***************** * 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 Jul 16 11:45:32 2026 * Host name: algochem-pc1 * Process ID: 10590 * Working dir.: /home/kilian/NMRProject/Vanilla/3-Hydroxybenzaldehyd *********************************** *************************************** The coordinates will be read from file: orca.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> | 3> %PAL NPROCS 10 END | 4> | 5> * xyzfile 0 1 orca.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 50 Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 67 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,O 0) 1.3736 0.594382 2. B(C 2,C 1) 1.3793 0.649754 3. B(C 3,C 2) 1.3839 0.639052 4. B(C 4,C 3) 1.3807 0.646551 5. B(C 5,C 4) 1.3789 0.650761 6. B(C 6,C 5) 1.4574 0.487794 7. B(O 7,C 6) 1.2357 0.986353 8. B(C 8,C 5) 1.3800 0.648209 9. B(C 8,C 1) 1.3849 0.636694 10. B(H 9,O 0) 0.9961 0.455391 11. B(H 10,C 2) 1.0918 0.357714 12. B(H 11,C 3) 1.0820 0.370796 13. B(H 12,C 4) 1.0860 0.365401 14. B(H 13,C 6) 1.0852 0.366447 15. B(H 14,C 8) 1.0903 0.359741 16. A(C 1,O 0,H 9) 128.3710 0.359212 17. A(O 0,C 1,C 8) 118.3082 0.430018 18. A(C 2,C 1,C 8) 119.4505 0.439850 19. A(O 0,C 1,C 2) 122.2413 0.431589 20. A(C 1,C 2,C 3) 121.0634 0.440144 21. A(C 3,C 2,H 10) 121.9328 0.354324 22. A(C 1,C 2,H 10) 117.0038 0.355323 23. A(C 2,C 3,H 11) 118.5231 0.356489 24. A(C 2,C 3,C 4) 118.0098 0.439751 25. A(C 4,C 3,H 11) 123.4670 0.357197 26. A(C 5,C 4,H 12) 120.3306 0.356701 27. A(C 3,C 4,C 5) 122.3153 0.441196 28. A(C 3,C 4,H 12) 117.3541 0.356308 29. A(C 4,C 5,C 6) 120.5925 0.419436 30. A(C 4,C 5,C 8) 118.4291 0.441400 31. A(C 6,C 5,C 8) 120.9784 0.419143 32. A(C 5,C 6,O 7) 121.6494 0.449063 33. A(O 7,C 6,H 13) 119.4602 0.380892 34. A(C 5,C 6,H 13) 118.8903 0.339956 35. A(C 5,C 8,H 14) 119.5172 0.355520 36. A(C 1,C 8,C 5) 120.7319 0.439661 37. A(C 1,C 8,H 14) 119.7510 0.354441 38. D(C 2,C 1,O 0,H 9) 88.4993 0.025771 39. D(C 8,C 1,O 0,H 9) -91.5009 0.025771 40. D(C 3,C 2,C 1,C 8) -0.0001 0.029394 41. D(H 10,C 2,C 1,O 0) -0.0001 0.029394 42. D(C 3,C 2,C 1,O 0) 179.9998 0.029394 43. D(H 10,C 2,C 1,C 8) 180.0000 0.029394 44. D(C 4,C 3,C 2,C 1) 0.0001 0.028369 45. D(H 11,C 3,C 2,H 10) 0.0002 0.028369 46. D(H 11,C 3,C 2,C 1) -179.9998 0.028369 47. D(C 4,C 3,C 2,H 10) -180.0000 0.028369 48. D(H 12,C 4,C 3,C 2) 180.0000 0.029084 49. D(H 12,C 4,C 3,H 11) -0.0002 0.029084 50. D(C 5,C 4,C 3,H 11) 179.9998 0.029084 51. D(C 5,C 4,C 3,C 2) 0.0000 0.029084 52. D(C 6,C 5,C 4,C 3) 179.9999 0.029491 53. D(C 8,C 5,C 4,H 12) 179.9999 0.029491 54. D(C 8,C 5,C 4,C 3) -0.0001 0.029491 55. D(C 6,C 5,C 4,H 12) -0.0001 0.029491 56. D(H 13,C 6,C 5,C 8) 0.0001 0.016201 57. D(H 13,C 6,C 5,C 4) -179.9999 0.016201 58. D(O 7,C 6,C 5,C 8) -179.9995 0.016201 59. D(O 7,C 6,C 5,C 4) 0.0005 0.016201 60. D(H 14,C 8,C 5,C 6) 0.0003 0.029244 61. D(H 14,C 8,C 5,C 4) -179.9997 0.029244 62. D(C 1,C 8,C 5,C 6) -179.9999 0.029244 63. D(C 1,C 8,C 5,C 4) 0.0001 0.029244 64. D(H 14,C 8,C 1,C 2) 179.9998 0.028146 65. D(H 14,C 8,C 1,O 0) -0.0001 0.028146 66. D(C 5,C 8,C 1,C 2) -0.0001 0.028146 67. D(C 5,C 8,C 1,O 0) -180.0000 0.028146 ----------------------------------------------------------------- Number of atoms .... 15 Number of degrees of freedom .... 67 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.290556 -1.486182 0.526978 C -1.304018 -0.571228 0.250688 C -1.586306 0.736674 -0.084394 C -0.572828 1.638338 -0.358127 C 0.731002 1.189895 -0.285930 C 1.045807 -0.110893 0.046123 C 2.435780 -0.544128 0.111258 O 3.368363 0.231031 -0.126231 C 0.015001 -0.988385 0.314094 H -2.775549 -2.082753 -0.106334 H -2.639367 1.022429 -0.122539 H -0.840966 2.654238 -0.616666 H 1.517852 1.906335 -0.502780 H 2.652066 -1.574278 0.375391 H 0.243720 -2.021093 0.578469 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.328524 -2.808477 0.995844 1 C 6.0000 0 12.011 -2.464237 -1.079464 0.473732 2 C 6.0000 0 12.011 -2.997684 1.392112 -0.159482 3 C 6.0000 0 12.011 -1.082488 3.096010 -0.676762 4 C 6.0000 0 12.011 1.381394 2.248576 -0.540329 5 C 6.0000 0 12.011 1.976289 -0.209557 0.087160 6 C 6.0000 0 12.011 4.602957 -1.028253 0.210247 7 O 8.0000 0 15.999 6.365284 0.436585 -0.238542 8 C 6.0000 0 12.011 0.028348 -1.867777 0.593552 9 H 1.0000 0 1.008 -5.245027 -3.935833 -0.200942 10 H 1.0000 0 1.008 -4.987681 1.932111 -0.231565 11 H 1.0000 0 1.008 -1.589195 5.015783 -1.165330 12 H 1.0000 0 1.008 2.868325 3.602451 -0.950117 13 H 1.0000 0 1.008 5.011678 -2.974954 0.709386 14 H 1.0000 0 1.008 0.460564 -3.819312 1.093148 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.373584439217 0.00000000 0.00000000 C 2 1 0 1.379338284567 122.24127581 0.00000000 C 3 2 1 1.383858873104 121.06336522 179.99983286 C 4 3 2 1.380683236647 118.00984379 0.00000000 C 5 4 3 1.378916532564 122.31529753 0.00000000 C 6 5 4 1.457381238448 120.59246057 179.99987539 O 7 6 5 1.235711759388 121.64941223 0.00000000 C 6 5 4 1.379986114619 118.42910814 0.00000000 H 1 2 3 0.996091992456 128.37097257 88.49925227 H 3 2 1 1.091809704468 117.00381800 0.00000000 H 4 3 2 1.082031982690 118.52313881 180.00023594 H 5 4 3 1.086021693430 117.35407561 179.99996960 H 7 6 5 1.085244165147 118.89034337 180.00012210 H 9 6 5 1.090271679376 119.51716353 180.00028030 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.595698411937 0.00000000 0.00000000 C 2 1 0 2.606571603864 122.24127581 0.00000000 C 3 2 1 2.615114278164 121.06336522 179.99983286 C 4 3 2 2.609113194959 118.00984379 0.00000000 C 5 4 3 2.605774608082 122.31529753 0.00000000 C 6 5 4 2.754051413381 120.59246057 179.99987539 O 7 6 5 2.335156805710 121.64941223 0.00000000 C 6 5 4 2.607795825244 118.42910814 0.00000000 H 1 2 3 1.882341069933 128.37097257 88.49925227 H 3 2 1 2.063221331802 117.00381800 0.00000000 H 4 3 2 2.044744115429 118.52313881 180.00023594 H 5 4 3 2.052283576080 117.35407561 179.99996960 H 7 6 5 2.050814260563 118.89034337 180.00012210 H 9 6 5 2.060314885592 119.51716353 180.00028030 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} 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 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2435 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6559 la=0 lb=0: 718 shell pairs la=1 lb=0: 876 shell pairs la=1 lb=1: 282 shell pairs la=2 lb=0: 318 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.49 MB left = 4089.51 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 401.303242903820 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.324e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 73586 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4906 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.8 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 .... 507 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 64 Basis Dimension Dim .... 156 Nuclear Repulsion ENuc .... 401.3032429038 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 63.996695414 EX = -53.869746833 EC = -2.132927321 EX+EC = -56.002674155 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 9.1 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 -419.7744623628875047 0.00e+00 1.62e-02 1.89e-01 2.14e-01 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.096) - skipping pre-diagonalization Will do a full diagonalization 2 -419.8725513894306118 -9.81e-02 9.06e-03 8.85e-02 8.07e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9047392876312301 -3.22e-02 3.51e-03 1.78e-02 2.24e-02 0.700 0.1 4 -419.9249480534815007 -2.02e-02 6.09e-03 3.29e-02 1.20e-02 0.000 0.1 5 -419.9706697946884901 -4.57e-02 1.50e-03 9.10e-03 5.68e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -419.9710304315973985 -3.61e-04 6.13e-04 3.79e-03 1.64e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -419.9710600610388269 -2.96e-05 4.89e-04 3.93e-03 3.68e-04 0.1 8 -419.9710455757422665 1.45e-05 2.83e-04 3.38e-03 9.56e-04 0.1 9 -419.9710658513657222 -2.03e-05 1.59e-04 1.01e-03 1.67e-04 0.1 10 -419.9710639921619872 1.86e-06 8.47e-05 6.50e-04 3.58e-04 0.1 11 -419.9710663684683709 -2.38e-06 6.81e-05 4.24e-04 7.72e-05 0.1 12 -419.9710662602026900 1.08e-07 3.41e-05 2.68e-04 7.71e-05 0.1 13 -419.9710665092932800 -2.49e-07 1.35e-05 7.46e-05 1.12e-05 0.1 14 -419.9710664973497956 1.19e-08 7.63e-06 4.79e-05 1.73e-05 0.1 15 -419.9710665148957673 -1.75e-08 2.59e-06 1.54e-05 2.41e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.97106651241069 Eh -11427.99371 eV Components: Nuclear Repulsion : 401.30324290381981 Eh 10920.01640 eV Electronic Energy : -821.27430941623049 Eh -22348.01011 eV One Electron Energy: -1366.05253140284822 Eh -37172.17918 eV Two Electron Energy: 544.77822198661772 Eh 14824.16907 eV Virial components: Potential Energy : -836.39588744807963 Eh -22759.48917 eV Kinetic Energy : 416.42482093566895 Eh 11331.49546 eV Virial Ratio : 2.00851593228466 DFT components: N(Alpha) : 31.999987208835 electrons N(Beta) : 31.999987208835 electrons N(Total) : 63.999974417670 electrons E(X) : -54.709274824698 Eh E(C) : -2.150979496905 Eh E(XC) : -56.860254321602 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.7546e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5383e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5925e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6393e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4102e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4476e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.776875 -510.9447 1 2.0000 -18.747880 -510.1558 2 2.0000 -9.972655 -271.3697 3 2.0000 -9.965061 -271.1631 4 2.0000 -9.911091 -269.6945 5 2.0000 -9.909670 -269.6558 6 2.0000 -9.909608 -269.6541 7 2.0000 -9.908940 -269.6360 8 2.0000 -9.904369 -269.5116 9 2.0000 -0.941408 -25.6170 10 2.0000 -0.929333 -25.2884 11 2.0000 -0.791894 -21.5485 12 2.0000 -0.701263 -19.0823 13 2.0000 -0.678790 -18.4708 14 2.0000 -0.591914 -16.1068 15 2.0000 -0.567760 -15.4495 16 2.0000 -0.540708 -14.7134 17 2.0000 -0.482368 -13.1259 18 2.0000 -0.452077 -12.3017 19 2.0000 -0.443063 -12.0564 20 2.0000 -0.411816 -11.2061 21 2.0000 -0.393894 -10.7184 22 2.0000 -0.380840 -10.3632 23 2.0000 -0.367287 -9.9944 24 2.0000 -0.352886 -9.6025 25 2.0000 -0.330387 -8.9903 26 2.0000 -0.323872 -8.8130 27 2.0000 -0.307753 -8.3744 28 2.0000 -0.252871 -6.8810 29 2.0000 -0.247833 -6.7439 30 2.0000 -0.224447 -6.1075 31 2.0000 -0.205527 -5.5927 32 0.0000 -0.097754 -2.6600 33 0.0000 -0.047128 -1.2824 34 0.0000 -0.006538 -0.1779 35 0.0000 0.020626 0.5613 36 0.0000 0.046055 1.2532 37 0.0000 0.063636 1.7316 38 0.0000 0.098036 2.6677 39 0.0000 0.110361 3.0031 40 0.0000 0.119102 3.2409 41 0.0000 0.128157 3.4873 42 0.0000 0.181823 4.9477 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.276657 1 C : 0.197834 2 C : -0.031230 3 C : 0.028656 4 C : 0.007766 5 C : 0.032627 6 C : 0.149115 7 O : -0.186534 8 C : -0.048929 9 H : 0.212070 10 H : -0.015613 11 H : -0.007013 12 H : -0.007546 13 H : -0.025603 14 H : -0.028943 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.666371 s : 3.666371 pz : 1.579864 p : 4.600002 px : 1.526862 py : 1.493277 dz2 : 0.001415 d : 0.010283 dxz : 0.002551 dyz : 0.002710 dx2y2 : 0.001458 dxy : 0.002149 1 C s : 2.932402 s : 2.932402 pz : 0.990068 p : 2.795405 px : 0.892075 py : 0.913262 dz2 : 0.005427 d : 0.074358 dxz : 0.010896 dyz : 0.010158 dx2y2 : 0.024803 dxy : 0.023073 2 C s : 3.254395 s : 3.254395 pz : 0.983321 p : 2.744778 px : 0.783035 py : 0.978422 dz2 : 0.003033 d : 0.032057 dxz : 0.003085 dyz : 0.006003 dx2y2 : 0.011971 dxy : 0.007965 3 C s : 3.179181 s : 3.179181 pz : 0.973350 p : 2.758186 px : 0.947942 py : 0.836894 dz2 : 0.002391 d : 0.033977 dxz : 0.006525 dyz : 0.003015 dx2y2 : 0.011102 dxy : 0.010944 4 C s : 3.241189 s : 3.241189 pz : 0.943527 p : 2.717756 px : 0.847396 py : 0.926833 dz2 : 0.002577 d : 0.033289 dxz : 0.004828 dyz : 0.004569 dx2y2 : 0.009786 dxy : 0.011529 5 C s : 3.038448 s : 3.038448 pz : 1.006318 p : 2.888932 px : 0.905628 py : 0.976986 dz2 : 0.003720 d : 0.039993 dxz : 0.005005 dyz : 0.006487 dx2y2 : 0.012400 dxy : 0.012381 6 C s : 3.169580 s : 3.169580 pz : 0.811743 p : 2.601602 px : 0.906309 py : 0.883550 dz2 : 0.004649 d : 0.079703 dxz : 0.012649 dyz : 0.006992 dx2y2 : 0.037188 dxy : 0.018225 7 O s : 3.770943 s : 3.770943 pz : 1.291130 p : 4.399140 px : 1.546368 py : 1.561642 dz2 : 0.001954 d : 0.016452 dxz : 0.003246 dyz : 0.002131 dx2y2 : 0.003853 dxy : 0.005268 8 C s : 3.331253 s : 3.331253 pz : 0.976900 p : 2.686266 px : 0.930091 py : 0.779275 dz2 : 0.002513 d : 0.031410 dxz : 0.006628 dyz : 0.002848 dx2y2 : 0.010592 dxy : 0.008829 9 H s : 0.722177 s : 0.722177 pz : 0.021685 p : 0.065753 px : 0.020693 py : 0.023376 10 H s : 0.992860 s : 0.992860 pz : 0.004707 p : 0.022753 px : 0.013588 py : 0.004457 11 H s : 0.983767 s : 0.983767 pz : 0.005517 p : 0.023246 px : 0.004283 py : 0.013446 12 H s : 0.983834 s : 0.983834 pz : 0.005065 p : 0.023712 px : 0.010462 py : 0.008186 13 H s : 1.005309 s : 1.005309 pz : 0.003606 p : 0.020294 px : 0.003278 py : 0.013410 14 H s : 1.005906 s : 1.005906 pz : 0.005495 p : 0.023037 px : 0.004089 py : 0.013452 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.098477 1 C : 0.032483 2 C : -0.029667 3 C : -0.018700 4 C : 0.004403 5 C : -0.083445 6 C : 0.101892 7 O : -0.134198 8 C : -0.021506 9 H : 0.119541 10 H : 0.033931 11 H : 0.034638 12 H : 0.033746 13 H : -0.006036 14 H : 0.031394 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.398381 s : 3.398381 pz : 1.609265 p : 4.679068 px : 1.547115 py : 1.522687 dz2 : 0.002324 d : 0.021028 dxz : 0.005060 dyz : 0.005776 dx2y2 : 0.002952 dxy : 0.004916 1 C s : 2.834580 s : 2.834580 pz : 0.979554 p : 2.955951 px : 0.974885 py : 1.001512 dz2 : 0.011643 d : 0.176987 dxz : 0.021849 dyz : 0.021409 dx2y2 : 0.064527 dxy : 0.057558 2 C s : 2.866566 s : 2.866566 pz : 0.970244 p : 3.073588 px : 1.044410 py : 1.058934 dz2 : 0.007781 d : 0.089513 dxz : 0.006376 dyz : 0.014218 dx2y2 : 0.035264 dxy : 0.025874 3 C s : 2.854666 s : 2.854666 pz : 0.966315 p : 3.071251 px : 1.068882 py : 1.036053 dz2 : 0.006211 d : 0.092784 dxz : 0.014985 dyz : 0.006167 dx2y2 : 0.032598 dxy : 0.032823 4 C s : 2.852559 s : 2.852559 pz : 0.947068 p : 3.050904 px : 1.056965 py : 1.046872 dz2 : 0.006577 d : 0.092133 dxz : 0.010479 dyz : 0.010460 dx2y2 : 0.029336 dxy : 0.035282 5 C s : 2.853194 s : 2.853194 pz : 0.986308 p : 3.116937 px : 1.053877 py : 1.076752 dz2 : 0.010051 d : 0.113314 dxz : 0.011059 dyz : 0.015372 dx2y2 : 0.038459 dxy : 0.038373 6 C s : 2.886569 s : 2.886569 pz : 0.805650 p : 2.820045 px : 1.009835 py : 1.004560 dz2 : 0.011288 d : 0.191494 dxz : 0.025196 dyz : 0.014352 dx2y2 : 0.092588 dxy : 0.048071 7 O s : 3.571121 s : 3.571121 pz : 1.294462 p : 4.534590 px : 1.607759 py : 1.632369 dz2 : 0.003809 d : 0.028487 dxz : 0.004406 dyz : 0.003030 dx2y2 : 0.006210 dxy : 0.011032 8 C s : 2.863897 s : 2.863897 pz : 0.973758 p : 3.067916 px : 1.056720 py : 1.037439 dz2 : 0.006728 d : 0.089693 dxz : 0.015008 dyz : 0.006034 dx2y2 : 0.033879 dxy : 0.028045 9 H s : 0.713345 s : 0.713345 pz : 0.060839 p : 0.167114 px : 0.049635 py : 0.056640 10 H s : 0.897074 s : 0.897074 pz : 0.014211 p : 0.068994 px : 0.040906 py : 0.013877 11 H s : 0.896171 s : 0.896171 pz : 0.016065 p : 0.069191 px : 0.013715 py : 0.039411 12 H s : 0.894455 s : 0.894455 pz : 0.015042 p : 0.071800 px : 0.031527 py : 0.025230 13 H s : 0.936018 s : 0.936018 pz : 0.012258 p : 0.070018 px : 0.012114 py : 0.045647 14 H s : 0.898393 s : 0.898393 pz : 0.016455 p : 0.070213 px : 0.013072 py : 0.040686 ***************************** * 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 O 8.2767 8.0000 -0.2767 2.1284 2.1284 -0.0000 1 C 5.8022 6.0000 0.1978 3.9283 3.9283 -0.0000 2 C 6.0312 6.0000 -0.0312 3.8204 3.8204 -0.0000 3 C 5.9713 6.0000 0.0287 3.7665 3.7665 -0.0000 4 C 5.9922 6.0000 0.0078 3.8224 3.8224 0.0000 5 C 5.9674 6.0000 0.0326 3.6292 3.6292 0.0000 6 C 5.8509 6.0000 0.1491 4.0672 4.0672 0.0000 7 O 8.1865 8.0000 -0.1865 2.2841 2.2841 -0.0000 8 C 6.0489 6.0000 -0.0489 3.7714 3.7714 -0.0000 9 H 0.7879 1.0000 0.2121 0.9842 0.9842 -0.0000 10 H 1.0156 1.0000 -0.0156 0.9983 0.9983 -0.0000 11 H 1.0070 1.0000 -0.0070 0.9793 0.9793 -0.0000 12 H 1.0075 1.0000 -0.0075 1.0131 1.0131 0.0000 13 H 1.0256 1.0000 -0.0256 0.9819 0.9819 0.0000 14 H 1.0289 1.0000 -0.0289 1.0086 1.0086 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.0837 B( 0-O , 9-H ) : 0.9288 B( 1-C , 2-C ) : 1.3764 B( 1-C , 8-C ) : 1.3290 B( 2-C , 3-C ) : 1.3199 B( 2-C , 10-H ) : 0.9827 B( 3-C , 4-C ) : 1.3718 B( 3-C , 11-H ) : 0.9898 B( 4-C , 5-C ) : 1.3362 B( 4-C , 12-H ) : 0.9867 B( 5-C , 6-C ) : 0.9957 B( 5-C , 8-C ) : 1.2830 B( 6-C , 7-O ) : 2.1172 B( 6-C , 13-H ) : 0.9490 B( 8-C , 14-H ) : 0.9922 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.577 sec Sum of individual times .... 1.505 sec ( 95.4%) SCF preparation .... 0.400 sec ( 25.4%) Fock matrix formation .... 0.983 sec ( 62.4%) Startup .... 0.002 sec ( 0.2% of F) Split-RI-J .... 0.310 sec ( 31.6% of F) XC integration .... 0.684 sec ( 69.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.178 sec ( 26.1% of XC) Density eval. .... 0.089 sec ( 13.0% of XC) XC-Functional eval. .... 0.036 sec ( 5.2% of XC) XC-Potential eval. .... 0.123 sec ( 18.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.014 sec ( 0.9%) Total Energy calculation .... 0.008 sec ( 0.5%) Population analysis .... 0.005 sec ( 0.3%) Orbital Transformation .... 0.010 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.045 sec ( 2.9%) SOSCF solution .... 0.039 sec ( 2.5%) Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.015430630 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -419.986497142788 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000293746 -0.000256631 0.000068053 2 C : -0.000257731 -0.000122760 0.000043139 3 C : -0.000258207 0.000144237 -0.000022353 4 C : -0.000134752 0.000358089 -0.000087784 5 C : 0.000077459 0.000240708 -0.000065286 6 C : 0.000222563 -0.000026744 0.000001857 7 C : 0.000372287 -0.000134611 0.000022158 8 O : 0.000349959 0.000000331 -0.000012809 9 C : -0.000049511 -0.000224280 0.000068333 10 H : -0.000064612 -0.000058157 0.000000567 11 H : -0.000105698 0.000045498 -0.000005429 12 H : -0.000032157 0.000113000 -0.000028586 13 H : 0.000068541 0.000091506 -0.000026595 14 H : 0.000108251 -0.000042065 0.000007365 15 H : -0.000002647 -0.000128121 0.000037369 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 ... 0.0010092120 RMS gradient ... 0.0001504444 MAX gradient ... 0.0003722870 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.018430367 0.008427269 -0.016380057 2 C : 0.015520265 0.036528487 0.012953944 3 C : 0.024778461 -0.007737369 0.000809151 4 C : 0.003322959 0.005752875 -0.003234502 5 C : -0.009098636 -0.034318040 0.009616226 6 C : -0.001624171 0.007804242 -0.003632259 7 C : -0.026116560 -0.040783797 0.011611274 8 O : 0.007009671 0.012459025 -0.003428227 9 C : -0.002620894 0.018498280 -0.005472743 10 H : -0.022490151 -0.023200189 0.000324485 11 H : 0.005992226 -0.003203260 0.001099495 12 H : -0.001623457 -0.012388007 0.003292812 13 H : -0.012047970 -0.002269091 0.001160496 14 H : -0.000148093 0.026346931 -0.006996032 15 H : 0.000715982 0.008082643 -0.001724063 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000281675 0.0000253510 -0.0000144450 Norm of the Cartesian gradient ... 0.0993893259 RMS gradient ... 0.0148160859 MAX gradient ... 0.0407837973 ------- TIMINGS ------- Total SCF gradient time .... 0.445 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.020 sec ( 4.5%) RI-J Coulomb gradient .... 0.119 sec ( 26.8%) XC gradient .... 0.264 sec ( 59.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -419.986497143 Eh Current gradient norm .... 0.099389326 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 .... 0.977214604 Lowest eigenvalues of augmented Hessian: -0.017610470 0.016201174 0.016201856 0.025151553 0.025786260 Length of the computed step .... 0.217202715 The final length of the internal step .... 0.217202715 Converting the step to Cartesian space: Initial RMS(Int)= 0.0265355350 Transforming coordinates: Iter 0: RMS(Cart)= 0.0390978621 RMS(Int)= 2.0297576052 Iter 5: RMS(Cart)= 0.0000000171 RMS(Int)= 0.0000000131 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0113571410 0.0001000000 NO MAX gradient 0.0393210598 0.0003000000 NO RMS step 0.0265355350 0.0020000000 NO MAX step 0.1043490109 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0368 Max(Angles) 5.98 Max(Dihed) 2.94 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,O 0) 1.3736 0.009527 -0.0082 1.3653 2. B(C 2,C 1) 1.3793 -0.026893 0.0212 1.4005 3. B(C 3,C 2) 1.3839 -0.025049 0.0200 1.4039 4. B(C 4,C 3) 1.3807 -0.018790 0.0149 1.3956 5. B(C 5,C 4) 1.3789 -0.029754 0.0237 1.4026 6. B(C 6,C 5) 1.4574 -0.017723 0.0186 1.4759 7. B(O 7,C 6) 1.2357 0.013765 -0.0073 1.2285 8. B(C 8,C 5) 1.3800 -0.030407 0.0243 1.4043 9. B(C 8,C 1) 1.3849 -0.021364 0.0173 1.4022 10. B(H 9,O 0) 0.9961 0.024639 -0.0276 0.9685 11. B(H 10,C 2) 1.0918 -0.006656 0.0094 1.1012 12. B(H 11,C 3) 1.0820 -0.012015 0.0164 1.0984 13. B(H 12,C 4) 1.0860 -0.010458 0.0144 1.1005 14. B(H 13,C 6) 1.0852 -0.026742 0.0368 1.1221 15. B(H 14,C 8) 1.0903 -0.007924 0.0111 1.1014 16. A(C 1,O 0,H 9) 128.37 0.039321 -5.98 122.39 17. A(O 0,C 1,C 8) 118.31 -0.007653 0.98 119.29 18. A(C 2,C 1,C 8) 119.45 0.000409 -0.06 119.39 19. A(O 0,C 1,C 2) 122.24 0.007244 -0.92 121.32 20. A(C 1,C 2,C 3) 121.06 0.002103 -0.33 120.74 21. A(C 3,C 2,H 10) 121.93 0.000695 -0.11 121.83 22. A(C 1,C 2,H 10) 117.00 -0.002798 0.43 117.43 23. A(C 2,C 3,H 11) 118.52 -0.000485 0.18 118.70 24. A(C 2,C 3,C 4) 118.01 -0.008745 1.13 119.14 25. A(C 4,C 3,H 11) 123.47 0.009230 -1.31 122.16 26. A(C 5,C 4,H 12) 120.33 0.001948 -0.40 119.93 27. A(C 3,C 4,C 5) 122.32 0.009446 -1.24 121.07 28. A(C 3,C 4,H 12) 117.35 -0.011395 1.64 119.00 29. A(C 4,C 5,C 6) 120.59 0.001858 -0.26 120.33 30. A(C 4,C 5,C 8) 118.43 -0.004945 0.68 119.11 31. A(C 6,C 5,C 8) 120.98 0.003088 -0.42 120.56 32. A(C 5,C 6,O 7) 121.65 -0.011654 1.55 123.20 33. A(O 7,C 6,H 13) 119.46 0.000400 0.09 119.55 34. A(C 5,C 6,H 13) 118.89 0.011254 -1.64 117.25 35. A(C 5,C 8,H 14) 119.52 -0.003358 0.48 119.99 36. A(C 1,C 8,C 5) 120.73 0.001732 -0.19 120.55 37. A(C 1,C 8,H 14) 119.75 0.001626 -0.29 119.46 38. D(C 2,C 1,O 0,H 9) 88.50 -0.000557 0.65 89.15 39. D(C 8,C 1,O 0,H 9) -91.50 0.001812 -2.31 -93.81 40. D(C 3,C 2,C 1,C 8) -0.00 -0.000030 0.06 0.06 41. D(H 10,C 2,C 1,O 0) -0.00 0.001959 -2.43 -2.43 42. D(C 3,C 2,C 1,O 0) 180.00 0.002366 -2.94 177.06 43. D(H 10,C 2,C 1,C 8) 180.00 -0.000437 0.56 180.56 44. D(C 4,C 3,C 2,C 1) 0.00 -0.000102 0.11 0.11 45. D(H 11,C 3,C 2,H 10) 0.00 0.000337 -0.42 -0.42 46. D(H 11,C 3,C 2,C 1) -180.00 -0.000091 0.11 -179.89 47. D(C 4,C 3,C 2,H 10) -180.00 0.000326 -0.42 -180.42 48. D(H 12,C 4,C 3,C 2) 180.00 0.000070 -0.08 179.92 49. D(H 12,C 4,C 3,H 11) -0.00 0.000058 -0.08 -0.08 50. D(C 5,C 4,C 3,H 11) 180.00 0.000232 -0.29 179.71 51. D(C 5,C 4,C 3,C 2) 0.00 0.000244 -0.30 -0.30 52. D(C 6,C 5,C 4,C 3) 180.00 -0.000218 0.27 180.27 53. D(C 8,C 5,C 4,H 12) 180.00 -0.000068 0.09 180.09 54. D(C 8,C 5,C 4,C 3) -0.00 -0.000246 0.31 0.31 55. D(C 6,C 5,C 4,H 12) -0.00 -0.000039 0.04 0.04 56. D(H 13,C 6,C 5,C 8) 0.00 0.000057 -0.09 -0.09 57. D(H 13,C 6,C 5,C 4) -180.00 0.000028 -0.05 -180.05 58. D(O 7,C 6,C 5,C 8) -180.00 0.000118 -0.20 -180.20 59. D(O 7,C 6,C 5,C 4) 0.00 0.000089 -0.15 -0.15 60. D(H 14,C 8,C 5,C 6) 0.00 -0.000342 0.42 0.42 61. D(H 14,C 8,C 5,C 4) -180.00 -0.000313 0.38 -179.62 62. D(C 1,C 8,C 5,C 6) -180.00 0.000077 -0.09 -180.09 63. D(C 1,C 8,C 5,C 4) 0.00 0.000105 -0.13 -0.13 64. D(H 14,C 8,C 1,C 2) 180.00 0.000448 -0.56 179.44 65. D(H 14,C 8,C 1,O 0) -0.00 -0.001854 2.32 2.32 66. D(C 5,C 8,C 1,C 2) -0.00 0.000028 -0.05 -0.05 67. D(C 5,C 8,C 1,O 0) -180.00 -0.002273 2.83 -177.17 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.387 %) Internal coordinates : 0.000 s ( 0.367 %) B/P matrices and projection : 0.000 s ( 7.293 %) Hessian update/contruction : 0.000 s ( 2.832 %) Making the step : 0.000 s ( 6.396 %) Converting the step to Cartesian: 0.000 s ( 0.917 %) Storing new data : 0.000 s ( 0.509 %) Checking convergence : 0.000 s ( 0.428 %) Final printing : 0.004 s (80.872 %) Total time : 0.005 s Time for energy+gradient : 4.747 s Time for complete geometry iter : 5.340 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.308742 -1.489391 0.561139 C -1.322057 -0.601819 0.240448 C -1.618126 0.725860 -0.093024 C -0.591087 1.644455 -0.361750 C 0.736231 1.218482 -0.295367 C 1.055700 -0.105318 0.040311 C 2.465362 -0.536803 0.111503 O 3.410967 0.214026 -0.114757 C 0.017108 -1.012357 0.306288 H -2.756965 -2.030198 -0.105695 H -2.679923 1.015880 -0.126266 H -0.861355 2.677740 -0.618194 H 1.539385 1.940181 -0.507805 H 2.661842 -1.607009 0.385625 H 0.251660 -2.053727 0.577544 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.362890 -2.814540 1.060399 1 C 6.0000 0 12.011 -2.498326 -1.137274 0.454381 2 C 6.0000 0 12.011 -3.057815 1.371676 -0.175790 3 C 6.0000 0 12.011 -1.116992 3.107570 -0.683609 4 C 6.0000 0 12.011 1.391276 2.302598 -0.558163 5 C 6.0000 0 12.011 1.994985 -0.199022 0.076177 6 C 6.0000 0 12.011 4.658859 -1.014411 0.210709 7 O 8.0000 0 15.999 6.445793 0.404450 -0.216859 8 C 6.0000 0 12.011 0.032329 -1.913078 0.578801 9 H 1.0000 0 1.008 -5.209908 -3.836519 -0.199735 10 H 1.0000 0 1.008 -5.064320 1.919735 -0.238608 11 H 1.0000 0 1.008 -1.627726 5.060196 -1.168218 12 H 1.0000 0 1.008 2.909017 3.666410 -0.959612 13 H 1.0000 0 1.008 5.030152 -3.036807 0.728725 14 H 1.0000 0 1.008 0.475569 -3.880982 1.091399 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.365346837735 0.00000000 0.00000000 C 2 1 0 1.400568033579 121.29189166 0.00000000 C 3 2 1 1.403866328030 120.74420065 177.08923985 C 4 3 2 1.395576328891 119.14158234 0.11786090 C 5 4 3 1.402564630050 121.07157684 359.69919631 C 6 5 4 1.475938372069 120.33267302 180.26807856 O 7 6 5 1.228456614448 123.20385367 359.84462915 C 2 1 3 1.402226562179 119.26231643 177.03753923 H 1 2 3 0.968526898449 122.39221457 89.15140680 H 3 2 1 1.101194583049 117.43090188 357.59085557 H 4 3 2 1.098402013475 118.69996066 180.10680691 H 5 4 3 1.100470244342 118.99782287 179.91741224 H 7 6 5 1.122090525011 117.24848276 179.94781571 H 9 2 1 1.101383566768 119.45707334 2.34040987 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.580131601134 0.00000000 0.00000000 C 2 1 0 2.646690015389 121.29189166 0.00000000 C 3 2 1 2.652922888610 120.74420065 177.08923985 C 4 3 2 2.637257060587 119.14158234 0.11786090 C 5 4 3 2.650463035919 121.07157684 359.69919631 C 6 5 4 2.789119313756 120.33267302 180.26807856 O 7 6 5 2.321446568711 123.20385367 359.84462915 C 2 1 3 2.649824180228 119.26231643 177.03753923 H 1 2 3 1.830250591404 122.39221457 89.15140680 H 3 2 1 2.080956182121 117.43090188 357.59085557 H 4 3 2 2.075678990416 118.69996066 180.10680691 H 5 4 3 2.079587380336 118.99782287 179.91741224 H 7 6 5 2.120443789739 117.24848276 179.94781571 H 9 2 1 2.081313309593 119.45707334 2.34040987 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2432 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6547 la=0 lb=0: 718 shell pairs la=1 lb=0: 875 shell pairs la=1 lb=1: 282 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 199 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 397.289832437895 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.691e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 73636 Total number of batches ... 1158 Average number of points per batch ... 63 Average number of grid points per atom ... 4909 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 20.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9800782711505462 0.00e+00 2.78e-03 2.50e-02 1.63e-02 0.700 0.1 2 -419.9809500658358274 -8.72e-04 2.30e-03 2.00e-02 1.21e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9815466841887428 -5.97e-04 1.62e-03 1.18e-02 8.51e-03 0.700 0.1 4 -419.9819529093625761 -4.06e-04 3.97e-03 3.43e-02 5.85e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9829222214873425 -9.69e-04 2.29e-04 1.81e-03 8.84e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9829278355215365 -5.61e-06 2.03e-04 1.77e-03 2.83e-04 0.1 7 -419.9829210061983531 6.83e-06 1.57e-04 1.62e-03 8.14e-04 0.1 8 -419.9829291263586128 -8.12e-06 1.15e-04 1.10e-03 1.16e-04 0.1 9 -419.9829277310581119 1.40e-06 7.96e-05 7.26e-04 1.91e-04 0.1 10 -419.9829294970724050 -1.77e-06 2.22e-05 1.46e-04 2.69e-05 0.1 11 -419.9829294597595890 3.73e-08 1.38e-05 1.01e-04 4.33e-05 0.1 12 -419.9829295148734900 -5.51e-08 6.31e-06 4.01e-05 8.45e-06 0.1 13 -419.9829295078923224 6.98e-09 4.33e-06 3.16e-05 1.98e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.98292951568123 Eh -11428.31652 eV Components: Nuclear Repulsion : 397.28983243789514 Eh 10810.80595 eV Electronic Energy : -817.27276195357638 Eh -22239.12247 eV One Electron Energy: -1358.01498939522162 Eh -36953.46654 eV Two Electron Energy: 540.74222744164524 Eh 14714.34407 eV Virial components: Potential Energy : -836.06510586712784 Eh -22750.48814 eV Kinetic Energy : 416.08217635144666 Eh 11322.17163 eV Virial Ratio : 2.00937495856814 DFT components: N(Alpha) : 31.999988000206 electrons N(Beta) : 31.999988000206 electrons N(Total) : 63.999976000413 electrons E(X) : -54.628938564462 Eh E(C) : -2.145462675644 Eh E(XC) : -56.774401240106 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.9812e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1610e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.3293e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.8379e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9766e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9845e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015274070 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -419.998203585246 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000289184 -0.000251578 0.000070776 2 C : -0.000260551 -0.000131765 0.000042881 3 C : -0.000265385 0.000141140 -0.000023610 4 C : -0.000131484 0.000360433 -0.000089079 5 C : 0.000081321 0.000255680 -0.000069431 6 C : 0.000227616 -0.000026506 0.000000775 7 C : 0.000368944 -0.000131066 0.000022541 8 O : 0.000346021 -0.000002788 -0.000010231 9 C : -0.000048190 -0.000237366 0.000068571 10 H : -0.000063029 -0.000055882 0.000001806 11 H : -0.000104887 0.000044788 -0.000005457 12 H : -0.000031291 0.000111134 -0.000027663 13 H : 0.000065391 0.000092736 -0.000026249 14 H : 0.000106227 -0.000041590 0.000007775 15 H : -0.000001520 -0.000127369 0.000036595 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 ... 0.0010148038 RMS gradient ... 0.0001512780 MAX gradient ... 0.0003689438 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.007248314 0.000322585 -0.023282532 2 C : 0.000789117 0.012425927 0.009944563 3 C : 0.007453965 -0.003622404 0.000690778 4 C : 0.004338575 0.006652436 -0.002081192 5 C : -0.003415222 -0.016327480 0.004228199 6 C : 0.005329553 0.004102149 -0.001621156 7 C : -0.015462502 -0.014468836 0.004411466 8 O : 0.006175088 0.006592384 -0.001934828 9 C : -0.003828708 0.004283891 -0.001232662 10 H : -0.007348642 -0.005842242 0.012264919 11 H : -0.000440706 -0.001208753 0.000442350 12 H : -0.002613139 -0.001644823 0.000486032 13 H : -0.003092026 0.003065778 -0.000734940 14 H : 0.003786488 0.005121017 -0.001554400 15 H : 0.001079845 0.000548370 -0.000026597 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000273631 0.0000617475 -0.0000288445 Norm of the Cartesian gradient ... 0.0472344017 RMS gradient ... 0.0070412889 MAX gradient ... 0.0232825322 ------- TIMINGS ------- Total SCF gradient time .... 0.517 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.020 sec ( 3.8%) RI-J Coulomb gradient .... 0.138 sec ( 26.7%) XC gradient .... 0.327 sec ( 63.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -419.998203585 Eh Current gradient norm .... 0.047234402 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 .... 0.986164552 Lowest eigenvalues of augmented Hessian: -0.005748920 0.016201593 0.016202944 0.025151960 0.025774081 Length of the computed step .... 0.168095015 The final length of the internal step .... 0.168095015 Converting the step to Cartesian space: Initial RMS(Int)= 0.0205360746 Transforming coordinates: Iter 0: RMS(Cart)= 0.0300988554 RMS(Int)= 0.7675870146 Iter 5: RMS(Cart)= 0.0000001895 RMS(Int)= 0.0000001458 done Storing new coordinates .... done The predicted energy change is .... -0.002955680 Previously predicted energy change .... -0.009220640 Actually observed energy change .... -0.011706442 Ratio of predicted to observed change .... 1.269591105 New trust radius .... 