***************** * 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 11:49:10 2026 * Host name: algochem-pc1 * Process ID: 14759 * Working dir.: /home/kilian/NMRProject/Vanilla/4-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(O 1,C 0) 1.2759 0.850919 2. B(C 2,C 0) 1.4586 0.485548 3. B(C 3,C 2) 1.3793 0.649924 4. B(C 4,C 3) 1.3987 0.605144 5. B(C 5,C 4) 1.3860 0.633974 6. B(O 6,C 5) 1.3913 0.556855 7. B(C 7,C 5) 1.3848 0.636847 8. B(C 8,C 7) 1.3906 0.623424 9. B(C 8,C 2) 1.3702 0.671928 10. B(H 9,C 0) 1.0816 0.371364 11. B(H 10,C 3) 1.0816 0.371362 12. B(H 11,C 4) 1.0683 0.389992 13. B(H 12,O 6) 1.0127 0.428419 14. B(H 13,C 7) 1.0801 0.373490 15. B(H 14,C 8) 1.0737 0.382344 16. A(O 1,C 0,C 2) 116.8373 0.436862 17. A(O 1,C 0,H 9) 119.9219 0.372148 18. A(C 2,C 0,H 9) 123.2408 0.340451 19. A(C 3,C 2,C 8) 119.9973 0.444174 20. A(C 0,C 2,C 8) 122.2455 0.421492 21. A(C 0,C 2,C 3) 117.7572 0.418995 22. A(C 4,C 3,H 10) 116.2557 0.353300 23. A(C 2,C 3,C 4) 120.0769 0.435858 24. A(C 2,C 3,H 10) 123.6674 0.357605 25. A(C 3,C 4,C 5) 118.4305 0.433913 26. A(C 5,C 4,H 11) 121.2294 0.359075 27. A(C 3,C 4,H 11) 120.3401 0.356245 28. A(O 6,C 5,C 7) 121.5101 0.425040 29. A(C 4,C 5,C 7) 122.3302 0.437922 30. A(C 4,C 5,O 6) 116.1597 0.424696 31. A(C 5,O 6,H 12) 119.4667 0.351599 32. A(C 5,C 7,C 8) 117.3372 0.436599 33. A(C 8,C 7,H 13) 122.4253 0.355431 34. A(C 5,C 7,H 13) 120.2376 0.356718 35. A(C 7,C 8,H 14) 117.4056 0.356847 36. A(C 2,C 8,C 7) 121.8279 0.440844 37. A(C 2,C 8,H 14) 120.7665 0.361428 38. D(C 3,C 2,C 0,H 9) -179.9987 0.016052 39. D(C 8,C 2,C 0,O 1) 179.9999 0.016052 40. D(C 3,C 2,C 0,O 1) 0.0007 0.016052 41. D(C 8,C 2,C 0,H 9) 0.0005 0.016052 42. D(C 4,C 3,C 2,C 8) -0.0001 0.029410 43. D(H 10,C 3,C 2,C 0) -0.0000 0.029410 44. D(C 4,C 3,C 2,C 0) 179.9991 0.029410 45. D(H 10,C 3,C 2,C 8) -179.9992 0.029410 46. D(H 11,C 4,C 3,H 10) -0.0003 0.025269 47. D(C 5,C 4,C 3,H 10) 179.9993 0.025269 48. D(H 11,C 4,C 3,C 2) -179.9995 0.025269 49. D(C 5,C 4,C 3,C 2) 0.0001 0.025269 50. D(C 7,C 5,C 4,C 3) -0.0000 0.027890 51. D(O 6,C 5,C 4,C 3) -179.9997 0.027890 52. D(O 6,C 5,C 4,H 11) -0.0001 0.027890 53. D(C 7,C 5,C 4,H 11) 179.9996 0.027890 54. D(H 12,O 6,C 5,C 7) 115.9166 0.022454 55. D(H 12,O 6,C 5,C 4) -64.0837 0.022454 56. D(H 13,C 7,C 5,O 6) -0.0004 0.028160 57. D(H 13,C 7,C 5,C 4) 179.9999 0.028160 58. D(C 8,C 7,C 5,O 6) 179.9996 0.028160 59. D(C 8,C 7,C 5,C 4) -0.0001 0.028160 60. D(H 14,C 8,C 7,H 13) 0.0006 0.026912 61. D(H 14,C 8,C 7,C 5) -179.9994 0.026912 62. D(C 2,C 8,C 7,H 13) -179.9998 0.026912 63. D(C 2,C 8,C 7,C 5) 0.0002 0.026912 64. D(H 14,C 8,C 2,C 3) 179.9995 0.031589 65. D(H 14,C 8,C 2,C 0) 0.0003 0.031589 66. D(C 7,C 8,C 2,C 3) -0.0001 0.031589 67. D(C 7,C 8,C 2,C 0) -179.9992 0.031589 ----------------------------------------------------------------- Number of atoms .... 15 Number of degrees of freedom .... 