***************** * 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 Jun 11 11:58:34 2026 * Host name: algochem-pc1 * Process ID: 50537 * Working dir.: /home/kilian/NMRProject/TMS *********************************** *************************************** 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 .... 51 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 .... 70 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,Si 0) 1.8876 0.436566 2. B(H 2,C 1) 1.0957 0.352596 3. B(H 3,C 1) 1.0957 0.352596 4. B(H 4,C 1) 1.0957 0.352596 5. B(C 5,Si 0) 1.8876 0.436566 6. B(H 6,C 5) 1.0957 0.352596 7. B(H 7,C 5) 1.0957 0.352596 8. B(H 8,C 5) 1.0957 0.352596 9. B(C 9,Si 0) 1.8876 0.436566 10. B(H 10,C 9) 1.0957 0.352596 11. B(H 11,C 9) 1.0957 0.352596 12. B(H 12,C 9) 1.0957 0.352596 13. B(C 13,Si 0) 1.8876 0.436566 14. B(H 14,C 13) 1.0957 0.352596 15. B(H 15,C 13) 1.0957 0.352596 16. B(H 16,C 13) 1.0957 0.352596 17. A(C 9,Si 0,C 13) 109.4712 0.446418 18. A(C 5,Si 0,C 13) 109.4712 0.446418 19. A(C 1,Si 0,C 5) 109.4712 0.446418 20. A(C 1,Si 0,C 9) 109.4712 0.446418 21. A(C 5,Si 0,C 9) 109.4712 0.446418 22. A(C 1,Si 0,C 13) 109.4712 0.446418 23. A(H 2,C 1,H 3) 107.5317 0.288924 24. A(Si 0,C 1,H 2) 111.3473 0.356314 25. A(H 3,C 1,H 4) 107.5317 0.288924 26. A(H 2,C 1,H 4) 107.5317 0.288924 27. A(Si 0,C 1,H 4) 111.3473 0.356314 28. A(Si 0,C 1,H 3) 111.3473 0.356314 29. A(H 7,C 5,H 8) 107.5317 0.288924 30. A(H 6,C 5,H 8) 107.5317 0.288924 31. A(Si 0,C 5,H 8) 111.3473 0.356314 32. A(H 6,C 5,H 7) 107.5317 0.288924 33. A(Si 0,C 5,H 7) 111.3473 0.356314 34. A(Si 0,C 5,H 6) 111.3473 0.356314 35. A(H 11,C 9,H 12) 107.5317 0.288924 36. A(H 10,C 9,H 12) 107.5317 0.288924 37. A(Si 0,C 9,H 12) 111.3473 0.356314 38. A(H 10,C 9,H 11) 107.5317 0.288924 39. A(Si 0,C 9,H 11) 111.3473 0.356314 40. A(Si 0,C 9,H 10) 111.3473 0.356314 41. A(H 15,C 13,H 16) 107.5317 0.288924 42. A(H 14,C 13,H 16) 107.5317 0.288924 43. A(Si 0,C 13,H 16) 111.3473 0.356314 44. A(H 14,C 13,H 15) 107.5317 0.288924 45. A(Si 0,C 13,H 15) 111.3473 0.356314 46. A(Si 0,C 13,H 14) 111.3473 0.356314 47. D(H 3,C 1,Si 0,C 13) 180.0000 0.010000 48. D(H 3,C 1,Si 0,C 5) 60.0000 0.010000 49. D(H 2,C 1,Si 0,C 13) -60.0000 0.010000 50. D(H 2,C 1,Si 0,C 5) 180.0000 0.010000 51. D(H 3,C 1,Si 0,C 9) -60.0000 0.010000 52. D(H 2,C 1,Si 0,C 9) 60.0000 0.010000 53. D(H 6,C 5,Si 0,C 1) 60.0000 0.010000 54. D(H 7,C 5,Si 0,C 13) 60.0000 0.010000 55. D(H 7,C 5,Si 0,C 9) -60.0000 0.010000 56. D(H 7,C 5,Si 0,C 1) 180.0000 0.010000 57. D(H 6,C 5,Si 0,C 13) -60.0000 0.010000 58. D(H 6,C 5,Si 0,C 9) 180.0000 0.010000 59. D(H 10,C 9,Si 0,C 13) -60.0000 0.010000 60. D(H 10,C 9,Si 0,C 5) 60.0000 0.010000 61. D(H 10,C 9,Si 0,C 1) 180.0000 0.010000 62. D(H 11,C 9,Si 0,C 13) 60.0000 0.010000 63. D(H 11,C 9,Si 0,C 5) 180.0000 0.010000 64. D(H 11,C 9,Si 0,C 1) -60.0000 0.010000 65. D(H 15,C 13,Si 0,C 9) 180.0000 0.010000 66. D(H 15,C 13,Si 0,C 5) 60.0000 0.010000 67. D(H 15,C 13,Si 0,C 1) -60.0000 0.010000 68. D(H 14,C 13,Si 0,C 9) 60.0000 0.010000 69. D(H 14,C 13,Si 0,C 5) -60.0000 0.010000 70. D(H 14,C 13,Si 0,C 1) 180.0000 0.010000 ----------------------------------------------------------------- Number of atoms .... 17 Number of degrees of freedom .... 70 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Si 0.000000 0.000000 0.000000 C 1.089797 1.089797 1.089797 H 1.736724 1.736724 0.486804 H 1.736724 0.486804 1.736724 H 0.486804 1.736724 1.736724 C -1.089797 -1.089797 1.089797 H -1.736724 -0.486804 1.736724 H -1.736724 -1.736724 0.486804 H -0.486804 -1.736724 1.736724 C 1.089797 -1.089797 -1.089797 H 0.486804 -1.736724 -1.736724 H 1.736724 -0.486804 -1.736724 H 1.736724 -1.736724 -0.486804 C -1.089797 1.089797 -1.089797 H -1.736724 0.486804 -1.736724 H -1.736724 1.736724 -0.486804 H -0.486804 1.736724 -1.736724 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Si 14.0000 0 28.086 0.000000 0.000000 0.000000 1 C 6.0000 0 12.011 2.059418 2.059418 2.059418 2 H 1.0000 0 1.008 3.281933 3.281933 0.919926 3 H 1.0000 0 1.008 3.281933 0.919926 3.281933 4 H 1.0000 0 1.008 0.919926 3.281933 3.281933 5 C 6.0000 0 12.011 -2.059418 -2.059418 2.059418 6 H 1.0000 0 1.008 -3.281933 -0.919926 3.281933 7 H 1.0000 0 1.008 -3.281933 -3.281933 0.919926 8 H 1.0000 0 1.008 -0.919926 -3.281933 3.281933 9 C 6.0000 0 12.011 2.059418 -2.059418 -2.059418 10 H 1.0000 0 1.008 0.919926 -3.281933 -3.281933 11 H 1.0000 0 1.008 3.281933 -0.919926 -3.281933 12 H 1.0000 0 1.008 3.281933 -3.281933 -0.919926 13 C 6.0000 0 12.011 -2.059418 2.059418 -2.059418 14 H 1.0000 0 1.008 -3.281933 0.919926 -3.281933 15 H 1.0000 0 1.008 -3.281933 3.281933 -0.919926 16 H 1.0000 0 1.008 -0.919926 3.281933 -3.281933 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.887583773936 0.00000000 0.00000000 H 2 1 0 1.095732469496 111.34729835 0.00000000 H 2 1 3 1.095732469496 111.34729835 240.00000000 H 2 1 3 1.095732469496 111.34729835 120.00000000 C 1 2 3 1.887583773936 109.47122063 180.00000085 H 6 1 2 1.095732469496 111.34729835 60.00000000 H 6 1 2 1.095732469496 111.34729835 180.00000085 H 6 1 2 1.095732469496 111.34729835 300.00000000 C 1 2 3 1.887583773936 109.47122063 60.00000000 H 10 1 2 1.095732469496 111.34729835 180.00000000 H 10 1 2 1.095732469496 111.34729835 300.00000000 H 10 1 2 1.095732469496 111.34729835 60.00000000 C 1 2 3 1.887583773936 109.47122063 300.00000000 H 14 1 2 1.095732469496 111.34729835 180.00000000 H 14 1 2 1.095732469496 111.34729835 300.00000000 H 14 1 2 1.095732469496 111.34729835 60.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.567016387573 0.00000000 0.00000000 H 2 1 0 2.070634283392 111.34729835 0.00000000 H 2 1 3 2.070634283392 111.34729835 240.00000000 H 2 1 3 2.070634283392 111.34729835 120.00000000 C 1 2 3 3.567016387573 109.47122063 180.00000085 H 6 1 2 2.070634283392 111.34729835 60.00000000 H 6 1 2 2.070634283392 111.34729835 180.00000085 H 6 1 2 2.070634283392 111.34729835 300.00000000 C 1 2 3 3.567016387573 109.47122063 60.00000000 H 10 1 2 2.070634283392 111.34729835 180.00000000 H 10 1 2 2.070634283392 111.34729835 300.00000000 H 10 1 2 2.070634283392 111.34729835 60.00000000 C 1 2 3 3.567016387573 109.47122063 300.00000000 H 14 1 2 2.070634283392 111.34729835 180.00000000 H 14 1 2 2.070634283392 111.34729835 300.00000000 H 14 1 2 2.070634283392 111.34729835 60.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type Si : 10s7p1d contracted to 4s3p1d pattern {5311/511/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type Si : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 ************************************************************ * 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 ... 17 Number of basis functions ... 134 Number of shells ... 68 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 ... 379 # of shells in Aux-J ... 137 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 = 68 => 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 ... 2346 Shell pairs after pre-screening ... 2318 Total number of primitive shell pairs ... 8112 Primitive shell pairs kept ... 6068 la=0 lb=0: 810 shell pairs la=1 lb=0: 908 shell pairs la=1 lb=1: 270 shell pairs la=2 lb=0: 200 shell pairs la=2 lb=1: 115 shell pairs la=2 lb=2: 15 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.24 MB left = 4089.76 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 245.034416113287 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.858e-03 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 70084 Total number of batches ... 1101 Average number of points per batch ... 63 Average number of grid points per atom ... 4123 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: 18.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 379 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 50 Basis Dimension Dim .... 134 Nuclear Repulsion ENuc .... 245.0344161133 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 = 49.996307111 EX = -44.209532108 EC = -1.653774182 EX+EC = -45.863306290 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 8.7 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 *** 1 -448.3076715515697970 0.00e+00 1.37e-02 9.20e-02 1.87e-01 0.700 0.1 2 -448.4465851736849800 -1.39e-01 9.77e-03 5.26e-02 8.75e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -448.4938191575969313 -4.72e-02 3.73e-03 1.80e-02 2.30e-02 0.700 0.1 4 -448.5205230987446612 -2.67e-02 5.05e-03 2.20e-02 5.79e-03 0.000 0.1 5 -448.5814120211808813 -6.09e-02 1.68e-03 6.84e-03 9.42e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -448.5822573918119360 -8.45e-04 6.48e-04 2.22e-03 2.45e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -448.5823309050571197 -7.35e-05 4.63e-04 1.59e-03 4.58e-04 0.1 8 -448.5823304530837277 4.52e-07 1.37e-04 9.09e-04 4.16e-04 0.1 9 -448.5823377388676363 -7.29e-06 4.62e-05 2.76e-04 4.60e-05 0.1 10 -448.5823378106363180 -7.18e-08 1.51e-05 2.56e-04 5.49e-05 0.1 11 -448.5823378416748710 -3.10e-08 9.36e-06 7.73e-05 1.48e-05 0.0 12 -448.5823378392118457 2.46e-09 2.66e-06 1.42e-05 2.67e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -448.58233785052403 Eh -12206.54598 eV Components: Nuclear Repulsion : 245.03441611328660 Eh 6667.72544 eV Electronic Energy : -693.61675396381065 Eh -18874.27142 eV One Electron Energy: -1100.82113147189261 Eh -29954.86586 eV Two Electron Energy: 407.20437750808196 Eh 11080.59444 eV Virial components: Potential Energy : -894.20757231655364 Eh -24332.62509 eV Kinetic Energy : 445.62523446602961 Eh 12126.07911 eV Virial Ratio : 2.00663585263083 DFT components: N(Alpha) : 25.000464017730 electrons N(Beta) : 25.000464017730 electrons N(Total) : 50.000928035461 electrons E(X) : -45.017506359020 Eh E(C) : -1.675749163896 Eh E(XC) : -46.693255522916 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.4630e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4225e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6641e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4473e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.6713e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.6274e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -65.375614 -1778.9609 