 2.655707506587 118.99458387 0.00000000 C 4 3 2 2.630745887467 120.41573429 0.00000000 C 1 2 3 2.646293384245 118.95043477 0.00000000 H 1 2 3 2.079384363968 119.99899223 179.99709026 H 2 1 3 2.082320142675 121.34114385 180.00249011 H 3 2 1 2.077729276064 120.12413491 179.99884888 H 4 3 2 2.080652778617 118.05835600 179.99755632 H 5 4 3 2.078997102116 120.77558887 179.99902202 H 6 1 2 2.083143816469 119.19030198 179.99956566 ************************************************************ * 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 ... 12 Number of basis functions ... 114 Number of shells ... 54 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 ... 360 # of shells in Aux-J ... 120 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 = 54 => 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 ... 1485 Shell pairs after pre-screening ... 1467 Total number of primitive shell pairs ... 5349 Primitive shell pairs kept ... 4140 la=0 lb=0: 456 shell pairs la=1 lb=0: 534 shell pairs la=1 lb=1: 168 shell pairs la=2 lb=0: 180 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 114 fit in memory :Max Core in MB = 4096.00 MB in use = 5.31 MB left = 4090.69 MB needed = 0.20 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 202.375906339608 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.269e-04 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 ... 55572 Total number of batches ... 874 Average number of points per batch ... 63 Average number of grid points per atom ... 4631 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: 15.3 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: 7.7 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 -231.7726018063643778 0.00e+00 2.58e-03 1.40e-02 9.32e-03 0.700 0.1 2 -231.7729002761715265 -2.98e-04 2.18e-03 1.20e-02 6.09e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -231.7730918583559401 -1.92e-04 1.58e-03 8.73e-03 3.65e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -231.7732203128002766 -1.28e-04 3.82e-03 2.09e-02 2.75e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -231.7735156207183422 -2.95e-04 2.94e-04 1.29e-03 3.31e-04 0.1 6 -231.7735123520573097 3.27e-06 1.56e-04 7.29e-04 5.08e-04 0.1 7 -231.7735176833411970 -5.33e-06 6.54e-05 4.02e-04 6.02e-05 0.1 8 -231.7735173485496603 3.35e-07 4.47e-05 2.32e-04 1.29e-04 0.1 9 -231.7735177790656280 -4.31e-07 1.80e-05 1.18e-04 2.08e-05 0.1 10 -231.7735177479387971 3.11e-08 1.22e-05 7.43e-05 4.18e-05 0.0 11 -231.7735177887320219 -4.08e-08 7.78e-07 3.49e-06 7.81e-07 0.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -231.77351778503038 Eh -6306.87805 eV Components: Nuclear Repulsion : 202.37590633960838 Eh 5506.92838 eV Electronic Energy : -434.14942412463876 Eh -11813.80643 eV One Electron Energy: -711.77859221305846 Eh -19368.48017 eV Two Electron Energy: 277.62916808841970 Eh 7554.67374 eV Virial components: Potential Energy : -460.91589602202913 Eh -12542.15916 eV Kinetic Energy : 229.14237823699875 Eh 6235.28111 eV Virial Ratio : 2.01148255319804 DFT components: N(Alpha) : 20.999999986960 electrons N(Beta) : 20.999999986960 electrons N(Total) : 41.999999973921 electrons E(X) : -32.994773915450 Eh E(C) : -1.379606201361 Eh E(XC) : -34.374380116810 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.0793e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4917e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.7846e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7516e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.8105e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.0510e-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: 7.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.010741281 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -231.784259065960 ------------------------- -------------------- ************************************************************ * 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 : -0.000193989 0.000176669 -0.000007545 2 C : 0.000054006 0.000251125 -0.000002315 3 C : 0.000249010 0.000078352 0.000005199 4 C : 0.000190702 -0.000175724 0.000007447 5 C : -0.000055628 -0.000254028 0.000002317 6 C : -0.000245655 -0.000077626 -0.000005126 7 H : -0.000078783 0.000072535 -0.000003075 8 H : 0.000024039 0.000104129 -0.000000917 9 H : 0.000102173 0.000032687 0.000002125 10 H : 0.000079450 -0.000071396 0.000003075 11 H : -0.000023369 -0.000104734 0.000000944 12 H : -0.000101955 -0.000031988 -0.000002131 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 ... 0.0006878650 RMS gradient ... 0.0001146442 MAX gradient ... 0.0002540282 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002350658 0.000840086 0.000048584 2 C : -0.015017724 -0.007608247 -0.000266163 3 C : 0.008049939 0.001435652 0.000180675 4 C : -0.014846659 -0.003447131 -0.000329496 5 C : 0.008237116 0.002254304 0.000172487 6 C : 0.007420926 0.001995967 0.000163355 7 H : 0.000829021 0.000803867 0.000010591 8 H : 0.003315614 -0.000910615 0.000098793 9 H : -0.000537986 0.000427956 -0.000020798 10 H : 0.001794020 0.002705834 0.000004889 11 H : -0.000724587 0.000588832 -0.000027882 12 H : -0.000870339 0.000913496 -0.000035035 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000291024 0.0000343125 0.0002801595 Norm of the Cartesian gradient ... 0.0273444491 RMS gradient ... 0.0045574082 MAX gradient ... 0.0150177237 ------- TIMINGS ------- Total SCF gradient time .... 0.273 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.010 sec ( 3.6%) RI-J Coulomb gradient .... 0.071 sec ( 26.0%) XC gradient .... 0.153 sec ( 56.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 12 Number of internal coordinates .... 54 Current Energy .... -231.784259066 Eh Current gradient norm .... 0.027344449 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 .... 0.998894325 Lowest eigenvalues of augmented Hessian: -0.000810939 0.025677627 0.026469908 0.027468622 0.029162689 Length of the computed step .... 0.047064039 The final length of the internal step .... 0.047064039 Converting the step to Cartesian space: Initial RMS(Int)= 0.0064046046 Transforming coordinates: Iter 0: RMS(Cart)= 0.0083197759 RMS(Int)= 0.0064035913 done Storing new coordinates .... done The predicted energy change is .... -0.000406368 Previously predicted energy change .... -0.004931703 Actually observed energy change .... -0.005706178 Ratio of predicted to observed change .... 1.157039964 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0057061777 0.0000050000 NO RMS gradient 0.0024268853 0.0001000000 NO MAX gradient 0.0095881458 0.0003000000 NO RMS step 0.0064046046 0.0020000000 NO MAX step 0.0190426200 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0101 Max(Angles) 1.09 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3936 -0.009067 0.0096 1.4032 2. B(C 2,C 1) 1.4061 0.000206 -0.0002 1.4060 3. B(C 3,C 2) 1.4053 -0.001035 0.0014 1.4068 4. B(C 4,C 3) 1.3921 -0.009588 0.0101 1.4022 5. B(C 5,C 4) 1.4032 -0.001363 0.0018 1.4050 6. B(C 5,C 0) 1.4004 -0.004014 0.0048 1.4052 7. B(H 6,C 0) 1.1004 -0.000059 0.0001 1.1004 8. B(H 7,C 1) 1.1019 -0.000064 0.0008 1.1027 9. B(H 8,C 2) 1.0995 -0.000379 0.0008 1.1003 10. B(H 9,C 3) 1.1010 -0.000412 0.0015 1.1025 11. B(H 10,C 4) 1.1002 -0.000409 0.0012 1.1014 12. B(H 11,C 5) 1.1024 0.000560 -0.0010 1.1014 13. A(C 1,C 0,C 5) 118.95 -0.003209 0.60 119.55 14. A(C 1,C 0,H 6) 120.00 0.000398 -0.05 119.95 15. A(C 5,C 0,H 6) 121.05 0.002811 -0.55 120.50 16. A(C 2,C 1,H 7) 117.48 -0.005488 1.09 118.57 17. A(C 0,C 1,C 2) 121.18 0.003799 -0.71 120.48 18. A(C 0,C 1,H 7) 121.34 0.001689 -0.38 120.96 19. A(C 3,C 2,H 8) 120.88 0.002351 -0.43 120.46 20. A(C 1,C 2,H 8) 120.12 0.001174 -0.19 119.94 21. A(C 1,C 2,C 3) 118.99 -0.003524 0.61 119.61 22. A(C 4,C 3,H 9) 121.53 0.002706 -0.56 120.97 23. A(C 2,C 3,H 9) 118.06 -0.003979 0.80 118.86 24. A(C 2,C 3,C 4) 120.42 0.001273 -0.24 120.17 25. A(C 3,C 4,H 10) 120.78 0.001268 -0.25 120.52 26. A(C 3,C 4,C 5) 119.73 -0.000774 0.15 119.89 27. A(C 5,C 4,H 10) 119.49 -0.000494 0.10 119.59 28. A(C 0,C 5,C 4) 120.73 0.002436 -0.42 120.31 29. A(C 4,C 5,H 11) 120.08 -0.000032 -0.04 120.04 30. A(C 0,C 5,H 11) 119.19 -0.002404 0.46 119.65 31. D(H 7,C 1,C 0,C 5) -180.00 -0.000000 0.00 -180.00 32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 0.00 -0.00 33. D(C 2,C 1,C 0,H 6) 180.00 0.000001 -0.00 179.99 34. D(C 2,C 1,C 0,C 5) -0.00 0.000001 -0.00 -0.00 35. D(H 8,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 36. D(C 3,C 2,C 1,C 0) 0.00 -0.000001 0.00 0.00 37. D(C 3,C 2,C 1,H 7) 180.00 