67 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.596402 0.131230 -0.074418 O -3.185945 -0.999533 -0.032262 C -1.137897 0.114223 -0.064624 C -0.510146 -1.112736 -0.010985 C 0.886606 -1.185594 0.000668 C 1.609414 -0.003754 -0.042727 O 2.994835 -0.131180 -0.028939 C 0.997237 1.237206 -0.096834 C -0.393078 1.263546 -0.106565 H -3.178461 1.041974 -0.114978 H -1.038777 -2.055724 0.023928 H 1.377187 -2.133676 0.042141 H 3.450537 -0.528115 0.783688 H 1.593759 2.136996 -0.129583 H -0.868870 2.225138 -0.148510 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.906489 0.247989 -0.140630 1 O 8.0000 0 15.999 -6.020564 -1.888844 -0.060966 2 C 6.0000 0 12.011 -2.150314 0.215850 -0.122122 3 C 6.0000 0 12.011 -0.964036 -2.102766 -0.020759 4 C 6.0000 0 12.011 1.675443 -2.240448 0.001262 5 C 6.0000 0 12.011 3.041352 -0.007094 -0.080742 6 O 8.0000 0 15.999 5.659418 -0.247894 -0.054687 7 C 6.0000 0 12.011 1.884505 2.337981 -0.182990 8 C 6.0000 0 12.011 -0.742810 2.387756 -0.201379 9 H 1.0000 0 1.008 -6.006421 1.969045 -0.217277 10 H 1.0000 0 1.008 -1.963004 -3.884755 0.045217 11 H 1.0000 0 1.008 2.602506 -4.032063 0.079635 12 H 1.0000 0 1.008 6.520570 -0.997993 1.480956 13 H 1.0000 0 1.008 3.011768 4.038337 -0.244876 14 H 1.0000 0 1.008 -1.641926 4.204901 -0.280643 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.275916548742 0.00000000 0.00000000 C 1 2 0 1.458637033504 116.83725108 0.00000000 C 3 1 2 1.379266779127 117.75720271 0.00000000 C 4 3 1 1.398699478114 120.07689786 179.99911271 C 5 4 3 1.386030416870 118.43048511 0.00000000 O 6 5 4 1.391337069750 116.15968675 180.00027220 C 6 5 4 1.384799613077 122.33021770 0.00000000 C 3 1 2 1.370203542752 122.24549678 179.99990328 H 1 2 3 1.081615655682 119.92193659 179.99945242 H 4 3 1 1.081617316741 123.66737810 0.00000000 H 5 4 3 1.068292659347 120.34011985 180.00053780 H 7 6 5 1.012711384432 119.46671209 295.91632583 H 8 6 5 1.080061589718 120.23755035 179.99989215 H 9 3 1 1.073683652084 120.76647552 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.411132846861 0.00000000 0.00000000 C 1 2 0 2.756424522118 116.83725108 0.00000000 C 3 1 2 2.606436478165 117.75720271 0.00000000 C 4 3 1 2.643158957294 120.07689786 179.99911271 C 5 4 3 2.619217901169 118.43048511 0.00000000 O 6 5 4 2.629246021800 116.15968675 180.00027220 C 6 5 4 2.616892019076 122.33021770 0.00000000 C 3 1 2 2.589309443531 122.24549678 179.99990328 H 1 2 3 2.043957371401 119.92193659 179.99945242 H 4 3 1 2.043960510347 123.66737810 0.00000000 H 5 4 3 2.018780557044 120.34011985 180.00053780 H 7 6 5 1.913747169281 119.46671209 295.91632583 H 8 6 5 2.041020612335 120.23755035 179.99989215 H 9 3 1 2.028968056908 120.76647552 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 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 C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 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 ... 2422 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6546 la=0 lb=0: 715 shell pairs la=1 lb=0: 872 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 315 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 = 6.48 MB left = 4089.52 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= 400.111551830727 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.511e-04 Time for diagonalization ... 0.005 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 ... 0.009 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 ... 