1 2.0000 -9.869484 -268.5623 2 2.0000 -9.869484 -268.5623 3 2.0000 -9.869484 -268.5623 4 2.0000 -9.869431 -268.5609 5 2.0000 -5.027859 -136.8150 6 2.0000 -3.442200 -93.6670 7 2.0000 -3.442200 -93.6670 8 2.0000 -3.442200 -93.6670 9 2.0000 -0.640814 -17.4374 10 2.0000 -0.598831 -16.2950 11 2.0000 -0.598831 -16.2950 12 2.0000 -0.598831 -16.2950 13 2.0000 -0.403484 -10.9794 14 2.0000 -0.362203 -9.8561 15 2.0000 -0.362203 -9.8561 16 2.0000 -0.362203 -9.8561 17 2.0000 -0.346881 -9.4391 18 2.0000 -0.346881 -9.4391 19 2.0000 -0.329601 -8.9689 20 2.0000 -0.329601 -8.9689 21 2.0000 -0.329601 -8.9689 22 2.0000 -0.254579 -6.9274 23 2.0000 -0.254579 -6.9274 24 2.0000 -0.254579 -6.9274 25 0.0000 0.025334 0.6894 26 0.0000 0.068867 1.8740 27 0.0000 0.068867 1.8740 28 0.0000 0.068867 1.8740 29 0.0000 0.085725 2.3327 30 0.0000 0.085725 2.3327 31 0.0000 0.085725 2.3327 32 0.0000 0.111816 3.0427 33 0.0000 0.111816 3.0427 34 0.0000 0.139965 3.8086 35 0.0000 0.139965 3.8086 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 Si: 0.327454 1 C : -0.226100 2 H : 0.048079 3 H : 0.048079 4 H : 0.048079 5 C : -0.226100 6 H : 0.048079 7 H : 0.048079 8 H : 0.048079 9 C : -0.226100 10 H : 0.048079 11 H : 0.048079 12 H : 0.048079 13 C : -0.226100 14 H : 0.048079 15 H : 0.048079 16 H : 0.048079 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 Sis : 5.148052 s : 5.148052 pz : 2.742766 p : 8.228299 px : 2.742766 py : 2.742766 dz2 : 0.031540 d : 0.296195 dxz : 0.077705 dyz : 0.077705 dx2y2 : 0.031540 dxy : 0.077705 1 C s : 3.102906 s : 3.102906 pz : 1.036151 p : 3.108453 px : 1.036151 py : 1.036151 dz2 : 0.000332 d : 0.014740 dxz : 0.004692 dyz : 0.004692 dx2y2 : 0.000332 dxy : 0.004692 2 H s : 0.926711 s : 0.926711 pz : 0.008493 p : 0.025210 px : 0.008358 py : 0.008358 3 H s : 0.926711 s : 0.926711 pz : 0.008358 p : 0.025210 px : 0.008358 py : 0.008493 4 H s : 0.926711 s : 0.926711 pz : 0.008358 p : 0.025210 px : 0.008493 py : 0.008358 5 C s : 3.102906 s : 3.102906 pz : 1.036151 p : 3.108453 px : 1.036151 py : 1.036151 dz2 : 0.000332 d : 0.014740 dxz : 0.004692 dyz : 0.004692 dx2y2 : 0.000332 dxy : 0.004692 6 H s : 0.926711 s : 0.926711 pz : 0.008358 p : 0.025210 px : 0.008358 py : 0.008493 7 H s : 0.926711 s : 0.926711 pz : 0.008493 p : 0.025210 px : 0.008358 py : 0.008358 8 H s : 0.926711 s : 0.926711 pz : 0.008358 p : 0.025210 px : 0.008493 py : 0.008358 9 C s : 3.102906 s : 3.102906 pz : 1.036151 p : 3.108453 px : 1.036151 py : 1.036151 dz2 : 0.000332 d : 0.014740 dxz : 0.004692 dyz : 0.004692 dx2y2 : 0.000332 dxy : 0.004692 10 H s : 0.926711 s : 0.926711 pz : 0.008358 p : 0.025210 px : 0.008493 py : 0.008358 11 H s : 0.926711 s : 0.926711 pz : 0.008358 p : 0.025210 px : 0.008358 py : 0.008493 12 H s : 0.926711 s : 0.926711 pz : 0.008493 p : 0.025210 px : 0.008358 py : 0.008358 13 C s : 3.102906 s : 3.102906 pz : 1.036151 p : 3.108453 px : 1.036151 py : 1.036151 dz2 : 0.000332 d : 0.014740 dxz : 0.004692 dyz : 0.004692 dx2y2 : 0.000332 dxy : 0.004692 14 H s : 0.926711 s : 0.926711 pz : 0.008358 p : 0.025210 px : 0.008358 py : 0.008493 15 H s : 0.926711 s : 0.926711 pz : 0.008493 p : 0.025210 px : 0.008358 py : 0.008358 16 H s : 0.926711 s : 0.926711 pz : 0.008358 p : 0.025210 px : 0.008493 py : 0.008358 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 Si: 0.604226 1 C : -0.257212 2 H : 0.035385 3 H : 0.035385 4 H : 0.035385 5 C : -0.257211 6 H : 0.035385 7 H : 0.035385 8 H : 0.035385 9 C : -0.257211 10 H : 0.035385 11 H : 0.035385 12 H : 0.035385 13 C : -0.257211 14 H : 0.035385 15 H : 0.035385 16 H : 0.035385 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 Sis : 4.821594 s : 4.821594 pz : 2.714737 p : 8.144211 px : 2.714737 py : 2.714737 dz2 : 0.037715 d : 0.429970 dxz : 0.118180 dyz : 0.118180 dx2y2 : 0.037715 dxy : 0.118180 1 C s : 2.890472 s : 2.890472 pz : 1.107691 p : 3.323074 px : 1.107691 py : 1.107691 dz2 : 0.000649 d : 0.043666 dxz : 0.014123 dyz : 0.014123 dx2y2 : 0.000649 dxy : 0.014123 2 H s : 0.894118 s : 0.894118 pz : 0.022751 p : 0.070497 px : 0.023873 py : 0.023873 3 H s : 0.894118 s : 0.894118 pz : 0.023873 p : 0.070497 px : 0.023873 py : 0.022751 4 H s : 0.894118 s : 0.894118 pz : 0.023873 p : 0.070497 px : 0.022751 py : 0.023873 5 C s : 2.890472 s : 2.890472 pz : 1.107691 p : 3.323074 px : 1.107691 py : 1.107691 dz2 : 0.000649 d : 0.043666 dxz : 0.014123 dyz : 0.014123 dx2y2 : 0.000649 dxy : 0.014123 6 H s : 0.894118 s : 0.894118 pz : 0.023873 p : 0.070497 px : 0.023873 py : 0.022751 7 H s : 0.894118 s : 0.894118 pz : 0.022751 p : 0.070497 px : 0.023873 py : 0.023873 8 H s : 0.894118 s : 0.894118 pz : 0.023873 p : 0.070497 px : 0.022751 py : 0.023873 9 C s : 2.890472 s : 2.890472 pz : 1.107691 p : 3.323074 px : 1.107691 py : 1.107691 dz2 : 0.000649 d : 0.043666 dxz : 0.014123 dyz : 0.014123 dx2y2 : 0.000649 dxy : 0.014123 10 H s : 0.894118 s : 0.894118 pz : 0.023873 p : 0.070497 px : 0.022751 py : 0.023873 11 H s : 0.894118 s : 0.894118 pz : 0.023873 p : 0.070497 px : 0.023873 py : 0.022751 12 H s : 0.894118 s : 0.894118 pz : 0.022751 p : 0.070497 px : 0.023873 py : 0.023873 13 C s : 2.890472 s : 2.890472 pz : 1.107691 p : 3.323074 px : 1.107691 py : 1.107691 dz2 : 0.000649 d : 0.043666 dxz : 0.014123 dyz : 0.014123 dx2y2 : 0.000649 dxy : 0.014123 14 H s : 0.894118 s : 0.894118 pz : 0.023873 p : 0.070497 px : 0.023873 py : 0.022751 15 H s : 0.894118 s : 0.894118 pz : 0.022751 p : 0.070497 px : 0.023873 py : 0.023873 16 H s : 0.894118 s : 0.894118 pz : 0.023873 p : 0.070497 px : 0.022751 py : 0.023873 ***************************** * 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 Si 13.6725 14.0000 0.3275 4.3462 4.3462 0.0000 1 C 6.2261 6.0000 -0.2261 3.8827 3.8827 0.0000 2 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000 3 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000 4 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000 5 C 6.2261 6.0000 -0.2261 3.8827 3.8827 -0.0000 6 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000 7 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000 8 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000 9 C 6.2261 6.0000 -0.2261 3.8827 3.8827 0.0000 10 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000 11 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000 12 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000 13 C 6.2261 6.0000 -0.2261 3.8827 3.8827 -0.0000 14 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000 15 H 0.9519 1.0000 0.0481 0.9846 0.9846 -0.0000 16 H 0.9519 1.0000 0.0481 0.9846 0.9846 0.0000 Mayer bond orders larger than 0.100000 B( 0-Si, 1-C ) : 1.0187 B( 0-Si, 5-C ) : 1.0187 B( 0-Si, 9-C ) : 1.0187 B( 0-Si, 13-C ) : 1.0187 B( 1-C , 2-H ) : 0.9533 B( 1-C , 3-H ) : 0.9533 B( 1-C , 4-H ) : 0.9533 B( 5-C , 6-H ) : 0.9533 B( 5-C , 7-H ) : 0.9533 B( 5-C , 8-H ) : 0.9533 B( 9-C , 10-H ) : 0.9533 B( 9-C , 11-H ) : 0.9533 B( 9-C , 12-H ) : 0.9533 B( 13-C , 14-H ) : 0.9533 B( 13-C , 15-H ) : 0.9533 B( 13-C , 16-H ) : 0.9533 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.252 sec Sum of individual times .... 1.190 sec ( 95.0%) SCF preparation .... 0.420 sec ( 33.6%) Fock matrix formation .... 0.670 sec ( 53.5%) Startup .... 0.002 sec ( 0.3% of F) Split-RI-J .... 0.189 sec ( 28.2% of F) XC integration .... 0.483 sec ( 72.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.135 sec ( 27.9% of XC) Density eval. .... 0.063 sec ( 13.0% of XC) XC-Functional eval. .... 0.029 sec ( 6.0% of XC) XC-Potential eval. .... 0.080 sec ( 16.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.012 sec ( 1.0%) Total Energy calculation .... 0.007 sec ( 0.6%) Population analysis .... 0.005 sec ( 0.4%) Orbital Transformation .... 0.007 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.042 sec ( 3.4%) SOSCF solution .... 0.026 sec ( 2.1%) Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.013003412 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -448.595341262540 ------------------------- -------------------- ************************************************************ * 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 Si : 0.000000000 -0.000000000 0.000000000 2 C : 0.000288077 0.000288077 0.000288077 3 H : 0.000074427 0.000074427 0.000075576 4 H : 0.000074427 0.000075576 0.000074427 5 H : 0.000075576 0.000074427 0.000074427 6 C : -0.000288077 -0.000288077 0.000288077 7 H : -0.000074427 -0.000075576 0.000074427 8 H : -0.000074427 -0.000074427 0.000075576 9 H : -0.000075576 -0.000074427 0.000074427 10 C : 0.000288077 -0.000288077 -0.000288077 11 H : 0.000075576 -0.000074427 -0.000074427 12 H : 0.000074427 -0.000075576 -0.000074427 13 H : 0.000074427 -0.000074427 -0.000075576 14 C : -0.000288077 0.000288077 -0.000288077 15 H : -0.000074427 0.000075576 -0.000074427 16 H : -0.000074427 0.000074427 -0.000075576 17 H : -0.000075576 0.000074427 -0.000074427 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 ... 0.0010942312 RMS gradient ... 0.0001532230 MAX gradient ... 0.0002880767 ------------------ CARTESIAN GRADIENT ------------------ 1 Si : -0.000000002 -0.000000001 -0.000000002 2 C : 0.003525283 0.003525282 0.003525284 3 H : -0.005262334 -0.005262333 0.005319760 4 H : -0.005262333 0.005319760 -0.005262333 5 H : 0.005319761 -0.005262332 -0.005262333 6 C : -0.003525281 -0.003525283 0.003525280 7 H : 0.005262335 -0.005319759 -0.005262334 8 H : 0.005262333 0.005262333 0.005319761 9 H : -0.005319760 0.005262332 -0.005262333 10 C : 0.003525280 -0.003525283 -0.003525282 11 H : 0.005319759 0.005262333 0.005262333 12 H : -0.005262333 -0.005319758 0.005262333 13 H : -0.005262332 0.005262333 -0.005319759 14 C : -0.003525282 0.003525281 -0.003525282 15 H : 0.005262334 0.005319760 0.005262334 16 H : 0.005262333 -0.005262332 -0.005319760 17 H : -0.005319759 -0.005262332 0.005262333 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000015 0.0000000036 0.0000000006 Norm of the Cartesian gradient ... 0.0339608751 RMS gradient ... 0.0047554737 MAX gradient ... 0.0053197614 ------- TIMINGS ------- Total SCF gradient time .... 0.336 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.021 sec ( 6.1%) RI-J Coulomb gradient .... 0.086 sec ( 25.6%) XC gradient .... 