0.000000 -0.00 180.00 38. D(H 8,C 2,C 1,H 7) -0.00 0.000001 -0.00 -0.01 39. D(H 9,C 3,C 2,H 8) -0.00 0.000000 -0.00 -0.00 40. D(H 9,C 3,C 2,C 1) 180.00 0.000001 -0.00 180.00 41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00 42. D(C 4,C 3,C 2,C 1) -0.00 0.000001 -0.00 -0.00 43. D(H 10,C 4,C 3,C 2) 180.00 0.000000 -0.00 180.00 44. D(C 5,C 4,C 3,H 9) -180.00 -0.000001 0.00 -179.99 45. D(C 5,C 4,C 3,C 2) 0.00 -0.000001 0.00 0.00 46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 0.00 0.00 47. D(H 11,C 5,C 4,H 10) 0.00 -0.000001 0.00 0.01 48. D(C 0,C 5,C 4,H 10) -180.00 -0.000000 0.00 -180.00 49. D(C 0,C 5,C 4,C 3) -0.00 0.000000 -0.00 -0.00 50. D(H 11,C 5,C 0,H 6) 0.00 -0.000000 0.00 0.00 51. D(H 11,C 5,C 0,C 1) 180.00 -0.000000 0.00 180.00 52. D(H 11,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00 53. D(C 4,C 5,C 0,H 6) -180.00 -0.000001 0.00 -179.99 54. D(C 4,C 5,C 0,C 1) 0.00 -0.000001 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.435 %) Internal coordinates : 0.000 s ( 0.395 %) B/P matrices and projection : 0.002 s (31.365 %) Hessian update/contruction : 0.000 s ( 3.358 %) Making the step : 0.000 s ( 3.575 %) Converting the step to Cartesian: 0.000 s ( 0.474 %) Storing new data : 0.000 s ( 0.375 %) Checking convergence : 0.000 s ( 0.375 %) Final printing : 0.003 s (59.648 %) Total time : 0.005 s Time for energy+gradient : 3.917 s Time for complete geometry iter : 4.611 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.041030 0.948557 -0.040504 C 0.298150 1.366618 -0.012509 C 1.339226 0.422543 0.027961 C 1.032459 -0.950312 0.040314 C -0.303874 -1.374130 0.012478 C -1.338714 -0.424644 -0.027926 H -1.849074 1.694906 -0.072029 H 0.558151 2.438190 -0.021592 H 2.386185 0.760258 0.049675 H 1.858404 -1.679905 0.072052 H -0.550631 -2.447447 0.021931 H -2.389250 -0.754636 -0.049851 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.967262 1.792513 -0.076542 1 C 6.0000 0 12.011 0.563422 2.582533 -0.023639 2 C 6.0000 0 12.011 2.530770 0.798491 0.052839 3 C 6.0000 0 12.011 1.951064 -1.795829 0.076182 4 C 6.0000 0 12.011 -0.574239 -2.596729 0.023580 5 C 6.0000 0 12.011 -2.529803 -0.802460 -0.052773 6 H 1.0000 0 1.008 -3.494244 3.202908 -0.136114 7 H 1.0000 0 1.008 1.054752 4.607511 -0.040802 8 H 1.0000 0 1.008 4.509236 1.436680 0.093872 9 H 1.0000 0 1.008 3.511874 -3.174560 0.136159 10 H 1.0000 0 1.008 -1.040542 -4.625005 0.041444 11 H 1.0000 0 1.008 -4.515029 -1.426056 -0.094205 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.403196932982 0.00000000 0.00000000 C 2 1 0 1.405970486473 120.47781447 0.00000000 C 3 2 1 1.406765899509 119.60854179 0.00000000 C 4 3 2 1.402205776014 120.17293313 0.00000000 C 5 4 3 1.405008817185 119.88423086 0.00000000 H 1 2 3 1.100438638856 119.95347792 179.99472760 H 2 1 3 1.102701228344 120.95655164 180.00497789 H 3 2 1 1.100294019662 119.93690381 179.99927830 H 4 3 2 1.102496584271 118.86184840 179.99502931 H 5 4 3 1.101358109618 120.52455331 179.99836340 H 6 5 4 1.101363633518 120.04219398 180.00027057 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.651657915294 0.00000000 0.00000000 C 2 1 0 2.656899171809 120.47781447 0.00000000 C 3 2 1 2.658402284611 119.60854179 0.00000000 C 4 3 2 2.649784900069 120.17293313 0.00000000 C 5 4 3 2.655081880225 119.88423086 0.00000000 H 1 2 3 2.079527654623 119.95347792 179.99472760 H 2 1 3 2.083803329108 120.95655164 180.00497789 H 3 2 1 2.079254363953 119.93690381 179.99927830 H 4 3 2 2.083416607856 118.86184840 179.99502931 H 5 4 3 2.081265202551 120.52455331 179.99836340 H 6 5 4 2.081275641209 120.04219398 180.00027057 ************************************************************ * 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 ... 12 Number of basis functions ... 114 Number of shells ... 54 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 ... 360 # of shells in Aux-J ... 120 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 = 54 => 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 ... 1485 Shell pairs after pre-screening ... 1467 Total number of primitive shell pairs ... 5349 Primitive shell pairs kept ... 4139 la=0 lb=0: 456 shell pairs la=1 lb=0: 534 shell pairs la=1 lb=1: 168 shell pairs la=2 lb=0: 180 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 114 fit in memory :Max Core in MB = 4096.00 MB in use = 5.31 MB left = 4090.69 MB needed = 0.20 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.791346092880 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.366e-04 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 ... 55596 Total number of batches ... 874 Average number of points per batch ... 63 Average number of grid points per atom ... 4633 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: 15.3 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: 7.7 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 -231.7739495507466927 0.00e+00 2.25e-03 1.14e-02 3.82e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -231.7740407039764250 -9.12e-05 6.36e-04 3.18e-03 6.70e-04 0.0 3 -231.7740292365209029 1.15e-05 3.29e-04 1.84e-03 1.01e-03 0.0 4 -231.7740512221021731 -2.20e-05 1.99e-04 7.80e-04 2.80e-04 0.0 5 -231.7740484925361670 2.73e-06 1.26e-04 7.14e-04 4.52e-04 0.0 6 -231.7740522144879378 -3.72e-06 4.16e-05 2.80e-04 5.46e-05 0.0 7 -231.7740521201442903 9.43e-08 2.63e-05 1.66e-04 7.39e-05 0.0 8 -231.7740522711058020 -1.51e-07 2.26e-06 8.78e-06 1.76e-06 0.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -231.77405227164314 Eh -6306.89260 eV Components: Nuclear Repulsion : 201.79134609288002 Eh 5491.02169 eV Electronic Energy : -433.56539836452316 Eh -11797.91428 eV One Electron Energy: -710.62392363277809 Eh -19337.06004 eV Two Electron Energy: 277.05852526825493 Eh 7539.14576 eV Virial components: Potential Energy : -460.84725027810725 Eh -12540.29122 eV Kinetic Energy : 229.07319800646411 Eh 6233.39862 eV Virial Ratio : 2.01179035473675 DFT components: N(Alpha) : 20.999998928977 electrons N(Beta) : 20.999998928977 electrons N(Total) : 41.999997857955 electrons E(X) : -32.979383061444 Eh E(C) : -1.378497716220 Eh E(XC) : -34.357880777664 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.5096e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.7780e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2555e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.2813e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7594e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.1278e-06 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: 7.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.010721238 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -231.784773510080 ------------------------- -------------------- ************************************************************ * 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 : -0.000193802 0.000176680 -0.000007541 2 C : 0.000055889 0.000254164 -0.000002313 3 C : 0.000249763 0.000078922 0.000005212 4 C : 0.000192392 -0.000176415 0.000007501 5 C : -0.000056638 -0.000255305 0.000002311 6 C : -0.000248443 -0.000078756 -0.000005181 7 H : -0.000078853 0.000072325 -0.000003073 8 H : 0.000023832 0.000104112 -0.000000923 9 H : 0.000101802 0.000032459 0.000002119 10 H : 0.000079279 -0.000071627 0.000003074 11 H : -0.000023429 -0.000104426 0.000000938 12 H : -0.000101792 -0.000032134 -0.000002125 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 ... 0.0006915948 RMS gradient ... 0.0001152658 MAX gradient ... 0.0002553045 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001595422 0.001187151 -0.000056354 2 C : -0.004919242 -0.002107339 -0.000093085 3 C : 0.004977150 0.001704787 0.000100842 4 C : -0.005228472 -0.001952038 -0.000106126 5 C : 0.001946449 -0.000133761 0.000050426 6 C : 0.001398593 -0.000909142 0.000049453 7 H : 0.000521674 0.000302175 0.000011201 8 H : 0.002378263 0.000314365 0.000057672 9 H : -0.000305567 0.000396632 -0.000014567 10 H : 0.001930375 0.000951706 0.000032878 11 H : -0.000820347 -0.000143328 -0.000020273 12 H : -0.000283453 0.000388793 -0.000012067 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000309044 0.0000344222 0.0002770837 Norm of the Cartesian gradient ... 0.0104870942 RMS gradient ... 0.0017478490 MAX gradient ... 0.0052284720 ------- TIMINGS ------- Total SCF gradient time .... 0.279 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.015 sec ( 5.4%) RI-J Coulomb gradient .... 0.083 sec ( 29.6%) XC gradient .... 0.149 sec ( 53.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 12 Number of internal coordinates .... 