0.300000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0117064425 0.0000050000 NO RMS gradient 0.0044696713 0.0001000000 NO MAX gradient 0.0280519128 0.0003000000 NO RMS step 0.0205360746 0.0020000000 NO MAX step 0.1286244524 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0148 Max(Angles) 7.37 Max(Dihed) 1.89 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,O 0) 1.3653 0.001072 -0.0026 1.3627 2. B(C 2,C 1) 1.4006 -0.007100 0.0117 1.4122 3. B(C 3,C 2) 1.4039 -0.003589 0.0073 1.4111 4. B(C 4,C 3) 1.3956 -0.002868 0.0056 1.4012 5. B(C 5,C 4) 1.4026 -0.006451 0.0112 1.4138 6. B(C 6,C 5) 1.4759 -0.004404 0.0097 1.4856 7. B(O 7,C 6) 1.2285 0.009139 -0.0084 1.2201 8. B(C 8,C 5) 1.4043 -0.004749 0.0094 1.4137 9. B(C 8,C 1) 1.4022 -0.003887 0.0074 1.4096 10. B(H 9,O 0) 0.9685 -0.001780 -0.0009 0.9677 11. B(H 10,C 2) 1.1012 0.000093 0.0011 1.1023 12. B(H 11,C 3) 1.0984 -0.001018 0.0044 1.1028 13. B(H 12,C 4) 1.1005 -0.000104 0.0022 1.1027 14. B(H 13,C 6) 1.1221 -0.004601 0.0148 1.1369 15. B(H 14,C 8) 1.1014 -0.000295 0.0022 1.1035 16. A(C 1,O 0,H 9) 122.39 0.028052 -7.37 115.02 17. A(O 0,C 1,C 8) 119.26 -0.003855 0.87 120.13 18. A(C 2,C 1,C 8) 119.38 0.000659 -0.13 119.25 19. A(O 0,C 1,C 2) 121.29 0.003226 -0.78 120.51 20. A(C 1,C 2,C 3) 120.74 0.001050 -0.27 120.48 21. A(C 3,C 2,H 10) 121.82 0.000884 -0.24 121.59 22. A(C 1,C 2,H 10) 117.43 -0.001934 0.50 117.93 23. A(C 2,C 3,H 11) 118.70 -0.001003 0.33 119.03 24. A(C 2,C 3,C 4) 119.14 -0.004129 0.98 120.13 25. A(C 4,C 3,H 11) 122.16 0.005132 -1.31 120.84 26. A(C 5,C 4,H 12) 119.93 0.002126 -0.63 119.30 27. A(C 3,C 4,C 5) 121.07 0.004929 -1.18 119.89 28. A(C 3,C 4,H 12) 119.00 -0.007055 1.81 120.81 29. A(C 4,C 5,C 6) 120.33 0.001321 -0.30 120.03 30. A(C 4,C 5,C 8) 119.11 -0.003418 0.78 119.89 31. A(C 6,C 5,C 8) 120.56 0.002097 -0.48 120.08 32. A(C 5,C 6,O 7) 123.20 -0.005386 1.34 124.54 33. A(O 7,C 6,H 13) 119.55 -0.002257 0.63 120.18 34. A(C 5,C 6,H 13) 117.25 0.007643 -1.97 115.28 35. A(C 5,C 8,H 14) 119.99 -0.001665 0.43 120.42 36. A(C 1,C 8,C 5) 120.55 0.000909 -0.18 120.37 37. A(C 1,C 8,H 14) 119.46 0.000758 -0.25 119.21 38. D(C 2,C 1,O 0,H 9) 89.15 0.000160 -0.59 88.56 39. D(C 8,C 1,O 0,H 9) -93.81 0.000845 -1.89 -95.71 40. D(C 3,C 2,C 1,C 8) 0.06 0.000035 -0.07 -0.01 41. D(H 10,C 2,C 1,O 0) -2.41 0.000462 -1.09 -3.50 42. D(C 3,C 2,C 1,O 0) 177.09 0.000590 -1.37 175.72 43. D(H 10,C 2,C 1,C 8) -179.44 -0.000093 0.21 -179.24 44. D(C 4,C 3,C 2,C 1) 0.12 -0.000015 -0.05 0.07 45. D(H 11,C 3,C 2,H 10) -0.42 0.000056 -0.16 -0.58 46. D(H 11,C 3,C 2,C 1) -179.89 -0.000063 0.12 -179.77 47. D(C 4,C 3,C 2,H 10) 179.59 0.000104 -0.33 179.26 48. D(H 12,C 4,C 3,C 2) 179.92 -0.000051 0.14 180.06 49. D(H 12,C 4,C 3,H 11) -0.07 -0.000001 -0.04 -0.11 50. D(C 5,C 4,C 3,H 11) 179.71 0.000028 -0.07 179.64 51. D(C 5,C 4,C 3,C 2) -0.30 -0.000022 0.11 -0.19 52. D(C 6,C 5,C 4,C 3) -179.73 -0.000015 0.01 -179.72 53. D(C 8,C 5,C 4,H 12) -179.91 0.000024 -0.08 -179.99 54. D(C 8,C 5,C 4,C 3) 0.31 0.000015 -0.05 0.26 55. D(C 6,C 5,C 4,H 12) 0.05 -0.000006 -0.02 0.03 56. D(H 13,C 6,C 5,C 8) -0.09 0.000075 -0.30 -0.39 57. D(H 13,C 6,C 5,C 4) 179.95 0.000107 -0.37 179.58 58. D(O 7,C 6,C 5,C 8) 179.81 -0.000024 0.11 179.91 59. D(O 7,C 6,C 5,C 4) -0.16 0.000009 0.05 -0.11 60. D(H 14,C 8,C 5,C 6) 0.43 -0.000115 0.17 0.59 61. D(H 14,C 8,C 5,C 4) -179.61 -0.000145 0.23 -179.38 62. D(C 1,C 8,C 5,C 6) 179.91 0.000059 -0.14 179.77 63. D(C 1,C 8,C 5,C 4) -0.13 0.000029 -0.08 -0.20 64. D(H 14,C 8,C 1,C 2) 179.44 0.000116 -0.17 179.27 65. D(H 14,C 8,C 1,O 0) 2.34 -0.000636 1.11 3.45 66. D(C 5,C 8,C 1,C 2) -0.05 -0.000044 0.13 0.08 67. D(C 5,C 8,C 1,O 0) -177.14 -0.000797 1.42 -175.73 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.245 %) Internal coordinates : 0.000 s ( 0.326 %) B/P matrices and projection : 0.000 s ( 7.178 %) Hessian update/contruction : 0.000 s ( 3.487 %) Making the step : 0.000 s ( 5.791 %) Converting the step to Cartesian: 0.000 s ( 0.836 %) Storing new data : 0.000 s ( 0.489 %) Checking convergence : 0.000 s ( 0.510 %) Final printing : 0.004 s (81.138 %) Total time : 0.005 s Time for energy+gradient : 4.354 s Time for complete geometry iter : 4.950 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.317130 -1.492716 0.594918 C -1.328016 -0.622301 0.246973 C -1.635248 0.714116 -0.090698 C -0.604569 1.638427 -0.363996 C 0.735996 1.235218 -0.303699 C 1.055784 -0.099451 0.035769 C 2.476277 -0.528681 0.106780 O 3.430619 0.199023 -0.113002 C 0.021710 -1.024221 0.307923 H -2.719599 -1.971342 -0.143517 H -2.697148 1.008288 -0.119612 H -0.871554 2.676969 -0.621426 H 1.550228 1.948376 -0.514208 H 2.641032 -1.616279 0.393958 H 0.261621 -2.065426 0.583837 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.378741 -2.820825 1.124232 1 C 6.0000 0 12.011 -2.509587 -1.175978 0.466712 2 C 6.0000 0 12.011 -3.090171 1.349483 -0.171394 3 C 6.0000 0 12.011 -1.142470 3.096178 -0.687853 4 C 6.0000 0 12.011 1.390830 2.334224 -0.573909 5 C 6.0000 0 12.011 1.995142 -0.187936 0.067593 6 C 6.0000 0 12.011 4.679486 -0.999063 0.201785 7 O 8.0000 0 15.999 6.482930 0.376100 -0.213542 8 C 6.0000 0 12.011 0.041026 -1.935496 0.581891 9 H 1.0000 0 1.008 -5.139297 -3.725296 -0.271207 10 H 1.0000 0 1.008 -5.096872 1.905389 -0.226034 11 H 1.0000 0 1.008 -1.646999 5.058738 -1.174325 12 H 1.0000 0 1.008 2.929507 3.681897 -0.971712 13 H 1.0000 0 1.008 4.990826 -3.054325 0.744474 14 H 1.0000 0 1.008 0.494392 -3.903089 1.103291 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.362730709610 0.00000000 0.00000000 C 2 1 0 1.412239926304 120.50283690 0.00000000 C 3 2 1 1.411149253435 120.48091539 175.74810270 C 4 3 2 1.401187721712 120.12992406 0.07674302 C 5 4 3 1.413805428610 119.89360440 359.80337706 C 6 5 4 1.485625142800 120.03309607 180.28421112 O 7 6 5 1.220092448501 124.53867463 359.88952540 C 2 1 3 1.409615283426 120.12148479 175.72859863 H 1 2 3 0.967651484537 115.02257605 88.56339183 H 3 2 1 1.102273016556 117.93066739 356.52328930 H 4 3 2 1.102779037831 119.02785666 180.23422824 H 5 4 3 1.102670742665 120.80673085 180.05746704 H 7 6 5 1.136875066206 115.27974109 179.58081228 H 9 2 1 1.103537017532 119.20912263 3.47811732 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.575187835447 0.00000000 0.00000000 C 2 1 0 2.668746696103 120.50283690 0.00000000 C 3 2 1 2.666685623079 120.48091539 175.74810270 C 4 3 2 2.647861056248 120.12992406 0.07674302 C 5 4 3 2.671705066724 119.89360440 359.80337706 C 6 5 4 2.807424657560 120.03309607 180.28421112 O 7 6 5 2.305640585732 124.53867463 359.88952540 C 2 1 3 2.663786839865 120.12148479 175.72859863 H 1 2 3 1.828596298858 115.02257605 88.56339183 H 3 2 1 2.082994126102 117.93066739 356.52328930 H 4 3 2 2.083950367729 119.02785666 180.23422824 H 5 4 3 2.083745719525 120.80673085 180.05746704 H 7 6 5 2.148382523613 115.27974109 179.58081228 H 9 2 1 2.085382741780 119.20912263 3.47811732 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2432 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6553 la=0 lb=0: 720 shell pairs la=1 lb=0: 874 shell pairs la=1 lb=1: 281 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 199 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.754699300382 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.883e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 73642 Total number of batches ... 1156 Average number of points per batch ... 63 Average number of grid points per atom ... 4909 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: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9844508089677788 0.00e+00 1.28e-03 9.95e-03 1.90e-02 0.700 0.1 2 -419.9850973531756040 -6.47e-04 1.10e-03 7.88e-03 1.43e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9855653849121495 -4.68e-04 7.89e-04 5.56e-03 1.01e-02 0.700 0.1 4 -419.9858876102625231 -3.22e-04 1.94e-03 1.32e-02 7.08e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9866568157423785 -7.69e-04 1.24e-04 8.25e-04 5.93e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9866578922670328 -1.08e-06 1.65e-04 1.59e-03 2.43e-04 0.1 7 -419.9866532033557291 4.69e-06 1.29e-04 1.44e-03 7.10e-04 0.1 8 -419.9866587201739208 -5.52e-06 9.53e-05 8.61e-04 9.87e-05 0.1 9 -419.9866579051420672 8.15e-07 6.34e-05 5.30e-04 1.23e-04 0.1 10 -419.9866590097781796 -1.10e-06 1.34e-05 9.45e-05 1.70e-05 0.1 11 -419.9866589934380841 1.63e-08 8.67e-06 5.56e-05 3.03e-05 0.1 12 -419.9866590205627404 -2.71e-08 3.44e-06 2.10e-05 4.36e-06 0.1 13 -419.9866590164570539 4.11e-09 2.45e-06 1.39e-05 1.16e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.98665902004956 Eh -11428.41800 eV Components: Nuclear Repulsion : 395.75469930038167 Eh 10769.03286 eV Electronic Energy : -815.74135832043123 Eh -22197.45086 eV One Electron Energy: -1354.89890348847734 Eh -36868.67353 eV Two Electron Energy: 539.15754516804611 Eh 14671.22267 eV Virial components: Potential Energy : -835.96580973002710 Eh -22747.78616 eV Kinetic Energy : 415.97915070997749 Eh 11319.36816 eV Virial Ratio : 2.00963391627497 DFT components: N(Alpha) : 31.999990055661 electrons N(Beta) : 31.999990055661 electrons N(Total) : 63.999980111321 electrons E(X) : -54.599756346169 Eh E(C) : -2.143400931016 Eh E(XC) : -56.743157277186 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.1057e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3940e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4467e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.9318e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1614e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9857e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015221608 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.001880628485 ------------------------- -------------------- ************************************************************ * 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 O : -0.000288195 -0.000250605 0.000067559 2 C : -0.000262507 -0.000137034 0.000044663 3 C : -0.000268821 0.000138049 -0.000023302 4 C : -0.000130238 0.000360473 -0.000090232 5 C : 0.000082035 0.000263709 -0.000072531 6 C : 0.000228630 -0.000024808 -0.000000568 7 C : 0.000367352 -0.000128662 0.000021787 8 O : 0.000345019 -0.000004972 -0.000009527 9 C : -0.000045929 -0.000242607 0.000069431 10 H : -0.000061119 -0.000052766 0.000006995 11 H : -0.000104767 0.000044483 -0.000005052 12 H : -0.000031086 0.000110376 -0.000027598 13 H : 0.000064227 0.000092960 -0.000026385 14 H : 0.000105753 -0.000041368 0.000007927 15 H : -0.000000352 -0.000127227 0.000036832 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 ... 0.0010177323 RMS gradient ... 0.0001517146 MAX gradient ... 0.0003673518 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.005911566 0.004444553 -0.014189886 2 C : -0.006984863 -0.004063510 0.005995633 3 C : -0.002639982 0.000186099 0.000297670 4 C : 0.003077048 0.004289737 -0.000919649 5 C : 0.001265566 -0.002537151 0.000567475 6 C : 0.004811831 0.000852048 0.000041742 7 C : -0.003222737 0.000796523 -0.000749184 8 O : 0.000849829 -0.000308277 0.000291337 9 C : -0.001760900 -0.002762905 0.000527435 10 H : -0.001763166 -0.001378585 0.008276042 11 H : -0.001252665 -0.000501364 0.000055846 12 H : -0.001478294 0.001063777 -0.000222800 13 H : -0.000196031 0.002611210 -0.000750238 14 H : 0.002896020 -0.001679138 0.000566044 15 H : 0.000486778 -0.001013018 0.000212533 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000704355 0.0000686146 -0.0000328898 Norm of the Cartesian gradient ... 0.0234050453 RMS gradient ... 0.0034890182 MAX gradient ... 0.0141898859 ------- TIMINGS ------- Total SCF gradient time .... 0.399 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.014 sec ( 3.5%) RI-J Coulomb gradient .... 0.105 sec ( 26.4%) XC gradient .... 0.248 sec ( 62.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.001880628 Eh Current gradient norm .... 0.023405045 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 .... 0.994449775 Lowest eigenvalues of augmented Hessian: -0.001435863 0.016200397 0.016240966 0.025151244 0.025543049 Length of the computed step .... 0.105799591 The final length of the internal step .... 0.105799591 Converting the step to Cartesian space: Initial RMS(Int)= 0.0129254773 Transforming coordinates: Iter 0: RMS(Cart)= 0.0225226095 RMS(Int)= 1.0843430497 Iter 5: RMS(Cart)= 0.0000000423 RMS(Int)= 0.0000000304 done Storing new coordinates .... done The predicted energy change is .... -0.000725968 Previously predicted energy change .... -0.002955680 Actually observed energy change .... -0.003677043 Ratio of predicted to observed change .... 1.244059860 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0036770432 0.0000050000 NO RMS gradient 0.0023093196 0.0001000000 NO MAX gradient 0.0128017718 0.0003000000 NO RMS step 0.0129254773 0.0020000000 NO MAX step 0.0798544164 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0065 Max(Angles) 4.58 Max(Dihed) 1.88 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,O 0) 1.3627 -0.006480 0.0065 1.3692 2. B(C 2,C 1) 1.4122 0.002215 0.0018 1.4140 3. B(C 3,C 2) 1.4111 0.004429 -0.0015 1.4096 4. B(C 4,C 3) 1.4012 0.002780 -0.0005 1.4007 5. B(C 5,C 4) 1.4138 0.003123 0.0010 1.4148 6. B(C 6,C 5) 1.4856 0.000849 0.0024 1.4880 7. B(O 7,C 6) 1.2201 0.000429 -0.0025 1.2176 8. B(C 8,C 5) 1.4137 0.004979 -0.0013 1.4124 9. B(C 8,C 1) 1.4096 0.003320 -0.0006 1.4090 10. B(H 9,O 0) 0.9677 -0.004897 0.0045 0.9721 11. B(H 10,C 2) 1.1023 0.001072 -0.0009 1.1014 12. B(H 11,C 3) 1.1028 0.001412 -0.0002 1.1026 13. B(H 12,C 4) 1.1027 0.001687 -0.0013 1.1013 14. B(H 13,C 6) 1.1369 0.002169 0.0022 1.1391 15. B(H 14,C 8) 1.1035 0.001115 -0.0006 1.1029 16. A(C 1,O 0,H 9) 115.02 0.012802 -4.58 110.45 17. A(O 0,C 1,C 8) 120.12 -0.000424 0.31 120.43 18. A(C 2,C 1,C 8) 119.24 0.000345 -0.09 119.15 19. A(O 0,C 1,C 2) 120.50 0.000063 -0.25 120.26 20. A(C 1,C 2,C 3) 120.48 -0.000046 -0.06 120.42 21. A(C 3,C 2,H 10) 121.58 0.000868 -0.24 121.34 22. A(C 1,C 2,H 10) 117.93 -0.000823 0.30 118.23 23. A(C 2,C 3,H 11) 119.03 -0.001020 0.29 119.32 24. A(C 2,C 3,C 4) 120.13 -0.000403 0.36 120.49 25. A(C 4,C 3,H 11) 120.84 0.001423 -0.66 120.18 26. A(C 5,C 4,H 12) 119.30 0.001679 -0.52 118.78 27. A(C 3,C 4,C 5) 119.89 0.001096 -0.53 119.36 28. A(C 3,C 4,H 12) 120.81 -0.002775 1.05 121.86 29. A(C 4,C 5,C 6) 120.03 0.000103 -0.09 119.94 30. A(C 4,C 5,C 8) 119.89 -0.001188 0.40 120.29 31. A(C 6,C 5,C 8) 120.08 0.001085 -0.32 119.76 32. A(C 5,C 6,O 7) 124.54 -0.000611 0.51 125.05 33. A(O 7,C 6,H 13) 120.18 -0.002493 0.65 120.83 34. A(C 5,C 6,H 13) 115.28 0.003102 -1.16 114.12 35. A(C 5,C 8,H 14) 120.42 -0.000362 0.20 120.62 36. A(C 1,C 8,C 5) 120.37 0.000196 -0.09 120.28 37. A(C 1,C 8,H 14) 119.21 0.000166 -0.11 119.10 38. D(C 2,C 1,O 0,H 9) 88.56 0.000669 -1.88 86.68 39. D(C 8,C 1,O 0,H 9) -95.71 0.000430 -1.63 -97.34 40. D(C 3,C 2,C 1,C 8) -0.02 -0.000029 0.07 0.05 41. D(H 10,C 2,C 1,O 0) -3.48 -0.000267 0.33 -3.15 42. D(C 3,C 2,C 1,O 0) 175.75 -0.000298 0.35 176.10 43. D(H 10,C 2,C 1,C 8) -179.24 0.000002 0.05 -179.20 44. D(C 4,C 3,C 2,C 1) 0.08 0.000051 -0.12 -0.04 45. D(H 11,C 3,C 2,H 10) -0.57 -0.000040 0.03 -0.54 46. D(H 11,C 3,C 2,C 1) -179.77 0.000006 -0.00 -179.77 47. D(C 4,C 3,C 2,H 10) 179.27 0.000005 -0.09 179.18 48. D(H 12,C 4,C 3,C 2) -179.94 -0.000065 0.15 -179.79 49. D(H 12,C 4,C 3,H 11) -0.10 -0.000023 0.03 -0.07 50. D(C 5,C 4,C 3,H 11) 179.64 -0.000015 -0.00 179.64 51. D(C 5,C 4,C 3,C 2) -0.20 -0.000057 0.12 -0.08 52. D(C 6,C 5,C 4,C 3) -179.72 0.000016 -0.01 -179.72 53. D(C 8,C 5,C 4,H 12) -179.99 0.000031 -0.10 -180.09 54. D(C 8,C 5,C 4,C 3) 0.26 0.000034 -0.06 0.19 55. D(C 6,C 5,C 4,H 12) 0.03 0.000013 -0.04 -0.01 56. D(H 13,C 6,C 5,C 8) -0.39 -0.000195 0.84 0.44 57. D(H 13,C 6,C 5,C 4) 179.58 -0.000178 0.78 180.36 58. D(O 7,C 6,C 5,C 8) 179.92 0.000204 -0.93 178.99 59. D(O 7,C 6,C 5,C 4) -0.11 0.000221 -0.98 -1.10 60. D(H 14,C 8,C 5,C 6) 0.60 0.000050 -0.08 0.53 61. D(H 14,C 8,C 5,C 4) -179.37 0.000032 -0.02 -179.39 62. D(C 1,C 8,C 5,C 6) 179.77 0.000008 -0.05 179.73 63. D(C 1,C 8,C 5,C 4) -0.20 -0.000010 0.01 -0.19 64. D(H 14,C 8,C 1,C 2) 179.26 -0.000037 0.02 179.28 65. D(H 14,C 8,C 1,O 0) 3.48 0.000211 -0.21 3.26 66. D(C 5,C 8,C 1,C 2) 0.08 0.000010 -0.02 0.06 67. D(C 5,C 8,C 1,O 0) -175.70 0.000257 -0.25 -175.95 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.674 %) Internal coordinates : 0.000 s ( 0.771 %) B/P matrices and projection : 0.000 s (17.582 %) Hessian update/contruction : 0.000 s ( 7.466 %) Making the step : 0.000 s (13.632 %) Converting the step to Cartesian: 0.000 s ( 1.830 %) Storing new data : 0.000 s ( 1.060 %) Checking convergence : 0.000 s ( 1.156 %) Final printing : 0.001 s (55.780 %) Total time : 0.002 s Time for energy+gradient : 4.260 s Time for complete geometry iter : 4.856 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.319600 -1.503233 0.607913 C -1.325181 -0.629236 0.258598 C -1.638058 0.706360 -0.084541 C -0.611206 1.630508 -0.364756 C 0.732499 1.239363 -0.306308 C 1.052352 -0.094852 0.039001 C 2.475705 -0.522611 0.110985 O 3.433213 0.191120 -0.126520 C 0.025996 -1.024169 0.317961 H -2.692729 -1.926993 -0.183414 H -2.698551 1.002176 -0.113259 H -0.875548 2.668401 -0.626622 H 1.552602 1.943478 -0.517467 H 2.619024 -1.617376 0.391052 H 0.269483 -2.062936 0.597377 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.383408 -2.840698 1.148790 1 C 6.0000 0 12.011 -2.504229 -1.189085 0.488679 2 C 6.0000 0 12.011 -3.095481 1.334828 -0.159759 3 C 6.0000 0 12.011 -1.155012 3.081215 -0.689288 4 C 6.0000 0 12.011 1.384223 2.342056 -0.578839 5 C 6.0000 0 12.011 1.988658 -0.179244 0.073702 6 C 6.0000 0 12.011 4.678404 -0.987592 0.209730 7 O 8.0000 0 15.999 6.487832 0.361164 -0.239089 8 C 6.0000 0 12.011 0.049125 -1.935399 0.600860 9 H 1.0000 0 1.008 -5.088520 -3.641490 -0.346602 10 H 1.0000 0 1.008 -5.099522 1.893839 -0.214029 11 H 1.0000 0 1.008 -1.654545 5.042547 -1.184144 12 H 1.0000 0 1.008 2.933992 3.672642 -0.977870 13 H 1.0000 0 1.008 4.949238 -3.056398 0.738980 14 H 1.0000 0 1.008 0.509249 -3.898384 1.128880 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369218420758 0.00000000 0.00000000 C 2 1 0 1.414020918638 120.27335464 0.00000000 C 3 2 1 1.409607826319 120.41766035 176.08796974 C 4 3 2 1.400698308452 120.49427521 359.95230699 C 5 4 3 1.414804642636 119.36721530 359.92263845 C 6 5 4 1.487982626886 119.94471896 180.27831724 O 7 6 5 1.217637842845 125.04826839 358.90648754 C 2 1 3 1.408962178372 120.45166901 175.98169728 H 1 2 3 0.972109937430 110.44725445 86.68153855 H 3 2 1 1.101352706812 118.23459610 356.83953446 H 4 3 2 1.102574779178 119.32148173 180.23360803 H 5 4 3 1.101333092953 121.85778209 180.21395841 H 7 6 5 1.139073532304 114.11339707 180.36007466 H 9 2 1 1.102903160377 119.10354024 3.25312676 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.587447832752 0.00000000 0.00000000 C 2 1 0 2.672112283862 120.27335464 0.00000000 C 3 2 1 2.663772747975 120.41766035 176.08796974 C 4 3 2 2.646936199221 120.49427521 359.95230699 C 5 4 3 2.673593307583 119.36721530 359.92263845 C 6 5 4 2.811879656848 119.94471896 180.27831724 O 7 6 5 2.301002053276 125.04826839 358.90648754 C 2 1 3 2.662552650177 120.45166901 175.98169728 H 1 2 3 1.837021553806 110.44725445 86.68153855 H 3 2 1 2.081254992728 118.23459610 356.83953446 H 4 3 2 2.083564374816 119.32148173 180.23360803 H 5 4 3 2.081217927906 121.85778209 180.21395841 H 7 6 5 2.152537022452 114.11339707 180.36007466 H 9 2 1 2.084184925349 119.10354024 3.25312676 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2432 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6555 la=0 lb=0: 720 shell pairs la=1 lb=0: 874 shell pairs la=1 lb=1: 281 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 199 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 395.664528903821 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.888e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 73650 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4910 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9863462327708135 0.00e+00 6.54e-04 6.51e-03 1.43e-02 0.700 0.1 2 -419.9866860492904266 -3.40e-04 5.82e-04 5.78e-03 1.03e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9869383707008978 -2.52e-04 4.43e-04 4.27e-03 7.39e-03 0.700 0.1 4 -419.9871143493251680 -1.76e-04 1.09e-03 1.02e-02 5.17e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9875270389954380 -4.13e-04 7.16e-05 6.72e-04 5.29e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9875268898543368 1.49e-07 1.86e-04 2.32e-03 2.66e-04 0.1 7 -419.9875204054960136 6.48e-06 1.46e-04 1.89e-03 8.74e-04 0.1 8 -419.9875276849541592 -7.28e-06 2.47e-05 2.04e-04 2.53e-05 0.1 9 -419.9875276193742479 6.56e-08 1.54e-05 1.49e-04 5.33e-05 0.1 10 -419.9875277041998629 -8.48e-08 8.87e-06 5.79e-05 1.05e-05 0.1 11 -419.9875276946877989 9.51e-09 6.04e-06 4.16e-05 1.99e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.98752770806271 Eh -11428.44164 eV Components: Nuclear Repulsion : 395.66452890382146 Eh 10766.57919 eV Electronic Energy : -815.65205661188418 Eh -22195.02083 eV One Electron Energy: -1354.68262845154504 Eh -36862.78839 eV Two Electron Energy: 539.03057183966087 Eh 14667.76755 eV Virial components: Potential Energy : -835.97411274870012 Eh -22748.01209 eV Kinetic Energy : 415.98658504063741 Eh 11319.57045 eV Virial Ratio : 2.00961796079803 DFT components: N(Alpha) : 31.999989476813 electrons N(Beta) : 31.999989476813 electrons N(Total) : 63.999978953626 electrons E(X) : -54.597815611402 Eh E(C) : -2.143296059563 Eh E(XC) : -56.741111670965 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.5121e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1564e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.0443e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.2878e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9913e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.0167e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015229371 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.002757078748 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000288096 -0.000251274 0.000062369 2 C : -0.000263091 -0.000138400 0.000046299 3 C : -0.000269518 0.000136374 -0.000022843 4 C : -0.000130513 0.000359433 -0.000090926 5 C : 0.000081068 0.000265771 -0.000073548 6 C : 0.000227535 -0.000023064 -0.000000354 7 C : 0.000367338 -0.000127403 0.000022003 8 O : 0.000345431 -0.000005727 -0.000011635 9 C : -0.000044127 -0.000242501 0.000071537 10 H : -0.000060535 -0.000051637 0.000011255 11 H : -0.000104993 0.000044543 -0.000004824 12 H : -0.000031267 0.000110260 -0.000028060 13 H : 0.000064389 0.000092698 -0.000026709 14 H : 0.000106001 -0.000041879 0.000007693 15 H : 0.000000378 -0.000127193 0.000037743 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 ... 0.0010179611 RMS gradient ... 0.0001517487 MAX gradient ... 0.0003673377 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.002848141 0.004790167 -0.004399331 2 C : -0.005702650 -0.007115939 0.002688791 3 C : -0.003572918 0.001923960 0.000015978 4 C : 0.001439763 0.001033501 -0.000006931 5 C : 0.002007543 0.002252094 -0.000716611 6 C : 0.001648154 -0.001028903 -0.000448507 7 C : 0.001382252 0.005383410 0.001423697 8 O : -0.000835344 -0.002181674 -0.000418680 9 C : 0.000136244 -0.002665077 0.000226186 10 H : 0.000369883 -0.000653032 0.002472256 11 H : -0.000616091 -0.000268038 -0.000099462 12 H : -0.000417930 0.000972037 -0.000224460 13 H : 0.000199044 0.001098120 -0.000312988 14 H : 0.001050439 -0.002857479 -0.000260439 15 H : 0.000063468 -0.000683149 0.000060501 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000569528 0.0000434749 -0.0000266204 Norm of the Cartesian gradient ... 0.0154655522 RMS gradient ... 0.0023054684 MAX gradient ... 0.0071159386 ------- TIMINGS ------- Total SCF gradient time .... 0.422 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.014 sec ( 3.4%) RI-J Coulomb gradient .... 0.113 sec ( 26.9%) XC gradient .... 0.261 sec ( 61.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.002757079 Eh Current gradient norm .... 0.015465552 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 .... 0.987529676 Lowest eigenvalues of augmented Hessian: -0.000732113 0.016199373 0.017698641 0.023673612 0.025160997 Length of the computed step .... 0.159421000 The final length of the internal step .... 0.159421000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0194763750 Transforming coordinates: Iter 0: RMS(Cart)= 0.0254011744 RMS(Int)= 1.0748593703 Iter 5: RMS(Cart)= 0.0000000231 RMS(Int)= 0.0000000177 done Storing new coordinates .... done The predicted energy change is .... -0.000375360 Previously predicted energy change .... -0.000725968 Actually observed energy change .... -0.000876450 Ratio of predicted to observed change .... 1.207285727 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008764503 0.0000050000 NO RMS gradient 0.0014736202 0.0001000000 NO MAX gradient 0.0054703991 0.0003000000 NO RMS step 0.0194763750 0.0020000000 NO MAX step 0.0654148367 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0084 Max(Angles) 2.73 Max(Dihed) 3.75 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,O 0) 1.3692 -0.005470 0.0084 1.3777 2. B(C 2,C 1) 1.4140 0.003593 -0.0020 1.4120 3. B(C 3,C 2) 1.4096 0.003646 -0.0035 1.4061 4. B(C 4,C 3) 1.4007 0.002203 -0.0018 1.3989 5. B(C 5,C 4) 1.4148 0.003564 -0.0022 1.4126 6. B(C 6,C 5) 1.4880 0.001465 -0.0002 1.4878 7. B(O 7,C 6) 1.2176 -0.001854 -0.0001 1.2176 8. B(C 8,C 5) 1.4124 0.004324 -0.0039 1.4085 9. B(C 8,C 1) 1.4090 0.003390 -0.0031 1.4059 10. B(H 9,O 0) 0.9721 -0.001867 0.0033 0.9754 11. B(H 10,C 2) 1.1014 0.000524 -0.0009 1.1004 12. B(H 11,C 3) 1.1026 0.001068 -0.0012 1.1013 13. B(H 12,C 4) 1.1013 0.000910 -0.0015 1.0998 14. B(H 13,C 6) 1.1391 0.002814 -0.0025 1.1366 15. B(H 14,C 8) 1.1029 0.000673 -0.0010 1.1019 16. A(C 1,O 0,H 9) 110.45 0.002805 -2.73 107.72 17. A(O 0,C 1,C 8) 120.45 0.001109 0.00 120.46 18. A(C 2,C 1,C 8) 119.15 -0.000304 0.01 119.16 19. A(O 0,C 1,C 2) 120.27 -0.000823 0.01 120.28 20. A(C 1,C 2,C 3) 120.42 -0.000246 0.01 120.42 21. A(C 3,C 2,H 10) 121.34 0.000526 -0.21 121.13 22. A(C 1,C 2,H 10) 118.23 -0.000280 0.20 118.44 23. A(C 2,C 3,H 11) 119.32 -0.000645 0.24 119.56 24. A(C 2,C 3,C 4) 120.49 0.000941 0.05 120.54 25. A(C 4,C 3,H 11) 120.18 -0.000296 -0.29 119.89 26. A(C 5,C 4,H 12) 118.77 0.001017 -0.44 118.34 27. A(C 3,C 4,C 5) 119.37 -0.000541 -0.17 119.19 28. A(C 3,C 4,H 12) 121.86 -0.000477 0.61 122.47 29. A(C 4,C 5,C 6) 119.94 -0.000433 0.03 119.97 30. A(C 4,C 5,C 8) 120.29 0.000104 0.18 120.47 31. A(C 6,C 5,C 8) 119.76 0.000329 -0.20 119.56 32. A(C 5,C 6,O 7) 125.05 0.001099 0.09 125.14 33. A(O 7,C 6,H 13) 120.82 -0.001353 0.51 121.33 34. A(C 5,C 6,H 13) 114.11 0.000213 -0.62 113.50 35. A(C 5,C 8,H 14) 120.62 0.000062 0.10 120.72 36. A(C 1,C 8,C 5) 120.27 0.000046 -0.07 120.21 37. A(C 1,C 8,H 14) 119.10 -0.000109 -0.03 119.07 38. D(C 2,C 1,O 0,H 9) 86.68 0.000947 -3.19 83.49 39. D(C 8,C 1,O 0,H 9) -97.34 0.000634 -2.62 -99.96 40. D(C 3,C 2,C 1,C 8) 0.05 -0.000092 0.24 0.30 41. D(H 10,C 2,C 1,O 0) -3.16 -0.000299 0.72 -2.44 42. D(C 3,C 2,C 1,O 0) 176.09 -0.000345 0.83 176.91 43. D(H 10,C 2,C 1,C 8) -179.19 -0.000047 0.14 -179.05 44. D(C 4,C 3,C 2,C 1) -0.05 0.000066 -0.18 -0.22 45. D(H 11,C 3,C 2,H 10) -0.54 -0.000009 0.01 -0.53 46. D(H 11,C 3,C 2,C 1) -179.77 0.000044 -0.10 -179.87 47. D(C 4,C 3,C 2,H 10) 179.18 0.000013 -0.07 179.11 48. D(H 12,C 4,C 3,C 2) -179.79 -0.000006 0.05 -179.74 49. D(H 12,C 4,C 3,H 11) -0.07 0.000015 -0.02 -0.09 50. D(C 5,C 4,C 3,H 11) 179.64 -0.000008 0.00 179.64 51. D(C 5,C 4,C 3,C 2) -0.08 -0.000030 0.08 -0.00 52. D(C 6,C 5,C 4,C 3) -179.72 0.000067 -0.14 -179.86 53. D(C 8,C 5,C 4,H 12) 179.91 -0.000007 -0.02 179.90 54. D(C 8,C 5,C 4,C 3) 0.20 0.000020 -0.05 0.15 55. D(C 6,C 5,C 4,H 12) -0.00 0.000040 -0.11 -0.12 56. D(H 13,C 6,C 5,C 8) 0.44 0.000934 -3.65 -3.21 57. D(H 13,C 6,C 5,C 4) -179.64 0.000887 -3.55 -183.19 58. D(O 7,C 6,C 5,C 8) 178.99 -0.000929 3.65 182.64 59. D(O 7,C 6,C 5,C 4) -1.09 -0.000976 3.75 2.65 60. D(H 14,C 8,C 5,C 6) 0.52 0.000010 0.01 0.54 61. D(H 14,C 8,C 5,C 4) -179.39 0.000057 -0.08 -179.48 62. D(C 1,C 8,C 5,C 6) 179.73 -0.000095 0.21 179.94 63. D(C 1,C 8,C 5,C 4) -0.19 -0.000048 0.12 -0.07 64. D(H 14,C 8,C 1,C 2) 179.28 -0.000020 -0.01 179.26 65. D(H 14,C 8,C 1,O 0) 3.25 0.000312 -0.58 2.68 66. D(C 5,C 8,C 1,C 2) 0.06 0.000082 -0.21 -0.15 67. D(C 5,C 8,C 1,O 0) -175.96 0.000414 -0.78 -176.74 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.601 %) Internal coordinates : 0.000 s ( 2.954 %) B/P matrices and projection : 0.001 s (18.670 %) Hessian update/contruction : 0.000 s ( 5.727 %) Making the step : 0.000 s (10.755 %) Converting the step to Cartesian: 0.000 s ( 1.240 %) Storing new data : 0.000 s ( 0.676 %) Checking convergence : 0.000 s ( 0.789 %) Final printing : 0.003 s (57.565 %) Total time : 0.004 s Time for energy+gradient : 4.126 s Time for complete geometry iter : 4.700 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.315560 -1.517909 0.613939 C -1.318129 -0.633281 0.266766 C -1.635288 0.700184 -0.072396 C -0.614943 1.622619 -0.364118 C 0.728397 1.234874 -0.318198 C 1.049752 -0.097126 0.025389 C 2.472836 -0.527377 0.082411 O 3.431436 0.199862 -0.103743 C 0.031042 -1.025523 0.315328 H -2.692044 -1.879218 -0.210181 H -2.694379 0.998378 -0.091370 H -0.878276 2.659734 -0.624830 H 1.551568 1.930874 -0.536176 H 2.606228 -1.602808 0.425105 H 0.277361 -2.063283 0.592073 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.375775 -2.868433 1.160177 1 C 6.0000 0 12.011 -2.490903 -1.196727 0.504114 2 C 6.0000 0 12.011 -3.090246 1.323156 -0.136809 3 C 6.0000 0 12.011 -1.162073 3.066305 -0.688083 4 C 6.0000 0 12.011 1.376471 2.333573 -0.601306 5 C 6.0000 0 12.011 1.983744 -0.183542 0.047979 6 C 6.0000 0 12.011 4.672983 -0.996598 0.155735 7 O 8.0000 0 15.999 6.484474 0.377684 -0.196045 8 C 6.0000 0 12.011 0.058660 -1.937957 0.595883 9 H 1.0000 0 1.008 -5.087225 -3.551207 -0.397185 10 H 1.0000 0 1.008 -5.091638 1.886661 -0.172664 11 H 1.0000 0 1.008 -1.659701 5.026169 -1.180757 12 H 1.0000 0 1.008 2.932038 3.648823 -1.013227 13 H 1.0000 0 1.008 4.925057 -3.028868 0.803333 14 H 1.0000 0 1.008 0.524137 -3.899040 1.118856 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.377666886547 0.00000000 0.00000000 C 2 1 0 1.412001729445 120.28580532 0.00000000 C 3 2 1 1.406090921484 120.42285702 176.90412437 C 4 3 2 1.398934514671 120.54267445 359.77380277 C 5 4 3 1.412637294230 119.19471652 0.00000000 C 6 5 4 1.487795738308 119.97301317 180.13494429 O 7 6 5 1.217555673536 125.06332561 2.65455647 C 2 1 3 1.405871331308 120.46036696 176.56041311 H 1 2 3 0.975427012759 107.72073885 83.48501619 H 3 2 1 1.100433190004 118.43920323 357.55337079 H 4 3 2 1.101327525526 119.56314208 180.13323059 H 5 4 3 1.099791277366 122.46744302 180.26450160 H 7 6 5 1.136566862374 113.41862612 176.80981061 H 9 2 1 1.101911081338 119.07526677 2.66712066 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.603413119346 0.00000000 0.00000000 C 2 1 0 2.668296569274 120.28580532 0.00000000 C 3 2 1 2.657126760997 120.42285702 176.90412437 C 4 3 2 2.643603112018 120.54267445 359.77380277 C 5 4 3 2.669497612659 119.19471652 0.00000000 C 6 5 4 2.811526488618 119.97301317 180.13494429 O 7 6 5 2.300846775785 125.06332561 2.65455647 C 2 1 3 2.656711795704 120.46036696 176.56041311 H 1 2 3 1.843289917744 107.72073885 83.48501619 H 3 2 1 2.079517357785 118.43920323 357.55337079 H 4 3 2 2.081207406994 119.56314208 180.13323059 H 5 4 3 2.078304318698 122.46744302 180.26450160 H 7 6 5 2.147800102776 113.41862612 176.80981061 H 9 2 1 2.082310167661 119.07526677 2.66712066 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2436 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6562 la=0 lb=0: 721 shell pairs la=1 lb=0: 874 shell pairs la=1 lb=1: 282 shell pairs la=2 lb=0: 318 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.012799248809 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.835e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 73661 Total number of batches ... 1156 Average number of points per batch ... 63 Average number of grid points per atom ... 