0.194 sec ( 57.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.6 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 .... 17 Number of internal coordinates .... 70 Current Energy .... -448.595341263 Eh Current gradient norm .... 0.033960875 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 .... 0.995956001 Lowest eigenvalues of augmented Hessian: -0.002906672 0.010000000 0.010000000 0.010000000 0.010000000 Length of the computed step .... 0.090207127 The final length of the internal step .... 0.090207127 Converting the step to Cartesian space: Initial RMS(Int)= 0.0107818139 Transforming coordinates: Iter 0: RMS(Cart)= 0.0139045683 RMS(Int)= 2.1241316776 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0038535898 0.0001000000 NO MAX gradient 0.0091413462 0.0003000000 NO RMS step 0.0107818139 0.0020000000 NO MAX step 0.0257138637 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0136 Max(Angles) 0.06 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,Si 0) 1.8876 -0.002909 0.0035 1.8911 2. B(H 2,C 1) 1.0957 -0.009141 0.0136 1.1093 3. B(H 3,C 1) 1.0957 -0.009141 0.0136 1.1093 4. B(H 4,C 1) 1.0957 -0.009141 0.0136 1.1093 5. B(C 5,Si 0) 1.8876 -0.002909 0.0035 1.8911 6. B(H 6,C 5) 1.0957 -0.009141 0.0136 1.1093 7. B(H 7,C 5) 1.0957 -0.009141 0.0136 1.1093 8. B(H 8,C 5) 1.0957 -0.009141 0.0136 1.1093 9. B(C 9,Si 0) 1.8876 -0.002909 0.0035 1.8911 10. B(H 10,C 9) 1.0957 -0.009141 0.0136 1.1093 11. B(H 11,C 9) 1.0957 -0.009141 0.0136 1.1093 12. B(H 12,C 9) 1.0957 -0.009141 0.0136 1.1093 13. B(C 13,Si 0) 1.8876 -0.002909 0.0035 1.8911 14. B(H 14,C 13) 1.0957 -0.009141 0.0136 1.1093 15. B(H 15,C 13) 1.0957 -0.009141 0.0136 1.1093 16. B(H 16,C 13) 1.0957 -0.009141 0.0136 1.1093 17. A(C 9,Si 0,C 13) 109.47 0.000000 -0.00 109.47 18. A(C 5,Si 0,C 13) 109.47 0.000000 -0.00 109.47 19. A(C 1,Si 0,C 5) 109.47 0.000000 -0.00 109.47 20. A(C 1,Si 0,C 9) 109.47 0.000000 -0.00 109.47 21. A(C 5,Si 0,C 9) 109.47 -0.000000 0.00 109.47 22. A(C 1,Si 0,C 13) 109.47 -0.000000 0.00 109.47 23. A(H 2,C 1,H 3) 107.53 -0.000358 0.06 107.60 24. A(Si 0,C 1,H 2) 111.35 0.000335 -0.06 111.29 25. A(H 3,C 1,H 4) 107.53 -0.000358 0.06 107.60 26. A(H 2,C 1,H 4) 107.53 -0.000358 0.06 107.60 27. A(Si 0,C 1,H 4) 111.35 0.000335 -0.06 111.29 28. A(Si 0,C 1,H 3) 111.35 0.000335 -0.06 111.29 29. A(H 7,C 5,H 8) 107.53 -0.000358 0.06 107.60 30. A(H 6,C 5,H 8) 107.53 -0.000358 0.06 107.60 31. A(Si 0,C 5,H 8) 111.35 0.000335 -0.06 111.29 32. A(H 6,C 5,H 7) 107.53 -0.000358 0.06 107.60 33. A(Si 0,C 5,H 7) 111.35 0.000335 -0.06 111.29 34. A(Si 0,C 5,H 6) 111.35 0.000335 -0.06 111.29 35. A(H 11,C 9,H 12) 107.53 -0.000358 0.06 107.60 36. A(H 10,C 9,H 12) 107.53 -0.000358 0.06 107.60 37. A(Si 0,C 9,H 12) 111.35 0.000335 -0.06 111.29 38. A(H 10,C 9,H 11) 107.53 -0.000358 0.06 107.60 39. A(Si 0,C 9,H 11) 111.35 0.000335 -0.06 111.29 40. A(Si 0,C 9,H 10) 111.35 0.000335 -0.06 111.29 41. A(H 15,C 13,H 16) 107.53 -0.000358 0.06 107.60 42. A(H 14,C 13,H 16) 107.53 -0.000358 0.06 107.60 43. A(Si 0,C 13,H 16) 111.35 0.000335 -0.06 111.29 44. A(H 14,C 13,H 15) 107.53 -0.000358 0.06 107.60 45. A(Si 0,C 13,H 15) 111.35 0.000335 -0.06 111.29 46. A(Si 0,C 13,H 14) 111.35 0.000335 -0.06 111.29 47. D(H 3,C 1,Si 0,C 13) 180.00 0.000000 0.00 180.00 48. D(H 3,C 1,Si 0,C 5) 60.00 -0.000000 0.00 60.00 49. D(H 2,C 1,Si 0,C 13) -60.00 0.000000 0.00 -60.00 50. D(H 2,C 1,Si 0,C 5) 180.00 -0.000000 0.00 180.00 51. D(H 3,C 1,Si 0,C 9) -60.00 0.000000 0.00 -60.00 52. D(H 2,C 1,Si 0,C 9) 60.00 0.000000 0.00 60.00 53. D(H 6,C 5,Si 0,C 1) 60.00 -0.000000 0.00 60.00 54. D(H 7,C 5,Si 0,C 13) 60.00 -0.000000 0.00 60.00 55. D(H 7,C 5,Si 0,C 9) -60.00 -0.000000 0.00 -60.00 56. D(H 7,C 5,Si 0,C 1) 180.00 -0.000000 0.00 180.00 57. D(H 6,C 5,Si 0,C 13) -60.00 -0.000000 0.00 -60.00 58. D(H 6,C 5,Si 0,C 9) 180.00 -0.000000 0.00 180.00 59. D(H 10,C 9,Si 0,C 13) -60.00 -0.000000 0.00 -60.00 60. D(H 10,C 9,Si 0,C 5) 60.00 0.000000 0.00 60.00 61. D(H 10,C 9,Si 0,C 1) 180.00 -0.000000 0.00 180.00 62. D(H 11,C 9,Si 0,C 13) 60.00 -0.000000 0.00 60.00 63. D(H 11,C 9,Si 0,C 5) 180.00 0.000000 0.00 180.00 64. D(H 11,C 9,Si 0,C 1) -60.00 -0.000000 0.00 -60.00 65. D(H 15,C 13,Si 0,C 9) 180.00 -0.000000 0.00 180.00 66. D(H 15,C 13,Si 0,C 5) 60.00 0.000000 0.00 60.00 67. D(H 15,C 13,Si 0,C 1) -60.00 -0.000000 0.00 -60.00 68. D(H 14,C 13,Si 0,C 9) 60.00 -0.000000 0.00 60.00 69. D(H 14,C 13,Si 0,C 5) -60.00 0.000000 0.00 -60.00 70. D(H 14,C 13,Si 0,C 1) 180.00 -0.000000 0.00 180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 3.823 %) Internal coordinates : 0.000 s ( 1.511 %) B/P matrices and projection : 0.002 s (40.359 %) Hessian update/contruction : 0.001 s (12.910 %) Making the step : 0.001 s (33.396 %) Converting the step to Cartesian: 0.000 s ( 1.156 %) Storing new data : 0.000 s ( 0.802 %) Checking convergence : 0.000 s ( 0.566 %) Final printing : 0.000 s ( 5.452 %) Total time : 0.004 s Time for energy+gradient : 4.422 s Time for complete geometry iter : 5.093 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Si 0.000000 -0.000000 0.000000 C 1.091819 1.091819 1.091819 H 1.746332 1.746332 0.480377 H 1.746332 0.480377 1.746332 H 0.480377 1.746332 1.746332 C -1.091819 -1.091819 1.091819 H -1.746332 -0.480377 1.746332 H -1.746332 -1.746332 0.480377 H -0.480377 -1.746332 1.746332 C 1.091819 -1.091819 -1.091819 H 0.480377 -1.746332 -1.746332 H 1.746332 -0.480377 -1.746332 H 1.746332 -1.746332 -0.480377 C -1.091819 1.091819 -1.091819 H -1.746332 0.480377 -1.746332 H -1.746332 1.746332 -0.480377 H -0.480377 1.746332 -1.746332 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Si 14.0000 0 28.086 0.000000 -0.000000 0.000000 1 C 6.0000 0 12.011 2.063240 2.063240 2.063240 2 H 1.0000 0 1.008 3.300089 3.300089 0.907781 3 H 1.0000 0 1.008 3.300089 0.907781 3.300089 4 H 1.0000 0 1.008 0.907781 3.300089 3.300089 5 C 6.0000 0 12.011 -2.063240 -2.063240 2.063240 6 H 1.0000 0 1.008 -3.300089 -0.907781 3.300089 7 H 1.0000 0 1.008 -3.300089 -3.300089 0.907781 8 H 1.0000 0 1.008 -0.907781 -3.300089 3.300089 9 C 6.0000 0 12.011 2.063240 -2.063240 -2.063240 10 H 1.0000 0 1.008 0.907781 -3.300089 -3.300089 11 H 1.0000 0 1.008 3.300089 -0.907781 -3.300089 12 H 1.0000 0 1.008 3.300089 -3.300089 -0.907781 13 C 6.0000 0 12.011 -2.063240 2.063240 -2.063240 14 H 1.0000 0 1.008 -3.300089 0.907781 -3.300089 15 H 1.0000 0 1.008 -3.300089 3.300089 -0.907781 16 H 1.0000 0 1.008 -0.907781 3.300089 -3.300089 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.891086786041 0.00000000 0.00000000 H 2 1 0 1.109339658953 111.28782750 0.00000000 H 2 1 3 1.109339659020 111.28782739 240.00000002 H 2 1 3 1.109339658878 111.28782707 120.00000028 C 1 2 3 1.891086791119 109.47122058 180.00000085 H 6 1 2 1.109339660100 111.28782793 60.00000097 H 6 1 2 1.109339658715 111.28782716 180.00000148 H 6 1 2 1.109339657522 111.28782727 300.00000085 C 1 2 3 1.891086791719 109.47122063 60.00000049 H 10 1 2 1.109339657941 111.28782738 180.00000000 H 10 1 2 1.109339657256 111.28782778 300.00000077 H 10 1 2 1.109339656406 111.28782745 60.00000102 C 1 2 3 1.891086790319 109.47122064 300.00000054 H 14 1 2 1.109339659846 111.28782755 180.00000000 H 14 1 2 1.109339657410 111.28782737 300.00000039 H 14 1 2 1.109339657119 111.28782742 60.00000042 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.573636121094 0.00000000 0.00000000 H 2 1 0 2.096348144918 111.28782750 0.00000000 H 2 1 3 2.096348145046 111.28782739 240.00000002 H 2 1 3 2.096348144778 111.28782707 120.00000028 C 1 2 3 3.573636130690 109.47122058 180.00000085 H 6 1 2 2.096348147086 111.28782793 60.00000097 H 6 1 2 2.096348144469 111.28782716 180.00000148 H 6 1 2 2.096348142214 111.28782727 300.00000085 C 1 2 3 3.573636131824 109.47122063 60.00000049 H 10 1 2 2.096348143006 111.28782738 180.00000000 H 10 1 2 2.096348141712 111.28782778 300.00000077 H 10 1 2 2.096348140106 111.28782745 60.00000102 C 1 2 3 3.573636129179 109.47122064 300.00000054 H 14 1 2 2.096348146606 111.28782755 180.00000000 H 14 1 2 2.096348142002 111.28782737 300.00000039 H 14 1 2 2.096348141453 111.28782742 60.00000042 ************************************************************ * 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 ... 17 Number of basis functions ... 134 Number of shells ... 68 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 ... 379 # of shells in Aux-J ... 137 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 = 68 => 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 ... 2346 Shell pairs after pre-screening ... 2318 Total number of primitive shell pairs ... 8112 Primitive shell pairs kept ... 6068 la=0 lb=0: 810 shell pairs la=1 lb=0: 908 shell pairs la=1 lb=1: 270 shell pairs la=2 lb=0: 200 shell pairs la=2 lb=1: 115 shell pairs la=2 lb=2: 15 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.38 MB left = 4089.62 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 244.013949972306 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.888e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 70108 Total number of batches ... 1103 Average number of points per batch ... 63 Average number of grid points per atom ... 4124 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: 18.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.8 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 -448.5836044916811716 0.00e+00 3.60e-04 2.32e-03 3.61e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -448.5837004098624448 -9.59e-05 9.66e-04 6.14e-03 2.16e-03 0.1 *** Restarting incremental Fock matrix formation *** 3 -448.5838587036951139 -1.58e-04 6.19e-04 3.72e-03 7.77e-04 0.1 4 -448.5838305162405959 2.82e-05 3.77e-04 2.15e-03 1.23e-03 0.1 5 -448.5838833115183206 -5.28e-05 3.79e-05 5.25e-04 6.60e-05 0.1 6 -448.5838832967896224 1.47e-08 2.32e-05 3.94e-04 1.02e-04 0.0 7 -448.5838834070223129 -1.10e-07 3.26e-06 5.25e-05 5.40e-06 0.1 8 -448.5838833962689023 1.08e-08 9.65e-07 1.43e-05 2.36e-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 : -448.58388340559304 Eh -12206.58804 eV Components: Nuclear Repulsion : 244.01394997230554 Eh 6639.95715 eV Electronic Energy : -692.59783337789861 Eh -18846.54519 eV One Electron Energy: -1098.82986752995043 Eh -29900.68082 eV Two Electron Energy: 406.23203415205182 Eh 11054.13563 eV Virial components: Potential Energy : -893.99997207763818 Eh -24326.97600 eV Kinetic Energy : 445.41608867204508 Eh 12120.38796 eV Virial Ratio : 2.00711198992159 DFT components: N(Alpha) : 25.000468291512 electrons N(Beta) : 25.000468291512 electrons N(Total) : 50.000936583024 electrons E(X) : -44.960939473362 Eh E(C) : -1.672745964793 Eh E(XC) : -46.633685438154 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0753e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4251e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.6491e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1558e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3574e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3330e-06 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: 8.