54 Current Energy .... -231.784773510 Eh Current gradient norm .... 0.010487094 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 .... 0.999594205 Lowest eigenvalues of augmented Hessian: -0.000171541 0.025677627 0.026469907 0.027468622 0.029162687 Length of the computed step .... 0.028497076 The final length of the internal step .... 0.028497076 Converting the step to Cartesian space: Initial RMS(Int)= 0.0038779608 Transforming coordinates: Iter 0: RMS(Cart)= 0.0047666684 RMS(Int)= 0.0038783929 done Storing new coordinates .... done The predicted energy change is .... -0.000085840 Previously predicted energy change .... -0.000406368 Actually observed energy change .... -0.000514444 Ratio of predicted to observed change .... 1.265956674 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005144441 0.0000050000 NO RMS gradient 0.0008511950 0.0001000000 NO MAX gradient 0.0031084250 0.0003000000 NO RMS step 0.0038779608 0.0020000000 NO MAX step 0.0146771680 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0030 Max(Angles) 0.84 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) 1.4032 -0.000459 0.0025 1.4057 2. B(C 2,C 1) 1.4060 0.000824 -0.0009 1.4051 3. B(C 3,C 2) 1.4068 0.001375 -0.0011 1.4056 4. B(C 4,C 3) 1.4022 -0.000861 0.0030 1.4052 5. B(C 5,C 4) 1.4050 0.000476 -0.0001 1.4049 6. B(C 5,C 0) 1.4052 0.000620 0.0004 1.4056 7. B(H 6,C 0) 1.1004 -0.000178 0.0004 1.1008 8. B(H 7,C 1) 1.1027 0.000866 -0.0010 1.1017 9. B(H 8,C 2) 1.1003 -0.000169 0.0005 1.1008 10. B(H 9,C 3) 1.1025 0.000817 -0.0008 1.1017 11. B(H 10,C 4) 1.1014 0.000323 -0.0001 1.1013 12. B(H 11,C 5) 1.1014 0.000154 -0.0004 1.1010 13. A(C 1,C 0,C 5) 119.55 -0.001222 0.34 119.89 14. A(C 1,C 0,H 6) 119.95 0.000005 0.01 119.96 15. A(C 5,C 0,H 6) 120.50 0.001218 -0.35 120.15 16. A(C 2,C 1,H 7) 118.57 -0.003108 0.84 119.41 17. A(C 0,C 1,C 2) 120.48 0.001538 -0.42 120.06 18. A(C 0,C 1,H 7) 120.96 0.001571 -0.42 120.54 19. A(C 3,C 2,H 8) 120.45 0.001224 -0.32 120.14 20. A(C 1,C 2,H 8) 119.94 0.000260 -0.07 119.87 21. A(C 1,C 2,C 3) 119.61 -0.001484 0.38 119.99 22. A(C 4,C 3,H 9) 120.97 0.001705 -0.47 120.49 23. A(C 2,C 3,H 9) 118.86 -0.002428 0.65 119.51 24. A(C 2,C 3,C 4) 120.17 0.000722 -0.18 119.99 25. A(C 3,C 4,H 10) 120.52 0.000970 -0.25 120.28 26. A(C 3,C 4,C 5) 119.88 -0.000327 0.09 119.98 27. A(C 5,C 4,H 10) 119.59 -0.000643 0.15 119.75 28. A(C 0,C 5,C 4) 120.31 0.000773 -0.21 120.09 29. A(C 4,C 5,H 11) 120.04 0.000096 -0.04 120.00 30. A(C 0,C 5,H 11) 119.65 -0.000869 0.26 119.91 31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 0.00 -180.00 32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00 33. D(C 2,C 1,C 0,H 6) 179.99 0.000000 -0.00 179.99 34. D(C 2,C 1,C 0,C 5) -0.00 0.000000 -0.00 -0.00 35. D(H 8,C 2,C 1,C 0) 180.00 -0.000000 0.00 180.00 36. D(C 3,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 37. D(C 3,C 2,C 1,H 7) 180.00 0.000000 0.00 180.00 38. D(H 8,C 2,C 1,H 7) -0.01 0.000000 -0.00 -0.01 39. D(H 9,C 3,C 2,H 8) -0.00 0.000000 -0.00 -0.00 40. D(H 9,C 3,C 2,C 1) 180.00 0.000000 -0.00 179.99 41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00 42. D(C 4,C 3,C 2,C 1) -0.00 0.000000 -0.00 -0.00 43. D(H 10,C 4,C 3,C 2) 180.00 -0.000000 -0.00 180.00 44. D(C 5,C 4,C 3,H 9) -179.99 -0.000000 0.00 -179.99 45. D(C 5,C 4,C 3,C 2) 0.00 -0.000000 0.00 0.00 46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 0.00 0.00 47. D(H 11,C 5,C 4,H 10) 0.01 -0.000000 0.00 0.01 48. D(C 0,C 5,C 4,H 10) -180.00 -0.000000 0.00 -180.00 49. D(C 0,C 5,C 4,C 3) -0.00 -0.000000 0.00 -0.00 50. D(H 11,C 5,C 0,H 6) 0.00 -0.000000 0.00 0.00 51. D(H 11,C 5,C 0,C 1) 180.00 0.000000 -0.00 180.00 52. D(H 11,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00 53. D(C 4,C 5,C 0,H 6) -179.99 -0.000000 0.00 -179.99 54. D(C 4,C 5,C 0,C 1) 0.00 0.000000 0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.462 %) Internal coordinates : 0.000 s ( 0.396 %) B/P matrices and projection : 0.000 s ( 5.347 %) Hessian update/contruction : 0.000 s ( 3.300 %) Making the step : 0.000 s ( 4.246 %) Converting the step to Cartesian: 0.000 s ( 0.550 %) Storing new data : 0.000 s ( 0.396 %) Checking convergence : 0.000 s ( 0.374 %) Final printing : 0.004 s (84.928 %) Total time : 0.005 s Time for energy+gradient : 3.781 s Time for complete geometry iter : 4.437 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.037970 0.948337 -0.040426 C 0.302430 1.370967 -0.012470 C 1.338585 0.422842 0.027946 C 1.035067 -0.949575 0.040371 C -0.304535 -1.373071 0.012448 C -1.339974 -0.424348 -0.027962 H -1.848495 1.692517 -0.071977 H 0.551278 2.444114 -0.021858 H 2.387174 0.757233 0.049751 H 1.853728 -1.686175 0.072019 H -0.547629 -2.447119 0.021999 H -2.389659 -0.755725 -0.049842 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.961478 1.792098 -0.076395 1 C 6.0000 0 12.011 0.571510 2.590751 -0.023565 2 C 6.0000 0 12.011 2.529559 0.799056 0.052810 3 C 6.0000 0 12.011 1.955993 -1.794436 0.076291 4 C 6.0000 0 12.011 -0.575488 -2.594728 0.023523 5 C 6.0000 0 12.011 -2.532183 -0.801901 -0.052840 6 H 1.0000 0 1.008 -3.493149 3.198395 -0.136016 7 H 1.0000 0 1.008 1.041764 4.618707 -0.041306 8 H 1.0000 0 1.008 4.511106 1.430964 0.094016 9 H 1.0000 0 1.008 3.503039 -3.186410 0.136096 10 H 1.0000 0 1.008 -1.034870 -4.624384 0.041572 11 H 1.0000 0 1.008 -4.515801 -1.428113 -0.094187 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405726759932 0.00000000 0.00000000 C 2 1 0 1.405058829291 120.05769319 0.00000000 C 3 2 1 1.405633574300 119.99108739 0.00000000 C 4 3 2 1.405227062431 119.99471922 0.00000000 C 5 4 3 1.404934887843 119.97644785 0.00000000 H 1 2 3 1.100795345159 119.96103153 179.99386751 H 2 1 3 1.101662321038 120.53625838 180.00572601 H 3 2 1 1.100832894243 119.87049677 179.99944949 H 4 3 2 1.101720482000 119.51120382 179.99396559 H 5 4 3 1.101255665076 120.27745371 179.99812468 H 6 5 4 1.100967037296 119.99956949 180.00043954 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.656438595395 0.00000000 0.00000000 C 2 1 0 2.655176389408 120.05769319 0.00000000 C 3 2 1 2.656262500073 119.99108739 0.00000000 C 4 3 2 2.655494303969 119.99471922 0.00000000 C 5 4 3 2.654942174015 119.97644785 0.00000000 H 1 2 3 2.080201731846 119.96103153 179.99386751 H 2 1 3 2.081840078823 120.53625838 180.00572601 H 3 2 1 2.080272689331 119.87049677 179.99944949 H 4 3 2 2.081949987112 119.51120382 179.99396559 H 5 4 3 2.081071610423 120.27745371 179.99812468 H 6 5 4 2.080526182965 119.99956949 180.00043954 ************************************************************ * 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 ... 12 Number of basis functions ... 114 Number of shells ... 54 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 ... 360 # of shells in Aux-J ... 120 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 = 54 => 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 ... 1485 Shell pairs after pre-screening ... 1467 Total number of primitive shell pairs ... 5349 Primitive shell pairs kept ... 4140 la=0 lb=0: 456 shell pairs la=1 lb=0: 534 shell pairs la=1 lb=1: 168 shell pairs la=2 lb=0: 180 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 114 fit in memory :Max Core in MB = 4096.00 MB in use = 5.31 MB left = 4090.69 MB needed = 0.20 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.718265236202 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.379e-04 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 ... 55599 Total number of batches ... 875 Average number of points per batch ... 63 Average number of grid points per atom ... 4633 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: 15.3 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: 7.7 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 -231.7741368817545720 0.00e+00 1.12e-03 4.13e-03 2.19e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -231.7741619431627953 -2.51e-05 2.93e-04 1.14e-03 2.29e-04 0.1 3 -231.7741597018313939 2.24e-06 1.51e-04 8.37e-04 5.01e-04 0.0 4 -231.7741641202259473 -4.42e-06 9.19e-05 5.17e-04 1.09e-04 0.1 5 -231.7741637559991830 3.64e-07 4.68e-05 3.99e-04 1.44e-04 0.0 6 -231.7741643310088477 -5.75e-07 1.76e-05 7.17e-05 1.36e-05 0.0 7 -231.7741643338676738 -2.86e-09 6.79e-06 2.91e-05 1.72e-05 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -231.77416433610992 Eh -6306.89565 eV Components: Nuclear Repulsion : 201.71826523620231 Eh 5489.03305 eV Electronic Energy : -433.49242957231223 Eh -11795.92870 eV One Electron Energy: -710.47926315241239 Eh -19333.12363 eV Two Electron Energy: 276.98683358010015 Eh 7537.19493 eV Virial components: Potential Energy : -460.84007286301221 Eh -12540.09591 eV Kinetic Energy : 229.06590852690232 Eh 6233.20026 eV Virial Ratio : 2.01182304179013 DFT components: N(Alpha) : 20.999999104017 electrons N(Beta) : 20.999999104017 electrons N(Total) : 41.999998208033 electrons E(X) : -32.977873154886 Eh E(C) : -1.378369473824 Eh E(XC) : -34.356242628710 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.8588e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9083e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.7871e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2787e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7170e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0664e-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: 7.