4911 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: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9850917154403760 0.00e+00 8.18e-04 8.15e-03 1.74e-02 0.700 0.1 2 -419.9857400383001504 -6.48e-04 7.42e-04 7.26e-03 1.35e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9862349522214799 -4.95e-04 5.62e-04 5.30e-03 9.78e-03 0.700 0.1 4 -419.9865838327151550 -3.49e-04 1.39e-03 1.26e-02 7.01e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9873994918028757 -8.16e-04 6.57e-05 3.63e-04 2.72e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9874008891473522 -1.40e-06 1.17e-04 5.11e-04 2.06e-04 0.1 7 -419.9874014444045542 -5.55e-07 6.09e-05 4.80e-04 1.23e-04 0.1 8 -419.9874015602753161 -1.16e-07 5.06e-05 3.95e-04 1.01e-04 0.1 9 -419.9874017278492602 -1.68e-07 3.70e-05 2.55e-04 7.33e-05 0.1 10 -419.9874016763837972 5.15e-08 2.95e-05 1.41e-04 6.23e-05 0.1 11 -419.9874018240744817 -1.48e-07 7.81e-06 6.93e-05 1.14e-05 0.1 12 -419.9874018211228304 2.95e-09 4.95e-06 4.86e-05 2.30e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.98740182928191 Eh -11428.43821 eV Components: Nuclear Repulsion : 396.01279924880885 Eh 10776.05611 eV Electronic Energy : -816.00020107809075 Eh -22204.49433 eV One Electron Energy: -1355.35432031002756 Eh -36881.06605 eV Two Electron Energy: 539.35411923193681 Eh 14676.57173 eV Virial components: Potential Energy : -836.01120090901486 Eh -22749.02131 eV Kinetic Energy : 416.02379907973301 Eh 11320.58310 eV Virial Ratio : 2.00952734617182 DFT components: N(Alpha) : 31.999983424037 electrons N(Beta) : 31.999983424037 electrons N(Total) : 63.999966848075 electrons E(X) : -54.604030473083 Eh E(C) : -2.143767884486 Eh E(XC) : -56.747798357569 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.9517e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8585e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.9527e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7220e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2992e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.8171e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015252826 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.002654655769 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000288447 -0.000251608 0.000059150 2 C : -0.000262868 -0.000138270 0.000048243 3 C : -0.000269404 0.000135673 -0.000020101 4 C : -0.000131479 0.000358664 -0.000090146 5 C : 0.000079623 0.000264908 -0.000076407 6 C : 0.000226139 -0.000022578 -0.000003112 7 C : 0.000367699 -0.000127597 0.000017950 8 O : 0.000346245 -0.000003732 -0.000007893 9 C : -0.000042608 -0.000241960 0.000070470 10 H : -0.000060299 -0.000051561 0.000014438 11 H : -0.000105185 0.000044898 -0.000003567 12 H : -0.000031591 0.000110496 -0.000027945 13 H : 0.000064876 0.000092177 -0.000027580 14 H : 0.000106487 -0.000041991 0.000008929 15 H : 0.000000815 -0.000127520 0.000037570 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 ... 0.0010173531 RMS gradient ... 0.0001516580 MAX gradient ... 0.0003676988 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.001119094 0.002696754 0.002165938 2 C : -0.001592846 -0.004929298 -0.000477941 3 C : -0.001493651 0.002239783 0.000132947 4 C : -0.000157797 -0.001545223 0.000407072 5 C : 0.001290836 0.003119717 -0.000664958 6 C : -0.000979203 -0.000607696 0.003707633 7 C : 0.002267555 0.000601788 -0.011968055 8 O : -0.001085812 -0.000498004 0.004319035 9 C : 0.001235644 -0.000368028 -0.000286067 10 H : 0.001745739 -0.000352711 -0.001319656 11 H : 0.000084577 -0.000142973 -0.000110140 12 H : 0.000317708 0.000251898 -0.000107334 13 H : 0.000058973 -0.000239258 0.000074358 14 H : -0.000436513 -0.000201709 0.004064307 15 H : -0.000136116 -0.000025040 0.000062860 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000682767 -0.0000073578 -0.0000101817 Norm of the Cartesian gradient ... 0.0164186123 RMS gradient ... 0.0024475422 MAX gradient ... 0.0119680554 ------- TIMINGS ------- Total SCF gradient time .... 0.453 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.020 sec ( 4.4%) RI-J Coulomb gradient .... 0.145 sec ( 32.1%) XC gradient .... 0.255 sec ( 56.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.002654656 Eh Current gradient norm .... 0.016418612 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.992499706 Lowest eigenvalues of augmented Hessian: -0.000991594 0.016201021 0.017517879 0.025142903 0.028502090 Length of the computed step .... 0.123170836 The final length of the internal step .... 0.123170836 Converting the step to Cartesian space: Initial RMS(Int)= 0.0150477126 Transforming coordinates: Iter 0: RMS(Cart)= 0.0167917737 RMS(Int)= 0.7612724426 done Storing new coordinates .... done The predicted energy change is .... -0.000503319 Previously predicted energy change .... -0.000375360 Actually observed energy change .... 0.000102423 Ratio of predicted to observed change .... 0.272866262 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0001024230 0.0000050000 NO RMS gradient 0.0012256636 0.0001000000 NO MAX gradient 0.0038972591 0.0003000000 NO RMS step 0.0150477126 0.0020000000 NO MAX step 0.0536263879 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0037 Max(Angles) 0.20 Max(Dihed) 3.07 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,O 0) 1.3777 -0.001746 0.0037 1.3814 2. B(C 2,C 1) 1.4120 0.002110 -0.0027 1.4093 3. B(C 3,C 2) 1.4061 0.000642 -0.0020 1.4041 4. B(C 4,C 3) 1.3989 0.000310 -0.0011 1.3979 5. B(C 5,C 4) 1.4126 0.001407 -0.0022 1.4104 6. B(C 6,C 5) 1.4878 0.000604 -0.0012 1.4865 7. B(O 7,C 6) 1.2176 -0.001812 0.0012 1.2188 8. B(C 8,C 5) 1.4085 0.000898 -0.0024 1.4061 9. B(C 8,C 1) 1.4059 0.001298 -0.0022 1.4036 10. B(H 9,O 0) 0.9754 0.000573 0.0004 0.9758 11. B(H 10,C 2) 1.1004 -0.000118 -0.0002 1.1002 12. B(H 11,C 3) 1.1013 0.000187 -0.0009 1.1004 13. B(H 12,C 4) 1.0998 -0.000122 -0.0005 1.0993 14. B(H 13,C 6) 1.1366 0.001365 -0.0033 1.1333 15. B(H 14,C 8) 1.1019 0.000009 -0.0004 1.1015 16. A(C 1,O 0,H 9) 107.72 -0.002990 0.06 107.78 17. A(O 0,C 1,C 8) 120.46 0.001625 -0.20 120.26 18. A(C 2,C 1,C 8) 119.17 -0.000701 0.07 119.24 19. A(O 0,C 1,C 2) 120.29 -0.000933 0.14 120.43 20. A(C 1,C 2,C 3) 120.42 -0.000129 0.03 120.46 21. A(C 3,C 2,H 10) 121.13 0.000149 -0.06 121.08 22. A(C 1,C 2,H 10) 118.44 -0.000021 0.03 118.47 23. A(C 2,C 3,H 11) 119.56 -0.000167 0.06 119.62 24. A(C 2,C 3,C 4) 120.54 0.001113 -0.16 120.38 25. A(C 4,C 3,H 11) 119.89 -0.000946 0.10 120.00 26. A(C 5,C 4,H 12) 118.34 0.000310 -0.11 118.22 27. A(C 3,C 4,C 5) 119.19 -0.001089 0.14 119.34 28. A(C 3,C 4,H 12) 122.47 0.000780 -0.03 122.44 29. A(C 4,C 5,C 6) 119.97 -0.000495 0.08 120.05 30. A(C 4,C 5,C 8) 120.47 0.000718 -0.07 120.40 31. A(C 6,C 5,C 8) 119.56 -0.000224 -0.01 119.55 32. A(C 5,C 6,O 7) 125.06 0.000940 -0.19 124.87 33. A(O 7,C 6,H 13) 121.26 0.000063 0.07 121.33 34. A(C 5,C 6,H 13) 113.42 -0.001682 0.10 113.52 35. A(C 5,C 8,H 14) 120.72 0.000104 -0.01 120.70 36. A(C 1,C 8,C 5) 120.20 0.000089 -0.02 120.19 37. A(C 1,C 8,H 14) 119.08 -0.000192 0.03 119.11 38. D(C 2,C 1,O 0,H 9) 83.49 0.001329 -2.58 80.90 39. D(C 8,C 1,O 0,H 9) -99.95 0.001128 -2.21 -102.16 40. D(C 3,C 2,C 1,C 8) 0.30 -0.000052 0.16 0.46 41. D(H 10,C 2,C 1,O 0) -2.45 -0.000162 0.47 -1.97 42. D(C 3,C 2,C 1,O 0) 176.90 -0.000170 0.53 177.44 43. D(H 10,C 2,C 1,C 8) -179.05 -0.000044 0.10 -178.95 44. D(C 4,C 3,C 2,C 1) -0.23 0.000051 -0.10 -0.33 45. D(H 11,C 3,C 2,H 10) -0.53 0.000000 -0.00 -0.54 46. D(H 11,C 3,C 2,C 1) -179.87 0.000010 -0.07 -179.93 47. D(C 4,C 3,C 2,H 10) 179.11 0.000042 -0.04 179.07 48. D(H 12,C 4,C 3,C 2) -179.74 -0.000079 0.04 -179.69 49. D(H 12,C 4,C 3,H 11) -0.10 -0.000035 0.00 -0.09 50. D(C 5,C 4,C 3,H 11) 179.64 0.000089 -0.07 179.57 51. D(C 5,C 4,C 3,C 2) -0.00 0.000045 -0.03 -0.03 52. D(C 6,C 5,C 4,C 3) -179.87 -0.000247 0.13 -179.73 53. D(C 8,C 5,C 4,H 12) 179.90 -0.000021 0.03 179.93 54. D(C 8,C 5,C 4,C 3) 0.15 -0.000141 0.10 0.26 55. D(C 6,C 5,C 4,H 12) -0.12 -0.000127 0.06 -0.06 56. D(H 13,C 6,C 5,C 8) -3.21 -0.003770 2.99 -0.22 57. D(H 13,C 6,C 5,C 4) 176.81 -0.003666 2.96 179.77 58. D(O 7,C 6,C 5,C 8) -177.36 0.003793 -3.04 -180.41 59. D(O 7,C 6,C 5,C 4) 2.65 0.003897 -3.07 -0.42 60. D(H 14,C 8,C 5,C 6) 0.54 0.000199 -0.13 0.41 61. D(H 14,C 8,C 5,C 4) -179.48 0.000094 -0.10 -179.58 62. D(C 1,C 8,C 5,C 6) 179.94 0.000249 -0.07 179.87 63. D(C 1,C 8,C 5,C 4) -0.08 0.000144 -0.04 -0.12 64. D(H 14,C 8,C 1,C 2) 179.27 0.000004 -0.03 179.23 65. D(H 14,C 8,C 1,O 0) 2.67 0.000211 -0.40 2.26 66. D(C 5,C 8,C 1,C 2) -0.15 -0.000047 -0.09 -0.24 67. D(C 5,C 8,C 1,O 0) -176.75 0.000161 -0.46 -177.20 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.110 %) Internal coordinates : 0.000 s ( 1.457 %) B/P matrices and projection : 0.001 s (27.706 %) Hessian update/contruction : 0.000 s ( 3.538 %) Making the step : 0.000 s ( 7.169 %) Converting the step to Cartesian: 0.000 s ( 0.809 %) Storing new data : 0.000 s ( 0.509 %) Checking convergence : 0.000 s ( 0.578 %) Final printing : 0.002 s (57.123 %) Total time : 0.004 s Time for energy+gradient : 4.193 s Time for complete geometry iter : 4.782 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.311404 -1.526651 0.607317 C -1.313782 -0.632878 0.269349 C -1.632531 0.696318 -0.073937 C -0.615515 1.619565 -0.365311 C 0.726790 1.233102 -0.311734 C 1.050225 -0.094199 0.038781 C 2.472669 -0.520713 0.106369 O 3.428991 0.197118 -0.129303 C 0.033634 -1.021986 0.326460 H -2.705296 -1.860616 -0.220646 H -2.691963 0.992131 -0.097742 H -0.879941 2.654296 -0.630638 H 1.549852 1.928905 -0.528317 H 2.607543 -1.606436 0.401954 H 0.280729 -2.057958 0.607397 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.367921 -2.884952 1.147662 1 C 6.0000 0 12.011 -2.482689 -1.195966 0.508996 2 C 6.0000 0 12.011 -3.085036 1.315851 -0.139720 3 C 6.0000 0 12.011 -1.163155 3.060534 -0.690338 4 C 6.0000 0 12.011 1.373434 2.330225 -0.589093 5 C 6.0000 0 12.011 1.984638 -0.178011 0.073286 6 C 6.0000 0 12.011 4.672667 -0.984004 0.201009 7 O 8.0000 0 15.999 6.479853 0.372500 -0.244347 8 C 6.0000 0 12.011 0.063560 -1.931273 0.616920 9 H 1.0000 0 1.008 -5.112269 -3.516055 -0.416961 10 H 1.0000 0 1.008 -5.087072 1.874856 -0.184705 11 H 1.0000 0 1.008 -1.662847 5.015893 -1.191732 12 H 1.0000 0 1.008 2.928796 3.645102 -0.998374 13 H 1.0000 0 1.008 4.927542 -3.035723 0.759583 14 H 1.0000 0 1.008 0.530502 -3.888977 1.147814 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.381413158830 0.00000000 0.00000000 C 2 1 0 1.409328927051 120.42896225 0.00000000 C 3 2 1 1.404138352935 120.45511868 177.43063158 C 4 3 2 1.397858201961 120.38301821 359.67088016 C 5 4 3 1.410390237618 119.33500896 359.96901735 C 6 5 4 1.486548953345 120.04933599 180.26474235 O 7 6 5 1.218759357545 124.96320165 359.58740478 C 2 1 3 1.403637572695 120.26086004 176.93821475 H 1 2 3 0.975810245111 107.77961384 80.90141078 H 3 2 1 1.100212474574 118.46610119 358.02188599 H 4 3 2 1.100449012678 119.61988594 180.07009116 H 5 4 3 1.099308810706 122.43981557 180.30962715 H 7 6 5 1.133294425916 113.61623618 179.76403535 H 9 2 1 1.101462676624 119.10799353 2.25881325 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.610492547983 0.00000000 0.00000000 C 2 1 0 2.663245704740 120.42896225 0.00000000 C 3 2 1 2.653436941183 120.45511868 177.43063158 C 4 3 2 2.641569175761 120.38301821 359.67088016 C 5 4 3 2.665251291055 119.33500896 359.96901735 C 6 5 4 2.809170406489 120.04933599 180.26474235 O 7 6 5 2.303121408914 124.96320165 359.58740478 C 2 1 3 2.652490603676 120.26086004 176.93821475 H 1 2 3 1.844014121934 107.77961384 80.90141078 H 3 2 1 2.079100266069 118.46610119 358.02188599 H 4 3 2 2.079547258305 119.61988594 180.07009116 H 5 4 3 2.077392588840 122.43981557 180.30962715 H 7 6 5 2.141616094081 113.61623618 179.76403535 H 9 2 1 2.081462805555 119.10799353 2.25881325 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2436 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6563 la=0 lb=0: 721 shell pairs la=1 lb=0: 874 shell pairs la=1 lb=1: 282 shell pairs la=2 lb=0: 318 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.290836805184 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.791e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 73650 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4910 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9864289822064620 0.00e+00 5.83e-04 5.22e-03 1.66e-02 0.700 0.1 2 -419.9868486586075278 -4.20e-04 5.38e-04 4.82e-03 1.28e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9871719715176823 -3.23e-04 4.10e-04 3.79e-03 9.41e-03 0.700 0.1 4 -419.9874003042590402 -2.28e-04 1.02e-03 9.48e-03 6.70e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9879335139423802 -5.33e-04 7.17e-05 6.05e-04 3.98e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9879339591710732 -4.45e-07 1.74e-04 2.00e-03 2.29e-04 0.1 7 -419.9879295750347410 4.38e-06 1.28e-04 1.67e-03 7.60e-04 0.1 8 -419.9879348575130962 -5.28e-06 2.87e-05 1.38e-04 2.86e-05 0.1 9 -419.9879348333599864 2.42e-08 1.48e-05 9.79e-05 4.69e-05 0.1 10 -419.9879348952034661 -6.18e-08 8.78e-06 4.92e-05 1.01e-05 0.1 11 -419.9879348884571755 6.75e-09 4.86e-06 3.23e-05 1.86e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.98793489436628 Eh -11428.45272 eV Components: Nuclear Repulsion : 396.29083680518374 Eh 10783.62190 eV Electronic Energy : -816.27877169955002 Eh -22212.07462 eV One Electron Energy: -1355.90778762755644 Eh -36896.12666 eV Two Electron Energy: 539.62901592800642 Eh 14684.05205 eV Virial components: Potential Energy : -836.03545960472206 Eh -22749.68143 eV Kinetic Energy : 416.04752471035573 Eh 11321.22871 eV Virial Ratio : 2.00947105787194 DFT components: N(Alpha) : 31.999987423606 electrons N(Beta) : 31.999987423606 electrons N(Total) : 63.999974847213 electrons E(X) : -54.609758489616 Eh E(C) : -2.144134759416 Eh E(XC) : -56.753893249032 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.7463e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2330e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.8575e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.9787e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8587e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3938e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015265240 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.003200134828 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000288888 -0.000252228 0.000057490 2 C : -0.000262220 -0.000137842 0.000047746 3 C : -0.000269052 0.000134964 -0.000021274 4 C : -0.000132082 0.000357998 -0.000090922 5 C : 0.000078805 0.000264121 -0.000074764 6 C : 0.000225538 -0.000021765 -0.000000667 7 C : 0.000368219 -0.000126526 0.000021024 8 O : 0.000346364 -0.000004042 -0.000012210 9 C : -0.000042058 -0.000240338 0.000072919 10 H : -0.000060102 -0.000051954 0.000014223 11 H : -0.000105309 0.000044799 -0.000004089 12 H : -0.000031796 0.000110481 -0.000028511 13 H : 0.000065151 0.000092091 -0.000027463 14 H : 0.000106636 -0.000042403 0.000008040 15 H : 0.000000795 -0.000127358 0.000038458 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 ... 0.0010165338 RMS gradient ... 0.0001515359 MAX gradient ... 0.0003682185 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.002910544 0.001248189 0.002466670 2 C : 0.001506260 -0.001209713 -0.000564717 3 C : 0.000588404 0.001415950 0.000348011 4 C : -0.000652936 -0.001829033 0.000568911 5 C : 0.000245122 0.001232482 -0.000359319 6 C : -0.001942672 -0.001084429 0.000084128 7 C : 0.000850936 0.000837079 0.000105677 8 O : 0.000003976 -0.000218014 -0.000070320 9 C : 0.001046464 0.001274092 -0.001111899 10 H : 0.001566633 -0.000975221 -0.001522499 11 H : 0.000300878 -0.000160046 -0.000069122 12 H : 0.000369770 -0.000242928 0.000049002 13 H : -0.000175321 -0.000541851 0.000206717 14 H : -0.000728177 -0.000000234 -0.000095718 15 H : -0.000068794 0.000253676 -0.000035521 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000664653 0.0000154193 0.0000000069 Norm of the Cartesian gradient ... 0.0067720104 RMS gradient ... 0.0010095117 MAX gradient ... 0.0029105441 ------- TIMINGS ------- Total SCF gradient time .... 0.446 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.019 sec ( 4.3%) RI-J Coulomb gradient .... 0.131 sec ( 29.3%) XC gradient .... 0.260 sec ( 58.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.003200135 Eh Current gradient norm .... 0.006772010 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 .... 0.993688600 Lowest eigenvalues of augmented Hessian: -0.000284556 0.014447990 0.016202074 0.025138837 0.028493492 Length of the computed step .... 0.112886292 The final length of the internal step .... 0.112886292 Converting the step to Cartesian space: Initial RMS(Int)= 0.0137912556 Transforming coordinates: Iter 0: RMS(Cart)= 0.0175689765 RMS(Int)= 1.0847832594 Iter 5: RMS(Cart)= 0.0000000229 RMS(Int)= 0.0000000208 done Storing new coordinates .... done The predicted energy change is .... -0.000144091 Previously predicted energy change .... -0.000503319 Actually observed energy change .... -0.000545479 Ratio of predicted to observed change .... 1.083764948 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005454791 0.0000050000 NO RMS gradient 0.0006046054 0.0001000000 NO MAX gradient 0.0022802521 0.0003000000 NO RMS step 0.0137912556 0.0020000000 NO MAX step 0.0788401036 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.42 Max(Dihed) 4.52 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,O 0) 1.3814 0.001024 0.0004 1.3818 2. B(C 2,C 1) 1.4093 0.000092 -0.0012 1.4081 3. B(C 3,C 2) 1.4041 -0.001319 0.0002 1.4043 4. B(C 4,C 3) 1.3979 -0.000838 0.0001 1.3980 5. B(C 5,C 4) 1.4104 -0.000547 -0.0006 1.4098 6. B(C 6,C 5) 1.4865 -0.000059 -0.0006 1.4860 7. B(O 7,C 6) 1.2188 -0.000112 0.0005 1.2193 8. B(C 8,C 5) 1.4061 -0.001466 0.0001 1.4062 9. B(C 8,C 1) 1.4036 -0.000437 -0.0006 1.4030 10. B(H 9,O 0) 0.9758 0.000995 -0.0005 0.9753 11. B(H 10,C 2) 1.1002 -0.000331 0.0003 1.1005 12. B(H 11,C 3) 1.1004 -0.000329 -0.0001 1.1004 13. B(H 12,C 4) 1.0993 -0.000515 0.0004 1.0997 14. B(H 13,C 6) 1.1333 -0.000111 -0.0014 1.1319 15. B(H 14,C 8) 1.1015 -0.000263 0.0001 1.1015 16. A(C 1,O 0,H 9) 107.78 -0.002280 0.42 108.20 17. A(O 0,C 1,C 8) 120.26 0.001307 -0.25 120.01 18. A(C 2,C 1,C 8) 119.24 -0.000619 0.10 119.35 19. A(O 0,C 1,C 2) 120.43 -0.000686 0.16 120.59 20. A(C 1,C 2,C 3) 120.46 0.000049 0.00 120.46 21. A(C 3,C 2,H 10) 121.08 0.000029 -0.02 121.05 22. A(C 1,C 2,H 10) 118.47 -0.000077 0.02 118.49 23. A(C 2,C 3,H 11) 119.62 0.000042 0.01 119.63 24. A(C 2,C 3,C 4) 120.38 0.000538 -0.14 120.24 25. A(C 4,C 3,H 11) 120.00 -0.000580 0.13 120.13 26. A(C 5,C 4,H 12) 118.22 0.000007 -0.03 118.19 27. A(C 3,C 4,C 5) 119.34 -0.000669 0.16 119.49 28. A(C 3,C 4,H 12) 122.44 0.000661 -0.13 122.31 29. A(C 4,C 5,C 6) 120.05 -0.000175 0.05 120.10 30. A(C 4,C 5,C 8) 120.40 0.000494 -0.09 120.31 31. A(C 6,C 5,C 8) 119.55 -0.000320 0.04 119.60 32. A(C 5,C 6,O 7) 124.96 0.000749 -0.16 124.80 33. A(O 7,C 6,H 13) 121.42 0.000392 -0.02 121.40 34. A(C 5,C 6,H 13) 113.62 -0.001142 0.25 113.87 35. A(C 5,C 8,H 14) 120.70 -0.000092 0.01 120.71 36. A(C 1,C 8,C 5) 120.19 0.000207 -0.04 120.15 37. A(C 1,C 8,H 14) 119.11 -0.000115 0.03 119.14 38. D(C 2,C 1,O 0,H 9) 80.90 0.001562 -4.52 76.38 39. D(C 8,C 1,O 0,H 9) -102.16 0.001585 -4.46 -106.62 40. D(C 3,C 2,C 1,C 8) 0.46 -0.000048 0.14 0.60 41. D(H 10,C 2,C 1,O 0) -1.98 0.000012 0.20 -1.78 42. D(C 3,C 2,C 1,O 0) 177.43 0.000034 0.18 177.61 43. D(H 10,C 2,C 1,C 8) -178.95 -0.000069 0.15 -178.80 44. D(C 4,C 3,C 2,C 1) -0.33 0.000044 -0.12 -0.45 45. D(H 11,C 3,C 2,H 10) -0.54 0.000043 -0.08 -0.61 46. D(H 11,C 3,C 2,C 1) -179.93 0.000021 -0.06 -179.99 47. D(C 4,C 3,C 2,H 10) 179.06 0.000065 -0.13 178.93 48. D(H 12,C 4,C 3,C 2) -179.69 0.000010 -0.00 -179.70 49. D(H 12,C 4,C 3,H 11) -0.09 0.000035 -0.06 -0.15 50. D(C 5,C 4,C 3,H 11) 179.57 0.000026 -0.07 179.50 51. D(C 5,C 4,C 3,C 2) -0.03 0.000001 -0.01 -0.04 52. D(C 6,C 5,C 4,C 3) -179.74 0.000000 0.03 -179.71 53. D(C 8,C 5,C 4,H 12) 179.93 -0.000048 0.11 180.04 54. D(C 8,C 5,C 4,C 3) 0.26 -0.000042 0.11 0.37 55. D(C 6,C 5,C 4,H 12) -0.06 -0.000006 0.03 -0.04 56. D(H 13,C 6,C 5,C 8) -0.23 0.000138 0.38 0.15 57. D(H 13,C 6,C 5,C 4) 179.76 0.000096 0.47 180.23 58. D(O 7,C 6,C 5,C 8) 179.60 -0.000098 -0.49 179.11 59. D(O 7,C 6,C 5,C 4) -0.41 -0.000140 -0.40 -0.82 60. D(H 14,C 8,C 5,C 6) 0.41 -0.000001 -0.02 0.39 61. D(H 14,C 8,C 5,C 4) -179.58 0.000041 -0.11 -179.69 62. D(C 1,C 8,C 5,C 6) 179.87 -0.000002 -0.01 179.86 63. D(C 1,C 8,C 5,C 4) -0.12 0.000040 -0.09 -0.21 64. D(H 14,C 8,C 1,C 2) 179.23 0.000004 -0.01 179.22 65. D(H 14,C 8,C 1,O 0) 2.26 -0.000016 -0.07 2.19 66. D(C 5,C 8,C 1,C 2) -0.24 0.000005 -0.03 -0.27 67. D(C 5,C 8,C 1,O 0) -177.21 -0.000015 -0.09 -177.30 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.302 %) Internal coordinates : 0.000 s ( 0.323 %) B/P matrices and projection : 0.000 s ( 7.260 %) Hessian update/contruction : 0.000 s ( 3.065 %) Making the step : 0.000 s ( 5.868 %) Converting the step to Cartesian: 0.000 s ( 0.746 %) Storing new data : 0.000 s ( 0.504 %) Checking convergence : 0.000 s ( 0.484 %) Final printing : 0.004 s (81.428 %) Total time : 0.005 s Time for energy+gradient : 4.139 s Time for complete geometry iter : 4.708 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.302111 -1.538024 0.602679 C -1.308847 -0.637773 0.267425 C -1.630808 0.689474 -0.075380 C -0.616181 1.615530 -0.367098 C 0.726434 1.230063 -0.310719 C 1.053839 -0.095057 0.041974 C 2.476727 -0.517537 0.112361 O 3.429150 0.203925 -0.130531 C 0.038379 -1.024907 0.327510 H -2.744967 -1.822712 -0.218344 H -2.691141 0.983086 -0.098701 H -0.883343 2.649288 -0.633245 H 1.548037 1.928074 -0.527574 H 2.618026 -1.602869 0.400952 H 0.286807 -2.060563 0.608691 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.350359 -2.906443 1.138897 1 C 6.0000 0 12.011 -2.473363 -1.205215 0.505360 2 C 6.0000 0 12.011 -3.081781 1.302916 -0.142447 3 C 6.0000 0 12.011 -1.164414 3.052910 -0.693714 4 C 6.0000 0 12.011 1.372761 2.324482 -0.587173 5 C 6.0000 0 12.011 1.991467 -0.179632 0.079320 6 C 6.0000 0 12.011 4.680336 -0.978003 0.212331 7 O 8.0000 0 15.999 6.480155 0.385362 -0.246668 8 C 6.0000 0 12.011 0.072526 -1.936794 0.618905 9 H 1.0000 0 1.008 -5.187236 -3.444426 -0.412611 10 H 1.0000 0 1.008 -5.085519 1.857764 -0.186518 11 H 1.0000 0 1.008 -1.669277 5.006429 -1.196660 12 H 1.0000 0 1.008 2.925367 3.643533 -0.996971 13 H 1.0000 0 1.008 4.947352 -3.028983 0.757690 14 H 1.0000 0 1.008 0.541986 -3.893900 1.150258 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.381817616159 0.00000000 0.00000000 C 2 1 0 1.408103836266 120.58376405 0.00000000 C 3 2 1 1.404332106889 120.45992201 177.61170970 C 4 3 2 1.397991145845 120.24360427 359.55270826 C 5 4 3 1.409797604263 119.49146310 359.96218869 C 6 5 4 1.485951939458 120.09719396 180.29162549 O 7 6 5 1.219267749996 124.77262994 359.18383023 C 2 1 3 1.403033126754 120.00412812 176.99420758 H 1 2 3 0.975319075333 108.19887974 76.38354902 H 3 2 1 1.100480549192 118.48636954 358.21673611 H 4 3 2 1.100393228375 119.62523290 180.00921324 H 5 4 3 1.099672151769 122.31469984 180.30420955 H 7 6 5 1.131899351162 113.84296629 180.23081042 H 9 2 1 1.101526857233 119.13820441 2.18621641 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.611256861568 0.00000000 0.00000000 C 2 1 0 2.660930618666 120.58376405 0.00000000 C 3 2 1 2.653803083092 120.45992201 177.61170970 C 4 3 2 2.641820403294 120.24360427 359.55270826 C 5 4 3 2.664131376316 119.49146310 359.96218869 C 6 5 4 2.808042213745 120.09719396 180.29162549 O 7 6 5 2.304082131414 124.77262994 359.18383023 C 2 1 3 2.651348366383 120.00412812 176.99420758 H 1 2 3 1.843085945568 108.19887974 76.38354902 H 3 2 1 2.079606853680 118.48636954 358.21673611 H 4 3 2 2.079441841250 119.62523290 180.00921324 H 5 4 3 2.078079203943 122.31469984 180.30420955 H 7 6 5 2.138979784859 113.84296629 180.23081042 H 9 2 1 2.081584089330 119.13820441 2.18621641 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2435 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6563 la=0 lb=0: 721 shell pairs la=1 lb=0: 874 shell pairs la=1 lb=1: 282 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.363671515973 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.782e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 73653 Total number of batches ... 1156 Average number of points per batch ... 63 Average number of grid points per atom ... 4910 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9874189017719459 0.00e+00 5.61e-04 7.41e-03 1.38e-02 0.700 0.1 2 -419.9876544464053154 -2.36e-04 5.04e-04 6.65e-03 1.03e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9878314923268476 -1.77e-04 3.87e-04 4.84e-03 7.39e-03 0.700 0.1 4 -419.9879553951778348 -1.24e-04 9.50e-04 1.15e-02 5.22e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9882428000854020 -2.87e-04 4.36e-05 2.93e-04 1.31e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9882430949676859 -2.95e-07 6.08e-05 5.96e-04 6.85e-05 0.1 7 -419.9882427522847479 3.43e-07 4.40e-05 5.61e-04 2.19e-04 0.1 8 -419.9882432500359641 -4.98e-07 1.95e-05 1.32e-04 2.12e-05 0.1 9 -419.9882432328110440 1.72e-08 1.14e-05 9.17e-05 4.22e-05 0.1 10 -419.9882432689358325 -3.61e-08 5.19e-06 3.01e-05 5.89e-06 0.1 11 -419.9882432702978008 -1.36e-09 2.40e-06 1.95e-05 1.03e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.98824327029791 Eh -11428.46111 eV Components: Nuclear Repulsion : 396.36367151597273 Eh 10785.60383 eV Electronic Energy : -816.35191478627064 Eh -22214.06494 eV One Electron Energy: -1356.05660328990393 Eh -36900.17614 eV Two Electron Energy: 539.70468850363329 Eh 14686.11120 eV Virial components: Potential Energy : -836.03806963371539 Eh -22749.75245 eV Kinetic Energy : 416.04982636341748 Eh 11321.29134 eV Virial Ratio : 2.00946621451884 DFT components: N(Alpha) : 31.999988487173 electrons N(Beta) : 31.999988487173 electrons N(Total) : 63.999976974346 electrons E(X) : -54.610566693719 Eh E(C) : -2.144195121259 Eh E(XC) : -56.754761814978 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3620e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9463e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3989e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3088e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0333e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1214e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015266866 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.003510136748 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000289478 -0.000251968 0.000057540 2 C : -0.000261521 -0.000138243 0.000047322 3 C : -0.000269343 0.000133885 -0.000021631 4 C : -0.000132845 0.000357924 -0.000091275 5 C : 0.000078329 0.000263595 -0.000074457 6 C : 0.000225710 -0.000021619 -0.000000057 7 C : 0.000368552 -0.000125559 0.000021928 8 O : 0.000346186 -0.000002909 -0.000012541 9 C : -0.000041308 -0.000240520 0.000073160 10 H : -0.000059422 -0.000052183 0.000013875 11 H : -0.000105306 0.000044650 -0.000004159 12 H : -0.000032007 0.000110438 -0.000028647 13 H : 0.000065095 0.000092095 -0.000027446 14 H : 0.000106662 -0.000042127 0.000008012 15 H : 0.000000697 -0.000127459 0.000038376 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 ... 0.0010163326 RMS gradient ... 0.0001515059 MAX gradient ... 0.0003685519 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.003902612 0.001306216 0.001769118 2 C : 0.002721585 0.000595536 -0.000608103 3 C : 0.000959033 0.000361190 0.000863475 4 C : -0.000559842 -0.001005868 0.000389537 5 C : -0.000283235 -0.000070017 -0.000031234 6 C : -0.001091777 -0.000600732 -0.000646543 7 C : 0.000207493 -0.000154286 0.002166835 8 O : 0.000093795 0.000096653 -0.000790292 9 C : 0.000378233 0.001372419 -0.001425539 10 H : 0.001661156 -0.001722560 -0.001083032 11 H : 0.000186539 -0.000200890 -0.000010673 12 H : 0.000223295 -0.000244038 0.000059317 13 H : -0.000079989 -0.000368691 0.000132648 14 H : -0.000576790 0.000443775 -0.000817059 15 H : 0.000063119 0.000191292 0.000031546 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000562965 0.0000294226 0.0000048920 Norm of the Cartesian gradient ... 0.0071747848 RMS gradient ... 0.0010695538 MAX gradient ... 0.0039026122 ------- TIMINGS ------- Total SCF gradient time .... 0.560 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.019 sec ( 3.5%) RI-J Coulomb gradient .... 0.136 sec ( 24.2%) XC gradient .... 0.364 sec ( 65.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.003510137 Eh Current gradient norm .... 0.007174785 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.987731122 Lowest eigenvalues of augmented Hessian: -0.000458188 0.014627702 0.016202072 0.025138798 0.028493274 Length of the computed step .... 0.158103872 The final length of the internal step .... 0.158103872 Converting the step to Cartesian space: Initial RMS(Int)= 0.0193154622 Transforming coordinates: Iter 0: RMS(Cart)= 0.0247033933 RMS(Int)= 0.7677204569 Iter 5: RMS(Cart)= 0.0000001928 RMS(Int)= 0.0000001710 done Storing new coordinates .... done The predicted energy change is .... -0.000234820 Previously predicted energy change .... -0.000144091 Actually observed energy change .... -0.000310002 Ratio of predicted to observed change .... 2.151426614 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003100019 0.0000050000 NO RMS gradient 0.0006477938 0.0001000000 NO MAX gradient 0.0022037399 0.0003000000 NO RMS step 0.0193154622 0.0020000000 NO MAX step 0.1125180717 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0014 Max(Angles) 0.46 Max(Dihed) 6.45 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,O 0) 1.3818 0.002048 0.0014 1.3832 2. B(C 2,C 1) 1.4081 -0.000920 -0.0007 1.4074 3. B(C 3,C 2) 1.4043 -0.001274 -0.0005 1.4038 4. B(C 4,C 3) 1.3980 -0.000726 -0.0002 1.3978 5. B(C 5,C 4) 1.4098 -0.000965 -0.0006 1.4092 6. B(C 6,C 5) 1.4860 -0.000347 -0.0001 1.4858 7. B(O 7,C 6) 1.2193 0.000288 0.0002 1.2195 8. B(C 8,C 5) 1.4062 -0.001571 -0.0005 1.4057 9. B(C 8,C 1) 1.4030 -0.000821 -0.0009 1.4022 10. B(H 9,O 0) 0.9753 0.000662 0.0004 0.9758 11. B(H 10,C 2) 1.1005 -0.000233 -0.0000 1.1005 12. B(H 11,C 3) 1.1004 -0.000298 -0.0003 1.1001 13. B(H 12,C 4) 1.0997 -0.000320 -0.0002 1.0995 14. B(H 13,C 6) 1.1319 -0.000706 -0.0009 1.1310 15. B(H 14,C 8) 1.1015 -0.000158 -0.0002 1.1013 16. A(C 1,O 0,H 9) 108.20 -0.001052 -0.46 107.73 17. A(O 0,C 1,C 8) 120.00 0.001116 -0.22 119.78 18. A(C 2,C 1,C 8) 119.34 -0.000269 0.07 119.41 19. A(O 0,C 1,C 2) 120.58 -0.000844 0.17 120.75 20. A(C 1,C 2,C 3) 120.46 0.000116 -0.01 120.45 21. A(C 3,C 2,H 10) 121.05 0.000083 -0.08 120.97 22. A(C 1,C 2,H 10) 118.49 -0.000198 0.09 118.58 23. A(C 2,C 3,H 11) 119.63 0.000142 0.05 119.68 24. A(C 2,C 3,C 4) 120.24 0.000040 -0.05 120.19 25. A(C 4,C 3,H 11) 120.13 -0.000182 -0.00 120.13 26. A(C 5,C 4,H 12) 118.19 -0.000147 -0.12 118.08 27. A(C 3,C 4,C 5) 119.49 -0.000201 0.04 119.53 28. A(C 3,C 4,H 12) 122.31 0.000348 0.08 122.40 29. A(C 4,C 5,C 6) 120.10 0.000078 0.02 120.12 30. A(C 4,C 5,C 8) 120.31 0.000111 0.00 120.31 31. A(C 6,C 5,C 8) 119.60 -0.000188 -0.03 119.57 32. A(C 5,C 6,O 7) 124.77 0.000069 -0.05 124.72 33. A(O 7,C 6,H 13) 121.38 0.000460 0.07 121.45 34. A(C 5,C 6,H 13) 113.84 -0.000551 -0.01 113.83 35. A(C 5,C 8,H 14) 120.71 -0.000204 0.05 120.76 36. A(C 1,C 8,C 5) 120.15 0.000203 -0.05 120.10 37. A(C 1,C 8,H 14) 119.14 0.000001 0.00 119.14 38. D(C 2,C 1,O 0,H 9) 76.38 0.002135 -6.45 69.94 39. D(C 8,C 1,O 0,H 9) -106.62 0.002204 -6.29 -112.92 40. D(C 3,C 2,C 1,C 8) 0.60 -0.000023 0.14 0.74 41. D(H 10,C 2,C 1,O 0) -1.78 0.000063 0.28 -1.51 42. D(C 3,C 2,C 1,O 0) 177.61 0.000087 0.29 177.90 43. D(H 10,C 2,C 1,C 8) -178.80 -0.000047 0.13 -178.67 44. D(C 4,C 3,C 2,C 1) -0.45 0.000049 -0.17 -0.61 45. D(H 11,C 3,C 2,H 10) -0.61 0.000037 -0.05 -0.67 46. D(H 11,C 3,C 2,C 1) -179.99 0.000014 -0.06 -180.05 47. D(C 4,C 3,C 2,H 10) 178.93 0.000072 -0.16 178.77 48. D(H 12,C 4,C 3,C 2) -179.70 0.000001 0.05 -179.64 49. D(H 12,C 4,C 3,H 11) -0.15 0.000038 -0.05 -0.21 50. D(C 5,C 4,C 3,H 11) 179.50 0.000004 -0.05 179.45 51. D(C 5,C 4,C 3,C 2) -0.04 -0.000032 0.06 0.02 52. D(C 6,C 5,C 4,C 3) -179.71 0.000054 -0.02 -179.73 53. D(C 8,C 5,C 4,H 12) -179.96 -0.000041 0.08 -179.88 54. D(C 8,C 5,C 4,C 3) 0.37 -0.000010 0.08 0.44 55. D(C 6,C 5,C 4,H 12) -0.04 0.000024 -0.01 -0.05 56. D(H 13,C 6,C 5,C 8) 0.16 0.000712 0.09 0.24 57. D(H 13,C 6,C 5,C 4) -179.77 0.000647 0.18 -179.58 58. D(O 7,C 6,C 5,C 8) 179.11 -0.000660 -0.23 178.88 59. D(O 7,C 6,C 5,C 4) -0.82 -0.000725 -0.13 -0.95 60. D(H 14,C 8,C 5,C 6) 0.39 -0.000016 -0.06 0.33 61. D(H 14,C 8,C 5,C 4) -179.69 0.000049 -0.16 -179.85 62. D(C 1,C 8,C 5,C 6) 179.86 -0.000028 -0.01 179.85 63. D(C 1,C 8,C 5,C 4) -0.21 0.000037 -0.10 -0.32 64. D(H 14,C 8,C 1,C 2) 179.22 -0.000032 0.05 179.27 65. D(H 14,C 8,C 1,O 0) 2.19 -0.000082 -0.10 2.08 66. D(C 5,C 8,C 1,C 2) -0.27 -0.000020 -0.00 -0.27 67. D(C 5,C 8,C 1,O 0) -177.30 -0.000070 -0.15 -177.45 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.282 %) Internal coordinates : 0.000 s ( 0.326 %) B/P matrices and projection : 0.000 s ( 7.379 %) Hessian update/contruction : 0.000 s ( 2.445 %) Making the step : 0.000 s ( 6.431 %) Converting the step to Cartesian: 0.000 s ( 0.741 %) Storing new data : 0.000 s ( 0.370 %) Checking convergence : 0.000 s ( 0.459 %) Final printing : 0.006 s (81.553 %) Total time : 0.007 s Time for energy+gradient : 4.310 s Time for complete geometry iter : 4.904 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.290117 -1.556039 0.597560 C -1.301872 -0.646821 0.265870 C -1.629027 0.678490 -0.076658 C -0.618459 1.607886 -0.369476 C 0.725159 1.227190 -0.310655 C 1.057347 -0.095597 0.044068 C 2.481551 -0.512794 0.116496 O 3.430970 0.212113 -0.128949 C 0.045698 -1.029354 0.327867 H -2.791085 -1.759982 -0.214560 H -2.690017 0.969677 -0.099513 H -0.888645 2.640321 -0.636583 H 1.545577 1.926471 -0.527064 H 2.625915 -1.597278 0.403366 H 0.297005 -2.064286 0.608231 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.327694 -2.940487 1.129225 1 C 6.0000 0 12.011 -2.460182 -1.222314 0.502422 2 C 6.0000 0 12.011 -3.078414 1.282161 -0.144862 3 C 6.0000 0 12.011 -1.168718 3.038464 -0.698208 4 C 6.0000 0 12.011 1.370352 2.319054 -0.587052 5 C 6.0000 0 12.011 1.998096 -0.180652 0.083276 6 C 6.0000 0 12.011 4.689452 -0.969039 0.220145 7 O 8.0000 0 15.999 6.483594 0.400836 -0.243678 8 C 6.0000 0 12.011 0.086357 -1.945197 0.619579 9 H 1.0000 0 1.008 -5.274386 -3.325883 -0.405459 10 H 1.0000 0 1.008 -5.083395 1.832424 -0.188053 11 H 1.0000 0 1.008 -1.679296 4.989484 -1.202967 12 H 1.0000 0 1.008 2.920718 3.640503 -0.996007 13 H 1.0000 0 1.008 4.962259 -3.018418 0.762250 14 H 1.0000 0 1.008 0.561258 -3.900936 1.149389 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.383229351938 0.00000000 0.00000000 C 2 1 0 1.407410433832 120.74763514 0.00000000 C 3 2 1 1.403839683873 120.45430225 177.89540119 C 4 3 2 1.397747730727 120.19133824 359.38437023 C 5 4 3 1.409234976240 119.52753962 0.00000000 C 6 5 4 1.485818747636 120.11770881 180.27031839 O 7 6 5 1.219479167121 124.71805789 359.05128545 C 2 1 3 1.402184517255 119.78150852 177.14701712 H 1 2 3 0.975756227571 107.73489858 69.93669039 H 3 2 1 1.100460051711 118.57689567 358.49223210 H 4 3 2 1.100122473238 119.67988821 179.94658625 H 5 4 3 1.099505672345 122.39604954 180.35641902 H 7 6 5 1.131035893116 113.82459062 180.41490341 H 9 2 1 1.101291714283 119.13931442 2.08025892 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.613924655564 0.00000000 0.00000000 C 2 1 0 2.659620277966 120.74763514 0.00000000 C 3 2 1 2.652872538450 120.45430225 177.89540119 C 4 3 2 2.641360415384 120.19133824 359.38437023 C 5 4 3 2.663068163437 119.52753962 0.00000000 C 6 5 4 2.807790517677 120.11770881 180.27031839 O 7 6 5 2.304481651881 124.71805789 359.05128545 C 2 1 3 2.649744726836 119.78150852 177.14701712 H 1 2 3 1.843912043578 107.73489858 69.93669039 H 3 2 1 2.079568119054 118.57689567 358.49223210 H 4 3 2 2.078930188193 119.67988821 179.94658625 H 5 4 3 2.077764603425 122.39604954 180.35641902 H 7 6 5 2.137348085624 113.82459062 180.41490341 H 9 2 1 2.081139733551 119.13931442 2.08025892 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2436 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6564 la=0 lb=0: 721 shell pairs la=1 lb=0: 875 shell pairs la=1 lb=1: 282 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.455210513333 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.771e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 73648 Total number of batches ... 