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.012969698 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -448.596853103982 ------------------------- -------------------- ************************************************************ * 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 Si : -0.000000000 -0.000000000 -0.000000000 2 C : 0.000288789 0.000288789 0.000288789 3 H : 0.000071033 0.000071033 0.000078900 4 H : 0.000071033 0.000078900 0.000071033 5 H : 0.000078900 0.000071033 0.000071033 6 C : -0.000288789 -0.000288789 0.000288789 7 H : -0.000071033 -0.000078900 0.000071033 8 H : -0.000071033 -0.000071033 0.000078900 9 H : -0.000078900 -0.000071033 0.000071033 10 C : 0.000288789 -0.000288789 -0.000288789 11 H : 0.000078900 -0.000071033 -0.000071033 12 H : 0.000071033 -0.000078900 -0.000071033 13 H : 0.000071033 -0.000071033 -0.000078900 14 C : -0.000288789 0.000288789 -0.000288789 15 H : -0.000071033 0.000078900 -0.000071033 16 H : -0.000071033 0.000071033 -0.000078900 17 H : -0.000078900 0.000071033 -0.000071033 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 ... 0.0010938868 RMS gradient ... 0.0001531748 MAX gradient ... 0.0002887889 ------------------ CARTESIAN GRADIENT ------------------ 1 Si : 0.000000001 0.000000001 0.000000003 2 C : -0.000731955 -0.000731956 -0.000731957 3 H : -0.000199046 -0.000199047 0.000216597 4 H : -0.000199047 0.000216596 -0.000199047 5 H : 0.000216596 -0.000199047 -0.000199047 6 C : 0.000731957 0.000731953 -0.000731956 7 H : 0.000199045 -0.000216597 -0.000199046 8 H : 0.000199047 0.000199047 0.000216597 9 H : -0.000216598 0.000199046 -0.000199046 10 C : -0.000731953 0.000731957 0.000731955 11 H : 0.000216598 0.000199047 0.000199047 12 H : -0.000199047 -0.000216599 0.000199047 13 H : -0.000199048 0.000199048 -0.000216597 14 C : 0.000731955 -0.000731952 0.000731955 15 H : 0.000199046 0.000216597 0.000199047 16 H : 0.000199047 -0.000199047 -0.000216599 17 H : -0.000216598 -0.000199048 0.000199048 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000036 0.0000000007 0.0000000041 Norm of the Cartesian gradient ... 0.0028183228 RMS gradient ... 0.0003946441 MAX gradient ... 0.0007319574 ------- TIMINGS ------- Total SCF gradient time .... 0.314 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.013 sec ( 4.3%) RI-J Coulomb gradient .... 0.077 sec ( 24.7%) XC gradient .... 0.194 sec ( 62.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.6 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 .... 17 Number of internal coordinates .... 70 Current Energy .... -448.596853104 Eh Current gradient norm .... 0.002818323 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 .... 0.999960739 Lowest eigenvalues of augmented Hessian: -0.000029816 0.010000000 0.010000000 0.010000000 0.010000000 Length of the computed step .... 0.008861560 The final length of the internal step .... 0.008861560 Converting the step to Cartesian space: Initial RMS(Int)= 0.0010591590 Transforming coordinates: Iter 0: RMS(Cart)= 0.0023595386 RMS(Int)= 1.0620526852 done Storing new coordinates .... done The predicted energy change is .... -0.000014909 Previously predicted energy change .... -0.001465162 Actually observed energy change .... -0.001511841 Ratio of predicted to observed change .... 1.031859517 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0015118414 0.0000050000 NO RMS gradient 0.0004059360 0.0001000000 NO MAX gradient 0.0015821472 0.0003000000 NO RMS step 0.0010591590 0.0020000000 YES MAX step 0.0038701383 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0020 Max(Angles) 0.01 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,Si 0) 1.8911 -0.001582 0.0020 1.8931 2. B(H 2,C 1) 1.1093 -0.000354 0.0007 1.1100 3. B(H 3,C 1) 1.1093 -0.000354 0.0007 1.1100 4. B(H 4,C 1) 1.1093 -0.000354 0.0007 1.1100 5. B(C 5,Si 0) 1.8911 -0.001582 0.0020 1.8931 6. B(H 6,C 5) 1.1093 -0.000354 0.0007 1.1100 7. B(H 7,C 5) 1.1093 -0.000354 0.0007 1.1100 8. B(H 8,C 5) 1.1093 -0.000354 0.0007 1.1100 9. B(C 9,Si 0) 1.8911 -0.001582 0.0020 1.8931 10. B(H 10,C 9) 1.1093 -0.000354 0.0007 1.1100 11. B(H 11,C 9) 1.1093 -0.000354 0.0007 1.1100 12. B(H 12,C 9) 1.1093 -0.000354 0.0007 1.1100 13. B(C 13,Si 0) 1.8911 -0.001582 0.0020 1.8931 14. B(H 14,C 13) 1.1093 -0.000354 0.0007 1.1100 15. B(H 15,C 13) 1.1093 -0.000354 0.0007 1.1100 16. B(H 16,C 13) 1.1093 -0.000354 0.0007 1.1100 17. A(C 9,Si 0,C 13) 109.47 0.000000 0.00 109.47 18. A(C 5,Si 0,C 13) 109.47 -0.000000 -0.00 109.47 19. A(C 1,Si 0,C 5) 109.47 0.000000 -0.00 109.47 20. A(C 1,Si 0,C 9) 109.47 -0.000000 0.00 109.47 21. A(C 5,Si 0,C 9) 109.47 -0.000000 0.00 109.47 22. A(C 1,Si 0,C 13) 109.47 0.000000 -0.00 109.47 23. A(H 2,C 1,H 3) 107.60 -0.000027 0.01 107.60 24. A(Si 0,C 1,H 2) 111.29 0.000025 -0.01 111.28 25. A(H 3,C 1,H 4) 107.60 -0.000027 0.01 107.60 26. A(H 2,C 1,H 4) 107.60 -0.000027 0.01 107.60 27. A(Si 0,C 1,H 4) 111.29 0.000025 -0.01 111.28 28. A(Si 0,C 1,H 3) 111.29 0.000025 -0.01 111.28 29. A(H 7,C 5,H 8) 107.60 -0.000027 0.01 107.60 30. A(H 6,C 5,H 8) 107.60 -0.000027 0.01 107.60 31. A(Si 0,C 5,H 8) 111.29 0.000025 -0.01 111.28 32. A(H 6,C 5,H 7) 107.60 -0.000027 0.01 107.60 33. A(Si 0,C 5,H 7) 111.29 0.000025 -0.01 111.28 34. A(Si 0,C 5,H 6) 111.29 0.000025 -0.01 111.28 35. A(H 11,C 9,H 12) 107.60 -0.000027 0.01 107.60 36. A(H 10,C 9,H 12) 107.60 -0.000027 0.01 107.60 37. A(Si 0,C 9,H 12) 111.29 0.000025 -0.01 111.28 38. A(H 10,C 9,H 11) 107.60 -0.000027 0.01 107.60 39. A(Si 0,C 9,H 11) 111.29 0.000025 -0.01 111.28 40. A(Si 0,C 9,H 10) 111.29 0.000025 -0.01 111.28 41. A(H 15,C 13,H 16) 107.60 -0.000027 0.01 107.60 42. A(H 14,C 13,H 16) 107.60 -0.000027 0.01 107.60 43. A(Si 0,C 13,H 16) 111.29 0.000025 -0.01 111.28 44. A(H 14,C 13,H 15) 107.60 -0.000027 0.01 107.60 45. A(Si 0,C 13,H 15) 111.29 0.000025 -0.01 111.28 46. A(Si 0,C 13,H 14) 111.29 0.000025 -0.01 111.28 47. D(H 3,C 1,Si 0,C 13) -180.00 0.000000 0.00 -180.00 48. D(H 3,C 1,Si 0,C 5) 60.00 -0.000000 0.00 60.00 49. D(H 2,C 1,Si 0,C 13) -60.00 0.000000 0.00 -60.00 50. D(H 2,C 1,Si 0,C 5) -180.00 -0.000000 0.00 -180.00 51. D(H 3,C 1,Si 0,C 9) -60.00 0.000000 0.00 -60.00 52. D(H 2,C 1,Si 0,C 9) 60.00 -0.000000 0.00 60.00 53. D(H 6,C 5,Si 0,C 1) 60.00 0.000000 -0.00 60.00 54. D(H 7,C 5,Si 0,C 13) 60.00 -0.000000 -0.00 60.00 55. D(H 7,C 5,Si 0,C 9) -60.00 -0.000000 -0.00 -60.00 56. D(H 7,C 5,Si 0,C 1) -180.00 0.000000 -0.00 -180.00 57. D(H 6,C 5,Si 0,C 13) -60.00 0.000000 -0.00 -60.00 58. D(H 6,C 5,Si 0,C 9) -180.00 -0.000000 -0.00 -180.00 59. D(H 10,C 9,Si 0,C 13) -60.00 -0.000000 -0.00 -60.00 60. D(H 10,C 9,Si 0,C 5) 60.00 -0.000000 -0.00 60.00 61. D(H 10,C 9,Si 0,C 1) -180.00 0.000000 -0.00 -180.00 62. D(H 11,C 9,Si 0,C 13) 60.00 0.000000 -0.00 60.00 63. D(H 11,C 9,Si 0,C 5) -180.00 0.000000 -0.00 -180.00 64. D(H 11,C 9,Si 0,C 1) -60.00 0.000000 -0.00 -60.00 65. D(H 15,C 13,Si 0,C 9) -180.00 0.000000 -0.00 -180.00 66. D(H 15,C 13,Si 0,C 5) 60.00 0.000000 -0.00 60.00 67. D(H 15,C 13,Si 0,C 1) -60.00 -0.000000 -0.00 -60.00 68. D(H 14,C 13,Si 0,C 9) 60.00 0.000000 -0.00 60.00 69. D(H 14,C 13,Si 0,C 5) -60.00 0.000000 -0.00 -60.00 70. D(H 14,C 13,Si 0,C 1) -180.00 -0.000000 -0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.533 %) Internal coordinates : 0.000 s ( 0.300 %) B/P matrices and projection : 0.001 s (22.950 %) Hessian update/contruction : 0.003 s (58.300 %) Making the step : 0.001 s ( 8.450 %) Converting the step to Cartesian: 0.000 s ( 1.150 %) Storing new data : 0.000 s ( 0.650 %) Checking convergence : 0.000 s ( 0.917 %) Final printing : 0.000 s ( 6.733 %) Total time : 0.006 s Time for energy+gradient : 3.606 s Time for complete geometry iter : 4.223 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Si 0.000000 -0.000000 -0.000000 C 1.093002 1.093002 1.093002 H 1.747862 1.747862 0.481115 H 1.747862 0.481115 1.747862 H 0.481115 1.747862 1.747862 C -1.093002 -1.093002 1.093002 H -1.747862 -0.481115 1.747862 H -1.747862 -1.747862 0.481115 H -0.481115 -1.747862 1.747862 C 1.093002 -1.093002 -1.093002 H 0.481115 -1.747862 -1.747862 H 1.747862 -0.481115 -1.747862 H 1.747862 -1.747862 -0.481115 C -1.093002 1.093002 -1.093002 H -1.747862 0.481115 -1.747862 H -1.747862 1.747862 -0.481115 H -0.481115 1.747862 -1.747862 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000 1 C 6.0000 0 12.011 2.065474 2.065474 2.065474 2 H 1.0000 0 1.008 3.302981 3.302981 0.909176 3 H 1.0000 0 1.008 3.302981 0.909176 3.302981 4 H 1.0000 0 1.008 0.909176 3.302981 3.302981 5 C 6.0000 0 12.011 -2.065474 -2.065474 2.065474 6 H 1.0000 0 1.008 -3.302981 -0.909176 3.302981 7 H 1.0000 0 1.008 -3.302981 -3.302981 0.909176 8 H 1.0000 0 1.008 -0.909176 -3.302981 3.302981 9 C 6.0000 0 12.011 2.065474 -2.065474 -2.065474 10 H 1.0000 0 1.008 0.909176 -3.302981 -3.302981 11 H 1.0000 0 1.008 3.302981 -0.909176 -3.302981 12 H 1.0000 0 1.008 3.302981 -3.302981 -0.909176 13 C 6.0000 0 12.011 -2.065474 2.065474 -2.065474 14 H 1.0000 0 1.008 -3.302981 0.909176 -3.302981 15 H 1.0000 0 1.008 -3.302981 3.302981 -0.909176 16 H 1.0000 0 1.008 -0.909176 3.302981 -3.302981 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.893134775044 0.00000000 0.00000000 H 2 1 0 1.109995081831 111.28267656 0.00000000 H 2 1 3 1.109995082889 111.28267697 239.99999994 H 2 1 3 