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.010718779 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -231.784883115482 ------------------------- -------------------- ************************************************************ * 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 : -0.000193150 0.000176493 -0.000007522 2 C : 0.000056562 0.000255225 -0.000002312 3 C : 0.000249364 0.000078837 0.000005203 4 C : 0.000192836 -0.000176548 0.000007515 5 C : -0.000056773 -0.000255378 0.000002309 6 C : -0.000249180 -0.000078935 -0.000005197 7 H : -0.000078864 0.000072218 -0.000003072 8 H : 0.000023523 0.000104239 -0.000000933 9 H : 0.000101766 0.000032296 0.000002121 10 H : 0.000079083 -0.000071902 0.000003073 11 H : -0.000023345 -0.000104341 0.000000939 12 H : -0.000101823 -0.000032204 -0.000002124 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 ... 0.0006921222 RMS gradient ... 0.0001153537 MAX gradient ... 0.0002553782 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001556653 0.000327103 -0.000042888 2 C : -0.000535156 0.000406072 -0.000019176 3 C : 0.001637881 0.000697224 0.000031184 4 C : -0.000625090 -0.000856593 -0.000004777 5 C : -0.000199712 -0.000431274 0.000000821 6 C : -0.000399976 -0.001037278 0.000005152 7 H : 0.000191648 0.000098241 0.000006182 8 H : 0.001165578 0.000163048 0.000029186 9 H : -0.000120601 0.000240336 -0.000007602 10 H : 0.000979435 0.000389652 0.000016482 11 H : -0.000518836 -0.000091731 -0.000013649 12 H : -0.000018519 0.000095199 -0.000000915 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000319672 0.0000349978 0.0002723089 Norm of the Cartesian gradient ... 0.0034122042 RMS gradient ... 0.0005687007 MAX gradient ... 0.0016378814 ------- TIMINGS ------- Total SCF gradient time .... 0.318 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.016 sec ( 4.9%) RI-J Coulomb gradient .... 0.094 sec ( 29.7%) XC gradient .... 0.173 sec ( 54.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 12 Number of internal coordinates .... 54 Current Energy .... -231.784883115 Eh Current gradient norm .... 0.003412204 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 .... 0.999887339 Lowest eigenvalues of augmented Hessian: -0.000040949 0.025677627 0.026469906 0.027468622 0.029162690 Length of the computed step .... 0.015011988 The final length of the internal step .... 0.015011988 Converting the step to Cartesian space: Initial RMS(Int)= 0.0020428729 Transforming coordinates: Iter 0: RMS(Cart)= 0.0031050271 RMS(Int)= 0.0020429247 done Storing new coordinates .... done The predicted energy change is .... -0.000020479 Previously predicted energy change .... -0.000085840 Actually observed energy change .... -0.000109605 Ratio of predicted to observed change .... 1.276853803 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001096054 0.0000050000 NO RMS gradient 0.0004755937 0.0001000000 NO MAX gradient 0.0014636761 0.0003000000 NO RMS step 0.0020428729 0.0020000000 NO MAX step 0.0079918980 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.46 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) 1.4057 0.001464 -0.0004 1.4053 2. B(C 2,C 1) 1.4051 0.000406 -0.0006 1.4045 3. B(C 3,C 2) 1.4056 0.000958 -0.0011 1.4045 4. B(C 4,C 3) 1.4052 0.001236 -0.0001 1.4051 5. B(C 5,C 4) 1.4049 0.000480 -0.0004 1.4045 6. B(C 5,C 0) 1.4056 0.001098 -0.0008 1.4048 7. B(H 6,C 0) 1.1008 -0.000075 0.0002 1.1010 8. B(H 7,C 1) 1.1017 0.000422 -0.0007 1.1010 9. B(H 8,C 2) 1.1008 -0.000042 0.0002 1.1011 10. B(H 9,C 3) 1.1017 0.000468 -0.0007 1.1010 11. B(H 10,C 4) 1.1013 0.000204 -0.0002 1.1010 12. B(H 11,C 5) 1.1010 -0.000011 -0.0001 1.1009 13. A(C 1,C 0,C 5) 119.89 -0.000217 0.12 120.01 14. A(C 1,C 0,H 6) 119.96 -0.000109 0.03 119.99 15. A(C 5,C 0,H 6) 120.15 0.000326 -0.15 120.00 16. A(C 2,C 1,H 7) 119.41 -0.001258 0.46 119.86 17. A(C 0,C 1,C 2) 120.06 0.000213 -0.15 119.91 18. A(C 0,C 1,H 7) 120.54 0.001045 -0.31 120.22 19. A(C 3,C 2,H 8) 120.14 0.000357 -0.15 119.99 20. A(C 1,C 2,H 8) 119.87 -0.000181 0.02 119.89 21. A(C 1,C 2,C 3) 119.99 -0.000176 0.13 120.12 22. A(C 4,C 3,H 9) 120.49 0.000897 -0.30 120.19 23. A(C 2,C 3,H 9) 119.51 -0.001055 0.37 119.88 24. A(C 2,C 3,C 4) 119.99 0.000158 -0.07 119.93 25. A(C 3,C 4,H 10) 120.28 0.000538 -0.17 120.11 26. A(C 3,C 4,C 5) 119.98 -0.000049 0.03 120.01 27. A(C 5,C 4,H 10) 119.75 -0.000489 0.13 119.88 28. A(C 0,C 5,C 4) 120.09 0.000073 -0.07 120.02 29. A(C 4,C 5,H 11) 120.00 0.000072 -0.02 119.98 30. A(C 0,C 5,H 11) 119.91 -0.000144 0.10 120.01 31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 -0.00 -180.00 32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00 33. D(C 2,C 1,C 0,H 6) 179.99 -0.000000 -0.00 179.99 34. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 -0.00 35. D(H 8,C 2,C 1,C 0) 180.00 0.000000 0.00 180.00 36. D(C 3,C 2,C 1,C 0) 0.00 0.000000 0.00 0.00 37. D(C 3,C 2,C 1,H 7) 180.00 -0.000000 0.00 180.00 38. D(H 8,C 2,C 1,H 7) -0.01 -0.000000 0.00 -0.01 39. D(H 9,C 3,C 2,H 8) -0.00 -0.000000 -0.00 -0.00 40. D(H 9,C 3,C 2,C 1) 179.99 -0.000000 -0.00 179.99 41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00 42. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 -0.00 -0.00 43. D(H 10,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00 44. D(C 5,C 4,C 3,H 9) -179.99 0.000000 -0.00 -179.99 45. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 0.00 0.00 47. D(H 11,C 5,C 4,H 10) 0.01 0.000000 0.00 0.01 48. D(C 0,C 5,C 4,H 10) -180.00 -0.000000 0.00 -180.00 49. D(C 0,C 5,C 4,C 3) -0.00 -0.000000 0.00 -0.00 50. D(H 11,C 5,C 0,H 6) 0.00 0.000000 -0.00 0.00 51. D(H 11,C 5,C 0,C 1) 180.00 0.000000 -0.00 180.00 52. D(H 11,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00 53. D(C 4,C 5,C 0,H 6) -179.99 0.000000 -0.00 -179.99 54. D(C 4,C 5,C 0,C 1) 0.00 0.000000 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.784 %) Internal coordinates : 0.000 s ( 0.358 %) B/P matrices and projection : 0.000 s ( 5.418 %) Hessian update/contruction : 0.000 s ( 3.201 %) Making the step : 0.000 s ( 4.388 %) Converting the step to Cartesian: 0.000 s ( 0.515 %) Storing new data : 0.000 s ( 0.381 %) Checking convergence : 0.000 s ( 0.403 %) Final printing : 0.004 s (84.531 %) Total time : 0.004 s Time for energy+gradient : 3.862 s Time for complete geometry iter : 4.536 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.035796 0.948180 -0.040369 C 0.303771 1.371978 -0.012451 C 1.338017 0.422622 0.027937 C 1.035640 -0.948930 0.040376 C -0.304089 -1.371737 0.012439 C -1.339293 -0.423365 -0.027958 H -1.847534 1.691333 -0.071936 H 0.545563 2.446008 -0.022034 H 2.387472 0.755066 0.049793 H 1.849554 -1.689742 0.071964 H -0.544544 -2.446166 0.022062 H -2.388761 -0.755248 -0.049823 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.957371 1.791801 -0.076287 1 C 6.0000 0 12.011 0.574044 2.592662 -0.023529 2 C 6.0000 0 12.011 2.528486 0.798639 0.052792 3 C 6.0000 0 12.011 1.957076 -1.793217 0.076300 4 C 6.0000 0 12.011 -0.574645 -2.592207 0.023506 5 C 6.0000 0 12.011 -2.530896 -0.800044 -0.052832 6 H 1.0000 0 1.008 -3.491334 3.196155 -0.135939 7 H 1.0000 0 1.008 1.030964 4.622286 -0.041639 8 H 1.0000 0 1.008 4.511667 1.426867 0.094096 9 H 1.0000 0 1.008 3.495151 -3.193149 0.135992 10 H 1.0000 0 1.008 -1.029040 -4.622583 0.041691 11 H 1.0000 0 1.008 -4.514105 -1.427212 -0.094152 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.405283964117 0.00000000 0.00000000 C 2 1 0 1.404483201982 119.91243178 0.00000000 C 3 2 1 1.404542693590 120.11852749 0.00000000 C 4 3 2 1.405140504310 119.92854785 0.00000000 C 5 4 3 1.404523936232 120.00891578 0.00000000 H 1 2 3 1.100995441963 119.98751891 179.99380261 H 2 1 3 1.100952701670 120.22365478 180.00565251 H 3 2 1 1.101068071092 119.89111044 179.99948272 H 4 3 2 1.101025098806 119.87717021 179.99379380 H 5 4 3 1.101049085700 120.11073782 179.99817066 H 6 5 4 1.100912754305 119.97517170 180.00053765 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.655601832573 0.00000000 0.00000000 C 2 1 0 2.654088611438 119.91243178 0.00000000 C 3 2 1 2.654201034285 120.11852749 0.00000000 C 4 3 2 2.655330732827 119.92854785 0.00000000 C 5 4 3 2.654165588015 120.00891578 0.00000000 H 1 2 3 2.080579860005 119.98751891 179.99380261 H 2 1 3 2.080499092557 120.22365478 180.00565251 H 3 2 1 2.080717109170 119.89111044 179.99948272 H 4 3 2 2.080635903316 119.87717021 179.99379380 H 5 4 3 2.080681231977 120.11073782 179.99817066 H 6 5 4 2.080423602978 119.97517170 180.00053765 ************************************************************ * 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 ... 