1156 Average number of points per batch ... 63 Average number of grid points per atom ... 4910 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9871620294204604 0.00e+00 7.83e-04 1.16e-02 2.23e-02 0.700 0.1 2 -419.9876223477624535 -4.60e-04 7.05e-04 1.04e-02 1.65e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9879674111115264 -3.45e-04 5.39e-04 7.59e-03 1.18e-02 0.700 0.1 4 -419.9882084967181299 -2.41e-04 1.32e-03 1.81e-02 8.35e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9887680933526326 -5.60e-04 5.89e-05 4.20e-04 1.89e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9887686733995906 -5.80e-07 5.92e-05 3.83e-04 9.02e-05 0.1 7 -419.9887686480554976 2.53e-08 3.99e-05 2.72e-04 9.68e-05 0.1 8 -419.9887688887472450 -2.41e-07 3.08e-05 2.96e-04 5.87e-05 0.1 9 -419.9887688357921434 5.30e-08 2.14e-05 1.93e-04 7.02e-05 0.1 10 -419.9887689348802269 -9.91e-08 1.19e-05 8.28e-05 1.11e-05 0.1 11 -419.9887689381157543 -3.24e-09 4.61e-06 4.33e-05 1.43e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.98876894186662 Eh -11428.47542 eV Components: Nuclear Repulsion : 396.45521051333333 Eh 10788.09473 eV Electronic Energy : -816.44397945519995 Eh -22216.57015 eV One Electron Energy: -1356.23073040520990 Eh -36904.91438 eV Two Electron Energy: 539.78675095000995 Eh 14688.34423 eV Virial components: Potential Energy : -836.04448795270355 Eh -22749.92710 eV Kinetic Energy : 416.05571901083687 Eh 11321.45169 eV Virial Ratio : 2.00945318079122 DFT components: N(Alpha) : 31.999985957542 electrons N(Beta) : 31.999985957542 electrons N(Total) : 63.999971915083 electrons E(X) : -54.611431333788 Eh E(C) : -2.144293023394 Eh E(XC) : -56.755724357182 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.2355e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3279e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.6082e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8871e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4336e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4297e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015271718 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.004040659424 ------------------------- -------------------- ************************************************************ * 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 O : -0.000290294 -0.000251429 0.000056673 2 C : -0.000260745 -0.000139209 0.000047054 3 C : -0.000269925 0.000132058 -0.000021931 4 C : -0.000133754 0.000357556 -0.000091609 5 C : 0.000077436 0.000263502 -0.000074366 6 C : 0.000225500 -0.000021006 0.000000380 7 C : 0.000369015 -0.000124118 0.000022631 8 O : 0.000346175 -0.000001465 -0.000012428 9 C : -0.000039880 -0.000240869 0.000073197 10 H : -0.000058357 -0.000052527 0.000014539 11 H : -0.000105378 0.000044459 -0.000004206 12 H : -0.000032320 0.000110393 -0.000028811 13 H : 0.000064998 0.000092154 -0.000027428 14 H : 0.000106782 -0.000041833 0.000008137 15 H : 0.000000747 -0.000127665 0.000038166 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 ... 0.0010161044 RMS gradient ... 0.0001514719 MAX gradient ... 0.0003690148 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.005516691 0.000833536 0.003348389 2 C : 0.004255451 0.001908107 -0.001441207 3 C : 0.001332928 -0.000027919 0.001290237 4 C : -0.000758341 -0.000992602 0.000391139 5 C : -0.000752571 -0.000406248 0.000070163 6 C : -0.001108850 -0.000475758 -0.000937500 7 C : 0.000142317 -0.000689435 0.002981911 8 O : 0.000178887 0.000325320 -0.001097960 9 C : 0.000159979 0.001698789 -0.001866540 10 H : 0.002193880 -0.002013180 -0.001983185 11 H : 0.000295886 -0.000269431 0.000018204 12 H : 0.000331871 -0.000371602 0.000099523 13 H : -0.000045935 -0.000586262 0.000191525 14 H : -0.000766946 0.000769300 -0.001116519 15 H : 0.000058135 0.000297385 0.000051821 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000608258 0.0000639179 0.0000188226 Norm of the Cartesian gradient ... 0.0103750310 RMS gradient ... 0.0015466183 MAX gradient ... 0.0055166912 ------- TIMINGS ------- Total SCF gradient time .... 0.412 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.021 sec ( 5.0%) RI-J Coulomb gradient .... 0.112 sec ( 27.2%) XC gradient .... 0.246 sec ( 59.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.004040659 Eh Current gradient norm .... 0.010375031 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 .... 0.981137978 Lowest eigenvalues of augmented Hessian: -0.000775997 0.014825531 0.016202117 0.025138804 0.028493294 Length of the computed step .... 0.197025029 The final length of the internal step .... 0.197025029 Converting the step to Cartesian space: Initial RMS(Int)= 0.0240704383 Transforming coordinates: Iter 0: RMS(Cart)= 0.0307652970 RMS(Int)= 0.7675530850 Iter 5: RMS(Cart)= 0.0000007210 RMS(Int)= 0.0000006354 done Storing new coordinates .... done The predicted energy change is .... -0.000403060 Previously predicted energy change .... -0.000234820 Actually observed energy change .... -0.000530523 Ratio of predicted to observed change .... 2.259270114 New trust radius .... 0.300000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005305227 0.0000050000 NO RMS gradient 0.0009346220 0.0001000000 NO MAX gradient 0.0034755951 0.0003000000 NO RMS step 0.0240704383 0.0020000000 NO MAX step 0.1403686984 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.29 Max(Dihed) 8.04 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3832 0.003476 0.0004 1.3837 2. B(C 2,C 1) 1.4074 -0.001634 -0.0004 1.4070 3. B(C 3,C 2) 1.4038 -0.001669 -0.0004 1.4034 4. B(C 4,C 3) 1.3977 -0.001012 -0.0002 1.3976 5. B(C 5,C 4) 1.4092 -0.001461 -0.0004 1.4088 6. B(C 6,C 5) 1.4858 -0.000504 -0.0001 1.4857 7. B(O 7,C 6) 1.2195 0.000553 0.0002 1.2197 8. B(C 8,C 5) 1.4057 -0.002062 -0.0004 1.4053 9. B(C 8,C 1) 1.4022 -0.001370 -0.0006 1.4016 10. B(H 9,O 0) 0.9758 0.000948 0.0003 0.9761 11. B(H 10,C 2) 1.1005 -0.000357 0.0001 1.1005 12. B(H 11,C 3) 1.1001 -0.000454 -0.0002 1.0999 13. B(H 12,C 4) 1.0995 -0.000445 -0.0001 1.0994 14. B(H 13,C 6) 1.1310 -0.001118 -0.0007 1.1303 15. B(H 14,C 8) 1.1013 -0.000253 -0.0002 1.1011 16. A(C 1,O 0,H 9) 107.73 -0.001954 -0.29 107.45 17. A(O 0,C 1,C 8) 119.78 0.001277 -0.26 119.52 18. A(C 2,C 1,C 8) 119.41 -0.000146 0.06 119.47 19. A(O 0,C 1,C 2) 120.75 -0.001127 0.22 120.96 20. A(C 1,C 2,C 3) 120.45 0.000170 -0.01 120.44 21. A(C 3,C 2,H 10) 120.97 0.000101 -0.09 120.87 22. A(C 1,C 2,H 10) 118.58 -0.000270 0.10 118.68 23. A(C 2,C 3,H 11) 119.68 0.000328 0.03 119.71 24. A(C 2,C 3,C 4) 120.19 -0.000183 -0.04 120.15 25. A(C 4,C 3,H 11) 120.13 -0.000145 0.01 120.13 26. A(C 5,C 4,H 12) 118.08 -0.000428 -0.08 118.00 27. A(C 3,C 4,C 5) 119.53 -0.000037 0.03 119.55 28. A(C 3,C 4,H 12) 122.40 0.000464 0.05 122.45 29. A(C 4,C 5,C 6) 120.12 0.000193 0.01 120.13 30. A(C 4,C 5,C 8) 120.31 -0.000007 0.01 120.32 31. A(C 6,C 5,C 8) 119.57 -0.000185 -0.02 119.55 32. A(C 5,C 6,O 7) 124.72 -0.000120 -0.04 124.68 33. A(O 7,C 6,H 13) 121.44 0.000688 0.05 121.49 34. A(C 5,C 6,H 13) 113.82 -0.000606 0.02 113.84 35. A(C 5,C 8,H 14) 120.76 -0.000221 0.05 120.81 36. A(C 1,C 8,C 5) 120.10 0.000203 -0.05 120.05 37. A(C 1,C 8,H 14) 119.14 0.000018 0.00 119.14 38. D(C 2,C 1,O 0,H 9) 69.94 0.002839 -8.04 61.89 39. D(C 8,C 1,O 0,H 9) -112.92 0.002930 -7.87 -120.79 40. D(C 3,C 2,C 1,C 8) 0.74 -0.000012 0.13 0.86 41. D(H 10,C 2,C 1,O 0) -1.51 0.000092 0.27 -1.23 42. D(C 3,C 2,C 1,O 0) 177.90 0.000120 0.29 178.18 43. D(H 10,C 2,C 1,C 8) -178.67 -0.000039 0.11 -178.55 44. D(C 4,C 3,C 2,C 1) -0.62 0.000050 -0.17 -0.79 45. D(H 11,C 3,C 2,H 10) -0.66 0.000043 -0.06 -0.72 46. D(H 11,C 3,C 2,C 1) 179.95 0.000017 -0.07 179.88 47. D(C 4,C 3,C 2,H 10) 178.77 0.000076 -0.16 178.61 48. D(H 12,C 4,C 3,C 2) -179.64 0.000005 0.05 -179.59 49. D(H 12,C 4,C 3,H 11) -0.21 0.000041 -0.05 -0.26 50. D(C 5,C 4,C 3,H 11) 179.46 -0.000007 -0.03 179.42 51. D(C 5,C 4,C 3,C 2) 0.02 -0.000043 0.07 0.09 52. D(C 6,C 5,C 4,C 3) -179.73 0.000080 -0.05 -179.78 53. D(C 8,C 5,C 4,H 12) -179.88 -0.000047 0.10 -179.78 54. D(C 8,C 5,C 4,C 3) 0.45 -0.000004 0.07 0.52 55. D(C 6,C 5,C 4,H 12) -0.05 0.000037 -0.03 -0.08 56. D(H 13,C 6,C 5,C 8) 0.24 0.000928 0.11 0.35 57. D(H 13,C 6,C 5,C 4) -179.59 0.000845 0.23 -179.35 58. D(O 7,C 6,C 5,C 8) 178.88 -0.000869 -0.26 178.61 59. D(O 7,C 6,C 5,C 4) -0.95 -0.000952 -0.14 -1.09 60. D(H 14,C 8,C 5,C 6) 0.33 -0.000016 -0.08 0.25 61. D(H 14,C 8,C 5,C 4) -179.85 0.000068 -0.20 -180.05 62. D(C 1,C 8,C 5,C 6) 179.85 -0.000043 -0.00 179.85 63. D(C 1,C 8,C 5,C 4) -0.32 0.000041 -0.12 -0.45 64. D(H 14,C 8,C 1,C 2) 179.27 -0.000060 0.10 179.37 65. D(H 14,C 8,C 1,O 0) 2.08 -0.000122 -0.07 2.01 66. D(C 5,C 8,C 1,C 2) -0.27 -0.000033 0.03 -0.24 67. D(C 5,C 8,C 1,O 0) -177.45 -0.000094 -0.14 -177.60 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.396 %) Internal coordinates : 0.000 s ( 0.458 %) B/P matrices and projection : 0.000 s ( 9.583 %) Hessian update/contruction : 0.000 s ( 3.792 %) Making the step : 0.000 s ( 8.146 %) Converting the step to Cartesian: 0.000 s ( 1.271 %) Storing new data : 0.000 s ( 0.604 %) Checking convergence : 0.000 s ( 0.750 %) Final printing : 0.004 s (74.958 %) Total time : 0.005 s Time for energy+gradient : 4.238 s Time for complete geometry iter : 4.827 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.275340 -1.577896 0.586920 C -1.294028 -0.658479 0.260995 C -1.627037 0.665172 -0.080683 C -0.620782 1.598939 -0.372450 C 0.724173 1.224305 -0.309601 C 1.061741 -0.096316 0.046347 C 2.487519 -0.507020 0.121918 O 3.433574 0.222238 -0.124556 C 0.054356 -1.035295 0.326044 H -2.848311 -1.684349 -0.196084 H -2.688937 0.953286 -0.104393 H -0.894854 2.629986 -0.640120 H 1.542668 1.926288 -0.523971 H 2.636084 -1.591098 0.405448 H 0.309173 -2.069762 0.604186 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.299769 -2.981792 1.109118 1 C 6.0000 0 12.011 -2.445358 -1.244345 0.493209 2 C 6.0000 0 12.011 -3.074654 1.256993 -0.152468 3 C 6.0000 0 12.011 -1.173107 3.021558 -0.703829 4 C 6.0000 0 12.011 1.368489 2.313601 -0.585061 5 C 6.0000 0 12.011 2.006399 -0.182011 0.087583 6 C 6.0000 0 12.011 4.700730 -0.958129 0.230392 7 O 8.0000 0 15.999 6.488515 0.419969 -0.235376 8 C 6.0000 0 12.011 0.102718 -1.956423 0.616134 9 H 1.0000 0 1.008 -5.382527 -3.182958 -0.370546 10 H 1.0000 0 1.008 -5.081354 1.801450 -0.197273 11 H 1.0000 0 1.008 -1.691029 4.969953 -1.209652 12 H 1.0000 0 1.008 2.915221 3.640156 -0.990163 13 H 1.0000 0 1.008 4.981477 -3.006740 0.766186 14 H 1.0000 0 1.008 0.584253 -3.911283 1.141745 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.383665019750 0.00000000 0.00000000 C 2 1 0 1.407014571817 120.96113059 0.00000000 C 3 2 1 1.403424344342 120.44530582 178.18088855 C 4 3 2 1.397570649118 120.15246465 359.21001725 C 5 4 3 1.408790482963 119.55382865 0.09514562 C 6 5 4 1.485675665978 120.12896572 180.22271557 O 7 6 5 1.219666826996 124.66841999 358.91026953 C 2 1 3 1.401556442383 119.51981873 177.31758402 H 1 2 3 0.976075170659 107.44730433 61.89458177 H 3 2 1 1.100546550684 118.67752926 358.76620184 H 4 3 2 1.099917870366 119.71078266 179.87709169 H 5 4 3 1.099394843539 122.44819389 180.40999716 H 7 6 5 1.130348027627 113.82971775 180.64505960 H 9 2 1 1.101097936362 119.14038642 2.01019629 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.614747948415 0.00000000 0.00000000 C 2 1 0 2.658872207171 120.96113059 0.00000000 C 3 2 1 2.652087660484 120.44530582 178.18088855 C 4 3 2 2.641025779639 120.15246465 359.21001725 C 5 4 3 2.662228192876 119.55382865 0.09514562 C 6 5 4 2.807520132530 120.12896572 180.22271557 O 7 6 5 2.304836277652 124.66841999 358.91026953 C 2 1 3 2.648557837337 119.51981873 177.31758402 H 1 2 3 1.844514758665 107.44730433 61.89458177 H 3 2 1 2.079731578425 118.67752926 358.76620184 H 4 3 2 2.078543544797 119.71078266 179.87709169 H 5 4 3 2.077555167334 122.44819389 180.40999716 H 7 6 5 2.136048208232 113.82971775 180.64505960 H 9 2 1 2.080773546349 119.14038642 2.01019629 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2435 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6562 la=0 lb=0: 721 shell pairs la=1 lb=0: 874 shell pairs la=1 lb=1: 282 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.548353942841 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.763e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 73648 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4910 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9871569639916515 0.00e+00 9.56e-04 1.41e-02 2.69e-02 0.700 0.1 2 -419.9878688304570460 -7.12e-04 8.67e-04 1.26e-02 1.99e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9884016881984508 -5.33e-04 6.63e-04 9.16e-03 1.43e-02 0.700 0.1 4 -419.9887735047288970 -3.72e-04 1.62e-03 2.18e-02 1.01e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9896362744937051 -8.63e-04 7.43e-05 4.95e-04 2.45e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9896370387423303 -7.64e-07 7.03e-05 4.54e-04 9.42e-05 0.1 7 -419.9896368978886585 1.41e-07 4.70e-05 3.08e-04 1.30e-04 0.1 8 -419.9896373403541929 -4.42e-07 3.48e-05 3.54e-04 6.07e-05 0.1 9 -419.9896372326778646 1.08e-07 2.39e-05 2.41e-04 9.28e-05 0.1 10 -419.9896373882180569 -1.56e-07 1.02e-05 6.64e-05 8.42e-06 0.1 11 -419.9896373879801104 2.38e-10 4.26e-06 3.80e-05 1.35e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.98963739258829 Eh -11428.49905 eV Components: Nuclear Repulsion : 396.54835394284055 Eh 10790.62930 eV Electronic Energy : -816.53799133542884 Eh -22219.12834 eV One Electron Energy: -1356.40462741743272 Eh -36909.64636 eV Two Electron Energy: 539.86663608200388 Eh 14690.51802 eV Virial components: Potential Energy : -836.04855410047799 Eh -22750.03775 eV Kinetic Energy : 416.05891670788964 Eh 11321.53870 eV Virial Ratio : 2.00944750978011 DFT components: N(Alpha) : 31.999987834773 electrons N(Beta) : 31.999987834773 electrons N(Total) : 63.999975669546 electrons E(X) : -54.611787763184 Eh E(C) : -2.144384007407 Eh E(XC) : -56.756171770592 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.3795e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7982e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.2588e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4540e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3458e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.7283e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015276065 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.004913457362 ------------------------- -------------------- ************************************************************ * 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 O : -0.000291264 -0.000250712 0.000056178 2 C : -0.000259851 -0.000140531 0.000046331 3 C : -0.000270768 0.000129870 -0.000022601 4 C : -0.000134722 0.000357187 -0.000091881 5 C : 0.000076533 0.000263588 -0.000073923 6 C : 0.000225329 -0.000020246 0.000001030 7 C : 0.000369537 -0.000122375 0.000023677 8 O : 0.000346147 0.000000258 -0.000011921 9 C : -0.000038279 -0.000241541 0.000072793 10 H : -0.000056991 -0.000053006 0.000014943 11 H : -0.000105463 0.000044190 -0.000004459 12 H : -0.000032667 0.000110340 -0.000028933 13 H : 0.000064807 0.000092334 -0.000027232 14 H : 0.000106903 -0.000041427 0.000008316 15 H : 0.000000749 -0.000127930 0.000037681 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 ... 0.0010159719 RMS gradient ... 0.0001514522 MAX gradient ... 0.0003695368 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.006902288 0.000154408 0.004885304 2 C : 0.005784997 0.003200270 -0.002150808 3 C : 0.001605503 -0.000287927 0.001661300 4 C : -0.000904686 -0.000908149 0.000343905 5 C : -0.001165370 -0.000803860 0.000175529 6 C : -0.000968214 -0.000353552 -0.001227293 7 C : 0.000034289 -0.001051217 0.003857786 8 O : 0.000254191 0.000482460 -0.001427607 9 C : -0.000105702 0.001991300 -0.002266719 10 H : 0.002443252 -0.002243382 -0.002921796 11 H : 0.000370550 -0.000379905 0.000071568 12 H : 0.000412059 -0.000454994 0.000135654 13 H : -0.000005841 -0.000723923 0.000230981 14 H : -0.000883852 0.001010522 -0.001429493 15 H : 0.000031112 0.000367950 0.000061690 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001051924 0.0000761477 0.0000771964 Norm of the Cartesian gradient ... 0.0135600287 RMS gradient ... 0.0020214097 MAX gradient ... 0.0069022878 ------- TIMINGS ------- Total SCF gradient time .... 0.395 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.014 sec ( 3.4%) RI-J Coulomb gradient .... 0.101 sec ( 25.6%) XC gradient .... 0.246 sec ( 62.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.004913457 Eh Current gradient norm .... 0.013560029 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 .... 0.973632301 Lowest eigenvalues of augmented Hessian: -0.001159666 0.015066387 0.016202233 0.025138792 0.028493252 Length of the computed step .... 0.234301066 The final length of the internal step .... 0.234301066 Converting the step to Cartesian space: Initial RMS(Int)= 0.0286244310 Transforming coordinates: Iter 0: RMS(Cart)= 0.0363931121 RMS(Int)= 0.0284646762 Iter 5: RMS(Cart)= 0.0000020636 RMS(Int)= 0.0000017952 done Storing new coordinates .... done The predicted energy change is .... -0.000611664 Previously predicted energy change .... -0.000403060 Actually observed energy change .... -0.000872798 Ratio of predicted to observed change .... 2.165428429 New trust radius .... 0.200000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008727979 0.0000050000 NO RMS gradient 0.0012032279 0.0001000000 NO MAX gradient 0.0050110639 0.0003000000 NO RMS step 0.0286244310 0.0020000000 NO MAX step 0.1671789285 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.30 Max(Dihed) 9.58 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,O 0) 1.3837 0.005011 -0.0004 1.3832 2. B(C 2,C 1) 1.4070 -0.002196 -0.0002 1.4068 3. B(C 3,C 2) 1.4034 -0.001949 -0.0005 1.4030 4. B(C 4,C 3) 1.3976 -0.001202 -0.0002 1.3974 5. B(C 5,C 4) 1.4088 -0.001861 -0.0004 1.4084 6. B(C 6,C 5) 1.4857 -0.000642 -0.0001 1.4856 7. B(O 7,C 6) 1.2197 0.000773 0.0002 1.2198 8. B(C 8,C 5) 1.4053 -0.002371 -0.0005 1.4048 9. B(C 8,C 1) 1.4016 -0.001842 -0.0005 1.4011 10. B(H 9,O 0) 0.9761 0.001158 0.0003 0.9764 11. B(H 10,C 2) 1.1005 -0.000459 0.0002 1.1007 12. B(H 11,C 3) 1.0999 -0.000562 -0.0002 1.0997 13. B(H 12,C 4) 1.0994 -0.000511 -0.0001 1.0993 14. B(H 13,C 6) 1.1303 -0.001443 -0.0006 1.1297 15. B(H 14,C 8) 1.1011 -0.000323 -0.0002 1.1009 16. A(C 1,O 0,H 9) 107.45 -0.002474 -0.27 107.18 17. A(O 0,C 1,C 8) 119.52 0.001490 -0.30 119.22 18. A(C 2,C 1,C 8) 119.47 -0.000032 0.05 119.51 19. A(O 0,C 1,C 2) 120.96 -0.001454 0.27 121.23 20. A(C 1,C 2,C 3) 120.45 0.000219 -0.01 120.43 21. A(C 3,C 2,H 10) 120.87 0.000177 -0.11 120.76 22. A(C 1,C 2,H 10) 118.68 -0.000396 0.13 118.80 23. A(C 2,C 3,H 11) 119.71 0.000494 0.02 119.73 24. A(C 2,C 3,C 4) 120.15 -0.000404 -0.02 120.13 25. A(C 4,C 3,H 11) 120.13 -0.000090 0.00 120.14 26. A(C 5,C 4,H 12) 118.00 -0.000662 -0.06 117.94 27. A(C 3,C 4,C 5) 119.55 0.000155 0.00 119.56 28. A(C 3,C 4,H 12) 122.45 0.000506 0.06 122.50 29. A(C 4,C 5,C 6) 120.13 0.000286 0.00 120.13 30. A(C 4,C 5,C 8) 120.32 -0.000160 0.03 120.36 31. A(C 6,C 5,C 8) 119.55 -0.000125 -0.04 119.51 32. A(C 5,C 6,O 7) 124.67 -0.000289 -0.02 124.64 33. A(O 7,C 6,H 13) 121.48 0.000835 0.04 121.52 34. A(C 5,C 6,H 13) 113.83 -0.000608 0.01 113.84 35. A(C 5,C 8,H 14) 120.81 -0.000219 0.05 120.85 36. A(C 1,C 8,C 5) 120.05 0.000223 -0.05 120.00 37. A(C 1,C 8,H 14) 119.14 -0.000004 0.01 119.15 38. D(C 2,C 1,O 0,H 9) 61.89 0.003514 -9.58 52.32 39. D(C 8,C 1,O 0,H 9) -120.79 0.003616 -9.36 -130.15 40. D(C 3,C 2,C 1,C 8) 0.86 0.000002 0.11 0.97 41. D(H 10,C 2,C 1,O 0) -1.23 0.000120 0.29 -0.94 42. D(C 3,C 2,C 1,O 0) 178.18 0.000144 0.32 178.50 43. D(H 10,C 2,C 1,C 8) -178.55 -0.000023 0.08 -178.47 44. D(C 4,C 3,C 2,C 1) -0.79 0.000046 -0.17 -0.96 45. D(H 11,C 3,C 2,H 10) -0.72 0.000047 -0.05 -0.78 46. D(H 11,C 3,C 2,C 1) 179.88 0.000025 -0.09 179.79 47. D(C 4,C 3,C 2,H 10) 178.61 0.000067 -0.14 178.47 48. D(H 12,C 4,C 3,C 2) -179.59 0.000015 0.05 -179.54 49. D(H 12,C 4,C 3,H 11) -0.26 0.000040 -0.04 -0.30 50. D(C 5,C 4,C 3,H 11) 179.43 -0.000025 -0.00 179.42 51. D(C 5,C 4,C 3,C 2) 0.10 -0.000050 0.08 0.18 52. D(C 6,C 5,C 4,C 3) -179.78 0.000103 -0.06 -179.84 53. D(C 8,C 5,C 4,H 12) -179.78 -0.000052 0.10 -179.68 54. D(C 8,C 5,C 4,C 3) 0.52 0.000007 0.07 0.59 55. D(C 6,C 5,C 4,H 12) -0.08 0.000044 -0.02 -0.10 56. D(H 13,C 6,C 5,C 8) 0.35 0.001177 0.10 0.45 57. D(H 13,C 6,C 5,C 4) -179.35 0.001081 0.23 -179.13 58. D(O 7,C 6,C 5,C 8) 178.61 -0.001121 -0.24 178.38 59. D(O 7,C 6,C 5,C 4) -1.09 -0.001217 -0.11 -1.20 60. D(H 14,C 8,C 5,C 6) 0.25 -0.000020 -0.10 0.15 61. D(H 14,C 8,C 5,C 4) 179.95 0.000077 -0.23 179.72 62. D(C 1,C 8,C 5,C 6) 179.85 -0.000060 0.00 179.85 63. D(C 1,C 8,C 5,C 4) -0.45 0.000037 -0.13 -0.57 64. D(H 14,C 8,C 1,C 2) 179.37 -0.000080 0.14 179.51 65. D(H 14,C 8,C 1,O 0) 2.01 -0.000141 -0.08 1.93 66. D(C 5,C 8,C 1,C 2) -0.24 -0.000040 0.04 -0.20 67. D(C 5,C 8,C 1,O 0) -177.60 -0.000101 -0.18 -177.78 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.320 %) Internal coordinates : 0.000 s ( 0.363 %) B/P matrices and projection : 0.000 s ( 7.385 %) Hessian update/contruction : 0.000 s ( 3.159 %) Making the step : 0.000 s ( 6.489 %) Converting the step to Cartesian: 0.000 s ( 0.896 %) Storing new data : 0.000 s ( 0.534 %) Checking convergence : 0.000 s ( 0.512 %) Final printing : 0.004 s (80.342 %) Total time : 0.005 s Time for energy+gradient : 4.067 s Time for complete geometry iter : 4.639 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.258394 -1.603394 0.568632 C -1.285731 -0.672333 0.251822 C -1.624994 0.650001 -0.087932 C -0.623229 1.589052 -0.375908 C 0.723247 1.221634 -0.307566 C 1.066349 -0.097164 0.048299 C 2.493822 -0.500637 0.128344 O 3.436534 0.233808 -0.116322 C 0.063751 -1.042511 0.321219 H -2.910638 -1.597738 -0.157915 H -2.687903 0.934757 -0.114209 H -0.901655 2.618729 -0.643542 H 1.539490 1.927226 -0.517899 H 2.646753 -1.584660 0.407329 H 0.322599 -2.076769 0.595650 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.267747 -3.029975 1.074559 1 C 6.0000 0 12.011 -2.429680 -1.270525 0.475874 2 C 6.0000 0 12.011 -3.070794 1.228323 -0.166167 3 C 6.0000 0 12.011 -1.177732 3.002873 -0.710364 4 C 6.0000 0 12.011 1.366739 2.308554 -0.581215 5 C 6.0000 0 12.011 2.015107 -0.183614 0.091271 6 C 6.0000 0 12.011 4.712641 -0.946067 0.242535 7 O 8.0000 0 15.999 6.494108 0.441833 -0.219817 8 C 6.0000 0 12.011 0.120472 -1.970061 0.607015 9 H 1.0000 0 1.008 -5.500308 -3.019288 -0.298417 10 H 1.0000 0 1.008 -5.079401 1.766435 -0.215825 11 H 1.0000 0 1.008 -1.703880 4.948682 -1.216119 12 H 1.0000 0 1.008 2.909215 3.641929 -0.978688 13 H 1.0000 0 1.008 5.001639 -2.994574 0.769741 14 H 1.0000 0 1.008 0.609624 -3.924525 1.125616 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.383226662564 0.00000000 0.00000000 C 2 1 0 1.406804186032 121.22679651 0.00000000 C 3 2 1 1.402954466389 120.43263352 178.50036497 C 4 3 2 1.397377755305 120.13232455 359.03863405 C 5 4 3 1.408399151985 119.55779634 0.17746572 C 6 5 4 1.485556279277 120.13369961 180.16059247 O 7 6 5 1.219826514446 124.63000588 358.80214145 C 2 1 3 1.401053596605 119.21653746 177.53503215 H 1 2 3 0.976383341776 107.18217038 52.31675959 H 3 2 1 1.100705734180 118.80388099 359.05602618 H 4 3 2 1.099720056915 119.72794633 179.79089669 H 5 4 3 1.099251015992 122.50446799 180.45631695 H 7 6 5 1.129746105423 113.82760205 180.87328179 H 9 2 1 1.100910543479 119.14569830 1.92868742 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.613919573383 0.00000000 0.00000000 C 2 1 0 2.658474635654 121.22679651 0.00000000 C 3 2 1 2.651199719838 120.43263352 178.50036497 C 4 3 2 2.640661263161 120.13232455 359.03863405 C 5 4 3 2.661488684499 119.55779634 0.17746572 C 6 5 4 2.807294524360 120.13369961 180.16059247 O 7 6 5 2.305138043198 124.63000588 358.80214145 C 2 1 3 2.647607596529 119.21653746 177.53503215 H 1 2 3 1.845097117680 107.18217038 52.31675959 H 3 2 1 2.080032391637 118.80388099 359.05602618 H 4 3 2 2.078169731551 119.72794633 179.79089669 H 5 4 3 2.077283372659 122.50446799 180.45631695 H 7 6 5 2.134910740113 113.82760205 180.87328179 H 9 2 1 2.080419425122 119.14569830 1.92868742 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2434 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6559 la=0 lb=0: 720 shell pairs la=1 lb=0: 874 shell pairs la=1 lb=1: 282 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.666230453096 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.755e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 73643 Total number of batches ... 1158 Average number of points per batch ... 63 Average number of grid points per atom ... 4910 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9873771928437236 0.00e+00 1.12e-03 1.61e-02 3.08e-02 0.700 0.1 2 -419.9883810283048433 -1.00e-03 1.02e-03 1.44e-02 2.27e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9891308639126919 -7.50e-04 7.77e-04 1.04e-02 1.63e-02 0.700 0.1 4 -419.9896532960339073 -5.22e-04 1.90e-03 2.48e-02 1.15e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9908654812043096 -1.21e-03 8.75e-05 5.61e-04 3.13e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9908663615077558 -8.80e-07 8.07e-05 5.24e-04 8.94e-05 0.1 7 -419.9908659924701624 3.69e-07 5.33e-05 3.44e-04 1.76e-04 0.1 8 -419.9908667482887950 -7.56e-07 3.60e-05 3.91e-04 5.82e-05 0.1 9 -419.9908665908749299 1.57e-07 2.52e-05 2.78e-04 1.14e-04 0.1 10 -419.9908667907218387 -2.00e-07 7.94e-06 4.50e-05 9.11e-06 0.1 11 -419.9908667872440446 3.48e-09 4.05e-06 3.96e-05 1.74e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99086679564004 Eh -11428.53250 eV Components: Nuclear Repulsion : 396.66623045309575 Eh 10793.83688 eV Electronic Energy : -816.65709724873579 Eh -22222.36938 eV One Electron Energy: -1356.62233152850945 Eh -36915.57039 eV Two Electron Energy: 539.96523427977365 Eh 14693.20101 eV Virial components: Potential Energy : -836.05251264794708 Eh -22750.14546 eV Kinetic Energy : 416.06164585230704 Eh 11321.61296 eV Virial Ratio : 2.00944384319608 DFT components: N(Alpha) : 31.999995826528 electrons N(Beta) : 31.999995826528 electrons N(Total) : 63.999991653055 electrons E(X) : -54.612034530039 Eh E(C) : -2.144501477184 Eh E(XC) : -56.756536007223 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.4778e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9594e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.0499e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1299e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7372e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.1531e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015281207 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.006148002949 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000292251 -0.000249970 0.000055951 2 C : -0.000258902 -0.000142150 0.000045034 3 C : -0.000271865 0.000127436 -0.000023646 4 C : -0.000135686 0.000356830 -0.000091991 5 C : 0.000075649 0.000263903 -0.000073069 6 C : 0.000225158 -0.000019296 0.000001887 7 C : 0.000370110 -0.000120418 0.000025076 8 O : 0.000346143 0.000002210 -0.000010860 9 C : -0.000036641 -0.000242514 0.000071775 10 H : -0.000055422 -0.000053664 0.000015129 11 H : -0.000105581 0.000043913 -0.000004967 12 H : -0.000033025 0.000110302 -0.000028983 13 H : 0.000064575 0.000092619 -0.000026823 14 H : 0.000107042 -0.000040958 0.000008589 15 H : 0.000000696 -0.000128244 0.000036900 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 ... 0.0010159724 RMS gradient ... 0.0001514522 MAX gradient ... 0.0003701097 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.007854400 -0.001219125 0.006480216 2 C : 0.007314731 0.004581178 -0.002876762 3 C : 0.001852158 -0.000394344 0.001905118 4 C : -0.001115211 -0.000893829 0.000260987 5 C : -0.001511305 -0.001201281 0.000269455 6 C : -0.000826342 -0.000193369 -0.001431922 7 C : -0.000066693 -0.001350353 0.004638783 8 O : 0.000331836 0.000619214 -0.001727214 9 C : -0.000431158 0.002292816 -0.002543425 10 H : 0.002352757 -0.002005554 -0.003898522 11 H : 0.000451009 -0.000501638 0.000148563 12 H : 0.000500070 -0.000529827 0.000170856 13 H : 0.000028839 -0.000855266 0.000269058 14 H : -0.000996945 0.001228536 -0.001709075 15 H : -0.000029346 0.000422843 0.000043884 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000967951 0.0000858648 0.0001076988 Norm of the Cartesian gradient ... 0.0165763245 RMS gradient ... 0.0024710526 MAX gradient ... 0.0078544005 ------- TIMINGS ------- Total SCF gradient time .... 0.492 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.021 sec ( 4.3%) RI-J Coulomb gradient .... 0.139 sec ( 28.2%) XC gradient .... 0.291 sec ( 59.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.006148003 Eh Current gradient norm .... 0.016576324 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.200 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.970564902 Lowest eigenvalues of augmented Hessian: -0.001421255 0.015164251 0.016202433 0.025138818 0.028493089 Length of the computed step .... 0.248143858 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013277 iter: 5 x= 0.006943 g= 226.555691 f(x)= 0.531576 iter: 10 x= -0.005475 g= 3.931707 f(x)= 0.001139 The output lambda is .... -0.005482 (13 iterations) The final length of the internal step .... 