73583 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4906 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 19.7 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 .... 400.1115518307 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 ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 63.997396831 EX = -53.846728817 EC = -2.131042573 EX+EC = -55.977771391 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 ( 0.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.8 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 -419.7705139892765942 0.00e+00 1.66e-02 1.78e-01 2.39e-01 0.700 0.2 Warning: op=0 Small HOMO/LUMO gap ( 0.085) - skipping pre-diagonalization Will do a full diagonalization 2 -419.8707080557296081 -1.00e-01 8.78e-03 7.02e-02 7.94e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -419.9026432804136562 -3.19e-02 3.36e-03 1.56e-02 2.15e-02 0.700 0.4 4 -419.9230534253684368 -2.04e-02 5.73e-03 3.07e-02 1.74e-02 0.000 0.6 5 -419.9693495857449648 -4.63e-02 1.43e-03 7.15e-03 6.59e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -419.9697581385804028 -4.09e-04 6.15e-04 3.84e-03 1.79e-03 0.7 *** Restarting incremental Fock matrix formation *** 7 -419.9697943771545283 -3.62e-05 5.13e-04 3.23e-03 5.41e-04 0.2 8 -419.9697742358538903 2.01e-05 3.34e-04 4.10e-03 1.49e-03 0.2 9 -419.9698020874594135 -2.79e-05 2.15e-04 1.29e-03 2.20e-04 0.3 10 -419.9697976764675218 4.41e-06 1.27e-04 1.09e-03 4.13e-04 0.6 11 -419.9698031482921010 -5.47e-06 1.09e-04 6.44e-04 1.78e-04 1.4 12 -419.9698025768950060 5.71e-07 6.29e-05 4.81e-04 2.17e-04 0.9 13 -419.9698035533298821 -9.76e-07 1.91e-05 1.26e-04 1.93e-05 0.2 14 -419.9698035217466554 3.16e-08 1.11e-05 8.42e-05 3.10e-05 0.5 15 -419.9698035695245721 -4.78e-08 4.64e-06 3.32e-05 5.62e-06 0.2 16 -419.9698035675590404 1.97e-09 2.72e-06 2.15e-05 8.37e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.96980356889247 Eh -11427.95934 eV Components: Nuclear Repulsion : 400.11155183072702 Eh 10887.58884 eV Electronic Energy : -820.08135539961950 Eh -22315.54818 eV One Electron Energy: -1363.74713059367173 Eh -37109.44603 eV Two Electron Energy: 543.66577519405223 Eh 14793.89785 eV Virial components: Potential Energy : -836.29752786572817 Eh -22756.81267 eV Kinetic Energy : 416.32772429683575 Eh 11328.85333 eV Virial Ratio : 2.00874810650241 DFT components: N(Alpha) : 32.000009536031 electrons N(Beta) : 32.000009536031 electrons N(Total) : 64.000019072061 electrons E(X) : -54.678374605139 Eh E(C) : -2.149043577018 Eh E(XC) : -56.827418182157 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.9655e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1550e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7152e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7878e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.3663e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3937e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.782904 -511.1088 1 2.0000 -18.741713 -509.9879 2 2.0000 -9.972275 -271.3594 3 2.0000 -9.968222 -271.2491 4 2.0000 -9.916158 -269.8324 5 2.0000 -9.910742 -269.6850 6 2.0000 -9.909290 -269.6455 7 2.0000 -9.906856 -269.5792 8 2.0000 -9.906055 -269.5575 9 2.0000 -0.941176 -25.6107 10 2.0000 -0.907118 -24.6839 11 2.0000 -0.790908 -21.5217 12 2.0000 -0.691821 -18.8254 13 2.0000 -0.687893 -18.7185 14 2.0000 -0.586667 -15.9640 15 2.0000 -0.567858 -15.4522 16 2.0000 -0.523748 -14.2519 17 2.0000 -0.505500 -13.7554 18 2.0000 -0.458766 -12.4837 19 2.0000 -0.427520 -11.6334 20 2.0000 -0.407275 -11.0825 21 2.0000 -0.390958 -10.6385 22 2.0000 -0.382015 -10.3951 23 2.0000 -0.366756 -9.9799 24 2.0000 -0.351643 -9.5687 25 2.0000 -0.335631 -9.1330 26 2.0000 -0.325802 -8.8655 27 2.0000 -0.303093 -8.2476 28 2.0000 -0.259713 -7.0672 29 2.0000 -0.245710 -6.6861 30 2.0000 -0.224593 -6.1115 31 2.0000 -0.200356 -5.4520 32 0.0000 -0.097102 -2.6423 33 0.0000 -0.054252 -1.4763 34 0.0000 -0.010996 -0.2992 35 0.0000 0.018107 0.4927 36 0.0000 0.045754 1.2450 37 0.0000 0.064821 1.7639 38 0.0000 0.091014 2.4766 39 0.0000 0.113504 3.0886 40 0.0000 0.115612 3.1460 41 0.0000 0.128778 3.5042 42 0.0000 0.183241 4.9862 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.162063 1 O : -0.229598 2 C : 0.056293 3 C : -0.004324 4 C : -0.011689 5 C : 0.183825 6 O : -0.276281 7 C : -0.001421 8 C : -0.005265 9 H : -0.015126 10 H : -0.001553 11 H : -0.029878 12 H : 0.213210 13 H : -0.018153 14 H : -0.022103 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.185340 s : 3.185340 pz : 0.815171 p : 2.579276 px : 0.913614 py : 0.850490 dz2 : 0.003893 d : 0.073321 dxz : 0.007316 dyz : 0.008810 dx2y2 : 0.028776 dxy : 0.024526 1 O s : 3.800453 s : 3.800453 pz : 1.285826 p : 4.414549 px : 1.732067 py : 1.396655 dz2 : 0.001623 d : 0.014597 dxz : 0.001047 dyz : 0.003549 dx2y2 : 0.003879 dxy : 0.004498 2 C s : 3.017032 s : 3.017032 pz : 1.024538 p : 2.886646 px : 0.897072 py : 0.965036 dz2 : 0.002854 d : 0.040029 dxz : 0.004357 dyz : 0.006855 dx2y2 : 0.014091 dxy : 0.011873 3 C s : 3.261570 s : 3.261570 pz : 0.916122 p : 2.709570 px : 0.904074 py : 0.889375 dz2 : 0.002194 d : 0.033184 dxz : 0.005471 dyz : 0.003707 dx2y2 : 0.010551 dxy : 0.011260 4 C s : 3.244370 s : 3.244370 pz : 1.011832 p : 2.736614 px : 0.903269 py : 0.821513 dz2 : 0.002240 d : 0.030705 dxz : 0.004781 dyz : 0.003154 dx2y2 : 0.008538 dxy : 0.011992 5 C s : 2.971339 s : 2.971339 pz : 0.983985 p : 2.772743 px : 0.799814 py : 0.988944 dz2 : 0.004679 d : 0.072093 dxz : 0.012514 dyz : 0.007413 dx2y2 : 0.023781 dxy : 0.023706 6 O s : 3.705453 s : 3.705453 pz : 1.480472 p : 4.559968 px : 1.285664 py : 1.793832 dz2 : 0.002342 d : 0.010860 dxz : 0.002521 dyz : 0.001526 dx2y2 : 0.002819 dxy : 0.001652 7 C s : 3.253648 s : 3.253648 pz : 1.015514 p : 2.716911 px : 0.849479 py : 0.851917 dz2 : 0.002298 d : 0.030863 dxz : 0.004753 dyz : 0.003526 dx2y2 : 0.008500 dxy : 0.011786 8 C s : 3.231181 s : 3.231181 pz : 0.962473 p : 2.739868 px : 0.906222 py : 0.871173 dz2 : 0.002248 d : 0.034216 dxz : 0.006417 dyz : 0.003304 dx2y2 : 0.010588 dxy : 0.011658 9 H s : 0.994219 s : 0.994219 pz : 0.003142 p : 0.020907 px : 0.006908 py : 0.010856 10 H s : 0.977598 s : 0.977598 pz : 0.004482 p : 0.023955 px : 0.007750 py : 0.011722 11 H s : 1.006105 s : 1.006105 pz : 0.005338 p : 0.023773 px : 0.006047 py : 0.012388 12 H s : 0.723580 s : 0.723580 pz : 0.026711 p : 