12 Number of basis functions ... 114 Number of shells ... 54 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 ... 360 # of shells in Aux-J ... 120 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 = 54 => 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 ... 1485 Shell pairs after pre-screening ... 1467 Total number of primitive shell pairs ... 5349 Primitive shell pairs kept ... 4140 la=0 lb=0: 456 shell pairs la=1 lb=0: 534 shell pairs la=1 lb=1: 168 shell pairs la=2 lb=0: 180 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 114 fit in memory :Max Core in MB = 4096.00 MB in use = 5.31 MB left = 4090.69 MB needed = 0.20 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.792822349208 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.366e-04 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 ... 55598 Total number of batches ... 875 Average number of points per batch ... 63 Average number of grid points per atom ... 4633 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: 15.3 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: 7.7 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 -231.7741808467399380 0.00e+00 5.45e-04 3.34e-03 8.27e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -231.7741865739363050 -5.73e-06 1.31e-04 5.40e-04 9.05e-05 0.1 3 -231.7741862750501980 2.99e-07 6.67e-05 3.41e-04 2.51e-04 0.1 4 -231.7741869413906386 -6.66e-07 4.51e-05 2.25e-04 4.31e-05 0.1 5 -231.7741869070702307 3.43e-08 2.01e-05 1.71e-04 5.81e-05 0.1 6 -231.7741869891573572 -8.21e-08 1.16e-05 6.13e-05 9.07e-06 0.1 7 -231.7741869836895887 5.47e-09 5.06e-06 2.80e-05 1.38e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -231.77418699276998 Eh -6306.89626 eV Components: Nuclear Repulsion : 201.79282234920814 Eh 5491.06186 eV Electronic Energy : -433.56700934197812 Eh -11797.95812 eV One Electron Energy: -710.62672581138270 Eh -19337.13629 eV Two Electron Energy: 277.05971646940458 Eh 7539.17817 eV Virial components: Potential Energy : -460.84945477622983 Eh -12540.35120 eV Kinetic Energy : 229.07526778345985 Eh 6233.45494 eV Virial Ratio : 2.01178180095750 DFT components: N(Alpha) : 20.999999576342 electrons N(Beta) : 20.999999576342 electrons N(Total) : 41.999999152684 electrons E(X) : -32.980026404505 Eh E(C) : -1.378515781267 Eh E(XC) : -34.358542185771 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.4678e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8021e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.0621e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.3078e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3842e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0159e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 7.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.010721382 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -231.784908374285 ------------------------- -------------------- ************************************************************ * 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 : -0.000192663 0.000176370 -0.000007508 2 C : 0.000056625 0.000255335 -0.000002312 3 C : 0.000248929 0.000078648 0.000005195 4 C : 0.000192770 -0.000176506 0.000007513 5 C : -0.000056622 -0.000255147 0.000002310 6 C : -0.000249121 -0.000078779 -0.000005198 7 H : -0.000078843 0.000072179 -0.000003071 8 H : 0.000023278 0.000104348 -0.000000941 9 H : 0.000101849 0.000032214 0.000002125 10 H : 0.000078928 -0.000072094 0.000003072 11 H : -0.000023235 -0.000104347 0.000000942 12 H : -0.000101896 -0.000032220 -0.000002126 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 ... 0.0006916774 RMS gradient ... 0.0001152796 MAX gradient ... 0.0002553349 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000577918 -0.000248412 -0.000009618 2 C : 0.000461597 0.000845846 -0.000000066 3 C : -0.000146792 -0.000084590 -0.000002831 4 C : 0.000618931 -0.000251406 0.000018034 5 C : -0.000380491 -0.000115653 -0.000008644 6 C : -0.000400730 -0.000379736 -0.000004271 7 H : 0.000016773 0.000017379 0.000002934 8 H : 0.000354242 -0.000046452 0.000011505 9 H : -0.000012689 0.000099974 -0.000002789 10 H : 0.000250557 0.000178988 0.000000990 11 H : -0.000221594 0.000005307 -0.000007508 12 H : 0.000038113 -0.000021244 0.000002266 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000324217 0.0000352575 0.0002680873 Norm of the Cartesian gradient ... 0.0015959659 RMS gradient ... 0.0002659943 MAX gradient ... 0.0008458458 ------- TIMINGS ------- Total SCF gradient time .... 0.310 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 5.4%) RI-J Coulomb gradient .... 0.085 sec ( 27.5%) XC gradient .... 0.166 sec ( 53.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 12 Number of internal coordinates .... 54 Current Energy .... -231.784908374 Eh Current gradient norm .... 0.001595966 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 .... 0.999985687 Lowest eigenvalues of augmented Hessian: -0.000006842 0.025677627 0.026469907 0.027468622 0.029162689 Length of the computed step .... 0.005350396 The final length of the internal step .... 0.005350396 Converting the step to Cartesian space: Initial RMS(Int)= 0.0007280967 Transforming coordinates: Iter 0: RMS(Cart)= 0.0013477614 RMS(Int)= 0.0007280838 done Storing new coordinates .... done The predicted energy change is .... -0.000003421 Previously predicted energy change .... -0.000020479 Actually observed energy change .... -0.000025259 Ratio of predicted to observed change .... 1.233405756 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000252588 0.0000050000 NO RMS gradient 0.0002166153 0.0001000000 NO MAX gradient 0.0008752443 0.0003000000 NO RMS step 0.0007280967 0.0020000000 YES MAX step 0.0025234791 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.14 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) 1.4053 0.000875 -0.0008 1.4045 2. B(C 2,C 1) 1.4045 0.000058 -0.0001 1.4044 3. B(C 3,C 2) 1.4045 0.000183 -0.0003 1.4042 4. B(C 4,C 3) 1.4051 0.000804 -0.0006 1.4045 5. B(C 5,C 4) 1.4045 0.000134 -0.0002 1.4043 6. B(C 5,C 0) 1.4048 0.000408 -0.0005 1.4043 7. B(H 6,C 0) 1.1010 -0.000001 0.0000 1.1010 8. B(H 7,C 1) 1.1010 0.000032 -0.0001 1.1008 9. B(H 8,C 2) 1.1011 0.000018 0.0000 1.1011 10. B(H 9,C 3) 1.1010 0.000065 -0.0002 1.1009 11. B(H 10,C 4) 1.1010 0.000043 -0.0001 1.1010 12. B(H 11,C 5) 1.1009 -0.000030 0.0000 1.1010 13. A(C 1,C 0,C 5) 120.01 0.000100 0.01 120.02 14. A(C 1,C 0,H 6) 119.99 -0.000083 0.02 120.01 15. A(C 5,C 0,H 6) 120.00 -0.000017 -0.02 119.97 16. A(C 2,C 1,H 7) 119.86 -0.000250 0.13 119.99 17. A(C 0,C 1,C 2) 119.91 -0.000255 0.02 119.93 18. A(C 0,C 1,H 7) 120.22 0.000505 -0.14 120.08 19. A(C 3,C 2,H 8) 119.99 -0.000057 -0.02 119.97 20. A(C 1,C 2,H 8) 119.89 -0.000249 0.05 119.94 21. A(C 1,C 2,C 3) 120.12 0.000306 -0.03 120.09 22. A(C 4,C 3,H 9) 120.19 0.000374 -0.12 120.07 23. A(C 2,C 3,H 9) 119.88 -0.000238 0.11 119.98 24. A(C 2,C 3,C 4) 119.93 -0.000136 0.01 119.94 25. A(C 3,C 4,H 10) 120.11 0.000211 -0.07 120.04 26. A(C 3,C 4,C 5) 120.01 0.000045 -0.00 120.01 27. A(C 5,C 4,H 10) 119.88 -0.000256 0.07 119.95 28. A(C 0,C 5,C 4) 120.02 -0.000060 -0.01 120.01 29. A(C 4,C 5,H 11) 119.98 0.000005 -0.00 119.97 30. A(C 0,C 5,H 11) 120.01 0.000056 0.01 120.02 31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 -0.00 -180.00 32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00 33. D(C 2,C 1,C 0,H 6) 179.99 -0.000000 0.00 179.99 34. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 -0.00 35. D(H 8,C 2,C 1,C 0) 180.00 0.000000 -0.00 180.00 36. D(C 3,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 37. D(C 3,C 2,C 1,H 7) 180.00 -0.000000 0.00 180.00 38. D(H 8,C 2,C 1,H 7) -0.01 -0.000000 0.00 -0.01 39. D(H 9,C 3,C 2,H 8) -0.00 -0.000000 0.00 -0.00 40. D(H 9,C 3,C 2,C 1) 179.99 -0.000000 0.00 179.99 41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00 42. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 0.00 -0.00 43. D(H 10,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00 44. D(C 5,C 4,C 3,H 9) -179.99 0.000000 -0.00 -179.99 45. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 0.00 0.00 47. D(H 11,C 5,C 4,H 10) 0.01 0.000000 -0.00 0.01 48. D(C 0,C 5,C 4,H 10) -180.00 0.000000 -0.00 -180.00 49. D(C 0,C 5,C 4,C 3) -0.00 -0.000000 0.00 -0.00 50. D(H 11,C 5,C 0,H 6) 0.00 0.000000 -0.00 0.00 51. D(H 11,C 5,C 0,C 1) 180.00 0.000000 -0.00 180.00 52. D(H 11,C 5,C 4,C 3) -180.00 0.000000 0.00 -180.00 53. D(C 4,C 5,C 0,H 6) -179.99 0.000000 -0.00 -179.99 54. D(C 4,C 5,C 0,C 1) 0.00 0.000000 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.677 %) Internal coordinates : 0.000 s ( 0.590 %) B/P matrices and projection : 0.000 s (10.813 %) Hessian update/contruction : 0.002 s (40.738 %) Making the step : 0.000 s ( 6.029 %) Converting the step to Cartesian: 0.000 s ( 0.743 %) Storing new data : 0.000 s ( 0.524 %) Checking convergence : 0.000 s ( 0.590 %) Final printing : 0.002 s (39.253 %) Total time : 0.005 s Time for energy+gradient : 4.063 s Time for complete geometry iter : 4.759 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.035077 0.948208 -0.040351 C 0.303803 1.371641 -0.012444 C 1.338130 0.422572 0.027940 C 1.035417 -0.948595 0.040365 C -0.303728 -1.371156 0.012439 C -1.338736 -0.422829 -0.027951 H -1.847009 1.691191 -0.071921 H 0.542969 2.446138 -0.022103 H 2.387798 0.754371 0.049812 H 1.847612 -1.691052 0.071934 H -0.542928 -2.445788 0.022098 H -2.388253 -0.754700 -0.049818 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.956012 1.791854 -0.076252 1 C 6.0000 0 12.011 0.574105 2.592026 -0.023516 2 C 6.0000 0 12.011 2.528700 0.798545 0.052799 3 C 6.0000 0 12.011 1.956654 -1.792585 0.076279 4 C 6.0000 0 12.011 -0.573963 -2.591109 0.023506 5 C 6.0000 0 12.011 -2.529844 -0.799032 -0.052819 6 H 1.0000 0 1.008 -3.490341 3.195887 -0.135911 7 H 1.0000 0 1.008 1.026062 4.622531 -0.041768 8 H 1.0000 0 1.008 4.512285 1.425554 0.094131 9 H 1.0000 0 1.008 3.491482 -3.195625 0.135936 10 H 1.0000 0 1.008 -1.025985 -4.621870 0.041759 11 H 1.0000 0 1.008 -4.513143 -1.426176 -0.094142 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.404519595337 0.00000000 0.00000000 C 2 1 0 1.404349003436 119.92898927 0.00000000 C 3 2 1 1.404239520154 120.09090252 0.00000000 C 4 3 2 1.404509358360 119.94292029 0.00000000 C 1 2 3 1.404316967852 120.01890409 0.00000000 H 1 2 3 1.101023369345 120.00652986 179.99394814 H 2 1 3 1.100834645911 120.07918936 180.00545198 H 3 2 1 1.101077655453 119.93729804 179.99947636 H 4 3 2 1.100863553598 119.98389830 179.99392921 H 5 4 3 1.100974059725 120.04222342 179.99825554 H 6 1 2 1.100955034246 120.01649688 179.99945121 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.654157384913 0.00000000 0.00000000 C 2 1 0 2.653835012940 119.92898927 0.00000000 C 3 2 1 2.653628119520 120.09090252 0.00000000 C 4 3 2 2.654138039830 119.94292029 0.00000000 C 1 2 3 2.653774474460 120.01890409 0.00000000 H 1 2 3 2.080632635110 120.00652986 179.99394814 H 2 1 3 2.080275999504 120.07918936 180.00545198 H 3 2 1 2.080735220987 119.93729804 179.99947636 H 4 3 2 2.080330627117 119.98389830 179.99392921 H 5 4 3 2.080539453432 120.04222342 179.99825554 H 6 1 2 2.080503500486 120.01649688 179.99945121 ************************************************************ * 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 ... 12 Number of basis functions ... 114 Number of shells ... 54 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 ... 360 # of shells in Aux-J ... 120 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 = 54 => 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 ... 1485 Shell pairs after pre-screening ... 1467 Total number of primitive shell pairs ... 5349 Primitive shell pairs kept ... 4140 la=0 lb=0: 456 shell pairs la=1 lb=0: 534 shell pairs la=1 lb=1: 168 shell pairs la=2 lb=0: 180 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 114 fit in memory :Max Core in MB = 4096.00 MB in use = 5.31 MB left = 4090.69 MB needed = 0.20 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.844283910812 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.356e-04 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 ... 55598 Total number of batches ... 876 Average number of points per batch ... 63 Average number of grid points per atom ... 4633 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: 15.3 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: 7.7 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 -231.7741884985897798 0.00e+00 1.93e-04 1.42e-03 2.97e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -231.7741893511905289 -8.53e-07 4.90e-05 2.95e-04 4.02e-05 0.0 3 -231.7741893384397542 1.28e-08 2.32e-05 1.06e-04 4.74e-05 0.0 4 -231.7741894022688882 -6.38e-08 1.68e-05 7.53e-05 2.26e-05 0.0 5 -231.7741893934847610 8.78e-09 1.00e-05 4.14e-05 2.56e-05 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -231.77418940971594 Eh -6306.89633 eV Components: Nuclear Repulsion : 201.84428391081181 Eh 5492.46220 eV Electronic Energy : -433.61847332052776 Eh -11799.35853 eV One Electron Energy: -710.72842266974419 Eh -19339.90360 eV Two Electron Energy: 277.10994934921644 Eh 7540.54508 eV Virial components: Potential Energy : -460.85545975485456 Eh -12540.51461 eV Kinetic Energy : 229.08127034513865 Eh 6233.61828 eV Virial Ratio : 2.01175530003182 DFT components: N(Alpha) : 20.999999835998 electrons N(Beta) : 20.999999835998 electrons N(Total) : 41.999999671995 electrons E(X) : -32.981377511828 Eh E(C) : -1.378612803639 Eh E(XC) : -34.359990315467 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.7841e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1418e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0027e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6534e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.5601e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4955e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 0.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 7.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.010723154 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -231.784912563236 ------------------------- -------------------- ************************************************************ * 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 : -0.000192505 0.000176352 -0.000007503 2 C : 0.000056533 0.000255170 -0.000002312 3 C : 0.000248828 0.000078582 0.000005194 4 C : 0.000192624 -0.000176444 0.000007508 5 C : -0.000056510 -0.000255016 0.000002310 6 C : -0.000248977 -0.000078653 -0.000005196 7 H : -0.000078823 0.000072177 -0.000003071 8 H : 0.000023169 0.000104387 -0.000000944 9 H : 0.000101914 0.000032196 0.000002127 10 H : 0.000078852 -0.000072169 0.000003071 11 H : -0.000023170 -0.000104369 0.000000944 12 H : -0.000101933 -0.000032213 -0.000002127 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 ... 0.0006913498 RMS gradient ... 0.0001152250 MAX gradient ... 0.0002551697 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000007270 -0.000272636 0.000005273 2 C : 0.000183639 0.000468524 -0.000001324 3 C : -0.000409476 -0.000234653 -0.000007466 4 C : 0.000372673 -0.000079888 0.000009198 5 C : -0.000064700 0.000065741 -0.000003511 6 C : -0.000091661 0.000013974 -0.000002016 7 H : -0.000022853 -0.000003172 0.000002151 8 H : 0.000064931 -0.000070918 0.000004400 9 H : 0.000015932 0.000035542 -0.000001096 10 H : 0.000013936 0.000086536 -0.000003600 11 H : -0.000077121 0.000023793 -0.000004035 12 H : 0.000021970 -0.000032843 0.000002024 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000325123 0.0000352107 0.0002649082 Norm of the Cartesian gradient ... 0.0008602464 RMS gradient ... 0.0001433744 MAX gradient ... 0.0004685239 ------- TIMINGS ------- Total SCF gradient time .... 0.279 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.015 sec ( 5.6%) RI-J Coulomb gradient .... 0.079 sec ( 28.2%) XC gradient .... 0.148 sec ( 53.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 27.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 12 Number of internal coordinates .... 54 Current Energy .... -231.784912563 Eh Current gradient norm .... 0.000860246 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 .... 