1.109995082257 111.28267649 120.00000007 C 1 2 3 1.893134774354 109.47122020 180.00000171 H 6 1 2 1.109995080745 111.28267703 59.99999997 H 6 1 2 1.109995081904 111.28267662 180.00000000 H 6 1 2 1.109995080363 111.28267625 299.99999998 C 1 2 3 1.893134776847 109.47122110 60.00000094 H 10 1 2 1.109995081715 111.28267663 180.00000000 H 10 1 2 1.109995082700 111.28267664 299.99999998 H 10 1 2 1.109995081581 111.28267692 60.00000007 C 1 2 3 1.893134772910 109.47122054 300.00000076 H 14 1 2 1.109995082353 111.28267692 180.00000000 H 14 1 2 1.109995082488 111.28267617 300.00000019 H 14 1 2 1.109995083680 111.28267683 60.00000009 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.577506259435 0.00000000 0.00000000 H 2 1 0 2.097586714659 111.28267656 0.00000000 H 2 1 3 2.097586716660 111.28267697 239.99999994 H 2 1 3 2.097586715466 111.28267649 120.00000007 C 1 2 3 3.577506258132 109.47122020 180.00000171 H 6 1 2 2.097586712608 111.28267703 59.99999997 H 6 1 2 2.097586714799 111.28267662 180.00000000 H 6 1 2 2.097586711887 111.28267625 299.99999998 C 1 2 3 3.577506262842 109.47122110 60.00000094 H 10 1 2 2.097586714442 111.28267663 180.00000000 H 10 1 2 2.097586716302 111.28267664 299.99999998 H 10 1 2 2.097586714188 111.28267692 60.00000007 C 1 2 3 3.577506255402 109.47122054 300.00000076 H 14 1 2 2.097586715646 111.28267692 180.00000000 H 14 1 2 2.097586715902 111.28267617 300.00000019 H 14 1 2 2.097586718154 111.28267683 60.00000009 ************************************************************ * 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 ... 17 Number of basis functions ... 134 Number of shells ... 68 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 ... 379 # of shells in Aux-J ... 137 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 = 68 => 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 ... 2346 Shell pairs after pre-screening ... 2318 Total number of primitive shell pairs ... 8112 Primitive shell pairs kept ... 6068 la=0 lb=0: 810 shell pairs la=1 lb=0: 908 shell pairs la=1 lb=1: 270 shell pairs la=2 lb=0: 200 shell pairs la=2 lb=1: 115 shell pairs la=2 lb=2: 15 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.38 MB left = 4089.62 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.779177691441 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.908e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 70108 Total number of batches ... 1101 Average number of points per batch ... 63 Average number of grid points per atom ... 4124 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: 18.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.8 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 -448.5839164965564123 0.00e+00 1.04e-04 6.00e-04 7.87e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -448.5839182518786856 -1.76e-06 5.58e-05 3.39e-04 7.46e-05 0.1 3 -448.5839181499380857 1.02e-07 2.95e-05 1.59e-04 9.30e-05 0.0 4 -448.5839184687106354 -3.19e-07 2.39e-06 2.08e-05 5.16e-06 0.1 5 -448.5839184782722668 -9.56e-09 5.09e-07 6.63e-06 9.46e-07 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -448.58391847966311 Eh -12206.58899 eV Components: Nuclear Repulsion : 243.77917769144139 Eh 6633.56867 eV Electronic Energy : -692.36309617110453 Eh -18840.15766 eV One Electron Energy: -1098.36000990771640 Eh -29887.89534 eV Two Electron Energy: 405.99691373661187 Eh 11047.73768 eV Virial components: Potential Energy : -893.98100234619142 Eh -24326.45981 eV Kinetic Energy : 445.39708386652831 Eh 12119.87081 eV Virial Ratio : 2.00715504148673 DFT components: N(Alpha) : 25.000465722465 electrons N(Beta) : 25.000465722465 electrons N(Total) : 50.000931444930 electrons E(X) : -44.956201308981 Eh E(C) : -1.672390750221 Eh E(XC) : -46.628592059202 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.5616e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6289e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.0935e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.3040e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.4646e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1948e-06 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: 8.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.012955721 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -448.596874200582 ------------------------- -------------------- ************************************************************ * 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 Si : 0.000000000 -0.000000000 -0.000000000 2 C : 0.000288168 0.000288168 0.000288168 3 H : 0.000070760 0.000070760 0.000079128 4 H : 0.000070760 0.000079128 0.000070760 5 H : 0.000079128 0.000070760 0.000070760 6 C : -0.000288168 -0.000288168 0.000288168 7 H : -0.000070760 -0.000079128 0.000070760 8 H : -0.000070760 -0.000070760 0.000079128 9 H : -0.000079128 -0.000070760 0.000070760 10 C : 0.000288168 -0.000288168 -0.000288168 11 H : 0.000079128 -0.000070760 -0.000070760 12 H : 0.000070760 -0.000079128 -0.000070760 13 H : 0.000070760 -0.000070760 -0.000079128 14 C : -0.000288168 0.000288168 -0.000288168 15 H : -0.000070760 0.000079128 -0.000070760 16 H : -0.000070760 0.000070760 -0.000079128 17 H : -0.000079128 0.000070760 -0.000070760 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 ... 0.0010916935 RMS gradient ... 0.0001528677 MAX gradient ... 0.0002881685 ------------------ CARTESIAN GRADIENT ------------------ 1 Si : -0.000000000 -0.000000001 0.000000001 2 C : -0.000590116 -0.000590116 -0.000590114 3 H : 0.000049882 0.000049880 -0.000000027 4 H : 0.000049882 -0.000000026 0.000049881 5 H : -0.000000026 0.000049882 0.000049882 6 C : 0.000590116 0.000590116 -0.000590115 7 H : -0.000049882 0.000000025 0.000049882 8 H : -0.000049883 -0.000049882 -0.000000026 9 H : 0.000000025 -0.000049880 0.000049880 10 C : -0.000590116 0.000590117 0.000590116 11 H : -0.000000026 -0.000049882 -0.000049881 12 H : 0.000049882 0.000000026 -0.000049882 13 H : 0.000049882 -0.000049881 0.000000026 14 C : 0.000590118 -0.000590116 0.000590115 15 H : -0.000049882 -0.000000025 -0.000049881 16 H : -0.000049882 0.000049881 0.000000026 17 H : 0.000000025 0.000049881 -0.000049882 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000000010 0.0000000001 0.0000000015 Norm of the Cartesian gradient ... 0.0020587762 RMS gradient ... 0.0002882863 MAX gradient ... 0.0005901178 ------- TIMINGS ------- Total SCF gradient time .... 0.325 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.018 sec ( 5.6%) RI-J Coulomb gradient .... 0.079 sec ( 24.3%) XC gradient .... 0.194 sec ( 59.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.6 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 .... 17 Number of internal coordinates .... 70 Current Energy .... -448.596874201 Eh Current gradient norm .... 0.002058776 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 .... 0.999966459 Lowest eigenvalues of augmented Hessian: -0.000013901 0.010000000 0.010000000 0.010000000 0.010000000 Length of the computed step .... 0.008190577 The final length of the internal step .... 0.008190577 Converting the step to Cartesian space: Initial RMS(Int)= 0.0009789612 Transforming coordinates: Iter 0: RMS(Cart)= 0.0021062389 RMS(Int)= 1.0620526017 done Storing new coordinates .... done The predicted energy change is .... -0.000006951 Previously predicted energy change .... -0.000014909 Actually observed energy change .... -0.000021097 Ratio of predicted to observed change .... 1.415029422 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000210966 0.0000050000 NO RMS gradient 0.0002057958 0.0001000000 NO MAX gradient 0.0008493620 0.0003000000 NO RMS step 0.0009789612 0.0020000000 YES MAX step 0.0040500743 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0021 Max(Angles) 0.01 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,Si 0) 1.8931 -0.000849 0.0021 1.8953 2. B(H 2,C 1) 1.1100 0.000059 0.0001 1.1101 3. B(H 3,C 1) 1.1100 0.000059 0.0001 1.1101 4. B(H 4,C 1) 1.1100 0.000059 0.0001 1.1101 5. B(C 5,Si 0) 1.8931 -0.000849 0.0021 1.8953 6. B(H 6,C 5) 1.1100 0.000059 0.0001 1.1101 7. B(H 7,C 5) 1.1100 0.000059 0.0001 1.1101 8. B(H 8,C 5) 1.1100 0.000059 0.0001 1.1101 9. B(C 9,Si 0) 1.8931 -0.000849 0.0021 1.8953 10. B(H 10,C 9) 1.1100 0.000059 0.0001 1.1101 11. B(H 11,C 9) 1.1100 0.000059 0.0001 1.1101 12. B(H 12,C 9) 1.1100 0.000059 0.0001 1.1101 13. B(C 13,Si 0) 1.8931 -0.000849 0.0021 1.8953 14. B(H 14,C 13) 1.1100 0.000059 0.0001 1.1101 15. B(H 15,C 13) 1.1100 0.000059 0.0001 1.1101 16. B(H 16,C 13) 1.1100 0.000059 0.0001 1.1101 17. A(C 9,Si 0,C 13) 109.47 0.000000 0.00 109.47 18. A(C 5,Si 0,C 13) 109.47 -0.000000 0.00 109.47 19. A(C 1,Si 0,C 5) 109.47 0.000000 -0.00 109.47 20. A(C 1,Si 0,C 9) 109.47 -0.000000 0.00 109.47 21. A(C 5,Si 0,C 9) 109.47 0.000000 -0.00 109.47 22. A(C 1,Si 0,C 13) 109.47 0.000000 -0.00 109.47 23. A(H 2,C 1,H 3) 107.60 -0.000041 0.01 107.61 24. A(Si 0,C 1,H 2) 111.28 0.000038 -0.01 111.27 25. A(H 3,C 1,H 4) 107.60 -0.000041 0.01 107.61 26. A(H 2,C 1,H 4) 107.60 -0.000041 0.01 107.61 27. A(Si 0,C 1,H 4) 111.28 0.000038 -0.01 111.27 28. A(Si 0,C 1,H 3) 111.28 0.000038 -0.01 111.27 29. A(H 7,C 5,H 8) 107.60 -0.000041 0.01 107.61 30. A(H 6,C 5,H 8) 107.60 -0.000041 0.01 107.61 31. A(Si 0,C 5,H 8) 111.28 0.000038 -0.01 111.27 32. A(H 6,C 5,H 7) 107.60 -0.000041 0.01 107.61 33. A(Si 0,C 5,H 7) 111.28 0.000038 -0.01 111.27 34. A(Si 0,C 5,H 6) 111.28 0.000038 -0.01 111.27 35. A(H 11,C 9,H 12) 107.60 -0.000041 0.01 107.61 36. A(H 10,C 9,H 12) 107.60 -0.000041 0.01 107.61 37. A(Si 0,C 9,H 12) 111.28 0.000038 -0.01 111.27 38. A(H 10,C 9,H 11) 107.60 -0.000041 0.01 107.61 39. A(Si 0,C 9,H 11) 111.28 0.000038 -0.01 111.27 40. A(Si 0,C 9,H 10) 111.28 0.000038 -0.01 111.27 41. A(H 15,C 13,H 16) 107.60 -0.000041 0.01 107.61 42. A(H 14,C 13,H 16) 107.60 -0.000041 0.01 107.61 43. A(Si 0,C 13,H 16) 111.28 0.000038 -0.01 111.27 44. A(H 14,C 13,H 15) 107.60 -0.000041 0.01 107.61 45. A(Si 0,C 13,H 15) 111.28 0.000038 -0.01 111.27 46. A(Si 0,C 13,H 14) 111.28 0.000038 -0.01 111.27 47. D(H 3,C 1,Si 0,C 13) -180.00 0.000000 -0.00 -180.00 48. D(H 3,C 1,Si 0,C 5) 60.00 0.000000 -0.00 60.00 49. D(H 2,C 1,Si 0,C 13) -60.00 -0.000000 0.00 -60.00 50. D(H 2,C 1,Si 0,C 5) -180.00 -0.000000 0.00 -180.00 51. D(H 3,C 1,Si 0,C 9) -60.00 0.000000 -0.00 -60.00 52. D(H 2,C 1,Si 0,C 9) 60.00 -0.000000 0.00 60.00 53. D(H 6,C 5,Si 0,C 1) 60.00 0.000000 0.00 60.00 54. D(H 7,C 5,Si 0,C 13) 60.00 -0.000000 0.00 60.00 55. D(H 7,C 5,Si 0,C 9) -60.00 -0.000000 0.00 -60.00 56. D(H 7,C 5,Si 0,C 1) -180.00 0.000000 0.00 -180.00 57. D(H 6,C 5,Si 0,C 13) -60.00 -0.000000 0.00 -60.00 58. D(H 6,C 5,Si 0,C 9) -180.00 -0.000000 0.00 -180.00 59. D(H 10,C 9,Si 0,C 13) -60.00 -0.000000 0.00 -60.00 60. D(H 10,C 9,Si 0,C 5) 60.00 -0.000000 0.00 60.00 61. D(H 10,C 9,Si 0,C 1) -180.00 -0.000000 0.00 -180.00 62. D(H 11,C 9,Si 0,C 13) 60.00 -0.000000 0.00 60.00 63. D(H 11,C 9,Si 0,C 5) 180.00 -0.000000 0.00 180.00 64. D(H 11,C 9,Si 0,C 1) -60.00 0.000000 0.00 -60.00 65. D(H 15,C 13,Si 0,C 9) 180.00 0.000000 -0.00 180.00 66. D(H 15,C 13,Si 0,C 5) 60.00 0.000000 -0.00 60.00 67. D(H 15,C 13,Si 0,C 1) -60.00 -0.000000 0.00 -60.00 68. D(H 14,C 13,Si 0,C 9) 60.00 0.000000 -0.00 60.00 69. D(H 14,C 13,Si 0,C 5) -60.00 0.000000 -0.00 -60.00 70. D(H 14,C 13,Si 0,C 1) -180.00 -0.000000 -0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.328 %) Internal coordinates : 0.000 s ( 0.369 %) B/P matrices and projection : 0.001 s (28.893 %) Hessian update/contruction : 0.000 s ( 3.402 %) Making the step : 0.000 s ( 5.553 %) Converting the step to Cartesian: 0.000 s ( 0.553 %) Storing new data : 0.000 s ( 0.430 %) Checking convergence : 0.000 s ( 0.574 %) Final printing : 0.003 s (59.836 %) Total time : 0.005 s Time for energy+gradient : 3.569 s Time for complete geometry iter : 4.193 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Si 0.000000 -0.000000 -0.000000 C 1.094239 1.094239 1.094239 H 1.749037 1.749037 0.482109 H 1.749037 0.482109 1.749037 H 0.482109 1.749037 1.749037 C -1.094239 -1.094239 1.094239 H -1.749037 -0.482109 1.749037 H -1.749037 -1.749037 0.482109 H -0.482109 -1.749037 1.749037 C 1.094239 -1.094239 -1.094239 H 0.482109 -1.749037 -1.749037 H 1.749037 -0.482109 -1.749037 H 1.749037 -1.749037 -0.482109 C -1.094239 1.094239 -1.094239 H -1.749037 0.482109 -1.749037 H -1.749037 1.749037 -0.482109 H -0.482109 1.749037 -1.749037 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000 1 C 6.0000 0 12.011 2.067812 2.067813 2.067813 2 H 1.0000 0 1.008 3.305201 3.305201 0.911054 3 H 1.0000 0 1.008 3.305201 0.911054 3.305201 4 H 1.0000 0 1.008 0.911054 3.305201 3.305201 5 C 6.0000 0 12.011 -2.067812 -2.067812 2.067813 6 H 1.0000 0 1.008 -3.305201 -0.911054 3.305201 7 H 1.0000 0 1.008 -3.305200 -3.305201 0.911054 8 H 1.0000 0 1.008 -0.911054 -3.305200 3.305201 9 C 6.0000 0 12.011 2.067813 -2.067813 -2.067813 10 H 1.0000 0 1.008 0.911054 -3.305200 -3.305201 11 H 1.0000 0 1.008 3.305201 -0.911054 -3.305201 12 H 1.0000 0 1.008 3.305200 -3.305201 -0.911054 13 C 6.0000 0 12.011 -2.067813 2.067813 -2.067813 14 H 1.0000 0 1.008 -3.305201 0.911054 -3.305201 15 H 1.0000 0 1.008 -3.305201 3.305201 -0.911054 16 H 1.0000 0 1.008 -0.911054 3.305201 -3.305201 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.895277979713 0.00000000 0.00000000 H 2 1 0 1.110055423006 111.26967868 0.00000000 H 2 1 3 1.110055425936 111.26967828 239.99999880 H 2 1 3 1.110055422484 111.26967725 119.99999984 C 1 2 3 1.895277978047 109.47121912 180.00000241 H 6 1 2 1.110055422717 111.26967783 60.00000222 H 6 1 2 1.110055419805 111.26967780 180.00000256 H 6 1 2 1.110055427005 111.26967787 300.00000244 C 1 2 3 1.895277983223 109.47122206 60.00000205 H 10 1 2 1.110055422541 111.26967774 180.00000483 H 10 1 2 1.110055423515 111.26967786 300.00000421 H 10 1 2 1.110055424044 111.26967840 60.00000509 C 1 2 3 1.895277979940 109.47122045 300.00000116 H 14 1 2 1.110055425621 111.26967826 180.00000000 H 14 1 2 1.110055425268 111.26967768 300.00000077 H 14 1 2 1.110055426639 111.26967775 60.00000026 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.581556329308 0.00000000 0.00000000 H 2 1 0 2.097700742956 111.26967868 0.00000000 H 2 1 3 2.097700748492 111.26967828 239.99999880 H 2 1 3 2.097700741968 111.26967725 119.99999984 C 1 2 3 3.581556326162 109.47121912 180.00000241 H 6 1 2 2.097700742409 111.26967783 60.00000222 H 6 1 2 2.097700736906 111.26967780 180.00000256 H 6 1 2 2.097700750512 111.26967787 300.00000244 C 1 2 3 3.581556335942 109.47122206 60.00000205 H 10 1 2 2.097700742076 111.26967774 180.00000483 H 10 1 2 2.097700743918 111.26967786 300.00000421 H 10 1 2 2.097700744918 111.26967840 60.00000509 C 1 2 3 3.581556329739 109.47122045 300.00000116 H 14 1 2 2.097700747897 111.26967826 180.00000000 H 14 1 2 2.097700747231 111.26967768 300.00000077 H 14 1 2 2.097700749820 111.26967775 60.00000026 ************************************************************ * 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 ... 17 Number of basis functions ... 134 Number of shells ... 68 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 ... 379 # of shells in Aux-J ... 137 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 = 68 => 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 ... 2346 Shell pairs after pre-screening ... 2318 Total number of primitive shell pairs ... 8112 Primitive shell pairs kept ... 6068 la=0 lb=0: 810 shell pairs la=1 lb=0: 908 shell pairs la=1 lb=1: 270 shell pairs la=2 lb=0: 200 shell pairs la=2 lb=1: 115 shell pairs la=2 lb=2: 15 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.38 MB left = 4089.62 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.568006106446 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.930e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 70108 Total number of batches ... 1104 Average number of points per batch ... 63 Average number of grid points per atom ... 4124 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: 18.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.8 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 -448.5839382749080642 0.00e+00 8.86e-05 4.20e-04 7.82e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -448.5839398041490540 -1.53e-06 4.30e-05 3.67e-04 9.81e-05 0.1 3 -448.5839398634584541 -5.93e-08 1.89e-05 1.07e-04 4.66e-05 0.0 4 -448.5839399388053153 -7.53e-08 8.04e-06 6.86e-05 1.93e-05 0.1 5 -448.5839399471926754 -8.39e-09 2.67e-06 4.99e-05 1.07e-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 : -448.58393994665551 Eh -12206.58958 eV Components: Nuclear Repulsion : 243.56800610644609 Eh 6627.82240 eV Electronic Energy : -692.15194605310148 Eh -18834.41198 eV One Electron Energy: -1097.93530307036076 Eh -29876.33848 eV Two Electron Energy: 405.78335701725922 Eh 11041.92651 eV Virial components: Potential Energy : -893.96990061329541 Eh -24326.15771 eV Kinetic Energy : 445.38596066663990 Eh 12119.56814 eV Virial Ratio : 2.00718024267139 DFT components: N(Alpha) : 25.000462188679 electrons N(Beta) : 25.000462188679 electrons N(Total) : 50.000924377359 electrons E(X) : -44.953653038039 Eh E(C) : -1.672143378408 Eh E(XC) : -46.625796416447 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.3874e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9946e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6706e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.3948e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0660e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3265e-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: 8.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.012942094 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -448.596882041137 ------------------------- -------------------- ************************************************************ * 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 Si : 0.000000000 -0.000000000 -0.000000000 2 C : 0.000287366 0.000287366 0.000287366 3 H : 0.000070651 0.000070651 0.000079198 4 H : 0.000070651 0.000079198 0.000070651 5 H : 0.000079198 0.000070651 0.000070651 6 C : -0.000287366 -0.000287366 0.000287366 7 H : -0.000070651 -0.000079198 0.000070651 8 H : -0.000070651 -0.000070651 0.000079198 9 H : -0.000079198 -0.000070651 0.000070651 10 C : 0.000287366 -0.000287366 -0.000287366 11 H : 0.000079198 -0.000070651 -0.000070651 12 H : 0.000070651 -0.000079198 -0.000070651 13 H : 0.000070651 -0.000070651 -0.000079198 14 C : -0.000287366 0.000287366 -0.000287366 15 H : -0.000070651 0.000079198 -0.000070651 16 H : -0.000070651 0.000070651 -0.000079198 17 H : -0.000079198 0.000070651 -0.000070651 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 ... 0.0010890444 RMS gradient ... 0.0001524967 MAX gradient ... 0.0002873661 ------------------ CARTESIAN GRADIENT ------------------ 1 Si : -0.000000001 0.000000000 -0.000000000 2 C : -0.000209492 -0.000209489 -0.000209494 3 H : 0.000083251 0.000083251 -0.000016194 4 H : 0.000083252 -0.000016195 0.000083252 5 H : -0.000016194 0.000083248 0.000083249 6 C : 0.000209488 0.000209491 -0.000209495 7 H : -0.000083250 0.000016194 0.000083249 8 H : -0.000083249 -0.000083249 -0.000016194 9 H : 0.000016196 -0.000083250 0.000083251 10 C : -0.000209494 0.000209492 0.000209491 11 H : -0.000016194 -0.000083249 -0.000083250 12 H : 0.000083251 0.000016195 -0.000083249 13 H : 0.000083249 -0.000083251 0.000016195 14 C : 0.000209492 -0.000209495 0.000209494 15 H : -0.000083250 -0.000016195 -0.000083250 16 H : -0.000083250 0.000083250 0.000016195 17 H : 0.000016196 0.000083251 -0.000083250 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000000029 -0.0000000029 -0.0000000034 Norm of the Cartesian gradient ... 0.0008343414 RMS gradient ... 0.0001168312 MAX gradient ... 0.0002094948 ------- TIMINGS ------- Total SCF gradient time .... 0.312 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.011 sec ( 3.5%) RI-J Coulomb gradient .... 0.077 sec ( 24.8%) XC gradient .... 0.191 sec ( 61.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 28.6 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 .... 17 Number of internal coordinates .... 70 Current Energy .... -448.596882041 Eh Current gradient norm .... 0.000834341 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 .... 