0.200000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0244338889 Transforming coordinates: Iter 0: RMS(Cart)= 0.0311275448 RMS(Int)= 0.0243921538 Iter 5: RMS(Cart)= 0.0000008244 RMS(Int)= 0.0000007229 done Storing new coordinates .... done The predicted energy change is .... -0.000719620 Previously predicted energy change .... -0.000611664 Actually observed energy change .... -0.001234546 Ratio of predicted to observed change .... 2.018338379 New trust radius .... 0.133333333 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0012345456 0.0000050000 NO RMS gradient 0.0014552672 0.0001000000 NO MAX gradient 0.0066284286 0.0003000000 NO RMS step 0.0244338889 0.0020000000 NO MAX step 0.1422735295 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0034 Max(Angles) 0.30 Max(Dihed) 8.15 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,O 0) 1.3832 0.006628 -0.0034 1.3799 2. B(C 2,C 1) 1.4068 -0.002637 0.0006 1.4074 3. B(C 3,C 2) 1.4030 -0.002274 0.0003 1.4033 4. B(C 4,C 3) 1.3974 -0.001356 0.0002 1.3975 5. B(C 5,C 4) 1.4084 -0.002255 0.0003 1.4087 6. B(C 6,C 5) 1.4856 -0.000773 0.0001 1.4856 7. B(O 7,C 6) 1.2198 0.000974 0.0000 1.2198 8. B(C 8,C 5) 1.4048 -0.002618 0.0003 1.4051 9. B(C 8,C 1) 1.4011 -0.002378 0.0005 1.4016 10. B(H 9,O 0) 0.9764 0.001322 -0.0002 0.9762 11. B(H 10,C 2) 1.1007 -0.000569 0.0004 1.1011 12. B(H 11,C 3) 1.0997 -0.000664 0.0001 1.0998 13. B(H 12,C 4) 1.0993 -0.000579 0.0001 1.0994 14. B(H 13,C 6) 1.1297 -0.001734 0.0003 1.1300 15. B(H 14,C 8) 1.1009 -0.000393 0.0000 1.1009 16. A(C 1,O 0,H 9) 107.18 -0.003070 0.26 107.45 17. A(O 0,C 1,C 8) 119.22 0.001680 -0.30 118.92 18. A(C 2,C 1,C 8) 119.51 0.000092 0.02 119.53 19. A(O 0,C 1,C 2) 121.23 -0.001768 0.29 121.51 20. A(C 1,C 2,C 3) 120.43 0.000253 -0.02 120.42 21. A(C 3,C 2,H 10) 120.76 0.000278 -0.09 120.67 22. A(C 1,C 2,H 10) 118.80 -0.000531 0.11 118.91 23. A(C 2,C 3,H 11) 119.73 0.000663 -0.05 119.68 24. A(C 2,C 3,C 4) 120.13 -0.000611 0.01 120.14 25. A(C 4,C 3,H 11) 120.14 -0.000052 0.04 120.17 26. A(C 5,C 4,H 12) 117.94 -0.000882 0.05 117.99 27. A(C 3,C 4,C 5) 119.56 0.000338 -0.01 119.55 28. A(C 3,C 4,H 12) 122.50 0.000543 -0.05 122.46 29. A(C 4,C 5,C 6) 120.13 0.000355 -0.01 120.12 30. A(C 4,C 5,C 8) 120.36 -0.000305 0.03 120.39 31. A(C 6,C 5,C 8) 119.51 -0.000050 -0.01 119.49 32. A(C 5,C 6,O 7) 124.63 -0.000422 -0.00 124.63 33. A(O 7,C 6,H 13) 121.51 0.000965 -0.05 121.45 34. A(C 5,C 6,H 13) 113.83 -0.000631 0.10 113.93 35. A(C 5,C 8,H 14) 120.85 -0.000179 0.02 120.87 36. A(C 1,C 8,C 5) 120.00 0.000234 -0.03 119.97 37. A(C 1,C 8,H 14) 119.15 -0.000055 0.01 119.16 38. D(C 2,C 1,O 0,H 9) 52.32 0.003919 -8.15 44.17 39. D(C 8,C 1,O 0,H 9) -130.15 0.004016 -8.02 -138.17 40. D(C 3,C 2,C 1,C 8) 0.97 0.000033 -0.00 0.97 41. D(H 10,C 2,C 1,O 0) -0.94 0.000141 0.11 -0.83 42. D(C 3,C 2,C 1,O 0) 178.50 0.000168 0.13 178.63 43. D(H 10,C 2,C 1,C 8) -178.47 0.000006 -0.02 -178.49 44. D(C 4,C 3,C 2,C 1) -0.96 0.000013 -0.06 -1.02 45. D(H 11,C 3,C 2,H 10) -0.78 0.000046 -0.04 -0.81 46. D(H 11,C 3,C 2,C 1) 179.79 0.000023 -0.05 179.74 47. D(C 4,C 3,C 2,H 10) 178.47 0.000036 -0.04 178.43 48. D(H 12,C 4,C 3,C 2) -179.54 0.000038 -0.00 -179.55 49. D(H 12,C 4,C 3,H 11) -0.30 0.000033 -0.01 -0.31 50. D(C 5,C 4,C 3,H 11) 179.42 -0.000049 0.05 179.47 51. D(C 5,C 4,C 3,C 2) 0.18 -0.000044 0.05 0.23 52. D(C 6,C 5,C 4,C 3) -179.84 0.000123 -0.07 -179.91 53. D(C 8,C 5,C 4,H 12) -179.68 -0.000045 0.07 -179.61 54. D(C 8,C 5,C 4,C 3) 0.59 0.000030 0.01 0.60 55. D(C 6,C 5,C 4,H 12) -0.11 0.000048 -0.01 -0.12 56. D(H 13,C 6,C 5,C 8) 0.45 0.001392 -0.11 0.34 57. D(H 13,C 6,C 5,C 4) -179.13 0.001301 -0.02 -179.15 58. D(O 7,C 6,C 5,C 8) 178.38 -0.001362 0.06 178.44 59. D(O 7,C 6,C 5,C 4) -1.20 -0.001453 0.15 -1.05 60. D(H 14,C 8,C 5,C 6) 0.14 -0.000029 -0.07 0.07 61. D(H 14,C 8,C 5,C 4) 179.72 0.000065 -0.15 179.57 62. D(C 1,C 8,C 5,C 6) 179.85 -0.000085 0.01 179.86 63. D(C 1,C 8,C 5,C 4) -0.57 0.000009 -0.07 -0.64 64. D(H 14,C 8,C 1,C 2) 179.51 -0.000093 0.15 179.66 65. D(H 14,C 8,C 1,O 0) 1.93 -0.000140 0.02 1.95 66. D(C 5,C 8,C 1,C 2) -0.21 -0.000037 0.07 -0.14 67. D(C 5,C 8,C 1,O 0) -177.78 -0.000085 -0.07 -177.85 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.321 %) Internal coordinates : 0.000 s ( 0.321 %) B/P matrices and projection : 0.000 s ( 7.156 %) Hessian update/contruction : 0.000 s ( 2.813 %) Making the step : 0.001 s (11.140 %) Converting the step to Cartesian: 0.000 s ( 0.774 %) Storing new data : 0.000 s ( 0.378 %) Checking convergence : 0.000 s ( 0.434 %) Final printing : 0.004 s (76.662 %) Total time : 0.005 s Time for energy+gradient : 4.193 s Time for complete geometry iter : 4.782 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.243729 -1.622686 0.548553 C -1.280741 -0.683741 0.240243 C -1.624108 0.638736 -0.097234 C -0.624474 1.582474 -0.378758 C 0.723328 1.220375 -0.305118 C 1.070096 -0.098377 0.048503 C 2.498911 -0.496458 0.132486 O 3.439420 0.243343 -0.104492 C 0.070297 -1.049301 0.313793 H -2.960606 -1.533084 -0.107907 H -2.687905 0.921317 -0.127517 H -0.906616 2.611518 -0.645353 H 1.537087 1.930429 -0.510572 H 2.656914 -1.580563 0.409504 H 0.332128 -2.083984 0.583867 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.240033 -3.066432 1.036616 1 C 6.0000 0 12.011 -2.420249 -1.292082 0.453994 2 C 6.0000 0 12.011 -3.069120 1.207037 -0.183746 3 C 6.0000 0 12.011 -1.180085 2.990443 -0.715748 4 C 6.0000 0 12.011 1.366891 2.306175 -0.576589 5 C 6.0000 0 12.011 2.022187 -0.185906 0.091658 6 C 6.0000 0 12.011 4.722257 -0.938169 0.250361 7 O 8.0000 0 15.999 6.499561 0.459852 -0.197460 8 C 6.0000 0 12.011 0.132843 -1.982891 0.592982 9 H 1.0000 0 1.008 -5.594734 -2.897108 -0.203914 10 H 1.0000 0 1.008 -5.079405 1.741037 -0.240972 11 H 1.0000 0 1.008 -1.713255 4.935054 -1.219541 12 H 1.0000 0 1.008 2.904673 3.647982 -0.964841 13 H 1.0000 0 1.008 5.020840 -2.986832 0.773850 14 H 1.0000 0 1.008 0.627630 -3.938159 1.103349 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.379862036689 0.00000000 0.00000000 C 2 1 0 1.407386760092 121.51489806 0.00000000 C 3 2 1 1.403269496109 120.41512144 178.62303875 C 4 3 2 1.397536518296 120.14485844 358.98133695 C 5 4 3 1.408688830149 119.55025932 0.23207070 C 6 5 4 1.485608738872 120.11875748 180.08745631 O 7 6 5 1.219844805970 124.61376500 358.94900649 C 2 1 3 1.401552058406 118.91602205 177.66829098 H 1 2 3 0.976156061737 107.44559506 44.16584973 H 3 2 1 1.101105043199 118.91123549 359.16566943 H 4 3 2 1.099822075569 119.67854528 179.73996652 H 5 4 3 1.099359912118 122.45765144 180.45130754 H 7 6 5 1.130039493928 113.91618023 180.84895126 H 9 2 1 1.100938503850 119.16030858 1.94238470 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.607561351938 0.00000000 0.00000000 C 2 1 0 2.659575541081 121.51489806 0.00000000 C 3 2 1 2.651795039732 120.41512144 178.62303875 C 4 3 2 2.640961281734 120.14485844 358.98133695 C 5 4 3 2.662036096896 119.55025932 0.23207070 C 6 5 4 2.807393658629 120.11875748 180.08745631 O 7 6 5 2.305172609170 124.61376500 358.94900649 C 2 1 3 2.648549552820 118.91602205 177.66829098 H 1 2 3 1.844667620651 107.44559506 44.16584973 H 3 2 1 2.080786976326 118.91123549 359.16566943 H 4 3 2 2.078362518867 119.67854528 179.73996652 H 5 4 3 2.077489156515 122.45765144 180.45130754 H 7 6 5 2.135465164040 113.91618023 180.84895126 H 9 2 1 2.080472262566 119.16030858 1.94238470 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2434 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6558 la=0 lb=0: 720 shell pairs la=1 lb=0: 874 shell pairs la=1 lb=1: 282 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.715799209125 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.763e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 73637 Total number of batches ... 1158 Average number of points per batch ... 63 Average number of grid points per atom ... 4909 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9895285433236154 0.00e+00 9.61e-04 1.22e-02 2.33e-02 0.700 0.1 2 -419.9902676565732804 -7.39e-04 8.76e-04 1.08e-02 1.70e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9908200308391883 -5.52e-04 6.65e-04 7.84e-03 1.22e-02 0.700 0.1 4 -419.9912051441106655 -3.85e-04 1.62e-03 1.86e-02 8.60e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9920972766615819 -8.92e-04 6.85e-05 4.23e-04 2.22e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9920978210453200 -5.44e-07 6.21e-05 4.19e-04 5.96e-05 0.1 7 -419.9920976307064961 1.90e-07 4.08e-05 3.51e-04 1.46e-04 0.1 8 -419.9920980141025098 -3.83e-07 3.06e-05 2.79e-04 5.10e-05 0.1 9 -419.9920979214353451 9.27e-08 2.00e-05 1.76e-04 6.89e-05 0.1 10 -419.9920980509405695 -1.30e-07 7.44e-06 4.86e-05 6.53e-06 0.1 11 -419.9920980499361463 1.00e-09 3.27e-06 3.15e-05 1.09e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99209805566790 Eh -11428.56601 eV Components: Nuclear Repulsion : 396.71579920912535 Eh 10795.18571 eV Electronic Energy : -816.70789726479325 Eh -22223.75172 eV One Electron Energy: -1356.70907230220155 Eh -36917.93073 eV Two Electron Energy: 540.00117503740830 Eh 14694.17901 eV Virial components: Potential Energy : -836.04876774977060 Eh -22750.04356 eV Kinetic Energy : 416.05666969410271 Eh 11321.47756 eV Virial Ratio : 2.00945887579319 DFT components: N(Alpha) : 31.999998407955 electrons N(Beta) : 31.999998407955 electrons N(Total) : 63.999996815909 electrons E(X) : -54.611016694529 Eh E(C) : -2.144532281463 Eh E(XC) : -56.755548975991 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0044e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1476e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.2664e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.2230e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0870e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9324e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015281548 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.007379603540 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000292623 -0.000249810 0.000056680 2 C : -0.000258261 -0.000143618 0.000043498 3 C : -0.000272905 0.000125727 -0.000024823 4 C : -0.000136262 0.000356824 -0.000091899 5 C : 0.000075323 0.000264512 -0.000072086 6 C : 0.000225323 -0.000018617 0.000002565 7 C : 0.000370492 -0.000119023 0.000026247 8 O : 0.000346061 0.000003719 -0.000009201 9 C : -0.000035759 -0.000243785 0.000070259 10 H : -0.000054360 -0.000053994 0.000014702 11 H : -0.000105654 0.000043784 -0.000005655 12 H : -0.000033237 0.000110259 -0.000028877 13 H : 0.000064268 0.000092987 -0.000026286 14 H : 0.000107075 -0.000040477 0.000008904 15 H : 0.000000519 -0.000128489 0.000035974 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 ... 0.0010163812 RMS gradient ... 0.0001515132 MAX gradient ... 0.0003704917 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.007402856 -0.001375270 0.006560989 2 C : 0.007334668 0.004510262 -0.002897958 3 C : 0.001520556 -0.000318558 0.001924161 4 C : -0.001023328 -0.000528824 0.000102516 5 C : -0.001487461 -0.001400229 0.000322896 6 C : -0.000295529 0.000078344 -0.001308397 7 C : -0.000242396 -0.001332800 0.004294358 8 O : 0.000358360 0.000613223 -0.001605877 9 C : -0.000802389 0.001914267 -0.002398298 10 H : 0.001991994 -0.001891000 -0.004040640 11 H : 0.000367870 -0.000543912 0.000218266 12 H : 0.000443820 -0.000451339 0.000154756 13 H : 0.000067051 -0.000721979 0.000219566 14 H : -0.000789826 0.001107664 -0.001566918 15 H : -0.000040534 0.000340152 0.000020581 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000693159 0.0000726564 0.0000716349 Norm of the Cartesian gradient ... 0.0160936693 RMS gradient ... 0.0023991026 MAX gradient ... 0.0074028562 ------- TIMINGS ------- Total SCF gradient time .... 0.465 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.020 sec ( 4.4%) RI-J Coulomb gradient .... 0.135 sec ( 29.1%) XC gradient .... 0.275 sec ( 59.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.007379604 Eh Current gradient norm .... 0.016093669 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.133 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.967678586 Lowest eigenvalues of augmented Hessian: -0.001461129 0.015274611 0.016202680 0.025138948 0.028493011 Length of the computed step .... 0.260610028 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013277 iter: 5 x= 0.006764 g= 247.251122 f(x)= 0.611218 iter: 10 x= -0.017215 g= 1.499130 f(x)= 0.005142 iter: 15 x= -0.017981 g= 0.997690 f(x)= 0.000000 The output lambda is .... -0.017981 (15 iterations) The final length of the internal step .... 0.133333333 Converting the step to Cartesian space: Initial RMS(Int)= 0.0162892592 Transforming coordinates: Iter 0: RMS(Cart)= 0.0206569781 RMS(Int)= 0.0163055641 Iter 5: RMS(Cart)= 0.0000000750 RMS(Int)= 0.0000000654 done Storing new coordinates .... done The predicted energy change is .... -0.000606629 Previously predicted energy change .... -0.000719620 Actually observed energy change .... -0.001231601 Ratio of predicted to observed change .... 1.711459045 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0012316006 0.0000050000 NO RMS gradient 0.0013862651 0.0001000000 NO MAX gradient 0.0065603766 0.0003000000 NO RMS step 0.0162892592 0.0020000000 NO MAX step 0.0943035939 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0046 Max(Angles) 0.43 Max(Dihed) 5.40 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,O 0) 1.3799 0.006560 -0.0046 1.3753 2. B(C 2,C 1) 1.4074 -0.002380 0.0010 1.4084 3. B(C 3,C 2) 1.4033 -0.001946 0.0007 1.4040 4. B(C 4,C 3) 1.3975 -0.001078 0.0003 1.3978 5. B(C 5,C 4) 1.4087 -0.002022 0.0007 1.4094 6. B(C 6,C 5) 1.4856 -0.000688 0.0002 1.4858 7. B(O 7,C 6) 1.2198 0.000959 -0.0001 1.2197 8. B(C 8,C 5) 1.4051 -0.002068 0.0006 1.4057 9. B(C 8,C 1) 1.4016 -0.002300 0.0011 1.4026 10. B(H 9,O 0) 0.9762 0.001084 -0.0004 0.9757 11. B(H 10,C 2) 1.1011 -0.000501 0.0004 1.1015 12. B(H 11,C 3) 1.0998 -0.000574 0.0003 1.1001 13. B(H 12,C 4) 1.0994 -0.000458 0.0002 1.0995 14. B(H 13,C 6) 1.1300 -0.001556 0.0008 1.1309 15. B(H 14,C 8) 1.1009 -0.000324 0.0001 1.1011 16. A(C 1,O 0,H 9) 107.45 -0.002576 0.43 107.87 17. A(O 0,C 1,C 8) 118.92 0.001614 -0.25 118.67 18. A(C 2,C 1,C 8) 119.53 0.000263 -0.02 119.51 19. A(O 0,C 1,C 2) 121.51 -0.001876 0.27 121.78 20. A(C 1,C 2,C 3) 120.42 0.000202 -0.01 120.40 21. A(C 3,C 2,H 10) 120.67 0.000386 -0.07 120.60 22. A(C 1,C 2,H 10) 118.91 -0.000588 0.09 119.00 23. A(C 2,C 3,H 11) 119.68 0.000672 -0.08 119.60 24. A(C 2,C 3,C 4) 120.14 -0.000705 0.05 120.19 25. A(C 4,C 3,H 11) 120.17 0.000033 0.03 120.21 26. A(C 5,C 4,H 12) 117.99 -0.000879 0.11 118.10 27. A(C 3,C 4,C 5) 119.55 0.000503 -0.04 119.51 28. A(C 3,C 4,H 12) 122.46 0.000376 -0.07 122.38 29. A(C 4,C 5,C 6) 120.12 0.000353 -0.03 120.09 30. A(C 4,C 5,C 8) 120.38 -0.000431 0.04 120.42 31. A(C 6,C 5,C 8) 119.49 0.000078 -0.01 119.48 32. A(C 5,C 6,O 7) 124.61 -0.000473 0.02 124.64 33. A(O 7,C 6,H 13) 121.44 0.000801 -0.09 121.35 34. A(C 5,C 6,H 13) 113.92 -0.000402 0.10 114.01 35. A(C 5,C 8,H 14) 120.87 -0.000120 0.00 120.88 36. A(C 1,C 8,C 5) 119.97 0.000167 -0.01 119.95 37. A(C 1,C 8,H 14) 119.16 -0.000048 0.01 119.17 38. D(C 2,C 1,O 0,H 9) 44.17 0.003988 -5.40 38.76 39. D(C 8,C 1,O 0,H 9) -138.17 0.004032 -5.31 -143.48 40. D(C 3,C 2,C 1,C 8) 0.97 0.000060 -0.06 0.91 41. D(H 10,C 2,C 1,O 0) -0.83 0.000123 0.01 -0.83 42. D(C 3,C 2,C 1,O 0) 178.62 0.000134 0.03 178.65 43. D(H 10,C 2,C 1,C 8) -178.49 0.000049 -0.08 -178.57 44. D(C 4,C 3,C 2,C 1) -1.02 -0.000016 0.02 -1.00 45. D(H 11,C 3,C 2,H 10) -0.81 0.000023 0.00 -0.81 46. D(H 11,C 3,C 2,C 1) 179.74 0.000017 -0.02 179.72 47. D(C 4,C 3,C 2,H 10) 178.43 -0.000010 0.04 178.47 48. D(H 12,C 4,C 3,C 2) -179.55 0.000045 -0.02 -179.57 49. D(H 12,C 4,C 3,H 11) -0.31 0.000016 0.01 -0.30 50. D(C 5,C 4,C 3,H 11) 179.47 -0.000064 0.07 179.53 51. D(C 5,C 4,C 3,C 2) 0.23 -0.000036 0.03 0.26 52. D(C 6,C 5,C 4,C 3) -179.91 0.000118 -0.06 -179.97 53. D(C 8,C 5,C 4,H 12) -179.61 -0.000028 0.03 -179.59 54. D(C 8,C 5,C 4,C 3) 0.60 0.000046 -0.03 0.57 55. D(C 6,C 5,C 4,H 12) -0.12 0.000043 -0.01 -0.13 56. D(H 13,C 6,C 5,C 8) 0.34 0.001267 -0.22 0.12 57. D(H 13,C 6,C 5,C 4) -179.15 0.001199 -0.19 -179.34 58. D(O 7,C 6,C 5,C 8) 178.44 -0.001268 0.24 178.69 59. D(O 7,C 6,C 5,C 4) -1.05 -0.001336 0.28 -0.77 60. D(H 14,C 8,C 5,C 6) 0.07 -0.000029 -0.03 0.04 61. D(H 14,C 8,C 5,C 4) 179.56 0.000043 -0.06 179.50 62. D(C 1,C 8,C 5,C 6) 179.86 -0.000083 0.01 179.88 63. D(C 1,C 8,C 5,C 4) -0.64 -0.000011 -0.02 -0.66 64. D(H 14,C 8,C 1,C 2) 179.66 -0.000091 0.11 179.77 65. D(H 14,C 8,C 1,O 0) 1.94 -0.000082 0.02 1.96 66. D(C 5,C 8,C 1,C 2) -0.14 -0.000038 0.06 -0.08 67. D(C 5,C 8,C 1,O 0) -177.85 -0.000029 -0.03 -177.88 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.005 %) Internal coordinates : 0.000 s ( 1.234 %) B/P matrices and projection : 0.001 s (28.405 %) Hessian update/contruction : 0.000 s ( 8.821 %) Making the step : 0.001 s (19.264 %) Converting the step to Cartesian: 0.000 s ( 0.891 %) Storing new data : 0.000 s ( 0.526 %) Checking convergence : 0.000 s ( 0.548 %) Final printing : 0.002 s (39.260 %) Total time : 0.004 s Time for energy+gradient : 4.208 s Time for complete geometry iter : 4.810 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.233299 -1.634078 0.533199 C -1.279015 -0.690979 0.231095 C -1.624224 0.632509 -0.104719 C -0.624844 1.579241 -0.380488 C 0.723924 1.220376 -0.303385 C 1.072257 -0.099398 0.047591 C 2.501929 -0.494611 0.133933 O 3.441567 0.248919 -0.093925 C 0.073672 -1.054049 0.307278 H -2.990551 -1.496616 -0.066545 H -2.688499 0.914534 -0.138893 H -0.909492 2.608179 -0.645907 H 1.535687 1.934086 -0.505039 H 2.663594 -1.578844 0.411774 H 0.337294 -2.089268 0.574031 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.220323 -3.087960 1.007601 1 C 6.0000 0 12.011 -2.416988 -1.305760 0.436707 2 C 6.0000 0 12.011 -3.069338 1.195269 -0.197891 3 C 6.0000 0 12.011 -1.180785 2.984332 -0.719018 4 C 6.0000 0 12.011 1.368018 2.306176 -0.573314 5 C 6.0000 0 12.011 2.026272 -0.187835 0.089934 6 C 6.0000 0 12.011 4.727961 -0.934680 0.253097 7 O 8.0000 0 15.999 6.503619 0.470388 -0.177493 8 C 6.0000 0 12.011 0.139220 -1.991865 0.580671 9 H 1.0000 0 1.008 -5.651323 -2.828194 -0.125753 10 H 1.0000 0 1.008 -5.080528 1.728218 -0.262469 11 H 1.0000 0 1.008 -1.718690 4.928745 -1.220586 12 H 1.0000 0 1.008 2.902029 3.654893 -0.954385 13 H 1.0000 0 1.008 5.033464 -2.983583 0.778139 14 H 1.0000 0 1.008 0.637394 -3.948144 1.084761 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.375267749516 0.00000000 0.00000000 C 2 1 0 1.408389095116 121.78388598 0.00000000 C 3 2 1 1.403961447061 120.40025058 178.64556702 C 4 3 2 1.397821389236 120.19152107 358.99781502 C 5 4 3 1.409369617697 119.51354170 0.26147607 C 6 5 4 1.485803392501 120.09089256 180.02644195 O 7 6 5 1.219702642877 124.62991343 359.22567869 C 2 1 3 1.402635480032 118.66850759 177.75862642 H 1 2 3 0.975715664669 107.87198789 38.76331071 H 3 2 1 1.101539254441 118.99990806 359.17055311 H 4 3 2 1.100084434462 119.59876055 179.72162763 H 5 4 3 1.099548753696 122.38481232 180.42635897 H 7 6 5 1.130880590081 114.00725363 180.65638967 H 9 2 1 1.101058948647 119.17172011 1.95831219 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.598879407399 0.00000000 0.00000000 C 2 1 0 2.661469679770 121.78388598 0.00000000 C 3 2 1 2.653102637530 120.40025058 178.64556702 C 4 3 2 2.641499609793 120.19152107 358.99781502 C 5 4 3 2.663322598916 119.51354170 0.26147607 C 6 5 4 2.807761500678 120.09089256 180.02644195 O 7 6 5 2.304903959857 124.62991343 359.22567869 C 2 1 3 2.650596922982 118.66850759 177.75862642 H 1 2 3 1.843835390801 107.87198789 38.76331071 H 3 2 1 2.081607516657 118.99990806 359.17055311 H 4 3 2 2.078858305322 119.59876055 179.72162763 H 5 4 3 2.077846015380 122.38481232 180.42635897 H 7 6 5 2.137054605420 114.00725363 180.65638967 H 9 2 1 2.080699870246 119.17172011 1.95831219 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2434 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6557 la=0 lb=0: 720 shell pairs la=1 lb=0: 874 shell pairs la=1 lb=1: 282 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.720450999064 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.778e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 73642 Total number of batches ... 1158 Average number of points per batch ... 63 Average number of grid points per atom ... 4909 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9918001106622114 0.00e+00 6.54e-04 7.78e-03 1.55e-02 0.700 0.1 2 -419.9921359066363493 -3.36e-04 5.93e-04 7.00e-03 1.14e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9923871072885504 -2.51e-04 4.48e-04 5.10e-03 8.20e-03 0.700 0.1 4 -419.9925624122689669 -1.75e-04 1.09e-03 1.21e-02 5.78e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9929680643593883 -4.06e-04 4.17e-05 3.08e-04 1.51e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9929682848866150 -2.21e-07 4.66e-05 4.66e-04 4.35e-05 0.1 7 -419.9929681358768221 1.49e-07 2.99e-05 3.57e-04 1.62e-04 0.1 8 -419.9929683670238774 -2.31e-07 1.52e-05 1.10e-04 1.47e-05 0.1 9 -419.9929683648842911 2.14e-09 6.42e-06 6.77e-05 2.23e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99296837579379 Eh -11428.58969 eV Components: Nuclear Repulsion : 396.72045099906404 Eh 10795.31229 eV Electronic Energy : -816.71341937485784 Eh -22223.90198 eV One Electron Energy: -1356.71205773373708 Eh -36918.01197 eV Two Electron Energy: 539.99863835887925 Eh 14694.10998 eV Virial components: Potential Energy : -836.04217719496614 Eh -22749.86422 eV Kinetic Energy : 416.04920881917241 Eh 11321.27453 eV Virial Ratio : 2.00947906995861 DFT components: N(Alpha) : 31.999995219051 electrons N(Beta) : 31.999995219051 electrons N(Total) : 63.999990438101 electrons E(X) : -54.609647801977 Eh E(C) : -2.144519059430 Eh E(XC) : -56.754166861407 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.1396e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.7654e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.4244e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5118e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2312e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.7805e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015279327 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.008247702975 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000292474 -0.000250182 0.000057568 2 C : -0.000258001 -0.000144672 0.000042346 3 C : -0.000273671 0.000124845 -0.000025697 4 C : -0.000136497 0.000357023 -0.000091726 5 C : 0.000075418 0.000265232 -0.000071390 6 C : 0.000225636 -0.000018195 0.000002917 7 C : 0.000370681 -0.000118311 0.000026913 8 O : 0.000345973 0.000004542 -0.000007667 9 C : -0.000035520 -0.000244875 0.000068956 10 H : -0.000053872 -0.000054002 0.000014198 11 H : -0.000105690 0.000043812 -0.000006249 12 H : -0.000033323 0.000110213 -0.000028723 13 H : 0.000063981 0.000093312 -0.000025856 14 H : 0.000107045 -0.000040123 0.000009162 15 H : 0.000000314 -0.000128621 0.000035249 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 ... 0.0010170020 RMS gradient ... 0.0001516057 MAX gradient ... 0.0003706808 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.006045464 -0.000396480 0.005867007 2 C : 0.006006796 0.003263528 -0.002488866 3 C : 0.000949204 -0.000089640 0.001823725 4 C : -0.000775710 -0.000140596 -0.000030836 5 C : -0.001210125 -0.001261268 0.000300630 6 C : 0.000189974 0.000264792 -0.001000381 7 C : -0.000308108 -0.001021183 0.003259856 8 O : 0.000292235 0.000470277 -0.001220245 9 C : -0.000987069 0.001147926 -0.002073747 10 H : 0.001743031 -0.001957848 -0.003776164 11 H : 0.000218535 -0.000489723 0.000245258 12 H : 0.000334283 -0.000301673 0.000111076 13 H : 0.000092584 -0.000490877 0.000144490 14 H : -0.000481850 0.000788251 -0.001174813 15 H : -0.000018317 0.000214515 0.000013010 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000291490 0.0000585492 0.0000252311 Norm of the Cartesian gradient ... 0.0133251600 RMS gradient ... 0.0019863976 MAX gradient ... 0.0060454638 ------- TIMINGS ------- Total SCF gradient time .... 0.555 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.021 sec ( 3.7%) RI-J Coulomb gradient .... 0.141 sec ( 25.4%) XC gradient .... 0.359 sec ( 64.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.008247703 Eh Current gradient norm .... 0.013325160 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.760113800 Lowest eigenvalues of augmented Hessian: -0.005143574 0.006570376 0.016201378 0.025134690 0.028350292 Length of the computed step .... 0.854858804 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.000635 iter: 5 x= -0.005930 g= 519.191158 f(x)= 1.303368 iter: 10 x= -0.044630 g= 1.614187 f(x)= 0.018648 iter: 15 x= -0.058122 g= 0.320732 f(x)= 0.000000 The output lambda is .... -0.058122 (16 iterations) The final length of the internal step .... 0.100000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0122169444 Transforming coordinates: Iter 0: RMS(Cart)= 0.0153693315 RMS(Int)= 0.7675767723 Iter 5: RMS(Cart)= 0.0000000134 RMS(Int)= 0.0000000114 done Storing new coordinates .... done The predicted energy change is .... -0.000646993 Previously predicted energy change .... -0.000606629 Actually observed energy change .... -0.000868099 Ratio of predicted to observed change .... 1.431022263 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008680994 0.0000050000 NO RMS gradient 0.0011276118 0.0001000000 NO MAX gradient 0.0050584446 0.0003000000 NO RMS step 0.0122169444 0.0020000000 NO MAX step 0.0685608490 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0075 Max(Angles) 0.68 Max(Dihed) 3.93 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,O 0) 1.3753 0.005058 -0.0075 1.3677 2. B(C 2,C 1) 1.4084 -0.001692 0.0019 1.4103 3. B(C 3,C 2) 1.4040 -0.001315 0.0014 1.4053 4. B(C 4,C 3) 1.3978 -0.000653 0.0005 1.3983 5. B(C 5,C 4) 1.4094 -0.001436 0.0014 1.4108 6. B(C 6,C 5) 1.4858 -0.000492 0.0005 1.4863 7. B(O 7,C 6) 1.2197 0.000739 -0.0004 1.2193 8. B(C 8,C 5) 1.4057 -0.001233 0.0011 1.4068 9. B(C 8,C 1) 1.4026 -0.001816 0.0023 1.4049 10. B(H 9,O 0) 0.9757 0.000694 -0.0008 0.9749 11. B(H 10,C 2) 1.1015 -0.000344 0.0006 1.1021 12. B(H 11,C 3) 1.1001 -0.000395 0.0006 1.1006 13. B(H 12,C 4) 1.0995 -0.000277 0.0003 1.0999 14. B(H 13,C 6) 1.1309 -0.001113 0.0018 1.1327 15. B(H 14,C 8) 1.1011 -0.000203 0.0002 1.1013 16. A(C 1,O 0,H 9) 107.87 -0.001763 0.68 108.55 17. A(O 0,C 1,C 8) 118.67 0.001296 -0.29 118.38 18. A(C 2,C 1,C 8) 119.51 0.000378 -0.09 119.42 19. A(O 0,C 1,C 2) 121.78 -0.001675 0.37 122.16 20. A(C 1,C 2,C 3) 120.40 0.000109 -0.01 120.39 21. A(C 3,C 2,H 10) 120.60 0.000427 -0.10 120.49 22. A(C 1,C 2,H 10) 119.00 -0.000536 0.12 119.12 23. A(C 2,C 3,H 11) 119.60 0.000577 -0.15 119.45 24. A(C 2,C 3,C 4) 120.19 -0.000655 0.12 120.31 25. A(C 4,C 3,H 11) 120.21 0.000077 0.03 120.23 26. A(C 5,C 4,H 12) 118.10 -0.000733 0.21 118.31 27. A(C 3,C 4,C 5) 119.51 0.000550 -0.11 119.41 28. A(C 3,C 4,H 12) 122.38 0.000183 -0.10 122.28 29. A(C 4,C 5,C 6) 120.09 0.000287 -0.06 120.04 30. A(C 4,C 5,C 8) 120.42 -0.000443 0.08 120.50 31. A(C 6,C 5,C 8) 119.48 0.000156 -0.02 119.46 32. A(C 5,C 6,O 7) 124.63 -0.000414 0.07 124.70 33. A(O 7,C 6,H 13) 121.35 0.000524 -0.14 121.20 34. A(C 5,C 6,H 13) 114.01 -0.000153 0.09 114.10 35. A(C 5,C 8,H 14) 120.88 -0.000061 -0.01 120.87 36. A(C 1,C 8,C 5) 119.95 0.000059 0.01 119.96 37. A(C 1,C 8,H 14) 119.17 0.000001 -0.00 119.17 38. D(C 2,C 1,O 0,H 9) 38.76 0.003904 -3.93 34.84 39. D(C 8,C 1,O 0,H 9) -143.48 0.003895 -3.86 -147.34 40. D(C 3,C 2,C 1,C 8) 0.91 0.000073 -0.09 0.81 41. D(H 10,C 2,C 1,O 0) -0.83 0.000091 -0.05 -0.88 42. D(C 3,C 2,C 1,O 0) 178.65 0.000083 -0.02 178.62 43. D(H 10,C 2,C 1,C 8) -178.57 0.000081 -0.12 -178.69 44. D(C 4,C 3,C 2,C 1) -1.00 -0.000033 0.06 -0.95 45. D(H 11,C 3,C 2,H 10) -0.81 -0.000003 0.03 -0.78 46. D(H 11,C 3,C 2,C 1) 179.72 0.000010 0.00 179.72 47. D(C 4,C 3,C 2,H 10) 178.46 -0.000046 0.09 178.55 48. D(H 12,C 4,C 3,C 2) -179.57 0.000042 -0.04 -179.61 49. D(H 12,C 4,C 3,H 11) -0.30 0.000002 0.02 -0.28 50. D(C 5,C 4,C 3,H 11) 179.53 -0.000066 0.07 179.60 51. D(C 5,C 4,C 3,C 2) 0.26 -0.000027 0.02 0.28 52. D(C 6,C 5,C 4,C 3) -179.97 0.000098 -0.06 -180.04 53. D(C 8,C 5,C 4,H 12) -179.59 -0.000015 0.00 -179.59 54. D(C 8,C 5,C 4,C 3) 0.57 0.000050 -0.05 0.52 55. D(C 6,C 5,C 4,H 12) -0.13 0.000034 -0.01 -0.14 56. D(H 13,C 6,C 5,C 8) 0.12 0.000951 -0.40 -0.28 57. D(H 13,C 6,C 5,C 4) -179.34 0.000906 -0.38 -179.73 58. D(O 7,C 6,C 5,C 8) 178.69 -0.000968 0.44 179.12 59. D(O 7,C 6,C 5,C 4) -0.77 -0.001013 0.45 -0.33 60. D(H 14,C 8,C 5,C 6) 0.04 -0.000021 -0.00 0.04 61. D(H 14,C 8,C 5,C 4) 179.50 0.000028 -0.01 179.48 62. D(C 1,C 8,C 5,C 6) 179.88 -0.000066 0.03 179.90 63. D(C 1,C 8,C 5,C 4) -0.66 -0.000017 0.01 -0.65 64. D(H 14,C 8,C 1,C 2) 179.77 -0.000085 0.08 179.85 65. D(H 14,C 8,C 1,O 0) 1.96 -0.000027 0.01 1.97 66. D(C 5,C 8,C 1,C 2) -0.08 -0.000040 0.06 -0.02 67. D(C 5,C 8,C 1,O 0) -177.89 0.000017 -0.01 -177.90 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.314 %) Internal coordinates : 0.000 s ( 0.376 %) B/P matrices and projection : 0.000 s ( 7.504 %) Hessian update/contruction : 0.000 s ( 3.533 %) Making the step : 0.001 s (12.166 %) Converting the step to Cartesian: 0.000 s ( 0.815 %) Storing new data : 0.000 s ( 0.460 %) Checking convergence : 0.000 s ( 0.523 %) Final printing : 0.004 s (74.310 %) Total time : 0.005 s Time for energy+gradient : 4.128 s Time for complete geometry iter : 4.715 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.223293 -1.641256 0.520780 C -1.280216 -0.696266 0.223656 C -1.625487 0.629503 -0.110942 C -0.624517 1.578081 -0.381565 C 0.725345 1.221785 -0.302481 C 1.073552 -0.100278 0.045736 C 2.503974 -0.494390 0.133094 O 3.443850 0.251521 -0.083356 C 0.075157 -1.057890 0.301279 H -3.010511 -1.477818 -0.030592 H -2.689816 0.913136 -0.149098 H -0.911502 2.607305 -0.645652 H 1.534906 1.939279 -0.501309 H 2.668467 -1.578971 0.415168 H 0.340093 -2.093740 0.565282 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.201416 -3.101525 0.984132 1 C 6.0000 0 12.011 -2.419257 -1.315752 0.422648 2 C 6.0000 0 12.011 -3.071725 1.189589 -0.209649 3 C 6.0000 0 12.011 -1.180166 2.982141 -0.721054 4 C 6.0000 0 12.011 1.370704 2.308838 -0.571606 5 C 6.0000 0 12.011 2.028719 -0.189498 0.086428 6 C 6.0000 0 12.011 4.731825 -0.934262 0.251512 7 O 8.0000 0 15.999 6.507933 0.475306 -0.157521 8 C 6.0000 0 12.011 0.142027 -1.999123 0.569334 9 H 1.0000 0 1.008 -5.689041 -2.792672 -0.057810 10 H 1.0000 0 1.008 -5.083016 1.725577 -0.281754 11 H 1.0000 0 1.008 -1.722489 4.927092 -1.220105 12 H 1.0000 0 1.008 2.900552 3.664706 -0.947338 13 H 1.0000 0 1.008 5.042671 -2.983822 0.784555 14 H 1.0000 0 1.008 0.642682 -3.956595 1.068227 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.367729906598 0.00000000 0.00000000 C 2 1 0 1.410259376180 122.15782716 0.00000000 C 3 2 1 1.405339028552 120.38776549 178.61692521 C 4 3 2 1.398331218796 120.31122390 359.05322202 C 5 4 3 1.410798524184 119.40594642 0.27741071 C 6 5 4 1.486291850980 120.03512712 179.96316266 O 7 6 5 1.219262375109 124.69619728 359.67425933 C 2 1 3 1.404932072046 118.38247167 177.82736361 H 1 2 3 0.974902148356 108.54704769 34.83549701 H 3 2 1 1.102134287287 119.11570445 359.11500022 H 4 3 2 1.100638022623 119.45056411 179.72197486 H 5 4 3 1.099872304249 122.28255144 180.38970093 H 7 6 5 1.132668995895 114.09877473 180.27276947 H 9 2 1 1.101304718182 119.17124701 1.96603279 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.584634948644 0.00000000 0.00000000 C 2 1 0 2.665003998775 122.15782716 0.00000000 C 3 2 1 2.655705889275 120.38776549 178.61692521 C 4 3 2 2.642463048038 120.31122390 359.05322202 C 5 4 3 2.666022840848 119.40594642 0.27741071 C 6 5 4 2.808684553432 120.03512712 179.96316266 O 7 6 5 2.304071974349 124.69619728 359.67425933 C 2 1 3 2.654936852929 118.38247167 177.82736361 H 1 2 3 1.842298067764 108.54704769 34.83549701 H 3 2 1 2.082731965778 119.11570445 359.11500022 H 4 3 2 2.079904435339 119.45056411 179.72197486 H 5 4 3 2.078457437315 122.28255144 180.38970093 H 7 6 5 2.140434202625 114.09877473 180.27276947 H 9 2 1 2.081164307359 119.17124701 1.96603279 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2433 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6553 la=0 lb=0: 720 shell pairs la=1 lb=0: 873 shell pairs la=1 lb=1: 282 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.669925337590 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.807e-04 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 73641 Total number of batches ... 