0.999997696 Lowest eigenvalues of augmented Hessian: -0.000001140 0.025677627 0.026469907 0.027468622 0.029162687 Length of the computed step .... 0.002146629 The final length of the internal step .... 0.002146629 Converting the step to Cartesian space: Initial RMS(Int)= 0.0002921192 Transforming coordinates: Iter 0: RMS(Cart)= 0.0004784289 RMS(Int)= 0.0002921221 done Storing new coordinates .... done The predicted energy change is .... -0.000000570 Previously predicted energy change .... -0.000003421 Actually observed energy change .... -0.000004189 Ratio of predicted to observed change .... 1.224408529 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000041890 0.0000050000 YES RMS gradient 0.0000767701 0.0001000000 YES MAX gradient 0.0002575401 0.0003000000 YES RMS step 0.0002921192 0.0020000000 YES MAX step 0.0009732422 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.06 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4045 0.000147 -0.0003 1.4043 2. B(C 2,C 1) 1.4043 -0.000021 0.0000 1.4044 3. B(C 3,C 2) 1.4042 -0.000090 0.0000 1.4043 4. B(C 4,C 3) 1.4045 0.000146 -0.0002 1.4043 5. B(C 5,C 4) 1.4043 -0.000019 -0.0000 1.4043 6. B(C 5,C 0) 1.4043 -0.000023 -0.0001 1.4043 7. B(H 6,C 0) 1.1010 0.000015 -0.0000 1.1010 8. B(H 7,C 1) 1.1008 -0.000055 0.0001 1.1009 9. B(H 8,C 2) 1.1011 0.000026 -0.0000 1.1010 10. B(H 9,C 3) 1.1009 -0.000048 0.0000 1.1009 11. B(H 10,C 4) 1.1010 -0.000006 -0.0000 1.1010 12. B(H 11,C 5) 1.1010 -0.000011 0.0000 1.1010 13. A(C 1,C 0,C 5) 120.02 0.000081 -0.01 120.00 14. A(C 1,C 0,H 6) 120.01 -0.000029 0.01 120.01 15. A(C 5,C 0,H 6) 119.97 -0.000051 0.01 119.98 16. A(C 2,C 1,H 7) 119.99 0.000018 0.02 120.01 17. A(C 0,C 1,C 2) 119.93 -0.000214 0.04 119.97 18. A(C 0,C 1,H 7) 120.08 0.000197 -0.06 120.02 19. A(C 3,C 2,H 8) 119.97 -0.000106 0.02 119.99 20. A(C 1,C 2,H 8) 119.94 -0.000152 0.03 119.97 21. A(C 1,C 2,C 3) 120.09 0.000258 -0.05 120.04 22. A(C 4,C 3,H 9) 120.07 0.000145 -0.04 120.03 23. A(C 2,C 3,H 9) 119.98 0.000007 0.01 120.00 24. A(C 2,C 3,C 4) 119.94 -0.000152 0.03 119.97 25. A(C 3,C 4,H 10) 120.04 0.000075 -0.02 120.02 26. A(C 3,C 4,C 5) 120.01 0.000032 -0.01 120.00 27. A(C 5,C 4,H 10) 119.95 -0.000107 0.03 119.98 28. A(C 0,C 5,C 4) 120.01 -0.000005 -0.00 120.01 29. A(C 4,C 5,H 11) 119.97 -0.000030 0.01 119.98 30. A(C 0,C 5,H 11) 120.02 0.000034 -0.01 120.01 31. D(H 7,C 1,C 0,C 5) -180.00 0.000000 -0.00 -180.00 32. D(H 7,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00 33. D(C 2,C 1,C 0,H 6) 179.99 -0.000000 0.00 179.99 34. D(C 2,C 1,C 0,C 5) -0.00 -0.000000 0.00 -0.00 35. D(H 8,C 2,C 1,C 0) 180.00 -0.000000 -0.00 180.00 36. D(C 3,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 37. D(C 3,C 2,C 1,H 7) 180.00 0.000000 0.00 180.00 38. D(H 8,C 2,C 1,H 7) -0.01 -0.000000 0.00 -0.01 39. D(H 9,C 3,C 2,H 8) -0.00 -0.000000 0.00 -0.00 40. D(H 9,C 3,C 2,C 1) 179.99 -0.000000 0.00 179.99 41. D(C 4,C 3,C 2,H 8) -180.00 0.000000 -0.00 -180.00 42. D(C 4,C 3,C 2,C 1) -0.00 -0.000000 0.00 -0.00 43. D(H 10,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00 44. D(C 5,C 4,C 3,H 9) -179.99 0.000000 -0.00 -179.99 45. D(C 5,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 46. D(H 10,C 4,C 3,H 9) 0.00 -0.000000 -0.00 0.00 47. D(H 11,C 5,C 4,H 10) 0.01 0.000000 -0.00 0.01 48. D(C 0,C 5,C 4,H 10) -180.00 0.000000 -0.00 -180.00 49. D(C 0,C 5,C 4,C 3) -0.00 0.000000 -0.00 -0.00 50. D(H 11,C 5,C 0,H 6) 0.00 0.000000 -0.00 0.00 51. D(H 11,C 5,C 0,C 1) 180.00 -0.000000 0.00 180.00 52. D(H 11,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00 53. D(C 4,C 5,C 0,H 6) -179.99 0.000000 -0.00 -179.99 54. D(C 4,C 5,C 0,C 1) 0.00 -0.000000 -0.00 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.440 %) Internal coordinates : 0.000 s ( 0.330 %) B/P matrices and projection : 0.000 s ( 5.562 %) Hessian update/contruction : 0.000 s ( 3.078 %) Making the step : 0.000 s ( 4.287 %) Converting the step to Cartesian: 0.000 s ( 0.550 %) Storing new data : 0.000 s ( 0.374 %) Checking convergence : 0.000 s ( 0.418 %) Final printing : 0.004 s (84.942 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 6 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.035002 0.948265 -0.040349 C 0.303733 1.371281 -0.012440 C 1.338483 0.422672 0.027947 C 1.035210 -0.948418 0.040357 C -0.303661 -1.371038 0.012438 C -1.338657 -0.422717 -0.027950 H -1.846826 1.691330 -0.071919 H 0.542139 2.446011 -0.022122 H 2.388149 0.754313 0.049822 H 1.846954 -1.691431 0.071923 H -0.542289 -2.445787 0.022114 H -2.388234 -0.754482 -0.049821 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.955869 1.791960 -0.076249 1 C 6.0000 0 12.011 0.573973 2.591345 -0.023508 2 C 6.0000 0 12.011 2.529366 0.798734 0.052812 3 C 6.0000 0 12.011 1.956263 -1.792250 0.076263 4 C 6.0000 0 12.011 -0.573836 -2.590886 0.023505 5 C 6.0000 0 12.011 -2.529695 -0.798819 -0.052819 6 H 1.0000 0 1.008 -3.489996 3.196151 -0.135907 7 H 1.0000 0 1.008 1.024494 4.622291 -0.041804 8 H 1.0000 0 1.008 4.512948 1.425444 0.094149 9 H 1.0000 0 1.008 3.490238 -3.196342 0.135915 10 H 1.0000 0 1.008 -1.024778 -4.621867 0.041790 11 H 1.0000 0 1.008 -4.513108 -1.425764 -0.094148 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.404255274237 0.00000000 0.00000000 C 2 1 0 1.404349211216 119.96890161 0.00000000 C 3 2 1 1.404284456938 120.04244301 0.00000000 C 4 3 2 1.404266210375 119.97157126 0.00000000 C 1 2 3 1.404261491397 120.00485961 0.00000000 H 1 2 3 1.101000715495 120.01400469 179.99402231 H 2 1 3 1.100897814597 120.02350583 180.00537571 H 3 2 1 1.101028463808 119.97063554 179.99947660 H 4 3 2 1.100906183619 119.99817080 179.99401310 H 5 4 3 1.100963909018 120.01751654 179.99828788 H 6 1 2 1.100980369339 120.01069072 179.99946235 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.653657890422 0.00000000 0.00000000 C 2 1 0 2.653835405586 119.96890161 0.00000000 C 3 2 1 2.653713037735 120.04244301 0.00000000 C 4 3 2 2.653678556727 119.97157126 0.00000000 C 1 2 3 2.653669639152 120.00485961 0.00000000 H 1 2 3 2.080589825538 120.01400469 179.99402231 H 2 1 3 2.080395371020 120.02350583 180.00537571 H 3 2 1 2.080642262249 119.97063554 179.99947660 H 4 3 2 2.080411186180 119.99817080 179.99401310 H 5 4 3 2.080520271375 120.01751654 179.99828788 H 6 1 2 2.080551376875 120.01069072 179.99946235 --------------------- 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 --------------------------------- 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 ************************************************************ * 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 ... 12 Number of basis functions ... 114 Number of shells ... 54 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 ... 360 # of shells in Aux-J ... 120 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 = 54 => 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 ... 1485 Shell pairs after pre-screening ... 1467 Total number of primitive shell pairs ... 5349 Primitive shell pairs kept ... 4140 la=0 lb=0: 456 shell pairs la=1 lb=0: 534 shell pairs la=1 lb=1: 168 shell pairs la=2 lb=0: 180 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 21 shell pairs Checking whether 4 symmetric matrices of dimension 114 fit in memory :Max Core in MB = 4096.00 MB in use = 5.31 MB left = 4090.69 MB needed = 0.20 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.854830026454 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.354e-04 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 ... 55598 Total number of batches ... 876 Average number of points per batch ... 63 Average number of grid points per atom ... 4633 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: 15.3 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 360 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 42 Basis Dimension Dim .... 114 Nuclear Repulsion ENuc .... 