0.999998198 Lowest eigenvalues of augmented Hessian: -0.000000860 0.010000000 0.010000000 0.010000000 0.010000000 Length of the computed step .... 0.001898248 The final length of the internal step .... 0.001898248 Converting the step to Cartesian space: Initial RMS(Int)= 0.0002268840 Transforming coordinates: Iter 0: RMS(Cart)= 0.0002159130 RMS(Int)= 1.3007429374 done Storing new coordinates .... done The predicted energy change is .... -0.000000430 Previously predicted energy change .... -0.000006951 Actually observed energy change .... -0.000007841 Ratio of predicted to observed change .... 1.127960037 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000078406 0.0000050000 NO RMS gradient 0.0000591924 0.0001000000 YES MAX gradient 0.0001071477 0.0003000000 YES RMS step 0.0002268840 0.0020000000 YES MAX step 0.0006754309 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.01 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,Si 0) 1.8953 -0.000103 0.0004 1.8956 2. B(H 2,C 1) 1.1101 0.000107 -0.0001 1.1099 3. B(H 3,C 1) 1.1101 0.000107 -0.0001 1.1099 4. B(H 4,C 1) 1.1101 0.000107 -0.0001 1.1099 5. B(C 5,Si 0) 1.8953 -0.000103 0.0004 1.8956 6. B(H 6,C 5) 1.1101 0.000107 -0.0001 1.1099 7. B(H 7,C 5) 1.1101 0.000107 -0.0001 1.1099 8. B(H 8,C 5) 1.1101 0.000107 -0.0001 1.1099 9. B(C 9,Si 0) 1.8953 -0.000103 0.0004 1.8956 10. B(H 10,C 9) 1.1101 0.000107 -0.0001 1.1099 11. B(H 11,C 9) 1.1101 0.000107 -0.0001 1.1099 12. B(H 12,C 9) 1.1101 0.000107 -0.0001 1.1099 13. B(C 13,Si 0) 1.8953 -0.000103 0.0004 1.8956 14. B(H 14,C 13) 1.1101 0.000107 -0.0001 1.1099 15. B(H 15,C 13) 1.1101 0.000107 -0.0001 1.1099 16. B(H 16,C 13) 1.1101 0.000107 -0.0001 1.1099 17. A(C 9,Si 0,C 13) 109.47 -0.000000 0.00 109.47 18. A(C 5,Si 0,C 13) 109.47 -0.000000 0.00 109.47 19. A(C 1,Si 0,C 5) 109.47 0.000000 -0.00 109.47 20. A(C 1,Si 0,C 9) 109.47 0.000000 -0.00 109.47 21. A(C 5,Si 0,C 9) 109.47 -0.000000 0.00 109.47 22. A(C 1,Si 0,C 13) 109.47 -0.000000 -0.00 109.47 23. A(H 2,C 1,H 3) 107.61 -0.000054 0.01 107.63 24. A(Si 0,C 1,H 2) 111.27 0.000051 -0.01 111.26 25. A(H 3,C 1,H 4) 107.61 -0.000054 0.01 107.63 26. A(H 2,C 1,H 4) 107.61 -0.000054 0.01 107.63 27. A(Si 0,C 1,H 4) 111.27 0.000051 -0.01 111.26 28. A(Si 0,C 1,H 3) 111.27 0.000051 -0.01 111.26 29. A(H 7,C 5,H 8) 107.61 -0.000054 0.01 107.63 30. A(H 6,C 5,H 8) 107.61 -0.000054 0.01 107.63 31. A(Si 0,C 5,H 8) 111.27 0.000051 -0.01 111.26 32. A(H 6,C 5,H 7) 107.61 -0.000054 0.01 107.63 33. A(Si 0,C 5,H 7) 111.27 0.000051 -0.01 111.26 34. A(Si 0,C 5,H 6) 111.27 0.000051 -0.01 111.26 35. A(H 11,C 9,H 12) 107.61 -0.000054 0.01 107.63 36. A(H 10,C 9,H 12) 107.61 -0.000054 0.01 107.63 37. A(Si 0,C 9,H 12) 111.27 0.000051 -0.01 111.26 38. A(H 10,C 9,H 11) 107.61 -0.000054 0.01 107.63 39. A(Si 0,C 9,H 11) 111.27 0.000051 -0.01 111.26 40. A(Si 0,C 9,H 10) 111.27 0.000051 -0.01 111.26 41. A(H 15,C 13,H 16) 107.61 -0.000054 0.01 107.63 42. A(H 14,C 13,H 16) 107.61 -0.000054 0.01 107.63 43. A(Si 0,C 13,H 16) 111.27 0.000051 -0.01 111.26 44. A(H 14,C 13,H 15) 107.61 -0.000054 0.01 107.63 45. A(Si 0,C 13,H 15) 111.27 0.000051 -0.01 111.26 46. A(Si 0,C 13,H 14) 111.27 0.000051 -0.01 111.26 47. D(H 3,C 1,Si 0,C 13) 180.00 -0.000000 -0.00 180.00 48. D(H 3,C 1,Si 0,C 5) 60.00 0.000000 -0.00 60.00 49. D(H 2,C 1,Si 0,C 13) -60.00 0.000000 -0.00 -60.00 50. D(H 2,C 1,Si 0,C 5) -180.00 0.000000 -0.00 -180.00 51. D(H 3,C 1,Si 0,C 9) -60.00 -0.000000 -0.00 -60.00 52. D(H 2,C 1,Si 0,C 9) 60.00 0.000000 -0.00 60.00 53. D(H 6,C 5,Si 0,C 1) 60.00 0.000000 -0.00 60.00 54. D(H 7,C 5,Si 0,C 13) 60.00 0.000000 -0.00 60.00 55. D(H 7,C 5,Si 0,C 9) -60.00 0.000000 -0.00 -60.00 56. D(H 7,C 5,Si 0,C 1) -180.00 0.000000 -0.00 -180.00 57. D(H 6,C 5,Si 0,C 13) -60.00 0.000000 -0.00 -60.00 58. D(H 6,C 5,Si 0,C 9) -180.00 0.000000 -0.00 -180.00 59. D(H 10,C 9,Si 0,C 13) -60.00 0.000000 -0.00 -60.00 60. D(H 10,C 9,Si 0,C 5) 60.00 0.000000 -0.00 60.00 61. D(H 10,C 9,Si 0,C 1) -180.00 0.000000 -0.00 -180.00 62. D(H 11,C 9,Si 0,C 13) 60.00 0.000000 -0.00 60.00 63. D(H 11,C 9,Si 0,C 5) -180.00 0.000000 -0.00 -180.00 64. D(H 11,C 9,Si 0,C 1) -60.00 0.000000 -0.00 -60.00 65. D(H 15,C 13,Si 0,C 9) 180.00 -0.000000 0.00 180.00 66. D(H 15,C 13,Si 0,C 5) 60.00 0.000000 0.00 60.00 67. D(H 15,C 13,Si 0,C 1) -60.00 -0.000000 0.00 -60.00 68. D(H 14,C 13,Si 0,C 9) 60.00 -0.000000 0.00 60.00 69. D(H 14,C 13,Si 0,C 5) -60.00 0.000000 0.00 -60.00 70. D(H 14,C 13,Si 0,C 1) -180.00 -0.000000 0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.382 %) Internal coordinates : 0.000 s ( 0.360 %) B/P matrices and projection : 0.001 s (27.835 %) Hessian update/contruction : 0.000 s ( 3.986 %) Making the step : 0.000 s ( 7.038 %) Converting the step to Cartesian: 0.000 s ( 0.700 %) Storing new data : 0.000 s ( 0.827 %) Checking convergence : 0.000 s ( 0.784 %) Final printing : 0.003 s (58.088 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 4 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Si 0.000000 -0.000000 -0.000000 C 1.094446 1.094446 1.094446 H 1.749078 1.749078 0.482207 H 1.749078 0.482207 1.749078 H 0.482206 1.749078 1.749078 C -1.094446 -1.094446 1.094446 H -1.749078 -0.482207 1.749078 H -1.749078 -1.749078 0.482207 H -0.482207 -1.749078 1.749078 C 1.094446 -1.094446 -1.094446 H 0.482207 -1.749078 -1.749078 H 1.749078 -0.482207 -1.749078 H 1.749078 -1.749078 -0.482207 C -1.094446 1.094446 -1.094446 H -1.749078 0.482207 -1.749078 H -1.749078 1.749078 -0.482207 H -0.482207 1.749078 -1.749078 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000 1 C 6.0000 0 12.011 2.068202 2.068202 2.068202 2 H 1.0000 0 1.008 3.305279 3.305279 0.911238 3 H 1.0000 0 1.008 3.305279 0.911238 3.305279 4 H 1.0000 0 1.008 0.911238 3.305279 3.305279 5 C 6.0000 0 12.011 -2.068202 -2.068202 2.068202 6 H 1.0000 0 1.008 -3.305279 -0.911238 3.305279 7 H 1.0000 0 1.008 -3.305279 -3.305279 0.911238 8 H 1.0000 0 1.008 -0.911238 -3.305279 3.305279 9 C 6.0000 0 12.011 2.068202 -2.068202 -2.068203 10 H 1.0000 0 1.008 0.911238 -3.305279 -3.305279 11 H 1.0000 0 1.008 3.305279 -0.911238 -3.305279 12 H 1.0000 0 1.008 3.305279 -3.305279 -0.911238 13 C 6.0000 0 12.011 -2.068202 2.068202 -2.068202 14 H 1.0000 0 1.008 -3.305279 0.911238 -3.305279 15 H 1.0000 0 1.008 -3.305279 3.305279 -0.911238 16 H 1.0000 0 1.008 -0.911238 3.305279 -3.305279 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.895635395911 0.00000000 0.00000000 H 2 1 0 1.109920758226 111.25834189 0.00000000 H 2 1 3 1.109920757482 111.25834151 239.99999916 H 2 1 3 1.109920761407 111.25834130 119.99999982 C 1 2 3 1.895635396919 109.47121860 180.00000085 H 6 1 2 1.109920760153 111.25834149 60.00000011 H 6 1 2 1.109920759028 111.25834120 180.00000000 H 6 1 2 1.109920760356 111.25834171 299.99999994 C 1 2 3 1.895635403804 109.47122189 60.00000055 H 10 1 2 1.109920760345 111.25834152 179.99999809 H 10 1 2 1.109920759614 111.25834133 299.99999754 H 10 1 2 1.109920759900 111.25834200 59.99999792 C 1 2 3 1.895635402586 109.47122043 299.99999951 H 14 1 2 1.109920760361 111.25834195 180.00000209 H 14 1 2 1.109920760039 111.25834133 300.00000249 H 14 1 2 1.109920760617 111.25834142 60.00000205 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.582231748039 0.00000000 0.00000000 H 2 1 0 2.097446263401 111.25834189 0.00000000 H 2 1 3 2.097446261995 111.25834151 239.99999916 H 2 1 3 2.097446269412 111.25834130 119.99999982 C 1 2 3 3.582231749944 109.47121860 180.00000085 H 6 1 2 2.097446267043 111.25834149 60.00000011 H 6 1 2 2.097446264917 111.25834120 180.00000000 H 6 1 2 2.097446267427 111.25834171 299.99999994 C 1 2 3 3.582231762954 109.47122189 60.00000055 H 10 1 2 2.097446267406 111.25834152 179.99999809 H 10 1 2 2.097446266024 111.25834133 299.99999754 H 10 1 2 2.097446266565 111.25834200 59.99999792 C 1 2 3 3.582231760653 109.47122043 299.99999951 H 14 1 2 2.097446267436 111.25834195 180.00000209 H 14 1 2 2.097446266828 111.25834133 300.00000249 H 14 1 2 2.097446267920 111.25834142 60.00000205 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type Si : 10s7p1d contracted to 4s3p1d pattern {5311/511/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type Si : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 ************************************************************ * 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 ... 17 Number of basis functions ... 134 Number of shells ... 68 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 ... 379 # of shells in Aux-J ... 137 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 = 68 => 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 ... 2346 Shell pairs after pre-screening ... 2318 Total number of primitive shell pairs ... 8112 Primitive shell pairs kept ... 6068 la=0 lb=0: 810 shell pairs la=1 lb=0: 908 shell pairs la=1 lb=1: 270 shell pairs la=2 lb=0: 200 shell pairs la=2 lb=1: 115 shell pairs la=2 lb=2: 15 shell pairs Checking whether 4 symmetric matrices of dimension 134 fit in memory :Max Core in MB = 4096.00 MB in use = 6.38 MB left = 4089.62 MB needed = 0.28 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.543246409868 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.933e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 70108 Total number of batches ... 1103 Average number of points per batch ... 63 Average number of grid points per atom ... 4124 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: 18.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 379 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 50 Basis Dimension Dim .... 134 Nuclear Repulsion ENuc .... 