1158 Average number of points per batch ... 63 Average number of grid points per atom ... 4909 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: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9929106016696778 0.00e+00 5.25e-04 6.54e-03 1.30e-02 0.700 0.1 2 -419.9931146151114945 -2.04e-04 4.73e-04 5.87e-03 9.64e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9932673081652865 -1.53e-04 3.53e-04 4.27e-03 6.88e-03 0.700 0.1 4 -419.9933738498847333 -1.07e-04 8.64e-04 1.01e-02 4.88e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9936205115994881 -2.47e-04 3.43e-05 2.44e-04 1.34e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9936206174749032 -1.06e-07 6.30e-05 7.04e-04 7.16e-05 0.1 7 -419.9936200729879374 5.44e-07 4.49e-05 5.71e-04 2.53e-04 0.1 8 -419.9936207296536850 -6.57e-07 1.66e-05 1.34e-04 1.76e-05 0.1 9 -419.9936206955273974 3.41e-08 1.08e-05 9.25e-05 3.82e-05 0.1 10 -419.9936207399454133 -4.44e-08 4.32e-06 3.04e-05 5.25e-06 0.1 11 -419.9936207358863385 4.06e-09 2.82e-06 2.34e-05 1.21e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99362073799864 Eh -11428.60744 eV Components: Nuclear Repulsion : 396.66992533758969 Eh 10793.93742 eV Electronic Energy : -816.66354607558833 Eh -22222.54486 eV One Electron Energy: -1356.60957756731818 Eh -36915.22334 eV Two Electron Energy: 539.94603149172985 Eh 14692.67848 eV Virial components: Potential Energy : -836.03067636109120 Eh -22749.55127 eV Kinetic Energy : 416.03705562309256 Eh 11320.94383 eV Virial Ratio : 2.00951012670970 DFT components: N(Alpha) : 31.999993048178 electrons N(Beta) : 31.999993048178 electrons N(Total) : 63.999986096356 electrons E(X) : -54.607409927285 Eh E(C) : -2.144448291591 Eh E(XC) : -56.751858218876 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.0591e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3373e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.8242e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3394e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2096e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9774e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015273342 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.008894079632 ------------------------- -------------------- ************************************************************ * 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 O : -0.000291769 -0.000251215 0.000058717 2 C : -0.000258104 -0.000145685 0.000041506 3 C : -0.000274422 0.000124506 -0.000026349 4 C : -0.000136488 0.000357450 -0.000091511 5 C : 0.000075991 0.000266362 -0.000071017 6 C : 0.000226204 -0.000017845 0.000002989 7 C : 0.000370723 -0.000118068 0.000027190 8 O : 0.000345862 0.000004822 -0.000006071 9 C : -0.000035793 -0.000246035 0.000067803 10 H : -0.000053731 -0.000053694 0.000013561 11 H : -0.000105696 0.000044042 -0.000006793 12 H : -0.000033327 0.000110125 -0.000028521 13 H : 0.000063591 0.000093685 -0.000025528 14 H : 0.000106940 -0.000039795 0.000009403 15 H : 0.000000020 -0.000128654 0.000034621 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 ... 0.0010180818 RMS gradient ... 0.0001517667 MAX gradient ... 0.0003707230 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.003234959 0.002470162 0.004376690 2 C : 0.002320701 0.000100675 -0.001459632 3 C : -0.000051451 0.000417735 0.001645706 4 C : -0.000267551 0.000334876 -0.000171546 5 C : -0.000502653 -0.000543424 0.000137240 6 C : 0.000675737 0.000297209 -0.000458157 7 C : -0.000124638 -0.000103963 0.001333089 8 O : 0.000032515 0.000043705 -0.000496902 9 C : -0.000860116 -0.000361365 -0.001549935 10 H : 0.001774550 -0.002384318 -0.003230482 11 H : -0.000050187 -0.000297829 0.000226992 12 H : 0.000139716 -0.000008378 0.000026061 13 H : 0.000119915 -0.000090020 0.000025619 14 H : -0.000011701 0.000106345 -0.000445039 15 H : 0.000040124 0.000018591 0.000040296 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000456217 0.0000430983 0.0000338217 Norm of the Cartesian gradient ... 0.0085243182 RMS gradient ... 0.0012707303 MAX gradient ... 0.0043766903 ------- TIMINGS ------- Total SCF gradient time .... 0.418 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.020 sec ( 4.9%) RI-J Coulomb gradient .... 0.122 sec ( 29.1%) XC gradient .... 0.244 sec ( 58.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.008894080 Eh Current gradient norm .... 0.008524318 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.767219980 Lowest eigenvalues of augmented Hessian: -0.004604146 0.006516842 0.016201558 0.025136335 0.028437735 Length of the computed step .... 0.835984554 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.000944 iter: 5 x= -0.005613 g= 464.703049 f(x)= 1.164110 iter: 10 x= -0.042601 g= 1.524698 f(x)= 0.016048 iter: 15 x= -0.053111 g= 0.360685 f(x)= 0.000000 The output lambda is .... -0.053111 (16 iterations) The final length of the internal step .... 0.100000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0122169444 Transforming coordinates: Iter 0: RMS(Cart)= 0.0150443717 RMS(Int)= 0.0122189092 Iter 5: RMS(Cart)= 0.0000000134 RMS(Int)= 0.0000000115 done Storing new coordinates .... done The predicted energy change is .... -0.000547869 Previously predicted energy change .... -0.000646993 Actually observed energy change .... -0.000646377 Ratio of predicted to observed change .... 0.999047066 New trust radius .... 0.150000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006463767 0.0000050000 NO RMS gradient 0.0007200188 0.0001000000 NO MAX gradient 0.0038535776 0.0003000000 NO RMS step 0.0122169444 0.0020000000 NO MAX step 0.0709848017 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0029 Max(Angles) 0.29 Max(Dihed) 4.07 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,O 0) 1.3677 0.001196 -0.0029 1.3649 2. B(C 2,C 1) 1.4103 -0.000263 0.0005 1.4107 3. B(C 3,C 2) 1.4053 -0.000092 0.0001 1.4054 4. B(C 4,C 3) 1.3983 0.000078 -0.0002 1.3982 5. B(C 5,C 4) 1.4108 -0.000210 0.0003 1.4111 6. B(C 6,C 5) 1.4863 -0.000089 0.0001 1.4864 7. B(O 7,C 6) 1.2193 0.000139 -0.0001 1.2191 8. B(C 8,C 5) 1.4068 0.000168 -0.0003 1.4065 9. B(C 8,C 1) 1.4049 -0.000602 0.0009 1.4058 10. B(H 9,O 0) 0.9749 -0.000004 0.0001 0.9750 11. B(H 10,C 2) 1.1021 -0.000036 0.0002 1.1023 12. B(H 11,C 3) 1.1006 -0.000050 0.0001 1.1007 13. B(H 12,C 4) 1.0999 0.000025 -0.0001 1.0998 14. B(H 13,C 6) 1.1327 -0.000214 0.0004 1.1331 15. B(H 14,C 8) 1.1013 0.000002 -0.0001 1.1013 16. A(C 1,O 0,H 9) 108.55 -0.000539 0.14 108.68 17. A(O 0,C 1,C 8) 118.38 0.000552 -0.21 118.17 18. A(C 2,C 1,C 8) 119.42 0.000402 -0.08 119.35 19. A(O 0,C 1,C 2) 122.16 -0.000956 0.29 122.45 20. A(C 1,C 2,C 3) 120.39 -0.000043 0.01 120.39 21. A(C 3,C 2,H 10) 120.49 0.000383 -0.12 120.37 22. A(C 1,C 2,H 10) 119.12 -0.000340 0.12 119.24 23. A(C 2,C 3,H 11) 119.45 0.000325 -0.08 119.37 24. A(C 2,C 3,C 4) 120.31 -0.000376 0.08 120.39 25. A(C 4,C 3,H 11) 120.23 0.000051 -0.00 120.23 26. A(C 5,C 4,H 12) 118.31 -0.000362 0.09 118.40 27. A(C 3,C 4,C 5) 119.41 0.000410 -0.10 119.31 28. A(C 3,C 4,H 12) 122.28 -0.000049 0.01 122.29 29. A(C 4,C 5,C 6) 120.04 0.000111 -0.03 120.01 30. A(C 4,C 5,C 8) 120.50 -0.000277 0.07 120.57 31. A(C 6,C 5,C 8) 119.46 0.000166 -0.05 119.41 32. A(C 5,C 6,O 7) 124.70 -0.000185 0.03 124.73 33. A(O 7,C 6,H 13) 121.20 0.000063 -0.02 121.18 34. A(C 5,C 6,H 13) 114.10 0.000114 -0.02 114.08 35. A(C 5,C 8,H 14) 120.87 0.000017 0.00 120.87 36. A(C 1,C 8,C 5) 119.96 -0.000117 0.02 119.98 37. A(C 1,C 8,H 14) 119.17 0.000100 -0.02 119.16 38. D(C 2,C 1,O 0,H 9) 34.84 0.003854 -4.07 30.77 39. D(C 8,C 1,O 0,H 9) -147.34 0.003799 -3.97 -151.31 40. D(C 3,C 2,C 1,C 8) 0.81 0.000075 -0.06 0.75 41. D(H 10,C 2,C 1,O 0) -0.88 0.000054 -0.01 -0.89 42. D(C 3,C 2,C 1,O 0) 178.62 0.000022 0.03 178.65 43. D(H 10,C 2,C 1,C 8) -178.69 0.000106 -0.10 -178.79 44. D(C 4,C 3,C 2,C 1) -0.95 -0.000036 0.03 -0.92 45. D(H 11,C 3,C 2,H 10) -0.78 -0.000029 0.03 -0.75 46. D(H 11,C 3,C 2,C 1) 179.72 0.000007 -0.01 179.71 47. D(C 4,C 3,C 2,H 10) 178.55 -0.000071 0.07 178.62 48. D(H 12,C 4,C 3,C 2) -179.61 0.000028 -0.02 -179.63 49. D(H 12,C 4,C 3,H 11) -0.28 -0.000013 0.02 -0.27 50. D(C 5,C 4,C 3,H 11) 179.60 -0.000060 0.05 179.66 51. D(C 5,C 4,C 3,C 2) 0.28 -0.000019 0.02 0.29 52. D(C 6,C 5,C 4,C 3) 179.96 0.000057 -0.04 179.92 53. D(C 8,C 5,C 4,H 12) -179.59 -0.000007 0.01 -179.58 54. D(C 8,C 5,C 4,C 3) 0.52 0.000038 -0.03 0.49 55. D(C 6,C 5,C 4,H 12) -0.14 0.000013 -0.01 -0.15 56. D(H 13,C 6,C 5,C 8) -0.28 0.000404 -0.18 -0.45 57. D(H 13,C 6,C 5,C 4) -179.73 0.000387 -0.17 -179.89 58. D(O 7,C 6,C 5,C 8) 179.12 -0.000433 0.21 179.33 59. D(O 7,C 6,C 5,C 4) -0.33 -0.000450 0.22 -0.11 60. D(H 14,C 8,C 5,C 6) 0.03 -0.000001 -0.01 0.02 61. D(H 14,C 8,C 5,C 4) 179.48 0.000018 -0.02 179.46 62. D(C 1,C 8,C 5,C 6) 179.90 -0.000022 0.01 179.91 63. D(C 1,C 8,C 5,C 4) -0.65 -0.000002 -0.00 -0.65 64. D(H 14,C 8,C 1,C 2) 179.85 -0.000072 0.07 179.92 65. D(H 14,C 8,C 1,O 0) 1.97 0.000012 -0.04 1.93 66. D(C 5,C 8,C 1,C 2) -0.02 -0.000051 0.05 0.03 67. D(C 5,C 8,C 1,O 0) -177.90 0.000032 -0.06 -177.96 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.947 %) Internal coordinates : 0.000 s ( 1.240 %) B/P matrices and projection : 0.001 s (19.098 %) Hessian update/contruction : 0.000 s ( 4.126 %) Making the step : 0.001 s (14.634 %) Converting the step to Cartesian: 0.000 s ( 0.924 %) Storing new data : 0.000 s ( 0.541 %) Checking convergence : 0.000 s ( 0.586 %) Final printing : 0.003 s (57.880 %) Total time : 0.004 s Time for energy+gradient : 4.014 s Time for complete geometry iter : 4.585 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.215637 -1.650564 0.508173 C -1.279573 -0.701165 0.216152 C -1.625293 0.625362 -0.116962 C -0.624516 1.575678 -0.382584 C 0.725871 1.222537 -0.301172 C 1.074181 -0.100435 0.044593 C 2.504949 -0.493328 0.133978 O 3.444977 0.254395 -0.074788 C 0.077296 -1.060337 0.295591 H -3.027017 -1.454548 0.004375 H -2.689372 0.909988 -0.159093 H -0.913358 2.604748 -0.645511 H 1.534199 1.942175 -0.496627 H 2.669697 -1.578105 0.416724 H 0.343597 -2.096400 0.557153 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.186947 -3.119113 0.960307 1 C 6.0000 0 12.011 -2.418042 -1.325010 0.408468 2 C 6.0000 0 12.011 -3.071358 1.181763 -0.221025 3 C 6.0000 0 12.011 -1.180164 2.977599 -0.722979 4 C 6.0000 0 12.011 1.371697 2.310259 -0.569133 5 C 6.0000 0 12.011 2.029907 -0.189794 0.084268 6 C 6.0000 0 12.011 4.733668 -0.932255 0.253182 7 O 8.0000 0 15.999 6.510062 0.480736 -0.141328 8 C 6.0000 0 12.011 0.146068 -2.003747 0.558586 9 H 1.0000 0 1.008 -5.720233 -2.748698 0.008267 10 H 1.0000 0 1.008 -5.082177 1.719629 -0.300642 11 H 1.0000 0 1.008 -1.725996 4.922261 -1.219840 12 H 1.0000 0 1.008 2.899216 3.670178 -0.938490 13 H 1.0000 0 1.008 5.044995 -2.982186 0.787495 14 H 1.0000 0 1.008 0.649304 -3.961622 1.052867 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.364862326869 0.00000000 0.00000000 C 2 1 0 1.410730650272 122.44772040 0.00000000 C 3 2 1 1.405421616052 120.39380462 178.64949242 C 4 3 2 1.398170087565 120.39490712 359.08311818 C 5 4 3 1.411072616730 119.30618388 0.29365953 C 6 5 4 1.486423001130 120.01005314 179.92205009 O 7 6 5 1.219148965390 124.73438398 359.89198359 C 2 1 3 1.405847404706 118.17274989 177.92375572 H 1 2 3 0.974973079186 108.68392449 30.76896163 H 3 2 1 1.102294271360 119.23509664 359.10799420 H 4 3 2 1.100702690285 119.37070183 179.71331165 H 5 4 3 1.099761996616 122.29383501 180.36885160 H 7 6 5 1.133061378420 114.08051499 180.10582536 H 9 2 1 1.101252863193 119.15498170 1.93164555 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.579216008288 0.00000000 0.00000000 C 2 1 0 2.665894577743 122.44772040 0.00000000 C 3 2 1 2.655861957032 120.39380462 178.64949242 C 4 3 2 2.642158554139 120.39490712 359.08311818 C 5 4 3 2.666540800695 119.30618388 0.29365953 C 6 5 4 2.808932391297 120.01005314 179.92205009 O 7 6 5 2.303857661041 124.73438398 359.89198359 C 2 1 3 2.656666580978 118.17274989 177.92375572 H 1 2 3 1.842432107607 108.68392449 30.76896163 H 3 2 1 2.083034291862 119.23509664 359.10799420 H 4 3 2 2.080026639509 119.37070183 179.71331165 H 5 4 3 2.078248986098 122.29383501 180.36885160 H 7 6 5 2.141175698136 114.08051499 180.10582536 H 9 2 1 2.081066315632 119.15498170 1.93164555 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2434 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6553 la=0 lb=0: 720 shell pairs la=1 lb=0: 873 shell pairs la=1 lb=1: 283 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.717349725112 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.812e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 73643 Total number of batches ... 1158 Average number of points per batch ... 63 Average number of grid points per atom ... 4910 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9935152441033210 0.00e+00 4.85e-04 6.60e-03 1.32e-02 0.700 0.1 2 -419.9937009584356815 -1.86e-04 4.35e-04 5.91e-03 9.56e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9938397180397374 -1.39e-04 3.25e-04 4.29e-03 6.84e-03 0.700 0.1 4 -419.9939365333280534 -9.68e-05 7.89e-04 1.02e-02 4.83e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9941606408182793 -2.24e-04 2.92e-05 2.46e-04 1.17e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9941607574136810 -1.17e-07 3.32e-05 3.34e-04 3.11e-05 0.1 7 -419.9941606863856691 7.10e-08 2.15e-05 2.57e-04 1.14e-04 0.1 8 -419.9941608013711516 -1.15e-07 1.08e-05 8.92e-05 1.13e-05 0.1 9 -419.9941608004060640 9.65e-10 4.51e-06 4.54e-05 1.37e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99416080504574 Eh -11428.62214 eV Components: Nuclear Repulsion : 396.71734972511177 Eh 10795.22790 eV Electronic Energy : -816.71151053015751 Eh -22223.85004 eV One Electron Energy: -1356.69777000574595 Eh -36917.62318 eV Two Electron Energy: 539.98625947558844 Eh 14693.77314 eV Virial components: Potential Energy : -836.03090611821835 Eh -22749.55752 eV Kinetic Energy : 416.03674531317267 Eh 11320.93539 eV Virial Ratio : 2.00951217779789 DFT components: N(Alpha) : 31.999990828301 electrons N(Beta) : 31.999990828301 electrons N(Total) : 63.999981656602 electrons E(X) : -54.607403807803 Eh E(C) : -2.144508677638 Eh E(XC) : -56.751912485441 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.6509e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.5355e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.5146e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1726e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3699e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5953e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015274222 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.009435026770 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000291487 -0.000251825 0.000059160 2 C : -0.000258077 -0.000146427 0.000040574 3 C : -0.000274861 0.000124020 -0.000027050 4 C : -0.000136653 0.000357416 -0.000091234 5 C : 0.000076068 0.000266984 -0.000070417 6 C : 0.000226198 -0.000017335 0.000003221 7 C : 0.000370855 -0.000117702 0.000027711 8 O : 0.000345946 0.000005247 -0.000004822 9 C : -0.000035669 -0.000246507 0.000066635 10 H : -0.000053425 -0.000053749 0.000013402 11 H : -0.000105756 0.000044224 -0.000007339 12 H : -0.000033404 0.000110112 -0.000028376 13 H : 0.000063421 0.000093941 -0.000025173 14 H : 0.000106964 -0.000039656 0.000009631 15 H : -0.000000121 -0.000128743 0.000034074 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 ... 0.0010184923 RMS gradient ... 0.0001518279 MAX gradient ... 0.0003708553 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.001911295 0.002676417 0.004217592 2 C : 0.000927243 -0.000624438 -0.001367825 3 C : -0.000028340 0.000748981 0.001478146 4 C : -0.000211310 0.000129519 -0.000142613 5 C : -0.000219583 -0.000260449 0.000078605 6 C : 0.000382821 0.000263175 -0.000125593 7 C : -0.000078478 0.000053784 0.000509173 8 O : 0.000005853 -0.000018471 -0.000202679 9 C : -0.000533061 -0.000615626 -0.001345853 10 H : 0.001473794 -0.002169368 -0.003177594 11 H : -0.000025948 -0.000170192 0.000204895 12 H : 0.000114086 0.000009731 0.000015557 13 H : 0.000061516 -0.000052296 0.000008967 14 H : 0.000028608 0.000005093 -0.000156707 15 H : 0.000014094 0.000024142 0.000005929 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000491670 0.0000298006 0.0000342899 Norm of the Cartesian gradient ... 0.0074016626 RMS gradient ... 0.0011033747 MAX gradient ... 0.0042175916 ------- TIMINGS ------- Total SCF gradient time .... 0.545 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.020 sec ( 3.6%) RI-J Coulomb gradient .... 0.138 sec ( 25.3%) XC gradient .... 0.355 sec ( 65.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.009435027 Eh Current gradient norm .... 0.007401663 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.150 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.816920198 Lowest eigenvalues of augmented Hessian: -0.003603447 0.007204198 0.016201663 0.025121892 0.028084652 Length of the computed step .... 0.706006191 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.002610 iter: 5 x= -0.003886 g= 406.546161 f(x)= 1.000924 iter: 10 x= -0.029170 g= 2.218366 f(x)= 0.009269 iter: 15 x= -0.030385 g= 1.321566 f(x)= 0.000000 The output lambda is .... -0.030385 (15 iterations) The final length of the internal step .... 0.150000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0183254167 Transforming coordinates: Iter 0: RMS(Cart)= 0.0224014364 RMS(Int)= 0.7676122195 Iter 5: RMS(Cart)= 0.0000001485 RMS(Int)= 0.0000001265 done Storing new coordinates .... done The predicted energy change is .... -0.000726368 Previously predicted energy change .... -0.000547869 Actually observed energy change .... -0.000540947 Ratio of predicted to observed change .... 0.987365019 New trust radius .... 0.225000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005409471 0.0000050000 NO RMS gradient 0.0006332432 0.0001000000 NO MAX gradient 0.0036497547 0.0003000000 NO RMS step 0.0183254167 0.0020000000 NO MAX step 0.1079236386 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0019 Max(Angles) 0.27 Max(Dihed) 6.18 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,O 0) 1.3649 0.000169 -0.0019 1.3630 2. B(C 2,C 1) 1.4107 0.000160 -0.0002 1.4105 3. B(C 3,C 2) 1.4054 -0.000064 -0.0000 1.4054 4. B(C 4,C 3) 1.3982 0.000072 -0.0003 1.3979 5. B(C 5,C 4) 1.4111 -0.000090 0.0001 1.4112 6. B(C 6,C 5) 1.4864 -0.000044 0.0001 1.4865 7. B(O 7,C 6) 1.2191 0.000027 -0.0000 1.2191 8. B(C 8,C 5) 1.4065 0.000214 -0.0007 1.4058 9. B(C 8,C 1) 1.4058 -0.000314 0.0007 1.4065 10. B(H 9,O 0) 0.9750 -0.000019 0.0002 0.9752 11. B(H 10,C 2) 1.1023 -0.000027 0.0002 1.1025 12. B(H 11,C 3) 1.1007 -0.000025 0.0000 1.1007 13. B(H 12,C 4) 1.0998 0.000009 -0.0001 1.0996 14. B(H 13,C 6) 1.1331 -0.000039 -0.0000 1.1330 15. B(H 14,C 8) 1.1013 -0.000018 -0.0000 1.1012 16. A(C 1,O 0,H 9) 108.68 -0.000342 0.06 108.74 17. A(O 0,C 1,C 8) 118.17 0.000095 -0.20 117.97 18. A(C 2,C 1,C 8) 119.35 0.000237 -0.07 119.28 19. A(O 0,C 1,C 2) 122.45 -0.000336 0.27 122.72 20. A(C 1,C 2,C 3) 120.39 -0.000058 0.01 120.41 21. A(C 3,C 2,H 10) 120.37 0.000253 -0.15 120.22 22. A(C 1,C 2,H 10) 119.24 -0.000196 0.14 119.38 23. A(C 2,C 3,H 11) 119.37 0.000214 -0.08 119.29 24. A(C 2,C 3,C 4) 120.39 -0.000195 0.07 120.47 25. A(C 4,C 3,H 11) 120.23 -0.000020 0.01 120.24 26. A(C 5,C 4,H 12) 118.40 -0.000207 0.07 118.47 27. A(C 3,C 4,C 5) 119.31 0.000246 -0.10 119.21 28. A(C 3,C 4,H 12) 122.29 -0.000039 0.03 122.33 29. A(C 4,C 5,C 6) 120.01 0.000008 -0.01 120.00 30. A(C 4,C 5,C 8) 120.57 -0.000101 0.06 120.64 31. A(C 6,C 5,C 8) 119.41 0.000093 -0.06 119.36 32. A(C 5,C 6,O 7) 124.73 -0.000058 0.02 124.75 33. A(O 7,C 6,H 13) 121.18 -0.000010 0.01 121.20 34. A(C 5,C 6,H 13) 114.08 0.000066 -0.02 114.06 35. A(C 5,C 8,H 14) 120.87 0.000046 -0.00 120.87 36. A(C 1,C 8,C 5) 119.98 -0.000131 0.02 120.00 37. A(C 1,C 8,H 14) 119.15 0.000085 -0.02 119.14 38. D(C 2,C 1,O 0,H 9) 30.77 0.003650 -6.18 24.59 39. D(C 8,C 1,O 0,H 9) -151.31 0.003536 -5.93 -157.24 40. D(C 3,C 2,C 1,C 8) 0.75 0.000086 -0.12 0.63 41. D(H 10,C 2,C 1,O 0) -0.89 0.000009 0.06 -0.83 42. D(C 3,C 2,C 1,O 0) 178.65 -0.000032 0.13 178.78 43. D(H 10,C 2,C 1,C 8) -178.79 0.000127 -0.19 -178.98 44. D(C 4,C 3,C 2,C 1) -0.92 -0.000057 0.09 -0.83 45. D(H 11,C 3,C 2,H 10) -0.75 -0.000045 0.08 -0.68 46. D(H 11,C 3,C 2,C 1) 179.71 -0.000001 0.00 179.72 47. D(C 4,C 3,C 2,H 10) 178.62 -0.000101 0.16 178.78 48. D(H 12,C 4,C 3,C 2) -179.63 0.000030 -0.04 -179.67 49. D(H 12,C 4,C 3,H 11) -0.27 -0.000024 0.04 -0.22 50. D(C 5,C 4,C 3,H 11) 179.66 -0.000061 0.09 179.75 51. D(C 5,C 4,C 3,C 2) 0.29 -0.000006 0.01 0.30 52. D(C 6,C 5,C 4,C 3) 179.92 0.000037 -0.05 179.88 53. D(C 8,C 5,C 4,H 12) -179.58 0.000008 -0.01 -179.60 54. D(C 8,C 5,C 4,C 3) 0.49 0.000043 -0.06 0.43 55. D(C 6,C 5,C 4,H 12) -0.15 0.000003 0.00 -0.15 56. D(H 13,C 6,C 5,C 8) -0.45 0.000144 -0.01 -0.47 57. D(H 13,C 6,C 5,C 4) -179.89 0.000151 -0.03 -179.93 58. D(O 7,C 6,C 5,C 8) 179.33 -0.000192 0.10 179.43 59. D(O 7,C 6,C 5,C 4) -0.11 -0.000186 0.08 -0.03 60. D(H 14,C 8,C 5,C 6) 0.02 0.000008 -0.03 -0.01 61. D(H 14,C 8,C 5,C 4) 179.46 0.000002 -0.01 179.45 62. D(C 1,C 8,C 5,C 6) 179.91 -0.000009 0.01 179.92 63. D(C 1,C 8,C 5,C 4) -0.65 -0.000015 0.03 -0.62 64. D(H 14,C 8,C 1,C 2) 179.92 -0.000065 0.10 180.02 65. D(H 14,C 8,C 1,O 0) 1.93 0.000057 -0.16 1.78 66. D(C 5,C 8,C 1,C 2) 0.03 -0.000048 0.06 0.09 67. D(C 5,C 8,C 1,O 0) -177.96 0.000075 -0.20 -178.16 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.598 %) Internal coordinates : 0.000 s ( 0.742 %) B/P matrices and projection : 0.001 s (16.986 %) Hessian update/contruction : 0.000 s ( 5.999 %) Making the step : 0.001 s (29.478 %) Converting the step to Cartesian: 0.000 s ( 1.855 %) Storing new data : 0.000 s ( 0.866 %) Checking convergence : 0.000 s ( 1.134 %) Final printing : 0.002 s (42.301 %) Total time : 0.005 s Time for energy+gradient : 4.036 s Time for complete geometry iter : 4.602 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.207421 -1.663660 0.487314 C -1.277835 -0.707690 0.205023 C -1.624613 0.618824 -0.126270 C -0.624734 1.572214 -0.383895 C 0.726225 1.223297 -0.298444 C 1.075238 -0.100549 0.043687 C 2.506365 -0.491517 0.136905 O 3.446152 0.258582 -0.064181 C 0.080468 -1.063350 0.287930 H -3.048248 -1.419623 0.057884 H -2.688583 0.903567 -0.175230 H -0.916103 2.600933 -0.645405 H 1.533247 1.945658 -0.488445 H 2.671296 -1.576979 0.416771 H 0.348547 -2.099709 0.546356 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.171421 -3.143861 0.920890 1 C 6.0000 0 12.011 -2.414759 -1.337341 0.387438 2 C 6.0000 0 12.011 -3.070073 1.169408 -0.238616 3 C 6.0000 0 12.011 -1.180576 2.971054 -0.725457 4 C 6.0000 0 12.011 1.372366 2.311696 -0.563977 5 C 6.0000 0 12.011 2.031906 -0.190009 0.082557 6 C 6.0000 0 12.011 4.736344 -0.928833 0.258712 7 O 8.0000 0 15.999 6.512284 0.488650 -0.121284 8 C 6.0000 0 12.011 0.152063 -2.009440 0.544109 9 H 1.0000 0 1.008 -5.760354 -2.682699 0.109385 10 H 1.0000 0 1.008 -5.080686 1.707495 -0.331137 11 H 1.0000 0 1.008 -1.731185 4.915051 -1.219638 12 H 1.0000 0 1.008 2.897417 3.676760 -0.923028 13 H 1.0000 0 1.008 5.048018 -2.980058 0.787584 14 H 1.0000 0 1.008 0.658659 -3.967874 1.032463 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.362972557575 0.00000000 0.00000000 C 2 1 0 1.410549911820 122.72248640 0.00000000 C 3 2 1 1.405375362637 120.40543330 178.78398272 C 4 3 2 1.397903362336 120.46708834 359.17065684 C 5 4 3 1.411180639082 119.20839944 0.29949995 C 6 5 4 1.486495963266 120.00315247 179.87753588 O 7 6 5 1.219132557616 124.74908155 359.97058824 C 6 5 4 1.405776727034 120.63812583 0.42471919 H 1 2 3 0.975168975215 108.74414419 24.58519209 H 3 2 1 1.102501183780 119.37784343 359.17076394 H 4 3 2 1.100702878473 119.29071223 179.71425707 H 5 4 3 1.099632208551 122.32552156 180.32477820 H 7 6 5 1.133028924960 114.05451433 180.07348099 H 9 6 5 1.101222264913 120.86765460 179.44885285 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.575644861866 0.00000000 0.00000000 C 2 1 0 2.665553031566 122.72248640 0.00000000 C 3 2 1 2.655774550745 120.40543330 178.78398272 C 4 3 2 2.641654516503 120.46708834 359.17065684 C 5 4 3 2.666744933357 119.20839944 0.29949995 C 6 5 4 2.809070269752 120.00315247 179.87753588 O 7 6 5 2.303826654841 124.74908155 359.97058824 C 6 5 4 2.656533019534 120.63812583 0.42471919 H 1 2 3 1.842802297453 108.74414419 24.58519209 H 3 2 1 2.083425299669 119.37784343 359.17076394 H 4 3 2 2.080026995133 119.29071223 179.71425707 H 5 4 3 2.078003722201 122.32552156 180.32477820 H 7 6 5 2.141114369985 114.05451433 180.07348099 H 9 6 5 2.081008493262 120.86765460 179.44885285 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2434 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6552 la=0 lb=0: 720 shell pairs la=1 lb=0: 873 shell pairs la=1 lb=1: 283 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.788666443969 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.810e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 73645 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4910 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9934818844757274 0.00e+00 7.14e-04 1.03e-02 2.09e-02 0.700 0.1 2 -419.9938823465849964 -4.00e-04 6.34e-04 9.24e-03 1.51e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9941808865355597 -2.99e-04 4.73e-04 6.72e-03 1.07e-02 0.700 0.1 4 -419.9943890417573584 -2.08e-04 1.14e-03 1.60e-02 7.54e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9948712689969170 -4.82e-04 4.25e-05 3.75e-04 1.86e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9948715153120702 -2.46e-07 3.83e-05 3.19e-04 4.66e-05 0.1 7 -419.9948714881452361 2.72e-08 2.34e-05 1.55e-04 6.18e-05 0.1 8 -419.9948715961871812 -1.08e-07 1.79e-05 1.47e-04 3.21e-05 0.1 9 -419.9948715773670074 1.88e-08 1.10e-05 1.04e-04 4.22e-05 0.1 10 -419.9948716093254006 -3.20e-08 7.91e-06 7.05e-05 8.32e-06 0.1 11 -419.9948716100857382 -7.60e-10 3.08e-06 3.05e-05 8.70e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99487161418608 Eh -11428.64148 eV Components: Nuclear Repulsion : 396.78866644396919 Eh 10797.16853 eV Electronic Energy : -816.78353805815527 Eh -22225.81001 eV One Electron Energy: -1356.83059758782565 Eh -36921.23760 eV Two Electron Energy: 540.04705952967038 Eh 14695.42759 eV Virial components: Potential Energy : -836.03305270713952 Eh -22749.61593 eV Kinetic Energy : 416.03818109295344 Eh 11320.97445 eV Virial Ratio : 2.00951040241268 DFT components: N(Alpha) : 31.999986615260 electrons N(Beta) : 31.999986615260 electrons N(Total) : 63.999973230520 electrons E(X) : -54.607692819752 Eh E(C) : -2.144593559192 Eh E(XC) : -56.752286378945 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.6034e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0469e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.0785e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8574e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.7041e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4423e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015276606 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.010148220255 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000291330 -0.000252305 0.000059348 2 C : -0.000257931 -0.000147312 0.000039111 3 C : -0.000275360 0.000123156 -0.000028173 4 C : -0.000136903 0.000357278 -0.000090780 5 C : 0.000075981 0.000267649 -0.000069258 6 C : 0.000226093 -0.000016668 0.000003806 7 C : 0.000371017 -0.000117118 0.000028692 8 O : 0.000346066 0.000005900 -0.000003326 9 C : -0.000035321 -0.000246964 0.000065062 10 H : -0.000053019 -0.000053919 0.000013265 11 H : -0.000105824 0.000044307 -0.000008212 12 H : -0.000033526 0.000110127 -0.000028186 13 H : 0.000063254 0.000094268 -0.000024596 14 H : 0.000107014 -0.000039514 0.000009894 15 H : -0.000000212 -0.000128885 0.000033354 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 ... 0.0010187316 RMS gradient ... 0.0001518635 MAX gradient ... 0.0003710170 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.001092267 0.001944520 0.004005007 2 C : 0.000359188 -0.000409786 -0.001433780 3 C : 0.000198928 0.000697448 0.001282330 4 C : -0.000260994 -0.000140269 -0.000086487 5 C : -0.000026013 -0.000161372 0.000064318 6 C : 0.000020893 0.000202607 0.000061181 7 C : -0.000061837 -0.000008773 0.000286929 8 O : 0.000033131 0.000010560 -0.000132387 9 C : -0.000203120 -0.000435506 -0.001149082 10 H : 0.000949046 -0.001676429 -0.002934309 11 H : 0.000011040 -0.000031997 0.000163814 12 H : 0.000089777 -0.000006306 0.000007031 13 H : 0.000021911 -0.000055233 0.000001317 14 H : -0.000019335 0.000050254 -0.000087158 15 H : -0.000020348 0.000020280 -0.000048724 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000530919 0.0000496670 0.0000295565 Norm of the Cartesian gradient ... 0.0063039347 RMS gradient ... 0.0009397351 MAX gradient ... 0.0040050067 ------- TIMINGS ------- Total SCF gradient time .... 0.440 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.014 sec ( 3.2%) RI-J Coulomb gradient .... 0.127 sec ( 28.8%) XC gradient .... 0.261 sec ( 59.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.010148220 Eh Current gradient norm .... 0.006303935 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.225 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.867693380 Lowest eigenvalues of augmented Hessian: -0.002487961 0.007570989 0.016203377 0.025125786 0.027949219 Length of the computed step .... 0.572897983 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.004086 iter: 5 x= -0.002211 g= 305.835764 f(x)= 0.710109 iter: 10 x= -0.014196 g= 5.474925 f(x)= 0.001450 The output lambda is .... -0.014202 (13 iterations) The final length of the internal step .... 0.225000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0274881250 Transforming coordinates: Iter 0: RMS(Cart)= 0.0331541668 RMS(Int)= 0.0273876071 Iter 5: RMS(Cart)= 0.0000016390 RMS(Int)= 0.0000013717 done Storing new coordinates .... done The predicted energy change is .... -0.000848535 Previously predicted energy change .... -0.000726368 Actually observed energy change .... -0.000713193 Ratio of predicted to observed change .... 0.981862362 New trust radius .... 