201.8548300265 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: 7.7 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 -231.7741895655893529 0.00e+00 9.23e-05 3.50e-04 1.81e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -231.7741897749033626 -2.09e-07 2.21e-05 9.11e-05 1.59e-05 0.0 3 -231.7741897804149005 -5.51e-09 9.68e-06 6.19e-05 1.38e-05 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 3 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -231.77418978535505 Eh -6306.89634 eV Components: Nuclear Repulsion : 201.85483002645415 Eh 5492.74917 eV Electronic Energy : -433.62901981180920 Eh -11799.64551 eV One Electron Energy: -710.74938326320216 Eh -19340.47397 eV Two Electron Energy: 277.12036345139296 Eh 7540.82846 eV Virial components: Potential Energy : -460.85664050722141 Eh -12540.54674 eV Kinetic Energy : 229.08245072186634 Eh 6233.65040 eV Virial Ratio : 2.01175008847254 DFT components: N(Alpha) : 20.999999897930 electrons N(Beta) : 20.999999897930 electrons N(Total) : 41.999999795861 electrons E(X) : -32.981637101467 Eh E(C) : -1.378632245029 Eh E(XC) : -34.360269346497 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.5115e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1939e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.6774e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2027e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3779e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.1040e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.902689 -269.4659 1 2.0000 -9.902627 -269.4642 2 2.0000 -9.902622 -269.4640 3 2.0000 -9.902445 -269.4592 4 2.0000 -9.902432 -269.4589 5 2.0000 -9.902406 -269.4582 6 2.0000 -0.765733 -20.8367 7 2.0000 -0.664215 -18.0742 8 2.0000 -0.664167 -18.0729 9 2.0000 -0.534069 -14.5327 10 2.0000 -0.534016 -14.5313 11 2.0000 -0.465268 -12.6606 12 2.0000 -0.402485 -10.9522 13 2.0000 -0.395791 -10.7700 14 2.0000 -0.370539 -10.0829 15 2.0000 -0.370429 -10.0799 16 2.0000 -0.327066 -8.8999 17 2.0000 -0.299019 -8.1367 18 2.0000 -0.298956 -8.1350 19 2.0000 -0.228164 -6.2087 20 2.0000 -0.228125 -6.2076 21 0.0000 -0.038918 -1.0590 22 0.0000 -0.038895 -1.0584 23 0.0000 0.034570 0.9407 24 0.0000 0.077235 2.1017 25 0.0000 0.077248 2.1020 26 0.0000 0.102911 2.8003 27 0.0000 0.114887 3.1262 28 0.0000 0.114932 3.1275 29 0.0000 0.134516 3.6604 30 0.0000 0.248961 6.7746 31 0.0000 0.249041 6.7768 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.002647 1 C : 0.003121 2 C : 0.002631 3 C : 0.003101 4 C : 0.002787 5 C : 0.002975 6 H : -0.002852 7 H : -0.002895 8 H : -0.002855 9 H : -0.002895 10 H : -0.002883 11 H : -0.002881 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.171330 s : 3.171330 pz : 0.986785 p : 2.794588 px : 0.898639 py : 0.909165 dz2 : 0.002154 d : 0.031435 dxz : 0.003932 dyz : 0.004286 dx2y2 : 0.009185 dxy : 0.011878 1 C s : 3.171307 s : 3.171307 pz : 0.986878 p : 2.794143 px : 0.957038 py : 0.850226 dz2 : 0.002161 d : 0.031429 dxz : 0.005912 dyz : 0.002297 dx2y2 : 0.011408 dxy : 0.009651 2 C s : 3.171179 s : 3.171179 pz : 0.986798 p : 2.794760 px : 0.856139 py : 0.951824 dz2 : 0.002159 d : 0.031430 dxz : 0.002468 dyz : 0.005745 dx2y2 : 0.010995 dxy : 0.010064 3 C s : 3.171322 s : 3.171322 pz : 0.986779 p : 2.794146 px : 0.898419 py : 0.908949 dz2 : 0.002154 d : 0.031431 dxz : 0.003931 dyz : 0.004284 dx2y2 : 0.009186 dxy : 0.011875 4 C s : 3.171304 s : 3.171304 pz : 0.986804 p : 2.794478 px : 0.956989 py : 0.850685 dz2 : 0.002162 d : 0.031431 dxz : 0.005914 dyz : 0.002296 dx2y2 : 0.011408 dxy : 0.009651 5 C s : 3.171157 s : 3.171157 pz : 0.986827 p : 2.794438 px : 0.855761 py : 0.951850 dz2 : 0.002158 d : 0.031430 dxz : 0.002469 dyz : 0.005743 dx2y2 : 0.010993 dxy : 0.010067 6 H s : 0.980520 s : 0.980520 pz : 0.004916 p : 0.022332 px : 0.009168 py : 0.008248 7 H s : 0.980559 s : 0.980559 pz : 0.004911 p : 0.022336 px : 0.003978 py : 0.013447 8 H s : 0.980525 s : 0.980525 pz : 0.004912 p : 0.022331 px : 0.012982 py : 0.004436 9 H s : 0.980559 s : 0.980559 pz : 0.004918 p : 0.022335 px : 0.009169 py : 0.008249 10 H s : 0.980550 s : 0.980550 pz : 0.004909 p : 0.022333 px : 0.003980 py : 0.013444 11 H s : 0.980549 s : 0.980549 pz : 0.004913 p : 0.022332 px : 0.012983 py : 0.004436 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.031646 1 C : -0.031615 2 C : -0.031577 3 C : -0.031598 4 C : -0.031562 5 C : -0.031595 6 H : 0.031600 7 H : 0.031611 8 H : 0.031581 9 H : 0.031611 10 H : 0.031588 11 H : 0.031601 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.872055 s : 2.872055 pz : 0.969446 p : 3.073984 px : 1.050929 py : 1.053609 dz2 : 0.005642 d : 0.085607 dxz : 0.007965 dyz : 0.008805 dx2y2 : 0.028736 dxy : 0.034459 1 C s : 2.872048 s : 2.872048 pz : 0.969489 p : 3.073972 px : 1.065688 py : 1.038795 dz2 : 0.005656 d : 0.085595 dxz : 0.012692 dyz : 0.004065 dx2y2 : 0.033451 dxy : 0.029731 2 C s : 2.872075 s : 2.872075 pz : 0.969448 p : 3.073909 px : 1.040051 py : 1.064410 dz2 : 0.005649 d : 0.085592 dxz : 0.004475 dyz : 0.012288 dx2y2 : 0.032580 dxy : 0.030601 3 C s : 2.872035 s : 2.872035 pz : 0.969447 p : 3.073963 px : 1.050925 py : 1.053591 dz2 : 0.005642 d : 0.085600 dxz : 0.007963 dyz : 0.008802 dx2y2 : 0.028746 dxy : 0.034447 4 C s : 2.872062 s : 2.872062 pz : 0.969417 p : 3.073903 px : 1.065692 py : 1.038795 dz2 : 0.005656 d : 0.085596 dxz : 0.012697 dyz : 0.004063 dx2y2 : 0.033454 dxy : 0.029727 5 C s : 2.872056 s : 2.872056 pz : 0.969480 p : 3.073945 px : 1.040055 py : 1.064410 dz2 : 0.005650 d : 0.085594 dxz : 0.004477 dyz : 0.012283 dx2y2 : 0.032575 dxy : 0.030609 6 H s : 0.902313 s : 0.902313 pz : 0.013908 p : 0.066086 px : 0.027428 py : 0.024750 7 H s : 0.902286 s : 0.902286 pz : 0.013891 p : 0.066103 px : 0.012359 py : 0.039852 8 H s : 0.902339 s : 0.902339 pz : 0.013895 p : 0.066080 px : 0.038502 py : 0.013682 9 H s : 0.902289 s : 0.902289 pz : 0.013912 p : 0.066099 px : 0.027432 py : 0.024755 10 H s : 0.902321 s : 0.902321 pz : 0.013887 p : 0.066091 px : 0.012360 py : 0.039844 11 H s : 0.902313 s : 0.902313 pz : 0.013898 p : 0.066086 px : 0.038503 py : 0.013685 ***************************** * 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 5.9974 6.0000 0.0026 3.8537 3.8537 0.0000 1 C 5.9969 6.0000 0.0031 3.8535 3.8535 0.0000 2 C 5.9974 6.0000 0.0026 3.8540 3.8540 0.0000 3 C 5.9969 6.0000 0.0031 3.8534 3.8534 0.0000 4 C 5.9972 6.0000 0.0028 3.8538 3.8538 0.0000 5 C 5.9970 6.0000 0.0030 3.8538 3.8538 0.0000 6 H 1.0029 1.0000 -0.0029 0.9782 0.9782 0.0000 7 H 1.0029 1.0000 -0.0029 0.9782 0.9782 -0.0000 8 H 1.0029 1.0000 -0.0029 0.9781 0.9781 0.0000 9 H 1.0029 1.0000 -0.0029 0.9782 0.9782 0.0000 10 H 1.0029 1.0000 -0.0029 0.9782 0.9782 0.0000 11 H 1.0029 1.0000 -0.0029 0.9781 0.9781 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.3909 B( 0-C , 5-C ) : 1.3911 B( 0-C , 6-H ) : 0.9759 B( 1-C , 2-C ) : 1.3911 B( 1-C , 7-H ) : 0.9760 B( 2-C , 3-C ) : 1.3912 B( 2-C , 8-H ) : 0.9759 B( 3-C , 4-C ) : 1.3909 B( 3-C , 9-H ) : 0.9760 B( 4-C , 5-C ) : 1.3912 B( 4-C , 10-H ) : 0.9759 B( 5-C , 11-H ) : 0.9759 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.629 sec Sum of individual times .... 0.577 sec ( 91.8%) SCF preparation .... 0.413 sec ( 65.6%) Fock matrix formation .... 0.129 sec ( 20.4%) Startup .... 0.001 sec ( 0.9% of F) Split-RI-J .... 0.038 sec ( 29.8% of F) XC integration .... 0.111 sec ( 86.2% of F) Basis function eval. .... 0.034 sec ( 30.8% of XC) Density eval. .... 0.016 sec ( 14.7% of XC) XC-Functional eval. .... 0.007 sec ( 6.1% of XC) XC-Potential eval. .... 0.023 sec ( 21.1% 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 .... 0.014 sec ( 2.3%) Orbital Transformation .... 0.003 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.004 sec ( 0.7%) SOSCF solution .... 0.010 sec ( 1.5%) Finished LeanSCF after 0.6 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 -0.010723512 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -231.784913297149 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 12 Number of basis functions ... 114 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 ... 0.000028 0.000012 0.000001 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 : -231.7741897853550483 Eh Basis : AO X Y Z Electronic contribution: 0.000253814 -0.000130015 0.000008516 Nuclear contribution : -0.000184582 -0.000078327 -0.000003744 ----------------------------------------- Total Dipole Moment : 0.000069231 -0.000208342 0.000004772 ----------------------------------------- Magnitude (a.u.) : 0.000219596 Magnitude (Debye) : 0.000558168 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.187269 0.187187 0.093614 Rotational constants in MHz : 5614.194283 5611.720565 2806.478577 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000220 -0.000003 -0.000000 x,y,z [Debye]: -0.000558 -0.000008 -0.000000 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 5.8 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 26.419 sec (= 0.440 min) Startup calculation ... 6.521 sec (= 0.109 min) 24.7 % SCF iterations ... 13.137 sec (= 0.219 min) 49.7 % Property calculations ... 0.716 sec (= 0.012 min) 2.7 % SCF Gradient evaluation ... 6.012 sec (= 0.100 min) 22.8 % Geometry relaxation ... 0.033 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 31 seconds 469 msec