243.5432464099 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.8 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 -448.5839420563748376 0.00e+00 1.92e-05 8.25e-05 1.24e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -448.5839421555763806 -9.92e-08 1.03e-05 1.18e-04 2.96e-05 0.1 3 -448.5839421558852678 -3.09e-10 4.72e-06 7.60e-05 1.88e-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 : -448.58394215892048 Eh -12206.58964 eV Components: Nuclear Repulsion : 243.54324640986789 Eh 6627.14865 eV Electronic Energy : -692.12718856878837 Eh -18833.73829 eV One Electron Energy: -1097.88478226062375 Eh -29874.96374 eV Two Electron Energy: 405.75759369183532 Eh 11041.22545 eV Virial components: Potential Energy : -893.97009117983862 Eh -24326.16290 eV Kinetic Energy : 445.38614902091814 Eh 12119.57326 eV Virial Ratio : 2.00717982170086 DFT components: N(Alpha) : 25.000461081951 electrons N(Beta) : 25.000461081951 electrons N(Total) : 50.000922163903 electrons E(X) : -44.953804023815 Eh E(C) : -1.672133259660 Eh E(XC) : -46.625937283475 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.0889e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.5971e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.7206e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.8288e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8780e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3053e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -65.378541 -1779.0405 1 2.0000 -9.874375 -268.6954 2 2.0000 -9.874375 -268.6954 3 2.0000 -9.874375 -268.6954 4 2.0000 -9.874325 -268.6940 5 2.0000 -5.030186 -136.8783 6 2.0000 -3.444563 -93.7313 7 2.0000 -3.444563 -93.7313 8 2.0000 -3.444563 -93.7313 9 2.0000 -0.637633 -17.3509 10 2.0000 -0.595386 -16.2013 11 2.0000 -0.595386 -16.2013 12 2.0000 -0.595386 -16.2013 13 2.0000 -0.402233 -10.9453 14 2.0000 -0.360190 -9.8013 15 2.0000 -0.360190 -9.8013 16 2.0000 -0.360190 -9.8013 17 2.0000 -0.344917 -9.3857 18 2.0000 -0.344917 -9.3857 19 2.0000 -0.327886 -8.9222 20 2.0000 -0.327886 -8.9222 21 2.0000 -0.327886 -8.9222 22 2.0000 -0.254486 -6.9249 23 2.0000 -0.254486 -6.9249 24 2.0000 -0.254486 -6.9249 25 0.0000 0.023051 0.6273 26 0.0000 0.065870 1.7924 27 0.0000 0.065870 1.7924 28 0.0000 0.065870 1.7924 29 0.0000 0.082942 2.2570 30 0.0000 0.082942 2.2570 31 0.0000 0.082942 2.2570 32 0.0000 0.107741 2.9318 33 0.0000 0.107741 2.9318 34 0.0000 0.137983 3.7547 35 0.0000 0.137983 3.7547 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 Si: 0.340015 1 C : -0.242213 2 H : 0.052403 3 H : 0.052403 4 H : 0.052403 5 C : -0.242213 6 H : 0.052403 7 H : 0.052403 8 H : 0.052403 9 C : -0.242213 10 H : 0.052403 11 H : 0.052403 12 H : 0.052403 13 C : -0.242213 14 H : 0.052403 15 H : 0.052403 16 H : 0.052403 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 Sis : 5.152503 s : 5.152503 pz : 2.738732 p : 8.216197 px : 2.738732 py : 2.738732 dz2 : 0.030761 d : 0.291285 dxz : 0.076588 dyz : 0.076588 dx2y2 : 0.030761 dxy : 0.076588 1 C s : 3.124641 s : 3.124641 pz : 1.034455 p : 3.103364 px : 1.034455 py : 1.034455 dz2 : 0.000324 d : 0.014209 dxz : 0.004521 dyz : 0.004521 dx2y2 : 0.000324 dxy : 0.004521 2 H s : 0.923273 s : 0.923273 pz : 0.008168 p : 0.024323 px : 0.008078 py : 0.008078 3 H s : 0.923273 s : 0.923273 pz : 0.008078 p : 0.024323 px : 0.008078 py : 0.008168 4 H s : 0.923273 s : 0.923273 pz : 0.008078 p : 0.024323 px : 0.008168 py : 0.008078 5 C s : 3.124641 s : 3.124641 pz : 1.034455 p : 3.103364 px : 1.034455 py : 1.034455 dz2 : 0.000324 d : 0.014209 dxz : 0.004521 dyz : 0.004521 dx2y2 : 0.000324 dxy : 0.004521 6 H s : 0.923273 s : 0.923273 pz : 0.008078 p : 0.024323 px : 0.008078 py : 0.008168 7 H s : 0.923273 s : 0.923273 pz : 0.008168 p : 0.024323 px : 0.008078 py : 0.008078 8 H s : 0.923273 s : 0.923273 pz : 0.008078 p : 0.024323 px : 0.008168 py : 0.008078 9 C s : 3.124641 s : 3.124641 pz : 1.034455 p : 3.103364 px : 1.034455 py : 1.034455 dz2 : 0.000324 d : 0.014209 dxz : 0.004521 dyz : 0.004521 dx2y2 : 0.000324 dxy : 0.004521 10 H s : 0.923273 s : 0.923273 pz : 0.008078 p : 0.024323 px : 0.008168 py : 0.008078 11 H s : 0.923273 s : 0.923273 pz : 0.008078 p : 0.024323 px : 0.008078 py : 0.008168 12 H s : 0.923273 s : 0.923273 pz : 0.008168 p : 0.024323 px : 0.008078 py : 0.008078 13 C s : 3.124641 s : 3.124641 pz : 1.034455 p : 3.103364 px : 1.034455 py : 1.034455 dz2 : 0.000324 d : 0.014209 dxz : 0.004521 dyz : 0.004521 dx2y2 : 0.000324 dxy : 0.004521 14 H s : 0.923273 s : 0.923273 pz : 0.008078 p : 0.024323 px : 0.008078 py : 0.008168 15 H s : 0.923273 s : 0.923273 pz : 0.008168 p : 0.024323 px : 0.008078 py : 0.008078 16 H s : 0.923273 s : 0.923273 pz : 0.008078 p : 0.024323 px : 0.008168 py : 0.008078 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 Si: 0.603825 1 C : -0.263267 2 H : 0.037437 3 H : 0.037437 4 H : 0.037437 5 C : -0.263267 6 H : 0.037437 7 H : 0.037437 8 H : 0.037437 9 C : -0.263267 10 H : 0.037437 11 H : 0.037437 12 H : 0.037437 13 C : -0.263267 14 H : 0.037437 15 H : 0.037437 16 H : 0.037437 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 Sis : 4.829506 s : 4.829506 pz : 2.714312 p : 8.142935 px : 2.714312 py : 2.714312 dz2 : 0.036737 d : 0.423734 dxz : 0.116753 dyz : 0.116753 dx2y2 : 0.036737 dxy : 0.116753 1 C s : 2.903723 s : 2.903723 pz : 1.105827 p : 3.317480 px : 1.105827 py : 1.105827 dz2 : 0.000630 d : 0.042064 dxz : 0.013601 dyz : 0.013601 dx2y2 : 0.000630 dxy : 0.013601 2 H s : 0.894536 s : 0.894536 pz : 0.021917 p : 0.068028 px : 0.023055 py : 0.023055 3 H s : 0.894536 s : 0.894536 pz : 0.023055 p : 0.068028 px : 0.023055 py : 0.021917 4 H s : 0.894536 s : 0.894536 pz : 0.023055 p : 0.068028 px : 0.021917 py : 0.023055 5 C s : 2.903723 s : 2.903723 pz : 1.105827 p : 3.317480 px : 1.105827 py : 1.105827 dz2 : 0.000630 d : 0.042064 dxz : 0.013601 dyz : 0.013601 dx2y2 : 0.000630 dxy : 0.013601 6 H s : 0.894536 s : 0.894536 pz : 0.023055 p : 0.068028 px : 0.023055 py : 0.021917 7 H s : 0.894536 s : 0.894536 pz : 0.021917 p : 0.068028 px : 0.023055 py : 0.023055 8 H s : 0.894536 s : 0.894536 pz : 0.023055 p : 0.068028 px : 0.021917 py : 0.023055 9 C s : 2.903723 s : 2.903723 pz : 1.105827 p : 3.317480 px : 1.105827 py : 1.105827 dz2 : 0.000630 d : 0.042064 dxz : 0.013601 dyz : 0.013601 dx2y2 : 0.000630 dxy : 0.013601 10 H s : 0.894536 s : 0.894536 pz : 0.023055 p : 0.068028 px : 0.021917 py : 0.023055 11 H s : 0.894536 s : 0.894536 pz : 0.023055 p : 0.068028 px : 0.023055 py : 0.021917 12 H s : 0.894536 s : 0.894536 pz : 0.021917 p : 0.068028 px : 0.023055 py : 0.023055 13 C s : 2.903723 s : 2.903723 pz : 1.105827 p : 3.317480 px : 1.105827 py : 1.105827 dz2 : 0.000630 d : 0.042064 dxz : 0.013601 dyz : 0.013601 dx2y2 : 0.000630 dxy : 0.013601 14 H s : 0.894536 s : 0.894536 pz : 0.023055 p : 0.068028 px : 0.023055 py : 0.021917 15 H s : 0.894536 s : 0.894536 pz : 0.021917 p : 0.068028 px : 0.023055 py : 0.023055 16 H s : 0.894536 s : 0.894536 pz : 0.023055 p : 0.068028 px : 0.021917 py : 0.023055 ***************************** * 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 Si 13.6600 14.0000 0.3400 4.3304 4.3304 0.0000 1 C 6.2422 6.0000 -0.2422 3.8808 3.8808 0.0000 2 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 3 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 4 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000 5 C 6.2422 6.0000 -0.2422 3.8808 3.8808 -0.0000 6 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 7 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 8 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 9 C 6.2422 6.0000 -0.2422 3.8808 3.8808 0.0000 10 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000 11 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000 12 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 13 C 6.2422 6.0000 -0.2422 3.8808 3.8808 0.0000 14 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000 15 H 0.9476 1.0000 0.0524 0.9829 0.9829 0.0000 16 H 0.9476 1.0000 0.0524 0.9829 0.9829 -0.0000 Mayer bond orders larger than 0.100000 B( 0-Si, 1-C ) : 1.0160 B( 0-Si, 5-C ) : 1.0160 B( 0-Si, 9-C ) : 1.0160 B( 0-Si, 13-C ) : 1.0160 B( 1-C , 2-H ) : 0.9528 B( 1-C , 3-H ) : 0.9528 B( 1-C , 4-H ) : 0.9528 B( 5-C , 6-H ) : 0.9528 B( 5-C , 7-H ) : 0.9528 B( 5-C , 8-H ) : 0.9528 B( 9-C , 10-H ) : 0.9528 B( 9-C , 11-H ) : 0.9528 B( 9-C , 12-H ) : 0.9528 B( 13-C , 14-H ) : 0.9528 B( 13-C , 15-H ) : 0.9528 B( 13-C , 16-H ) : 0.9528 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.613 sec Sum of individual times .... 0.551 sec ( 90.0%) SCF preparation .... 0.386 sec ( 63.0%) Fock matrix formation .... 0.134 sec ( 21.8%) Startup .... 0.001 sec ( 0.6% of F) Split-RI-J .... 0.044 sec ( 32.9% of F) XC integration .... 0.129 sec ( 96.6% of F) Basis function eval. .... 0.038 sec ( 29.4% of XC) Density eval. .... 0.019 sec ( 14.8% of XC) XC-Functional eval. .... 0.008 sec ( 6.4% of XC) XC-Potential eval. .... 0.023 sec ( 17.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.3%) Total Energy calculation .... 0.001 sec ( 0.2%) Population analysis .... 0.012 sec ( 2.0%) Orbital Transformation .... 0.003 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.004 sec ( 0.6%) SOSCF solution .... 0.009 sec ( 1.4%) Finished LeanSCF after 0.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 8.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.012940443 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -448.596882601830 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 17 Number of basis functions ... 134 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 ... 0.000000 -0.000000 -0.000000 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 : -448.5839421589204790 Eh Basis : AO X Y Z Electronic contribution: 0.000000049 -0.000000038 -0.000000091 Nuclear contribution : -0.000000040 0.000000028 0.000000079 ----------------------------------------- Total Dipole Moment : 0.000000009 -0.000000010 -0.000000013 ----------------------------------------- Magnitude (a.u.) : 0.000000019 Magnitude (Debye) : 0.000000047 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.101363 0.101363 0.101362 Rotational constants in MHz : 3038.771360 3038.771336 3038.771281 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000000 -0.000000 -0.000000 x,y,z [Debye]: -0.000000 -0.000000 -0.000000 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 6.9 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 ... 18.031 sec (= 0.301 min) Startup calculation ... 4.503 sec (= 0.075 min) 25.0 % SCF iterations ... 8.869 sec (= 0.148 min) 49.2 % Property calculations ... 0.644 sec (= 0.011 min) 3.6 % SCF Gradient evaluation ... 3.988 sec (= 0.066 min) 22.1 % Geometry relaxation ... 0.027 sec (= 0.000 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 21 seconds 441 msec