0.337500000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007131935 0.0000050000 NO RMS gradient 0.0005360041 0.0001000000 NO MAX gradient 0.0031437796 0.0003000000 NO RMS step 0.0274881250 0.0020000000 NO MAX step 0.1632210383 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0026 Max(Angles) 0.28 Max(Dihed) 9.35 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,O 0) 1.3630 0.000131 -0.0026 1.3604 2. B(C 2,C 1) 1.4105 0.000137 -0.0004 1.4102 3. B(C 3,C 2) 1.4054 -0.000220 0.0003 1.4056 4. B(C 4,C 3) 1.3979 0.000007 -0.0003 1.3976 5. B(C 5,C 4) 1.4112 -0.000197 0.0004 1.4116 6. B(C 6,C 5) 1.4865 -0.000056 0.0002 1.4867 7. B(O 7,C 6) 1.2191 0.000053 -0.0001 1.2191 8. B(C 8,C 5) 1.4058 -0.000018 -0.0007 1.4050 9. B(C 8,C 1) 1.4065 -0.000217 0.0010 1.4075 10. B(H 9,O 0) 0.9752 0.000056 0.0001 0.9753 11. B(H 10,C 2) 1.1025 -0.000026 0.0003 1.1028 12. B(H 11,C 3) 1.1007 -0.000031 0.0000 1.1007 13. B(H 12,C 4) 1.0996 -0.000020 -0.0001 1.0995 14. B(H 13,C 6) 1.1330 -0.000072 0.0001 1.1331 15. B(H 14,C 8) 1.1012 -0.000036 0.0000 1.1013 16. A(C 1,O 0,H 9) 108.74 -0.000190 0.05 108.79 17. A(O 0,C 1,C 8) 117.97 -0.000196 -0.20 117.78 18. A(C 2,C 1,C 8) 119.28 0.000068 -0.07 119.21 19. A(O 0,C 1,C 2) 122.72 0.000124 0.28 123.00 20. A(C 1,C 2,C 3) 120.41 -0.000039 0.02 120.42 21. A(C 3,C 2,H 10) 120.22 0.000088 -0.19 120.03 22. A(C 1,C 2,H 10) 119.38 -0.000049 0.17 119.55 23. A(C 2,C 3,H 11) 119.29 0.000116 -0.10 119.19 24. A(C 2,C 3,C 4) 120.47 -0.000054 0.08 120.54 25. A(C 4,C 3,H 11) 120.24 -0.000062 0.03 120.27 26. A(C 5,C 4,H 12) 118.47 -0.000098 0.07 118.54 27. A(C 3,C 4,C 5) 119.21 0.000081 -0.11 119.10 28. A(C 3,C 4,H 12) 122.33 0.000017 0.04 122.36 29. A(C 4,C 5,C 6) 120.00 -0.000028 0.00 120.00 30. A(C 4,C 5,C 8) 120.64 0.000002 0.07 120.71 31. A(C 6,C 5,C 8) 119.36 0.000026 -0.07 119.28 32. A(C 5,C 6,O 7) 124.75 -0.000011 0.01 124.76 33. A(O 7,C 6,H 13) 121.20 0.000015 0.01 121.21 34. A(C 5,C 6,H 13) 114.05 -0.000004 -0.02 114.03 35. A(C 5,C 8,H 14) 120.87 0.000042 -0.01 120.86 36. A(C 1,C 8,C 5) 120.00 -0.000059 0.02 120.01 37. A(C 1,C 8,H 14) 119.14 0.000017 -0.01 119.12 38. D(C 2,C 1,O 0,H 9) 24.59 0.003144 -9.35 15.23 39. D(C 8,C 1,O 0,H 9) -157.24 0.002982 -8.79 -166.03 40. D(C 3,C 2,C 1,C 8) 0.63 0.000090 -0.25 0.38 41. D(H 10,C 2,C 1,O 0) -0.83 -0.000037 0.20 -0.63 42. D(C 3,C 2,C 1,O 0) 178.78 -0.000079 0.32 179.10 43. D(H 10,C 2,C 1,C 8) -178.99 0.000131 -0.37 -179.35 44. D(C 4,C 3,C 2,C 1) -0.83 -0.000080 0.23 -0.60 45. D(H 11,C 3,C 2,H 10) -0.68 -0.000057 0.17 -0.51 46. D(H 11,C 3,C 2,C 1) 179.71 -0.000014 0.05 179.76 47. D(C 4,C 3,C 2,H 10) 178.78 -0.000122 0.35 179.13 48. D(H 12,C 4,C 3,C 2) -179.68 0.000035 -0.10 -179.77 49. D(H 12,C 4,C 3,H 11) -0.22 -0.000030 0.09 -0.13 50. D(C 5,C 4,C 3,H 11) 179.75 -0.000055 0.15 179.91 51. D(C 5,C 4,C 3,C 2) 0.30 0.000010 -0.03 0.27 52. D(C 6,C 5,C 4,C 3) 179.88 0.000022 -0.04 179.83 53. D(C 8,C 5,C 4,H 12) -179.60 0.000026 -0.09 -179.68 54. D(C 8,C 5,C 4,C 3) 0.42 0.000051 -0.15 0.28 55. D(C 6,C 5,C 4,H 12) -0.15 -0.000002 0.02 -0.13 56. D(H 13,C 6,C 5,C 8) -0.47 0.000057 0.09 -0.37 57. D(H 13,C 6,C 5,C 4) -179.93 0.000085 -0.01 -179.94 58. D(O 7,C 6,C 5,C 8) 179.43 -0.000131 0.17 179.60 59. D(O 7,C 6,C 5,C 4) -0.03 -0.000103 0.06 0.03 60. D(H 14,C 8,C 5,C 6) -0.01 0.000006 -0.04 -0.05 61. D(H 14,C 8,C 5,C 4) 179.45 -0.000023 0.06 179.51 62. D(C 1,C 8,C 5,C 6) 179.92 -0.000011 0.03 179.95 63. D(C 1,C 8,C 5,C 4) -0.62 -0.000040 0.13 -0.49 64. D(H 14,C 8,C 1,C 2) -179.98 -0.000046 0.13 -179.84 65. D(H 14,C 8,C 1,O 0) 1.78 0.000109 -0.42 1.36 66. D(C 5,C 8,C 1,C 2) 0.09 -0.000030 0.07 0.16 67. D(C 5,C 8,C 1,O 0) -178.15 0.000125 -0.49 -178.64 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.228 %) Internal coordinates : 0.000 s ( 0.243 %) B/P matrices and projection : 0.000 s ( 5.370 %) Hessian update/contruction : 0.000 s ( 2.382 %) Making the step : 0.001 s ( 8.965 %) Converting the step to Cartesian: 0.000 s ( 0.607 %) Storing new data : 0.000 s ( 0.364 %) Checking convergence : 0.000 s ( 0.410 %) Final printing : 0.005 s (81.432 %) Total time : 0.007 s Time for energy+gradient : 4.077 s Time for complete geometry iter : 4.664 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.198423 -1.680453 0.452344 C -1.275939 -0.716124 0.188274 C -1.624023 0.610179 -0.140880 C -0.625108 1.568380 -0.385487 C 0.726466 1.224632 -0.294084 C 1.076457 -0.100914 0.042082 C 2.508017 -0.489470 0.141251 O 3.447437 0.263875 -0.048681 C 0.084109 -1.067468 0.276980 H -3.070904 -1.373805 0.142591 H -2.687906 0.894241 -0.201408 H -0.919711 2.596790 -0.644733 H 1.531965 1.950730 -0.475508 H 2.673205 -1.576352 0.415675 H 0.354358 -2.104243 0.531583 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.154418 -3.175595 0.854807 1 C 6.0000 0 12.011 -2.411175 -1.353278 0.355787 2 C 6.0000 0 12.011 -3.068958 1.153072 -0.266224 3 C 6.0000 0 12.011 -1.181283 2.963809 -0.728465 4 C 6.0000 0 12.011 1.372822 2.314219 -0.555738 5 C 6.0000 0 12.011 2.034210 -0.190700 0.079523 6 C 6.0000 0 12.011 4.739464 -0.924965 0.266926 7 O 8.0000 0 15.999 6.514711 0.498651 -0.091994 8 C 6.0000 0 12.011 0.158943 -2.017222 0.523417 9 H 1.0000 0 1.008 -5.803167 -2.596115 0.269458 10 H 1.0000 0 1.008 -5.079406 1.689871 -0.380606 11 H 1.0000 0 1.008 -1.738002 4.907222 -1.218369 12 H 1.0000 0 1.008 2.894995 3.686345 -0.898579 13 H 1.0000 0 1.008 5.051625 -2.978873 0.785513 14 H 1.0000 0 1.008 0.669640 -3.976443 1.004545 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.360382316345 0.00000000 0.00000000 C 2 1 0 1.410171876708 122.99964168 0.00000000 C 3 2 1 1.405635719749 120.42072474 179.10594487 C 4 3 2 1.397594296406 120.54423144 359.40144658 C 5 4 3 1.411585631547 119.09884833 0.26610783 C 6 5 4 1.486664681187 120.00448255 179.83491790 O 7 6 5 1.219062431334 124.75988090 0.03223343 C 6 5 4 1.405047678913 120.70941427 0.27785050 H 1 2 3 0.975296072038 108.78948721 15.23231888 H 3 2 1 1.102815837374 119.55073351 359.37151862 H 4 3 2 1.100739174436 119.18803883 179.75960504 H 5 4 3 1.099527839077 122.36082205 180.22876404 H 7 6 5 1.133096369715 114.03143351 180.06210299 H 9 6 5 1.101254028772 120.86174628 179.51205860 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.570750015322 0.00000000 0.00000000 C 2 1 0 2.664838648735 122.99964168 0.00000000 C 3 2 1 2.656266554384 120.42072474 179.10594487 C 4 3 2 2.641070466537 120.54423144 359.40144658 C 5 4 3 2.667510258202 119.09884833 0.26610783 C 6 5 4 2.809389100417 120.00448255 179.83491790 O 7 6 5 2.303694135373 124.75988090 0.03223343 C 6 5 4 2.655155318246 120.70941427 0.27785050 H 1 2 3 1.843042475641 108.78948721 15.23231888 H 3 2 1 2.084019908787 119.55073351 359.37151862 H 4 3 2 2.080095584563 119.18803883 179.75960504 H 5 4 3 2.077806492478 122.36082205 180.22876404 H 7 6 5 2.141241822101 114.03143351 180.06210299 H 9 6 5 2.081068518256 120.86174628 179.51205860 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2433 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6553 la=0 lb=0: 719 shell pairs la=1 lb=0: 873 shell pairs la=1 lb=1: 283 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.864665123164 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.809e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 73631 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4909 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9926160956302397 0.00e+00 1.06e-03 1.67e-02 3.38e-02 0.700 0.1 2 -419.9935022911694773 -8.86e-04 9.32e-04 1.48e-02 2.45e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9941617706670627 -6.59e-04 6.92e-04 1.08e-02 1.72e-02 0.700 0.1 4 -419.9946213677835090 -4.60e-04 1.67e-03 2.56e-02 1.21e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9956866299514218 -1.07e-03 6.17e-05 5.77e-04 3.05e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9956871303530193 -5.00e-07 6.10e-05 4.90e-04 7.36e-05 0.1 7 -419.9956869164429349 2.14e-07 3.64e-05 2.96e-04 1.28e-04 0.1 8 -419.9956873401785629 -4.24e-07 2.41e-05 2.16e-04 3.83e-05 0.1 9 -419.9956872748880983 6.53e-08 1.59e-05 1.67e-04 7.47e-05 0.1 10 -419.9956873598118250 -8.49e-08 7.53e-06 5.00e-05 8.80e-06 0.1 11 -419.9956873540855327 5.73e-09 4.20e-06 3.91e-05 1.57e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99568736175848 Eh -11428.66368 eV Components: Nuclear Repulsion : 396.86466512316423 Eh 10799.23656 eV Electronic Energy : -816.86035248492271 Eh -22227.90024 eV One Electron Energy: -1356.97065176003457 Eh -36925.04867 eV Two Electron Energy: 540.11029927511186 Eh 14697.14843 eV Virial components: Potential Energy : -836.03464931109022 Eh -22749.65938 eV Kinetic Energy : 416.03896194933174 Eh 11320.99570 eV Virial Ratio : 2.00951046842798 DFT components: N(Alpha) : 31.999981744621 electrons N(Beta) : 31.999981744621 electrons N(Total) : 63.999963489241 electrons E(X) : -54.607852841903 Eh E(C) : -2.144683741969 Eh E(XC) : -56.752536583872 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.7263e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9108e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.2042e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0517e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5722e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3130e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015278936 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.010966298227 ------------------------- -------------------- ************************************************************ * 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 O : -0.000291169 -0.000252831 0.000059235 2 C : -0.000257773 -0.000148464 0.000036898 3 C : -0.000275984 0.000121957 -0.000029889 4 C : -0.000137134 0.000357266 -0.000089992 5 C : 0.000075899 0.000268650 -0.000067394 6 C : 0.000226052 -0.000015858 0.000004784 7 C : 0.000371171 -0.000116415 0.000030147 8 O : 0.000346197 0.000006720 -0.000001157 9 C : -0.000034913 -0.000247662 0.000062870 10 H : -0.000052610 -0.000054130 0.000013056 11 H : -0.000105886 0.000044273 -0.000009614 12 H : -0.000033655 0.000110169 -0.000027866 13 H : 0.000063031 0.000094729 -0.000023698 14 H : 0.000107049 -0.000039332 0.000010236 15 H : -0.000000275 -0.000129072 0.000032384 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 ... 0.0010190832 RMS gradient ... 0.0001519160 MAX gradient ... 0.0003711706 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000042174 0.001143357 0.002955751 2 C : -0.000525305 -0.000215348 -0.001178208 3 C : 0.000260809 0.000294576 0.000912841 4 C : -0.000186410 -0.000285811 -0.000034323 5 C : 0.000154900 0.000088216 0.000021376 6 C : -0.000294757 0.000054089 0.000204809 7 C : 0.000044641 -0.000029072 0.000107564 8 O : 0.000000414 -0.000000037 -0.000065393 9 C : 0.000168802 -0.000261201 -0.000731857 10 H : 0.000375255 -0.000921344 -0.002114433 11 H : 0.000023175 0.000157691 0.000083405 12 H : 0.000031588 -0.000008823 -0.000017714 13 H : -0.000005625 -0.000035124 -0.000009796 14 H : -0.000050326 0.000042954 -0.000028987 15 H : -0.000039333 -0.000024122 -0.000105036 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000599656 0.0000396729 0.0000508098 Norm of the Cartesian gradient ... 0.0043807201 RMS gradient ... 0.0006530392 MAX gradient ... 0.0029557510 ------- TIMINGS ------- Total SCF gradient time .... 0.422 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.021 sec ( 4.9%) RI-J Coulomb gradient .... 0.119 sec ( 28.1%) XC gradient .... 0.249 sec ( 58.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.010966298 Eh Current gradient norm .... 0.004380720 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.338 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.934739090 Lowest eigenvalues of augmented Hessian: -0.001097530 0.007574889 0.016203737 0.025130071 0.027951790 Length of the computed step .... 0.380143319 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.005480 iter: 5 x= 0.000206 g= 166.105627 f(x)= 0.271471 iter: 10 x= -0.002055 g= 26.689510 f(x)= 0.000000 The output lambda is .... -0.002055 (11 iterations) The final length of the internal step .... 0.337500000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0412321875 Transforming coordinates: Iter 0: RMS(Cart)= 0.0485344764 RMS(Int)= 0.7683157958 Iter 5: RMS(Cart)= 0.0000180481 RMS(Int)= 0.0000146154 done Storing new coordinates .... done The predicted energy change is .... -0.000604382 Previously predicted energy change .... -0.000848535 Actually observed energy change .... -0.000818078 Ratio of predicted to observed change .... 0.964106584 New trust radius .... 0.506250000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008180780 0.0000050000 NO RMS gradient 0.0003717122 0.0001000000 NO MAX gradient 0.0021213316 0.0003000000 NO RMS step 0.0412321875 0.0020000000 NO MAX step 0.2463291090 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0021 Max(Angles) 0.20 Max(Dihed) 14.11 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,O 0) 1.3604 -0.000278 -0.0021 1.3583 2. B(C 2,C 1) 1.4102 0.000023 -0.0006 1.4096 3. B(C 3,C 2) 1.4056 -0.000184 0.0003 1.4059 4. B(C 4,C 3) 1.3976 -0.000006 -0.0004 1.3972 5. B(C 5,C 4) 1.4116 -0.000116 0.0004 1.4120 6. B(C 6,C 5) 1.4867 -0.000008 0.0001 1.4868 7. B(O 7,C 6) 1.2191 0.000010 -0.0000 1.2190 8. B(C 8,C 5) 1.4050 -0.000182 -0.0008 1.4043 9. B(C 8,C 1) 1.4075 -0.000011 0.0007 1.4082 10. B(H 9,O 0) 0.9753 0.000048 0.0002 0.9755 11. B(H 10,C 2) 1.1028 0.000014 0.0003 1.1031 12. B(H 11,C 3) 1.1007 -0.000012 -0.0000 1.1007 13. B(H 12,C 4) 1.0995 -0.000026 -0.0001 1.0994 14. B(H 13,C 6) 1.1331 -0.000055 -0.0001 1.1330 15. B(H 14,C 8) 1.1013 -0.000011 -0.0000 1.1012 16. A(C 1,O 0,H 9) 108.79 -0.000054 -0.12 108.67 17. A(O 0,C 1,C 8) 117.78 -0.000492 -0.14 117.64 18. A(C 2,C 1,C 8) 119.21 -0.000051 -0.04 119.17 19. A(O 0,C 1,C 2) 123.00 0.000540 0.20 123.20 20. A(C 1,C 2,C 3) 120.42 -0.000032 0.02 120.44 21. A(C 3,C 2,H 10) 120.03 -0.000125 -0.18 119.84 22. A(C 1,C 2,H 10) 119.55 0.000157 0.16 119.72 23. A(C 2,C 3,H 11) 119.19 -0.000017 -0.08 119.11 24. A(C 2,C 3,C 4) 120.54 0.000098 0.04 120.59 25. A(C 4,C 3,H 11) 120.27 -0.000081 0.04 120.31 26. A(C 5,C 4,H 12) 118.54 0.000035 0.03 118.57 27. A(C 3,C 4,C 5) 119.10 -0.000112 -0.08 119.02 28. A(C 3,C 4,H 12) 122.36 0.000077 0.05 122.41 29. A(C 4,C 5,C 6) 120.00 -0.000018 0.01 120.01 30. A(C 4,C 5,C 8) 120.71 0.000088 0.07 120.77 31. A(C 6,C 5,C 8) 119.28 -0.000071 -0.07 119.21 32. A(C 5,C 6,O 7) 124.76 0.000014 -0.00 124.76 33. A(O 7,C 6,H 13) 121.21 0.000039 0.03 121.24 34. A(C 5,C 6,H 13) 114.03 -0.000053 -0.03 114.00 35. A(C 5,C 8,H 14) 120.86 0.000037 -0.01 120.86 36. A(C 1,C 8,C 5) 120.01 0.000008 -0.01 120.01 37. A(C 1,C 8,H 14) 119.12 -0.000044 0.01 119.14 38. D(C 2,C 1,O 0,H 9) 15.23 0.002121 -14.11 1.12 39. D(C 8,C 1,O 0,H 9) -166.03 0.001958 -13.03 -179.06 40. D(C 3,C 2,C 1,C 8) 0.38 0.000068 -0.38 0.00 41. D(H 10,C 2,C 1,O 0) -0.63 -0.000067 0.51 -0.12 42. D(C 3,C 2,C 1,O 0) 179.11 -0.000103 0.71 179.82 43. D(H 10,C 2,C 1,C 8) -179.35 0.000104 -0.58 -179.93 44. D(C 4,C 3,C 2,C 1) -0.60 -0.000083 0.45 -0.15 45. D(H 11,C 3,C 2,H 10) -0.51 -0.000061 0.34 -0.17 46. D(H 11,C 3,C 2,C 1) 179.76 -0.000026 0.13 179.89 47. D(C 4,C 3,C 2,H 10) 179.13 -0.000118 0.65 179.79 48. D(H 12,C 4,C 3,C 2) -179.77 0.000030 -0.16 -179.93 49. D(H 12,C 4,C 3,H 11) -0.13 -0.000027 0.16 0.02 50. D(C 5,C 4,C 3,H 11) 179.90 -0.000029 0.18 180.09 51. D(C 5,C 4,C 3,C 2) 0.27 0.000028 -0.14 0.13 52. D(C 6,C 5,C 4,C 3) 179.83 -0.000006 0.03 179.87 53. D(C 8,C 5,C 4,H 12) -179.69 0.000039 -0.22 -179.91 54. D(C 8,C 5,C 4,C 3) 0.28 0.000041 -0.24 0.03 55. D(C 6,C 5,C 4,H 12) -0.13 -0.000008 0.05 -0.08 56. D(H 13,C 6,C 5,C 8) -0.37 -0.000005 0.33 -0.04 57. D(H 13,C 6,C 5,C 4) -179.94 0.000041 0.05 -179.89 58. D(O 7,C 6,C 5,C 8) 179.60 -0.000082 0.25 179.84 59. D(O 7,C 6,C 5,C 4) 0.03 -0.000036 -0.03 0.00 60. D(H 14,C 8,C 5,C 6) -0.05 -0.000005 -0.04 -0.09 61. D(H 14,C 8,C 5,C 4) 179.51 -0.000051 0.24 179.75 62. D(C 1,C 8,C 5,C 6) 179.95 -0.000009 0.04 179.99 63. D(C 1,C 8,C 5,C 4) -0.49 -0.000055 0.32 -0.18 64. D(H 14,C 8,C 1,C 2) -179.84 -0.000003 0.07 -179.77 65. D(H 14,C 8,C 1,O 0) 1.36 0.000146 -0.98 0.39 66. D(C 5,C 8,C 1,C 2) 0.16 0.000000 -0.01 0.15 67. D(C 5,C 8,C 1,O 0) -178.63 0.000149 -1.06 -179.69 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.932 %) Internal coordinates : 0.000 s ( 1.198 %) B/P matrices and projection : 0.001 s (26.964 %) Hessian update/contruction : 0.000 s ( 7.301 %) Making the step : 0.001 s (13.693 %) Converting the step to Cartesian: 0.000 s ( 1.043 %) Storing new data : 0.000 s ( 0.510 %) Checking convergence : 0.000 s ( 0.621 %) Final printing : 0.002 s (47.670 %) Total time : 0.005 s Time for energy+gradient : 4.166 s Time for complete geometry iter : 4.741 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.191649 -1.700211 0.393529 C -1.274536 -0.725233 0.162539 C -1.623495 0.600944 -0.163553 C -0.625521 1.565558 -0.387682 C 0.726172 1.226445 -0.287938 C 1.076847 -0.101645 0.039034 C 2.508561 -0.487462 0.148132 O 3.447664 0.269984 -0.026234 C 0.086665 -1.072289 0.261251 H -3.083908 -1.323617 0.276463 H -2.687071 0.882939 -0.242177 H -0.922799 2.594208 -0.642727 H 1.530861 1.956499 -0.455842 H 2.673514 -1.576689 0.412846 H 0.358695 -2.109431 0.512360 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.141616 -3.212934 0.743662 1 C 6.0000 0 12.011 -2.408523 -1.370492 0.307154 2 C 6.0000 0 12.011 -3.067961 1.135620 -0.309070 3 C 6.0000 0 12.011 -1.182063 2.958476 -0.732613 4 C 6.0000 0 12.011 1.372267 2.317646 -0.544123 5 C 6.0000 0 12.011 2.034945 -0.192081 0.073763 6 C 6.0000 0 12.011 4.740494 -0.921169 0.279929 7 O 8.0000 0 15.999 6.515141 0.510195 -0.049575 8 C 6.0000 0 12.011 0.163773 -2.026333 0.493693 9 H 1.0000 0 1.008 -5.827742 -2.501274 0.522439 10 H 1.0000 0 1.008 -5.077828 1.668512 -0.457649 11 H 1.0000 0 1.008 -1.743837 4.902343 -1.214578 12 H 1.0000 0 1.008 2.892908 3.697246 -0.861417 13 H 1.0000 0 1.008 5.052209 -2.979510 0.780165 14 H 1.0000 0 1.008 0.677835 -3.986247 0.968219 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.358320762064 0.00000000 0.00000000 C 2 1 0 1.409558011333 123.19645820 0.00000000 C 3 2 1 1.405939743077 120.44187712 179.82869198 C 4 3 2 1.397147157788 120.58556356 359.85232071 C 5 4 3 1.411986558717 119.01925682 0.12780151 C 6 5 4 1.486796620695 120.01476597 179.86957845 O 7 6 5 1.219032848721 124.75678099 0.00000000 C 6 5 4 1.404275990098 120.77452643 0.03218475 H 1 2 3 0.975528264938 108.66588639 1.11759646 H 3 2 1 1.103130605846 119.71511128 359.88888220 H 4 3 2 1.100701435836 119.10523496 179.89384130 H 5 4 3 1.099405933281 122.41445625 180.06693505 H 7 6 5 1.133004119690 114.00447263 180.11558275 H 9 6 5 1.101234976651 120.85587571 179.75218879 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.566854242320 0.00000000 0.00000000 C 2 1 0 2.663678611293 123.19645820 0.00000000 C 3 2 1 2.656841075212 120.44187712 179.82869198 C 4 3 2 2.640225497005 120.58556356 359.85232071 C 5 4 3 2.668267900754 119.01925682 0.12780151 C 6 5 4 2.809638429953 120.01476597 179.86957845 O 7 6 5 2.303638232337 124.75678099 0.00000000 C 6 5 4 2.653697037726 120.77452643 0.03218475 H 1 2 3 1.843481256632 108.66588639 1.11759646 H 3 2 1 2.084614734996 119.71511128 359.88888220 H 4 3 2 2.080024268943 119.10523496 179.89384130 H 5 4 3 2.077576123908 122.41445625 180.06693505 H 7 6 5 2.141067494819 114.00447263 180.11558275 H 9 6 5 2.081032514966 120.85587571 179.75218879 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2433 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6555 la=0 lb=0: 719 shell pairs la=1 lb=0: 873 shell pairs la=1 lb=1: 283 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.950702473904 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.807e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 73619 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4908 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9894147500793906 0.00e+00 1.58e-03 2.70e-02 5.44e-02 0.700 0.1 2 -419.9913796060097866 -1.96e-03 1.37e-03 2.39e-02 3.94e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9928382454630764 -1.46e-03 1.01e-03 1.74e-02 2.75e-02 0.700 0.1 4 -419.9938538387983726 -1.02e-03 2.44e-03 4.12e-02 1.94e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9962093610660077 -2.36e-03 9.21e-05 8.88e-04 4.63e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9962103963447362 -1.04e-06 1.02e-04 8.51e-04 1.33e-04 0.1 7 -419.9962094508084647 9.46e-07 6.07e-05 6.12e-04 2.89e-04 0.1 8 -419.9962109879076024 -1.54e-06 2.44e-05 1.64e-04 3.00e-05 0.1 9 -419.9962109185228201 6.94e-08 1.52e-05 1.06e-04 6.23e-05 0.1 10 -419.9962110081347646 -8.96e-08 8.57e-06 6.96e-05 1.09e-05 0.1 11 -419.9962110009810203 7.15e-09 5.59e-06 4.69e-05 2.25e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99621101187665 Eh -11428.67792 eV Components: Nuclear Repulsion : 396.95070247390390 Eh 10801.57776 eV Electronic Energy : -816.94691348578056 Eh -22230.25568 eV One Electron Energy: -1357.13325896275592 Eh -36929.47343 eV Two Electron Energy: 540.18634547697536 Eh 14699.21775 eV Virial components: Potential Energy : -836.03837325381551 Eh -22749.76071 eV Kinetic Energy : 416.04216224193891 Eh 11321.08279 eV Virial Ratio : 2.00950396168655 DFT components: N(Alpha) : 31.999978251598 electrons N(Beta) : 31.999978251598 electrons N(Total) : 63.999956503195 electrons E(X) : -54.608469630752 Eh E(C) : -2.144793482693 Eh E(XC) : -56.753263113445 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.1537e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.6925e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.5945e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.6312e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2450e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.7240e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015282069 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.011493080530 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000291124 -0.000253343 0.000058369 2 C : -0.000257675 -0.000149700 0.000033476 3 C : -0.000276417 0.000120729 -0.000032464 4 C : -0.000137302 0.000357516 -0.000088645 5 C : 0.000075809 0.000269808 -0.000064504 6 C : 0.000225987 -0.000015030 0.000006379 7 C : 0.000371281 -0.000115691 0.000032406 8 O : 0.000346329 0.000007676 0.000001986 9 C : -0.000034615 -0.000248523 0.000059816 10 H : -0.000052297 -0.000054448 0.000012720 11 H : -0.000105919 0.000044009 -0.000011760 12 H : -0.000033753 0.000110285 -0.000027317 13 H : 0.000062895 0.000095223 -0.000022332 14 H : 0.000107078 -0.000039180 0.000010715 15 H : -0.000000277 -0.000129330 0.000031156 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 ... 0.0010194325 RMS gradient ... 0.0001519680 MAX gradient ... 0.0003712806 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.001336150 -0.000003167 0.000374611 2 C : -0.001556944 0.000237320 -0.000339820 3 C : 0.000392172 -0.000451723 0.000190505 4 C : -0.000021915 -0.000314933 0.000012020 5 C : 0.000117871 0.000372789 -0.000050574 6 C : -0.000672406 -0.000159375 0.000160927 7 C : 0.000148861 -0.000162731 0.000245845 8 O : -0.000037758 0.000033061 -0.000101107 9 C : 0.000508244 -0.000091754 0.000029239 10 H : -0.000018037 0.000222084 -0.000218859 11 H : 0.000004213 0.000388712 -0.000040626 12 H : -0.000021251 -0.000055360 -0.000036824 13 H : -0.000027088 -0.000067680 0.000008394 14 H : -0.000120713 0.000078361 -0.000088961 15 H : -0.000031399 -0.000025606 -0.000144770 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000329010 0.0000436825 0.0000570289 Norm of the Cartesian gradient ... 0.0025249791 RMS gradient ... 0.0003764017 MAX gradient ... 0.0015569442 ------- TIMINGS ------- Total SCF gradient time .... 0.445 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.020 sec ( 4.5%) RI-J Coulomb gradient .... 0.123 sec ( 27.7%) XC gradient .... 0.267 sec ( 59.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.011493081 Eh Current gradient norm .... 0.002524979 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.506 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999667320 Lowest eigenvalues of augmented Hessian: -0.000015967 0.008007588 0.016204350 0.025136596 0.027953127 Length of the computed step .... 0.025801025 The final length of the internal step .... 0.025801025 Converting the step to Cartesian space: Initial RMS(Int)= 0.0031520969 Transforming coordinates: Iter 0: RMS(Cart)= 0.0033597301 RMS(Int)= 0.7674677026 done Storing new coordinates .... done The predicted energy change is .... -0.000007989 Previously predicted energy change .... -0.000604382 Actually observed energy change .... -0.000526782 Ratio of predicted to observed change .... 0.871604274 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005267823 0.0000050000 NO RMS gradient 0.0002404736 0.0001000000 NO MAX gradient 0.0010213461 0.0003000000 NO RMS step 0.0031520969 0.0020000000 NO MAX step 0.0178408615 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.13 Max(Dihed) 1.02 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,O 0) 1.3583 -0.001021 0.0011 1.3594 2. B(C 2,C 1) 1.4096 -0.000240 0.0001 1.4096 3. B(C 3,C 2) 1.4059 -0.000163 0.0001 1.4060 4. B(C 4,C 3) 1.3971 -0.000164 0.0001 1.3972 5. B(C 5,C 4) 1.4120 -0.000009 -0.0001 1.4119 6. B(C 6,C 5) 1.4868 0.000008 -0.0001 1.4867 7. B(O 7,C 6) 1.2190 0.000005 0.0000 1.2191 8. B(C 8,C 5) 1.4043 -0.000500 0.0003 1.4046 9. B(C 8,C 1) 1.4082 0.000064 -0.0002 1.4080 10. B(H 9,O 0) 0.9755 0.000130 -0.0001 0.9754 11. B(H 10,C 2) 1.1031 0.000098 -0.0002 1.1030 12. B(H 11,C 3) 1.1007 -0.000037 0.0000 1.1007 13. B(H 12,C 4) 1.0994 -0.000066 0.0001 1.0995 14. B(H 13,C 6) 1.1330 -0.000113 0.0000 1.1330 15. B(H 14,C 8) 1.1012 -0.000017 -0.0000 1.1012 16. A(C 1,O 0,H 9) 108.67 -0.000441 0.07 108.74 17. A(O 0,C 1,C 8) 117.63 -0.000847 0.12 117.75 18. A(C 2,C 1,C 8) 119.17 -0.000056 0.02 119.19 19. A(O 0,C 1,C 2) 123.20 0.000903 -0.13 123.06 20. A(C 1,C 2,C 3) 120.44 -0.000019 0.00 120.44 21. A(C 3,C 2,H 10) 119.84 -0.000382 0.07 119.91 22. A(C 1,C 2,H 10) 119.72 0.000401 -0.07 119.65 23. A(C 2,C 3,H 11) 119.11 -0.000109 0.02 119.13 24. A(C 2,C 3,C 4) 120.59 0.000152 -0.03 120.55 25. A(C 4,C 3,H 11) 120.31 -0.000043 0.01 120.32 26. A(C 5,C 4,H 12) 118.57 0.000094 -0.02 118.55 27. A(C 3,C 4,C 5) 119.02 -0.000255 0.05 119.07 28. A(C 3,C 4,H 12) 122.41 0.000161 -0.03 122.39 29. A(C 4,C 5,C 6) 120.01 0.000029 -0.00 120.01 30. A(C 4,C 5,C 8) 120.77 0.000204 -0.03 120.74 31. A(C 6,C 5,C 8) 119.21 -0.000233 0.03 119.25 32. A(C 5,C 6,O 7) 124.76 -0.000026 -0.01 124.75 33. A(O 7,C 6,H 13) 121.24 0.000127 -0.02 121.22 34. A(C 5,C 6,H 13) 114.00 -0.000101 0.03 114.03 35. A(C 5,C 8,H 14) 120.86 0.000045 -0.01 120.85 36. A(C 1,C 8,C 5) 120.01 -0.000026 0.00 120.01 37. A(C 1,C 8,H 14) 119.13 -0.000019 0.01 119.14 38. D(C 2,C 1,O 0,H 9) 1.12 0.000168 -1.02 0.10 39. D(C 8,C 1,O 0,H 9) -179.06 0.000107 -0.84 -179.90 40. D(C 3,C 2,C 1,C 8) 0.01 0.000018 -0.05 -0.05 41. D(H 10,C 2,C 1,O 0) -0.11 -0.000038 0.11 -0.00 42. D(C 3,C 2,C 1,O 0) 179.83 -0.000045 0.13 179.96 43. D(H 10,C 2,C 1,C 8) -179.93 0.000025 -0.07 -180.01 44. D(C 4,C 3,C 2,C 1) -0.15 -0.000060 0.14 -0.01 45. D(H 11,C 3,C 2,H 10) -0.17 -0.000041 0.10 -0.07 46. D(H 11,C 3,C 2,C 1) 179.89 -0.000034 0.08 179.97 47. D(C 4,C 3,C 2,H 10) 179.79 -0.000066 0.16 179.95 48. D(H 12,C 4,C 3,C 2) -179.93 0.000021 -0.04 -179.98 49. D(H 12,C 4,C 3,H 11) 0.02 -0.000006 0.02 0.04 50. D(C 5,C 4,C 3,H 11) -179.91 0.000017 -0.03 -179.94 51. D(C 5,C 4,C 3,C 2) 0.13 0.000043 -0.09 0.03 52. D(C 6,C 5,C 4,C 3) 179.87 -0.000031 0.08 179.95 53. D(C 8,C 5,C 4,H 12) -179.91 0.000036 -0.09 -180.00 54. D(C 8,C 5,C 4,C 3) 0.03 0.000014 -0.04 -0.01 55. D(C 6,C 5,C 4,H 12) -0.07 -0.000009 0.03 -0.04 56. D(H 13,C 6,C 5,C 8) -0.04 0.000044 0.08 0.04 57. D(H 13,C 6,C 5,C 4) -179.88 0.000088 -0.04 -179.92 58. D(O 7,C 6,C 5,C 8) 179.84 -0.000106 0.11 179.95 59. D(O 7,C 6,C 5,C 4) 0.00 -0.000062 -0.01 -0.01 60. D(H 14,C 8,C 5,C 6) -0.09 -0.000028 0.04 -0.05 61. D(H 14,C 8,C 5,C 4) 179.75 -0.000072 0.16 179.91 62. D(C 1,C 8,C 5,C 6) 179.99 -0.000011 0.01 179.99 63. D(C 1,C 8,C 5,C 4) -0.17 -0.000055 0.13 -0.05 64. D(H 14,C 8,C 1,C 2) -179.77 0.000055 -0.11 -179.89 65. D(H 14,C 8,C 1,O 0) 0.39 0.000111 -0.29 0.11 66. D(C 5,C 8,C 1,C 2) 0.15 0.000039 -0.08 0.07 67. D(C 5,C 8,C 1,O 0) -179.68 0.000095 -0.25 -179.93 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.304 %) Internal coordinates : 0.000 s ( 0.344 %) B/P matrices and projection : 0.000 s ( 7.374 %) Hessian update/contruction : 0.000 s ( 3.444 %) Making the step : 0.000 s ( 7.455 %) Converting the step to Cartesian: 0.000 s ( 0.648 %) Storing new data : 0.000 s ( 0.446 %) Checking convergence : 0.000 s ( 0.567 %) Final printing : 0.004 s (79.417 %) Total time : 0.005 s Time for energy+gradient : 4.157 s Time for complete geometry iter : 4.714 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.194064 -1.700713 0.387910 C -1.274065 -0.725820 0.161452 C -1.623284 0.600331 -0.164747 C -0.625512 1.565678 -0.387080 C 0.726147 1.225844 -0.288092 C 1.077460 -0.102199 0.038004 C 2.509288 -0.487112 0.147811 O 3.447944 0.271211 -0.025471 C 0.086903 -1.072755 0.261121 H -3.086098 -1.320057 0.283716 H -2.687088 0.880380 -0.244899 H -0.922653 2.594651 -0.640979 H 1.530795 1.956204 -0.455307 H 2.675294 -1.576217 0.412407 H 0.358934 -2.109426 0.514156 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.146181 -3.213881 0.733044 1 C 6.0000 0 12.011 -2.407635 -1.371601 0.305101 2 C 6.0000 0 12.011 -3.067562 1.134461 -0.311327 3 C 6.0000 0 12.011 -1.182046 2.958702 -0.731476 4 C 6.0000 0 12.011 1.372218 2.316510 -0.544416 5 C 6.0000 0 12.011 2.036104 -0.193127 0.071817 6 C 6.0000 0 12.011 4.741867 -0.920507 0.279322 7 O 8.0000 0 15.999 6.515669 0.512514 -0.048134 8 C 6.0000 0 12.011 0.164223 -2.027214 0.493447 9 H 1.0000 0 1.008 -5.831879 -2.494545 0.536146 10 H 1.0000 0 1.008 -5.077860 1.663676 -0.462793 11 H 1.0000 0 1.008 -1.743562 4.903180 -1.211275 12 H 1.0000 0 1.008 2.892784 3.696689 -0.860406 13 H 1.0000 0 1.008 5.055573 -2.978618 0.779335 14 H 1.0000 0 1.008 0.678288 -3.986238 0.971614 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.359447298715 0.00000000 0.00000000 C 2 1 0 1.409622630905 123.06236178 0.00000000 C 3 2 1 1.406013854715 120.44515101 179.95761213 C 4 3 2 1.397234971230 120.55101239 0.00000000 C 5 4 3 1.411898687355 119.06769144 0.03367729 C 6 5 4 1.486723375808 120.01441009 179.95281548 O 7 6 5 1.219079351144 124.74987045 0.00000000 C 6 5 4 1.404622789060 120.74039742 0.00000000 H 1 2 3 0.975437681448 108.73763073 0.09550354 H 3 2 1 1.102964444765 119.64532534 0.00000000 H 4 3 2 1.100701601321 119.12683347 179.97212275 H 5 4 3 1.099474727229 122.38706595 180.02351714 H 7 6 5 1.133013456640 114.03048669 180.07677288 H 9 6 5 1.101232864958 120.84765954 179.91229152 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.568983088071 0.00000000 0.00000000 C 2 1 0 2.663800724587 123.06236178 0.00000000 C 3 2 1 2.656981125910 120.44515101 179.95761213 C 4 3 2 2.640391440363 120.55101239 0.00000000 C 5 4 3 2.668101847943 119.06769144 0.03367729 C 6 5 4 2.809500017177 120.01441009 179.95281548 O 7 6 5 2.303726109180 124.74987045 0.00000000 C 6 5 4 2.654352392788 120.74039742 0.00000000 H 1 2 3 1.843310078644 108.73763073 0.09550354 H 3 2 1 2.084300736059 119.64532534 0.00000000 H 4 3 2 2.080024581666 119.12683347 179.97212275 H 5 4 3 2.077706125630 122.38706595 180.02351714 H 7 6 5 2.141085139098 114.03048669 180.07677288 H 9 6 5 2.081028524444 120.84765954 179.91229152 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2433 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6555 la=0 lb=0: 719 shell pairs la=1 lb=0: 873 shell pairs la=1 lb=1: 283 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.902595544031 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.807e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 73617 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4908 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9961863229301002 0.00e+00 1.16e-04 1.79e-03 3.65e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -419.9961968043648426 -1.05e-05 3.39e-04 5.26e-03 2.65e-03 0.1 *** Restarting incremental Fock matrix formation *** 3 -419.9962223928036451 -2.56e-05 5.91e-05 5.29e-04 1.12e-04 0.1 4 -419.9962226341834253 -2.41e-07 2.97e-05 2.48e-04 5.99e-05 0.1 5 -419.9962226298234214 4.36e-09 2.21e-05 1.35e-04 8.14e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99622270782760 Eh -11428.67824 eV Components: Nuclear Repulsion : 396.90259554403070 Eh 10800.26870 eV Electronic Energy : -816.89881825185830 Eh -22228.94694 eV One Electron Energy: -1357.03677491783287 Eh -36926.84797 eV Two Electron Energy: 540.13795666597457 Eh 14697.90103 eV Virial components: Potential Energy : -836.03476764895299 Eh -22749.66260 eV Kinetic Energy : 416.03854494112545 Eh 11320.98436 eV Virial Ratio : 2.00951276706167 DFT components: N(Alpha) : 31.999978444195 electrons N(Beta) : 31.999978444195 electrons N(Total) : 63.999956888390 electrons E(X) : -54.607765967869 Eh E(C) : -2.144724060168 Eh E(XC) : -56.752490028038 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.3600e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3512e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2081e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6460e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.1441e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7363e-04 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 0.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015280461 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.011503169115 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000291312 -0.000252962 0.000058018 2 C : -0.000257578 -0.000149739 0.000033328 3 C : -0.000276350 0.000120612 -0.000032548 4 C : -0.000137287 0.000357589 -0.000088390 5 C : 0.000075709 0.000269626 -0.000064383 6 C : 0.000226009 -0.000015202 0.000006406 7 C : 0.000371235 -0.000115583 0.000032391 8 O : 0.000346238 0.000007847 0.000002104 9 C : -0.000034445 -0.000248603 0.000059841 10 H : -0.000052348 -0.000054435 0.000012622 11 H : -0.000105893 0.000043808 -0.000011873 12 H : -0.000033750 0.000110320 -0.000027203 13 H : 0.000062897 0.000095191 -0.000022289 14 H : 0.000107054 -0.000039128 0.000010707 15 H : -0.000000179 -0.000129340 0.000031269 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 ... 0.0010192083 RMS gradient ... 0.0001519346 MAX gradient ... 0.0003712349 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000349996 -0.000243244 0.000113948 2 C : -0.000542654 0.000502719 -0.000123221 3 C : 0.000129860 -0.000489343 0.000083453 4 C : 0.000074721 -0.000105236 0.000042565 5 C : 0.000006007 0.000166266 -0.000043117 6 C : -0.000314572 -0.000090724 -0.000000922 7 C : 0.000048360 -0.000157546 0.000205020 8 O : 0.000014570 0.000054343 -0.000076140 9 C : 0.000408391 0.000068551 0.000018769 10 H : -0.000093039 0.000069189 -0.000036955 11 H : 0.000069251 0.000241443 -0.000041125 12 H : -0.000032951 -0.000040689 -0.000021247 13 H : -0.000012625 -0.000046496 0.000018150 14 H : -0.000067691 0.000071409 -0.000075062 15 H : -0.000037625 -0.000000643 -0.000064116 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000404820 0.0000369587 0.0000646221 Norm of the Cartesian gradient ... 0.0012376513 RMS gradient ... 0.0001844982 MAX gradient ... 0.0005426544 ------- TIMINGS ------- Total SCF gradient time .... 0.537 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.020 sec ( 3.7%) RI-J Coulomb gradient .... 0.141 sec ( 26.3%) XC gradient .... 0.341 sec ( 63.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.011503169 Eh Current gradient norm .... 0.001237651 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999969732 Lowest eigenvalues of augmented Hessian: -0.000003327 0.008082990 0.016205939 0.024904395 0.027432249 Length of the computed step .... 0.007780685 The final length of the internal step .... 0.007780685 Converting the step to Cartesian space: Initial RMS(Int)= 0.0009505620 Transforming coordinates: Iter 0: RMS(Cart)= 0.0013469278 RMS(Int)= 2.1706789059 done Storing new coordinates .... done The predicted energy change is .... -0.000001664 Previously predicted energy change .... -0.000007989 Actually observed energy change .... -0.000010089 Ratio of predicted to observed change .... 1.262818546 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000100886 0.0000050000 NO RMS gradient 0.0001062783 0.0001000000 NO MAX gradient 0.0004159027 0.0003000000 NO RMS step 0.0009505620 0.0020000000 YES MAX step 0.0037280984 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.10 Max(Dihed) 0.21 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,O 0) 1.3594 -0.000037 0.0002 1.3597 2. B(C 2,C 1) 1.4096 -0.000276 0.0003 1.4099 3. B(C 3,C 2) 1.4060 -0.000026 0.0000 1.4060 4. B(C 4,C 3) 1.3972 -0.000120 0.0001 1.3974 5. B(C 5,C 4) 1.4119 -0.000049 0.0000 1.4119 6. B(C 6,C 5) 1.4867 0.000008 -0.0000 1.4867 7. B(O 7,C 6) 1.2191 0.000055 -0.0000 1.2191 8. B(C 8,C 5) 1.4046 -0.000287 0.0003 1.4050 9. B(C 8,C 1) 1.4080 0.000147 -0.0002 1.4078 10. B(H 9,O 0) 0.9754 0.000117 -0.0002 0.9753 11. B(H 10,C 2) 1.1030 -0.000003 -0.0000 1.1029 12. B(H 11,C 3) 1.1007 -0.000024 0.0000 1.1007 13. B(H 12,C 4) 1.0995 -0.000043 0.0001 1.0995 14. B(H 13,C 6) 1.1330 -0.000095 0.0001 1.1332 15. B(H 14,C 8) 1.1012 -0.000024 0.0000 1.1013 16. A(C 1,O 0,H 9) 108.74 -0.000060 0.02 108.76 17. A(O 0,C 1,C 8) 117.75 -0.000330 0.08 117.83 18. A(C 2,C 1,C 8) 119.19 -0.000086 0.02 119.20 19. A(O 0,C 1,C 2) 123.06 0.000416 -0.10 122.96 20. A(C 1,C 2,C 3) 120.45 0.000007 -0.00 120.44 21. A(C 3,C 2,H 10) 119.91 -0.000270 0.07 119.98 22. A(C 1,C 2,H 10) 119.65 0.000262 -0.07 119.58 23. A(C 2,C 3,H 11) 119.13 -0.000091 0.02 119.15 24. A(C 2,C 3,C 4) 120.55 0.000099 -0.02 120.53 25. A(C 4,C 3,H 11) 120.32 -0.000008 0.00 120.32 26. A(C 5,C 4,H 12) 118.55 0.000034 -0.01 118.54 27. A(C 3,C 4,C 5) 119.07 -0.000129 0.03 119.10 28. A(C 3,C 4,H 12) 122.39 0.000094 -0.02 122.36 29. A(C 4,C 5,C 6) 120.01 0.000042 -0.01 120.01 30. A(C 4,C 5,C 8) 120.74 0.000065 -0.02 120.72 31. A(C 6,C 5,C 8) 119.25 -0.000107 0.02 119.27 32. A(C 5,C 6,O 7) 124.75 -0.000028 0.00 124.75 33. A(O 7,C 6,H 13) 121.22 0.000074 -0.02 121.20 34. A(C 5,C 6,H 13) 114.03 -0.000045 0.01 114.04 35. A(C 5,C 8,H 14) 120.85 0.000014 -0.01 120.84 36. A(C 1,C 8,C 5) 120.01 0.000044 -0.01 120.00 37. A(C 1,C 8,H 14) 119.14 -0.000058 0.01 119.16 38. D(C 2,C 1,O 0,H 9) 0.10 0.000015 -0.21 -0.12 39. D(C 8,C 1,O 0,H 9) -179.90 0.000019 -0.19 -180.09 40. D(C 3,C 2,C 1,C 8) -0.05 -0.000010 0.02 -0.03 41. D(H 10,C 2,C 1,O 0) -0.00 0.000001 0.01 0.01 42. D(C 3,C 2,C 1,O 0) 179.96 -0.000007 0.04 180.00 43. D(H 10,C 2,C 1,C 8) 179.99 -0.000002 -0.01 179.99 44. D(C 4,C 3,C 2,C 1) -0.01 -0.000006 0.03 0.03 45. D(H 11,C 3,C 2,H 10) -0.07 -0.000017 0.06 -0.01 46. D(H 11,C 3,C 2,C 1) 179.97 -0.000009 0.04 180.01 47. D(C 4,C 3,C 2,H 10) 179.95 -0.000013 0.06 180.01 48. D(H 12,C 4,C 3,C 2) -179.98 0.000005 -0.02 -179.99 49. D(H 12,C 4,C 3,H 11) 0.04 0.000009 -0.02 0.03 50. D(C 5,C 4,C 3,H 11) -179.95 0.000016 -0.05 -179.99 51. D(C 5,C 4,C 3,C 2) 0.03 0.000012 -0.04 -0.01 52. D(C 6,C 5,C 4,C 3) 179.95 -0.000012 0.05 180.00 53. D(C 8,C 5,C 4,H 12) -180.00 0.000004 -0.02 -180.02 54. D(C 8,C 5,C 4,C 3) -0.01 -0.000003 0.00 -0.00 55. D(C 6,C 5,C 4,H 12) -0.04 -0.000005 0.02 -0.01 56. D(H 13,C 6,C 5,C 8) 0.04 0.000051 -0.01 0.03 57. D(H 13,C 6,C 5,C 4) -179.92 0.000059 -0.05 -179.98 58. D(O 7,C 6,C 5,C 8) 179.95 -0.000062 0.07 180.02 59. D(O 7,C 6,C 5,C 4) -0.01 -0.000053 0.02 0.01 60. D(H 14,C 8,C 5,C 6) -0.05 -0.000020 0.05 0.00 61. D(H 14,C 8,C 5,C 4) 179.91 -0.000028 0.10 180.01 62. D(C 1,C 8,C 5,C 6) 179.99 -0.000004 0.00 180.00 63. D(C 1,C 8,C 5,C 4) -0.05 -0.000013 0.05 0.00 64. D(H 14,C 8,C 1,C 2) -179.89 0.000035 -0.11 -179.99 65. D(H 14,C 8,C 1,O 0) 0.11 0.000031 -0.13 -0.02 66. D(C 5,C 8,C 1,C 2) 0.07 0.000020 -0.06 0.01 67. D(C 5,C 8,C 1,O 0) -179.93 0.000016 -0.08 -180.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.359 %) Internal coordinates : 0.000 s ( 0.380 %) B/P matrices and projection : 0.000 s ( 8.951 %) Hessian update/contruction : 0.000 s ( 3.948 %) Making the step : 0.000 s ( 7.030 %) Converting the step to Cartesian: 0.000 s ( 0.633 %) Storing new data : 0.000 s ( 0.464 %) Checking convergence : 0.000 s ( 0.528 %) Final printing : 0.004 s (77.665 %) Total time : 0.005 s Time for energy+gradient : 3.798 s Time for complete geometry iter : 4.383 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.195413 -1.700264 0.386101 C -1.273719 -0.726297 0.161063 C -1.623253 0.600167 -0.164773 C -0.625640 1.565757 -0.386822 C 0.726056 1.225351 -0.288508 C 1.077776 -0.102648 0.037389 C 2.509734 -0.486885 0.147367 O 3.448079 0.271935 -0.025227 C 0.086968 -1.073306 0.261069 H -3.086857 -1.317909 0.284601 H -2.687426 0.878683 -0.244938 H -0.922548 2.595044 -0.639831 H 1.530668 1.955849 -0.455772 H 2.676494 -1.575834 0.412752 H 0.359082 -2.109642 0.515527 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.148729 -3.213033 0.729625 1 C 6.0000 0 12.011 -2.406980 -1.372503 0.304365 2 C 6.0000 0 12.011 -3.067503 1.134151 -0.311375 3 C 6.0000 0 12.011 -1.182289 2.958852 -0.730988 4 C 6.0000 0 12.011 1.372047 2.315577 -0.545200 5 C 6.0000 0 12.011 2.036702 -0.193977 0.070656 6 C 6.0000 0 12.011 4.742710 -0.920079 0.278484 7 O 8.0000 0 15.999 6.515925 0.513883 -0.047672 8 C 6.0000 0 12.011 0.164346 -2.028255 0.493349 9 H 1.0000 0 1.008 -5.833314 -2.490487 0.537819 10 H 1.0000 0 1.008 -5.078499 1.660471 -0.462865 11 H 1.0000 0 1.008 -1.743364 4.903922 -1.209105 12 H 1.0000 0 1.008 2.892543 3.696019 -0.861285 13 H 1.0000 0 1.008 5.057840 -2.977894 0.779989 14 H 1.0000 0 1.008 0.678566 -3.986647 0.974205 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.359695794675 0.00000000 0.00000000 C 2 1 0 1.409911144956 122.96415057 0.00000000 C 3 2 1 1.406023171535 120.44451514 179.99809356 C 4 3 2 1.397363731573 120.52612606 0.02607416 C 5 4 3 1.411912509719 119.10000837 0.00000000 C 6 5 4 1.486686381173 120.00693177 180.00444394 O 7 6 5 1.219051800839 124.75347054 0.00000000 C 6 5 4 1.404959524277 120.72314942 0.00000000 H 1 2 3 0.975279425135 108.75641116 359.88194000 H 3 2 1 1.102933374478 119.57579355 0.00000000 H 4 3 2 1.100726465361 119.14978405 180.00801176 H 5 4 3 1.099547819209 122.36463686 180.00815540 H 7 6 5 1.133158345854 114.04407613 180.02226178 H 9 6 5 1.101266074061 120.84237194 180.00964129 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.569452677380 0.00000000 0.00000000 C 2 1 0 2.664345937129 122.96415057 0.00000000 C 3 2 1 2.656998732149 120.44451514 179.99809356 C 4 3 2 2.640634762146 120.52612606 0.02607416 C 5 4 3 2.668127968426 119.10000837 0.00000000 C 6 5 4 2.809430107448 120.00693177 180.00444394 O 7 6 5 2.303674046650 124.75347054 0.00000000 C 6 5 4 2.654988730128 120.72314942 0.00000000 H 1 2 3 1.843011017552 108.75641116 359.88194000 H 3 2 1 2.084242021725 119.57579355 0.00000000 H 4 3 2 2.080071567892 119.14978405 180.00801176 H 5 4 3 2.077844249454 122.36463686 180.00815540 H 7 6 5 2.141358940031 114.04407613 180.02226178 H 9 6 5 2.081091280555 120.84237194 180.00964129 ************************************************************ * 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2431 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6552 la=0 lb=0: 718 shell pairs la=1 lb=0: 872 shell pairs la=1 lb=1: 283 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.67 MB left = 4089.33 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.879282333356 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.809e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 73615 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4908 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 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 -419.9962216556042449 0.00e+00 1.40e-04 1.22e-03 4.39e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -419.9962253172476494 -3.66e-06 5.11e-05 3.41e-04 4.10e-05 0.1 3 -419.9962254895892784 -1.72e-07 3.54e-05 2.46e-04 7.23e-05 0.1 4 -419.9962254409418847 4.86e-08 2.80e-05 1.57e-04 8.34e-05 0.1 5 -419.9962255785283105 -1.38e-07 6.61e-06 5.28e-05 8.43e-06 0.1 6 -419.9962255720952271 6.43e-09 4.65e-06 3.70e-05 1.75e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99622558121712 Eh -11428.67832 eV Components: Nuclear Repulsion : 396.87928233335595 Eh 10799.63432 eV Electronic Energy : -816.87550791457306 Eh -22228.31264 eV One Electron Energy: -1356.99087824186358 Eh -36925.59906 eV Two Electron Energy: 540.11537032729052 Eh 14697.28642 eV Virial components: Potential Energy : -836.03321949619180 Eh -22749.62047 eV Kinetic Energy : 416.03699391497463 Eh 11320.94215 eV Virial Ratio : 2.00951653752948 DFT components: N(Alpha) : 31.999978530233 electrons N(Beta) : 31.999978530233 electrons N(Total) : 63.999957060465 electrons E(X) : -54.607428283385 Eh E(C) : -2.144694105350 Eh E(XC) : -56.752122388735 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.4331e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.6986e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.6462e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.5118e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7544e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0002e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 0.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015279569 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.011505150197 ------------------------- -------------------- ************************************************************ * 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 O : -0.000291458 -0.000252682 0.000057853 2 C : -0.000257512 -0.000149780 0.000033284 3 C : -0.000276353 0.000120539 -0.000032493 4 C : -0.000137256 0.000357696 -0.000088298 5 C : 0.000075678 0.000269533 -0.000064429 6 C : 0.000226054 -0.000015337 0.000006362 7 C : 0.000371229 -0.000115500 0.000032336 8 O : 0.000346172 0.000007958 0.000002163 9 C : -0.000034359 -0.000248749 0.000059870 10 H : -0.000052385 -0.000054428 0.000012583 11 H : -0.000105879 0.000043666 -0.000011850 12 H : -0.000033739 0.000110342 -0.000027137 13 H : 0.000062893 0.000095162 -0.000022307 14 H : 0.000107038 -0.000039077 0.000010713 15 H : -0.000000121 -0.000129342 0.000031350 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 ... 0.0010191531 RMS gradient ... 0.0001519264 MAX gradient ... 0.0003712289 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000103825 -0.000139973 0.000004550 2 C : -0.000035220 0.000295392 -0.000029935 3 C : -0.000070332 -0.000328996 0.000060067 4 C : 0.000094083 0.000014598 0.000016392 5 C : -0.000045224 0.000100724 -0.000042092 6 C : -0.000059070 -0.000074295 -0.000010499 7 C : 0.000049186 -0.000039702 0.000035397 8 O : -0.000005825 0.000014550 -0.000010145 9 C : 0.000191775 0.000070290 -0.000002729 10 H : -0.000007985 -0.000019957 0.000018616 11 H : 0.000062861 0.000121092 -0.000032671 12 H : -0.000031240 -0.000013683 -0.000004399 13 H : 0.000014049 -0.000010730 0.000011164 14 H : -0.000020512 0.000013188 -0.000013658 15 H : -0.000032723 -0.000002498 -0.000000057 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000337824 0.0000402289 0.0000612696 Norm of the Cartesian gradient ... 0.0005833394 RMS gradient ... 0.0000869591 MAX gradient ... 0.0003289961 ------- TIMINGS ------- Total SCF gradient time .... 0.399 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.019 sec ( 4.8%) RI-J Coulomb gradient .... 0.110 sec ( 27.6%) XC gradient .... 0.239 sec ( 59.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 29.0 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 .... 15 Number of internal coordinates .... 67 Current Energy .... -420.011505150 Eh Current gradient norm .... 0.000583339 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999997442 Lowest eigenvalues of augmented Hessian: -0.000000561 0.008593678 0.016211257 0.025024029 0.026915036 Length of the computed step .... 0.002261761 The final length of the internal step .... 0.002261761 Converting the step to Cartesian space: Initial RMS(Int)= 0.0002763181 Transforming coordinates: Iter 0: RMS(Cart)= 0.0005034639 RMS(Int)= 1.0854983226 done Storing new coordinates .... done The predicted energy change is .... -0.000000280 Previously predicted energy change .... -0.000001664 Actually observed energy change .... -0.000001981 Ratio of predicted to observed change .... 1.190735731 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000019811 0.0000050000 YES RMS gradient 0.0000484021 0.0001000000 YES MAX gradient 0.0001934364 0.0003000000 YES RMS step 0.0002763181 0.0020000000 YES MAX step 0.0010279313 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.04 Max(Dihed) 0.06 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3597 0.000193 -0.0001 1.3596 2. B(C 2,C 1) 1.4099 -0.000151 0.0002 1.4101 3. B(C 3,C 2) 1.4060 0.000067 -0.0001 1.4060 4. B(C 4,C 3) 1.3974 -0.000043 0.0001 1.3974 5. B(C 5,C 4) 1.4119 0.000033 -0.0000 1.4119 6. B(C 6,C 5) 1.4867 0.000026 -0.0000 1.4866 7. B(O 7,C 6) 1.2191 0.000005 -0.0000 1.2190 8. B(C 8,C 5) 1.4050 -0.000066 0.0001 1.4051 9. B(C 8,C 1) 1.4078 0.000112 -0.0002 1.4076 10. B(H 9,O 0) 0.9753 -0.000001 -0.0000 0.9753 11. B(H 10,C 2) 1.1029 -0.000028 0.0000 1.1030 12. B(H 11,C 3) 1.1007 -0.000003 0.0000 1.1007 13. B(H 12,C 4) 1.0995 0.000002 0.0000 1.0996 14. B(H 13,C 6) 1.1332 -0.000018 0.0000 1.1332 15. B(H 14,C 8) 1.1013 -0.000006 0.0000 1.1013 16. A(C 1,O 0,H 9) 108.76 0.000044 -0.00 108.75 17. A(O 0,C 1,C 8) 117.83 -0.000032 0.02 117.85 18. A(C 2,C 1,C 8) 119.21 -0.000042 0.01 119.22 19. A(O 0,C 1,C 2) 122.96 0.000074 -0.03 122.93 20. A(C 1,C 2,C 3) 120.44 0.000004 -0.00 120.44 21. A(C 3,C 2,H 10) 119.98 -0.000146 0.04 120.02 22. A(C 1,C 2,H 10) 119.58 0.000143 -0.04 119.53 23. A(C 2,C 3,H 11) 119.15 -0.000058 0.02 119.17 24. A(C 2,C 3,C 4) 120.53 0.000050 -0.01 120.51 25. A(C 4,C 3,H 11) 120.32 0.000009 -0.00 120.32 26. A(C 5,C 4,H 12) 118.54 0.000003 -0.00 118.53 27. A(C 3,C 4,C 5) 119.10 -0.000048 0.01 119.11 28. A(C 3,C 4,H 12) 122.36 0.000045 -0.01 122.35 29. A(C 4,C 5,C 6) 120.01 0.000023 -0.00 120.00 30. A(C 4,C 5,C 8) 120.72 -0.000009 -0.00 120.72 31. A(C 6,C 5,C 8) 119.27 -0.000014 0.01 119.28 32. A(C 5,C 6,O 7) 124.75 -0.000010 0.00 124.76 33. A(O 7,C 6,H 13) 121.20 0.000025 -0.01 121.19 34. A(C 5,C 6,H 13) 114.04 -0.000015 0.01 114.05 35. A(C 5,C 8,H 14) 120.84 0.000012 -0.00 120.84 36. A(C 1,C 8,C 5) 120.00 0.000045 -0.01 119.99 37. A(C 1,C 8,H 14) 119.16 -0.000057 0.01 119.17 38. D(C 2,C 1,O 0,H 9) -0.12 -0.000016 0.06 -0.06 39. D(C 8,C 1,O 0,H 9) 179.91 -0.000005 0.04 179.94 40. D(C 3,C 2,C 1,C 8) -0.03 -0.000007 0.02 -0.01 41. D(H 10,C 2,C 1,O 0) 0.01 0.000005 -0.01 0.00 42. D(C 3,C 2,C 1,O 0) 180.00 0.000005 -0.00 179.99 43. D(H 10,C 2,C 1,C 8) 179.99 -0.000006 0.01 180.00 44. D(C 4,C 3,C 2,C 1) 0.03 0.000007 -0.01 0.02 45. D(H 11,C 3,C 2,H 10) -0.01 0.000000 0.01 0.00 46. D(H 11,C 3,C 2,C 1) -179.99 0.000001 0.00 -179.99 47. D(C 4,C 3,C 2,H 10) -179.99 0.000006 -0.00 -179.99 48. D(H 12,C 4,C 3,C 2) -179.99 0.000001 -0.01 -180.00 49. D(H 12,C 4,C 3,H 11) 0.03 0.000007 -0.02 0.01 50. D(C 5,C 4,C 3,H 11) -179.99 0.000004 -0.02 -180.01 51. D(C 5,C 4,C 3,C 2) -0.01 -0.000002 -0.00 -0.01 52. D(C 6,C 5,C 4,C 3) -180.00 0.000001 0.01 -179.99 53. D(C 8,C 5,C 4,H 12) 179.98 -0.000006 0.01 179.99 54. D(C 8,C 5,C 4,C 3) -0.00 -0.000003 0.01 0.00 55. D(C 6,C 5,C 4,H 12) -0.01 -0.000002 0.01 -0.00 56. D(H 13,C 6,C 5,C 8) 0.03 0.000012 -0.02 0.01 57. D(H 13,C 6,C 5,C 4) -179.98 0.000008 -0.01 -179.99 58. D(O 7,C 6,C 5,C 8) -179.98 -0.000003 -0.00 -179.98 59. D(O 7,C 6,C 5,C 4) 0.01 -0.000007 -0.00 0.01 60. D(H 14,C 8,C 5,C 6) 0.00 -0.000004 0.02 0.02 61. D(H 14,C 8,C 5,C 4) -179.99 0.000000 0.02 -179.97 62. D(C 1,C 8,C 5,C 6) 180.00 -0.000001 0.00 180.00 63. D(C 1,C 8,C 5,C 4) 0.00 0.000003 0.00 0.00 64. D(H 14,C 8,C 1,C 2) -179.99 0.000005 -0.03 -180.02 65. D(H 14,C 8,C 1,O 0) -0.02 -0.000006 -0.01 -0.03 66. D(C 5,C 8,C 1,C 2) 0.01 0.000001 -0.01 -0.00 67. D(C 5,C 8,C 1,O 0) 179.99 -0.000009 0.01 179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.515 %) Internal coordinates : 0.000 s ( 0.472 %) B/P matrices and projection : 0.000 s ( 7.879 %) Hessian update/contruction : 0.000 s ( 3.693 %) Making the step : 0.000 s ( 6.655 %) Converting the step to Cartesian: 0.000 s ( 0.666 %) Storing new data : 0.000 s ( 0.472 %) Checking convergence : 0.000 s ( 0.537 %) Final printing : 0.004 s (79.111 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 19 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.195692 -1.699845 0.386084 C -1.273546 -0.726449 0.161020 C -1.623221 0.600222 -0.164647 C -0.625719 1.565800 -0.386815 C 0.725980 1.225118 -0.288580 C 1.077809 -0.102793 0.037366 C 2.509790 -0.486782 0.147293 O 3.448026 0.272141 -0.025421 C 0.086944 -1.073563 0.261099 H -3.086890 -1.317170 0.283819 H -2.687662 0.877956 -0.244443 H -0.922412 2.595212 -0.639593 H 1.530564 1.955614 -0.456038 H 2.676860 -1.575654 0.412993 H 0.359169 -2.109809 0.515862 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.149256 -3.212242 0.729593 1 C 6.0000 0 12.011 -2.406653 -1.372790 0.304284 2 C 6.0000 0 12.011 -3.067443 1.134256 -0.311137 3 C 6.0000 0 12.011 -1.182437 2.958933 -0.730974 4 C 6.0000 0 12.011 1.371903 2.315138 -0.545336 5 C 6.0000 0 12.011 2.036764 -0.194251 0.070612 6 C 6.0000 0 12.011 4.742817 -0.919884 0.278343 7 O 8.0000 0 15.999 6.515825 0.514272 -0.048038 8 C 6.0000 0 12.011 0.164300 -2.028740 0.493405 9 H 1.0000 0 1.008 -5.833377 -2.489090 0.536341 10 H 1.0000 0 1.008 -5.078944 1.659097 -0.461931 11 H 1.0000 0 1.008 -1.743107 4.904241 -1.208655 12 H 1.0000 0 1.008 2.892347 3.695575 -0.861787 13 H 1.0000 0 1.008 5.058531 -2.977554 0.780443 14 H 1.0000 0 1.008 0.678731 -3.986961 0.974837 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.359597993086 0.00000000 0.00000000 C 2 1 0 1.410102416098 122.93069227 0.00000000 C 3 2 1 1.405954964340 120.44431677 179.99477982 C 4 3 2 1.397427343435 120.51261509 0.00000000 C 5 4 3 1.411868891680 119.11494605 0.00000000 C 6 5 4 1.486640850766 120.00235411 180.01142954 O 7 6 5 1.219048541548 124.75517788 0.00000000 C 6 5 4 1.405084969293 120.71989965 0.00000000 H 1 2 3 0.975260607222 108.75397376 359.94086864 H 3 2 1 1.102967385903 119.53353122 0.00000000 H 4 3 2 1.100733341689 119.16529184 180.01274421 H 5 4 3 1.099555470253 122.35205724 180.00230700 H 7 6 5 1.133203790417 114.05010188 180.00761559 H 9 6 5 1.101279296273 120.83820709 180.02566758 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.569267859162 0.00000000 0.00000000 C 2 1 0 2.664707387207 122.93069227 0.00000000 C 3 2 1 2.656869839230 120.44431677 179.99477982 C 4 3 2 2.640754971145 120.51261509 0.00000000 C 5 4 3 2.668045542279 119.11494605 0.00000000 C 6 5 4 2.809344067448 120.00235411 180.01142954 O 7 6 5 2.303667887483 124.75517788 0.00000000 C 6 5 4 2.655225786852 120.71989965 0.00000000 H 1 2 3 1.842975456852 108.75397376 359.94086864 H 3 2 1 2.084306294005 119.53353122 0.00000000 H 4 3 2 2.080084562267 119.16529184 180.01274421 H 5 4 3 2.077858707833 122.35205724 180.00230700 H 7 6 5 2.141444817810 114.05010188 180.00761559 H 9 6 5 2.081116266914 120.83820709 180.02566758 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} 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 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H 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 ... 15 Number of basis functions ... 156 Number of shells ... 72 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 ... 507 # of shells in Aux-J ... 165 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 = 72 => 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 ... 2628 Shell pairs after pre-screening ... 2432 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6553 la=0 lb=0: 719 shell pairs la=1 lb=0: 872 shell pairs la=1 lb=1: 283 shell pairs la=2 lb=0: 317 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 41 shell pairs Checking whether 4 symmetric matrices of dimension 156 fit in memory :Max Core in MB = 4096.00 MB in use = 6.68 MB left = 4089.32 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.881515639516 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.810e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 73617 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4908 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: 19.9 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 .... 507 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 64 Basis Dimension Dim .... 156 Nuclear Repulsion ENuc .... 396.8815156395 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 9.3 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -419.9962255091259067 0.00e+00 5.24e-05 3.58e-04 1.63e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -419.9962258533762451 -3.44e-07 1.74e-05 9.96e-05 1.22e-05 0.1 3 -419.9962258661562373 -1.28e-08 1.23e-05 1.11e-04 2.50e-05 0.1 4 -419.9962258707014371 -4.55e-09 9.68e-06 7.76e-05 2.42e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99622587805118 Eh -11428.67833 eV Components: Nuclear Repulsion : 396.88151563951624 Eh 10799.69509 eV Electronic Energy : -816.87774151756742 Eh -22228.37342 eV One Electron Energy: -1356.99495692653727 Eh -36925.71004 eV Two Electron Energy: 540.11721540896986 Eh 14697.33663 eV Virial components: Potential Energy : -836.03318672704472 Eh -22749.61958 eV Kinetic Energy : 416.03696084899354 Eh 11320.94125 eV Virial Ratio : 2.00951661847779 DFT components: N(Alpha) : 31.999978575239 electrons N(Beta) : 31.999978575239 electrons N(Total) : 63.999957150478 electrons E(X) : -54.607421745218 Eh E(C) : -2.144695833139 Eh E(XC) : -56.752117578357 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.5452e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7603e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.6769e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1190e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4212e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.2985e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.805413 -511.7213 1 2.0000 -18.752492 -510.2813 2 2.0000 -9.977203 -271.4935 3 2.0000 -9.975174 -271.4383 4 2.0000 -9.921150 -269.9682 5 2.0000 -9.919233 -269.9161 6 2.0000 -9.916495 -269.8415 7 2.0000 -9.916274 -269.8355 8 2.0000 -9.909274 -269.6450 9 2.0000 -0.978576 -26.6284 10 2.0000 -0.938427 -25.5359 11 2.0000 -0.781750 -21.2725 12 2.0000 -0.694524 -18.8990 13 2.0000 -0.676419 -18.4063 14 2.0000 -0.595080 -16.1930 15 2.0000 -0.554566 -15.0905 16 2.0000 -0.540327 -14.7031 17 2.0000 -0.474914 -12.9231 18 2.0000 -0.455264 -12.3884 19 2.0000 -0.430494 -11.7143 20 2.0000 -0.414570 -11.2810 21 2.0000 -0.388278 -10.5656 22 2.0000 -0.382341 -10.4040 23 2.0000 -0.373968 -10.1762 24 2.0000 -0.355569 -9.6755 25 2.0000 -0.349803 -9.5186 26 2.0000 -0.333573 -9.0770 27 2.0000 -0.312977 -8.5165 28 2.0000 -0.304416 -8.2836 29 2.0000 -0.245784 -6.6881 30 2.0000 -0.212293 -5.7768 31 2.0000 -0.208294 -5.6680 32 0.0000 -0.096937 -2.6378 33 0.0000 -0.044814 -1.2194 34 0.0000 -0.000246 -0.0067 35 0.0000 0.009832 0.2675 36 0.0000 0.041552 1.1307 37 0.0000 0.060668 1.6509 38 0.0000 0.092394 2.5142 39 0.0000 0.106372 2.8945 40 0.0000 0.109931 2.9914 41 0.0000 0.123495 3.3605 42 0.0000 0.172045 4.6816 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.155545 1 C : 0.129875 2 C : -0.045999 3 C : 0.003889 4 C : 0.017853 5 C : -0.030010 6 C : 0.133622 7 O : -0.164432 8 C : -0.032693 9 H : 0.177777 10 H : -0.016638 11 H : 0.005359 12 H : 0.002153 13 H : -0.017736 14 H : -0.007474 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.681571 s : 3.681571 pz : 1.781612 p : 4.460372 px : 1.146662 py : 1.532098 dz2 : 0.001978 d : 0.013602 dxz : 0.001047 dyz : 0.002460 dx2y2 : 0.002788 dxy : 0.005329 1 C s : 2.974422 s : 2.974422 pz : 0.977584 p : 2.823086 px : 0.948033 py : 0.897468 dz2 : 0.006134 d : 0.072618 dxz : 0.012106 dyz : 0.011516 dx2y2 : 0.019826 dxy : 0.023036 2 C s : 3.213240 s : 3.213240 pz : 1.042627 p : 2.803270 px : 0.806898 py : 0.953745 dz2 : 0.002821 d : 0.029489 dxz : 0.002617 dyz : 0.005564 dx2y2 : 0.011097 dxy : 0.007389 3 C s : 3.182097 s : 3.182097 pz : 0.969545 p : 2.781737 px : 0.945136 py : 0.867055 dz2 : 0.002288 d : 0.032277 dxz : 0.006729 dyz : 0.002815 dx2y2 : 0.010230 dxy : 0.010215 4 C s : 3.232957 s : 3.232957 pz : 0.968635 p : 2.718593 px : 0.826386 py : 0.923573 dz2 : 0.002482 d : 0.030597 dxz : 0.004521 dyz : 0.003893 dx2y2 : 0.009201 dxy : 0.010500 5 C s : 3.080690 s : 3.080690 pz : 0.997410 p : 2.911928 px : 0.944475 py : 0.970043 dz2 : 0.003467 d : 0.037392 dxz : 0.004262 dyz : 0.006589 dx2y2 : 0.011727 dxy : 0.011347 6 C s : 3.175892 s : 3.175892 pz : 0.802904 p : 2.609626 px : 0.907318 py : 0.899404 dz2 : 0.004463 d : 0.080860 dxz : 0.012984 dyz : 0.006875 dx2y2 : 0.038506 dxy : 0.018031 7 O s : 3.757814 s : 3.757814 pz : 1.300464 p : 4.389355 px : 1.525721 py : 1.563169 dz2 : 0.001940 d : 0.017263 dxz : 0.003433 dyz : 0.002125 dx2y2 : 0.004219 dxy : 0.005546 8 C s : 3.296418 s : 3.296418 pz : 0.999216 p : 2.707654 px : 0.918496 py : 0.789942 dz2 : 0.002379 d : 0.028621 dxz : 0.005753 dyz : 0.002710 dx2y2 : 0.010065 dxy : 0.007713 9 H s : 0.753727 s : 0.753727 pz : 0.018092 p : 0.068496 px : 0.033027 py : 0.017377 10 H s : 0.994102 s : 0.994102 pz : 0.005311 p : 0.022536 px : 0.012891 py : 0.004334 11 H s : 0.972207 s : 0.972207 pz : 0.005270 p : 0.022434 px : 0.004253 py : 0.012910 12 H s : 0.974852 s : 0.974852 pz : 0.004943 p : 0.022995 px : 0.009953 py : 0.008098 13 H s : 0.999198 s : 0.999198 pz : 0.003038 p : 0.018538 px : 0.002685 py : 0.012815 14 H s : 0.984738 s : 0.984738 pz : 0.005455 p : 0.022737 px : 0.004077 py : 0.013205 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.028930 1 C : 0.034677 2 C : -0.067504 3 C : -0.017688 4 C : -0.015610 5 C : -0.075955 6 C : 0.091013 7 O : -0.119311 8 C : -0.033289 9 H : 0.097382 10 H : 0.030624 11 H : 0.036941 12 H : 0.037473 13 H : -0.007444 14 H : 0.037621 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.425869 s : 3.425869 pz : 1.754464 p : 4.576349 px : 1.239134 py : 1.582751 dz2 : 0.003886 d : 0.026712 dxz : 0.002097 dyz : 0.002911 dx2y2 : 0.006011 dxy : 0.011806 1 C s : 2.846627 s : 2.846627 pz : 0.967829 p : 2.950521 px : 0.991559 py : 0.991133 dz2 : 0.012997 d : 0.168175 dxz : 0.024602 dyz : 0.023996 dx2y2 : 0.050206 dxy : 0.056374 2 C s : 2.875424 s : 2.875424 pz : 1.023772 p : 3.109304 px : 1.037959 py : 1.047573 dz2 : 0.006879 d : 0.082776 dxz : 0.005353 dyz : 0.012690 dx2y2 : 0.033011 dxy : 0.024842 3 C s : 2.868890 s : 2.868890 pz : 0.962874 p : 3.060961 px : 1.064270 py : 1.033816 dz2 : 0.005778 d : 0.087837 dxz : 0.015051 dyz : 0.005771 dx2y2 : 0.030366 dxy : 0.030871 4 C s : 2.868380 s : 2.868380 pz : 0.969230 p : 3.062623 px : 1.048775 py : 1.044618 dz2 : 0.006146 d : 0.084608 dxz : 0.009665 dyz : 0.008642 dx2y2 : 0.028429 dxy : 0.031726 5 C s : 2.874317 s : 2.874317 pz : 0.979852 p : 3.098035 px : 1.048410 py : 1.069772 dz2 : 0.009112 d : 0.103603 dxz : 0.009198 dyz : 0.014964 dx2y2 : 0.035619 dxy : 0.034711 6 C s : 2.900613 s : 2.900613 pz : 0.797247 p : 2.813538 px : 1.012298 py : 1.003993 dz2 : 0.011224 d : 0.194836 dxz : 0.025277 dyz : 0.013577 dx2y2 : 0.097664 dxy : 0.047095 7 O s : 3.560286 s : 3.560286 pz : 1.299316 p : 4.529076 px : 1.595324 py : 1.634436 dz2 : 0.004026 d : 0.029949 dxz : 0.004459 dyz : 0.002880 dx2y2 : 0.006851 dxy : 0.011733 8 C s : 2.872545 s : 2.872545 pz : 0.998143 p : 3.079080 px : 1.039933 py : 1.041003 dz2 : 0.005988 d : 0.081665 dxz : 0.012640 dyz : 0.005597 dx2y2 : 0.031818 dxy : 0.025622 9 H s : 0.730618 s : 0.730618 pz : 0.046562 p : 0.172000 px : 0.078358 py : 0.047081 10 H s : 0.901765 s : 0.901765 pz : 0.015520 p : 0.067611 px : 0.038523 py : 0.013568 11 H s : 0.897016 s : 0.897016 pz : 0.014972 p : 0.066043 px : 0.012922 py : 0.038149 12 H s : 0.892710 s : 0.892710 pz : 0.014408 p : 0.069817 px : 0.030604 py : 0.024805 13 H s : 0.944303 s : 0.944303 pz : 0.009948 p : 0.063141 px : 0.009088 py : 0.044105 14 H s : 0.892912 s : 0.892912 pz : 0.016394 p : 0.069467 px : 0.013104 py : 0.039969 ***************************** * 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 O 8.1555 8.0000 -0.1555 2.2933 2.2933 0.0000 1 C 5.8701 6.0000 0.1299 4.0193 4.0193 0.0000 2 C 6.0460 6.0000 -0.0460 3.7799 3.7799 -0.0000 3 C 5.9961 6.0000 0.0039 3.8388 3.8388 0.0000 4 C 5.9821 6.0000 0.0179 3.8223 3.8223 0.0000 5 C 6.0300 6.0000 -0.0300 3.7174 3.7174 -0.0000 6 C 5.8664 6.0000 0.1336 4.0801 4.0801 0.0000 7 O 8.1644 8.0000 -0.1644 2.3140 2.3140 -0.0000 8 C 6.0327 6.0000 -0.0327 3.7855 3.7855 -0.0000 9 H 0.8222 1.0000 0.1778 1.0115 1.0115 0.0000 10 H 1.0166 1.0000 -0.0166 0.9900 0.9900 -0.0000 11 H 0.9946 1.0000 0.0054 0.9798 0.9798 0.0000 12 H 0.9978 1.0000 0.0022 1.0097 1.0097 0.0000 13 H 1.0177 1.0000 -0.0177 0.9785 0.9785 -0.0000 14 H 1.0075 1.0000 -0.0075 1.0057 1.0057 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.2186 B( 0-O , 9-H ) : 0.9585 B( 1-C , 2-C ) : 1.3168 B( 1-C , 8-C ) : 1.3230 B( 2-C , 3-C ) : 1.3556 B( 2-C , 10-H ) : 0.9691 B( 3-C , 4-C ) : 1.3781 B( 3-C , 11-H ) : 0.9738 B( 4-C , 5-C ) : 1.3323 B( 4-C , 12-H ) : 0.9777 B( 5-C , 6-C ) : 0.9857 B( 5-C , 8-C ) : 1.3231 B( 6-C , 7-O ) : 2.1404 B( 6-C , 13-H ) : 0.9236 B( 8-C , 14-H ) : 0.9785 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.771 sec Sum of individual times .... 0.700 sec ( 90.8%) SCF preparation .... 0.381 sec ( 49.4%) Fock matrix formation .... 0.260 sec ( 33.7%) Startup .... 0.001 sec ( 0.4% of F) Split-RI-J .... 0.100 sec ( 38.5% of F) XC integration .... 0.204 sec ( 78.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.059 sec ( 28.8% of XC) Density eval. .... 0.031 sec ( 15.1% of XC) XC-Functional eval. .... 0.012 sec ( 5.6% of XC) XC-Potential eval. .... 0.041 sec ( 20.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.003 sec ( 0.4%) Total Energy calculation .... 0.002 sec ( 0.3%) Population analysis .... 0.030 sec ( 3.9%) Orbital Transformation .... 0.004 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.005 sec ( 0.6%) SOSCF solution .... 0.015 sec ( 1.9%) Finished LeanSCF after 0.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.015279640 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.011505517807 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 15 Number of basis functions ... 156 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 ... 0.439999 -0.160660 0.043948 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 : -419.9962258780511775 Eh Basis : AO X Y Z Electronic contribution: 1.635121947 -0.908668404 0.238717603 Nuclear contribution : -3.297685489 0.859774166 -0.245788110 ----------------------------------------- Total Dipole Moment : -1.662563542 -0.048894238 -0.007070508 ----------------------------------------- Magnitude (a.u.) : 1.663297378 Magnitude (Debye) : 4.227765950 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.121093 0.037416 0.028584 Rotational constants in MHz : 3630.274016 1121.716718 856.933295 Dipole components along the rotational axes: x,y,z [a.u.] : -1.642945 0.259405 0.000583 x,y,z [Debye]: -4.176033 0.659355 0.001481 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 8.0 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 ... 81.661 sec (= 1.361 min) Startup calculation ... 18.659 sec (= 0.311 min) 22.8 % SCF iterations ... 41.673 sec (= 0.695 min) 51.0 % Property calculations ... 0.640 sec (= 0.011 min) 0.8 % SCF Gradient evaluation ... 20.589 sec (= 0.343 min) 25.2 % Geometry relaxation ... 0.100 sec (= 0.002 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 33 seconds 948 msec