0.063210 px : 0.016574 py : 0.019925 13 H s : 0.994728 s : 0.994728 pz : 0.005209 p : 0.023425 px : 0.007059 py : 0.011157 14 H s : 0.998182 s : 0.998182 pz : 0.005146 p : 0.023921 px : 0.006151 py : 0.012624 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.116388 1 O : -0.170484 2 C : -0.095049 3 C : 0.026791 4 C : -0.044303 5 C : 0.054692 6 O : -0.102639 7 C : -0.043908 8 C : 0.002783 9 H : 0.000143 10 H : 0.035707 11 H : 0.029163 12 H : 0.125403 13 H : 0.036062 14 H : 0.029251 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.899178 s : 2.899178 pz : 0.798908 p : 2.811527 px : 1.022350 py : 0.990269 dz2 : 0.009975 d : 0.172908 dxz : 0.014213 dyz : 0.015436 dx2y2 : 0.074625 dxy : 0.058658 1 O s : 3.600265 s : 3.600265 pz : 1.285171 p : 4.544970 px : 1.748050 py : 1.511749 dz2 : 0.003611 d : 0.025249 dxz : 0.001273 dyz : 0.004377 dx2y2 : 0.006865 dxy : 0.009124 2 C s : 2.848329 s : 2.848329 pz : 0.997425 p : 3.132439 px : 1.052777 py : 1.082237 dz2 : 0.008560 d : 0.114282 dxz : 0.008662 dyz : 0.014826 dx2y2 : 0.044171 dxy : 0.038063 3 C s : 2.858968 s : 2.858968 pz : 0.910673 p : 3.023548 px : 1.057840 py : 1.055035 dz2 : 0.005947 d : 0.090693 dxz : 0.011513 dyz : 0.007480 dx2y2 : 0.032427 dxy : 0.033326 4 C s : 2.862990 s : 2.862990 pz : 0.990134 p : 3.093948 px : 1.064074 py : 1.039740 dz2 : 0.006453 d : 0.087365 dxz : 0.010082 dyz : 0.006163 dx2y2 : 0.028837 dxy : 0.035830 5 C s : 2.848180 s : 2.848180 pz : 0.954181 p : 2.928577 px : 0.869178 py : 1.105218 dz2 : 0.010850 d : 0.168550 dxz : 0.022034 dyz : 0.015457 dx2y2 : 0.059183 dxy : 0.061026 6 O s : 3.438190 s : 3.438190 pz : 1.525323 p : 4.643077 px : 1.342082 py : 1.775673 dz2 : 0.004622 d : 0.021372 dxz : 0.005174 dyz : 0.002554 dx2y2 : 0.005861 dxy : 0.003162 7 C s : 2.861564 s : 2.861564 pz : 0.999161 p : 3.095343 px : 1.054443 py : 1.041738 dz2 : 0.006505 d : 0.087001 dxz : 0.010166 dyz : 0.006822 dx2y2 : 0.028379 dxy : 0.035128 8 C s : 2.849951 s : 2.849951 pz : 0.944689 p : 3.052464 px : 1.057194 py : 1.050581 dz2 : 0.006096 d : 0.094801 dxz : 0.013808 dyz : 0.006641 dx2y2 : 0.033433 dxy : 0.034823 9 H s : 0.928451 s : 0.928451 pz : 0.010488 p : 0.071406 px : 0.022629 py : 0.038289 10 H s : 0.890789 s : 0.890789 pz : 0.013224 p : 0.073504 px : 0.023770 py : 0.036510 11 H s : 0.897867 s : 0.897867 pz : 0.016353 p : 0.072970 px : 0.019025 py : 0.037592 12 H s : 0.716517 s : 0.716517 pz : 0.071563 p : 0.158080 px : 0.036252 py : 0.050265 13 H s : 0.892608 s : 0.892608 pz : 0.015722 p : 0.071329 px : 0.021565 py : 0.034042 14 H s : 0.899276 s : 0.899276 pz : 0.015132 p : 0.071473 px : 0.018857 py : 0.037484 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 5.8379 6.0000 0.1621 4.0232 4.0232 0.0000 1 O 8.2296 8.0000 -0.2296 2.2404 2.2404 -0.0000 2 C 5.9437 6.0000 0.0563 3.6215 3.6215 0.0000 3 C 6.0043 6.0000 -0.0043 3.8467 3.8467 0.0000 4 C 6.0117 6.0000 -0.0117 3.8038 3.8038 -0.0000 5 C 5.8162 6.0000 0.1838 3.9000 3.9000 -0.0000 6 O 8.2763 8.0000 -0.2763 2.1396 2.1396 -0.0000 7 C 6.0014 6.0000 -0.0014 3.8021 3.8021 0.0000 8 C 6.0053 6.0000 -0.0053 3.7856 3.7856 -0.0000 9 H 1.0151 1.0000 -0.0151 0.9824 0.9824 0.0000 10 H 1.0016 1.0000 -0.0016 1.0188 1.0188 0.0000 11 H 1.0299 1.0000 -0.0299 0.9968 0.9968 0.0000 12 H 0.7868 1.0000 0.2132 0.9814 0.9814 -0.0000 13 H 1.0182 1.0000 -0.0182 0.9971 0.9971 0.0000 14 H 1.0221 1.0000 -0.0221 0.9880 0.9880 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-O ) : 2.0467 B( 0-C , 2-C ) : 1.0175 B( 0-C , 9-H ) : 0.9573 B( 2-C , 3-C ) : 1.3119 B( 2-C , 8-C ) : 1.3136 B( 3-C , 4-C ) : 1.3744 B( 3-C , 10-H ) : 0.9820 B( 4-C , 5-C ) : 1.3156 B( 4-C , 11-H ) : 0.9974 B( 5-C , 6-O ) : 1.0766 B( 5-C , 7-C ) : 1.3541 B( 6-O , 12-H ) : 0.9328 B( 7-C , 8-C ) : 1.3447 B( 7-C , 13-H ) : 0.9950 B( 8-C , 14-H ) : 0.9879 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 8 sec Total time .... 8.076 sec Sum of individual times .... 7.688 sec ( 95.2%) SCF preparation .... 0.594 sec ( 7.3%) Fock matrix formation .... 4.691 sec ( 58.1%) Startup .... 0.002 sec ( 0.0% of F) Split-RI-J .... 0.775 sec ( 16.5% of F) XC integration .... 3.119 sec ( 66.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.318 sec ( 10.2% of XC) Density eval. .... 0.181 sec ( 5.8% of XC) XC-Functional eval. .... 0.063 sec ( 2.0% of XC) XC-Potential eval. .... 0.245 sec ( 7.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.103 sec ( 1.3%) Total Energy calculation .... 0.680 sec ( 8.4%) Population analysis .... 0.027 sec ( 0.3%) Orbital Transformation .... 0.031 sec ( 0.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.283 sec ( 3.5%) SOSCF solution .... 1.278 sec ( 15.8%) Finished LeanSCF after 8.1 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 -0.015465039 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -419.985268608392 ------------------------- -------------------- ************************************************************ * 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 ( 0.2 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000389817 0.000035010 -0.000003425 2 O : -0.000327092 -0.000115382 0.000002934 3 C : -0.000205588 0.000021171 -0.000003560 4 C : -0.000081484 -0.000242702 0.000005997 5 C : 0.000200093 -0.000256164 0.000005659 6 C : 0.000265409 -0.000003989 -0.000000133 7 O : 0.000385941 -0.000037498 0.000021669 8 C : 0.000179750 0.000267568 -0.000016297 9 C : -0.000037131 0.000311440 -0.000015022 10 H : -0.000112605 0.000012356 -0.000001141 11 H : -0.000051728 -0.000110400 0.000003758 12 H : 0.000057221 -0.000111587 0.000001626 13 H : 0.000080108 -0.000006282 0.000009735 14 H : 0.000060668 0.000106151 -0.000006176 15 H : -0.000023745 0.000130309 -0.000005624 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 ... 0.0009970499 RMS gradient ... 0.0001486314 MAX gradient ... 0.0003898173 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.019700302 0.095667779 -0.003933957 2 O : -0.010502155 -0.057821355 0.002314069 3 C : 0.026054249 -0.004373283 0.000179255 4 C : -0.034167982 0.025481018 -0.000939410 5 C : 0.035322558 -0.010285364 -0.000222506 6 C : -0.049102404 0.020444092 -0.016539309 7 O : -0.015404803 -0.010635135 -0.009921343 8 C : 0.004645555 0.000105105 0.002388972 9 C : -0.021048975 -0.021401718 0.002833657 10 H : 0.008889736 -0.024587604 0.001047264 11 H : 0.014627917 0.005102178 -0.000039197 12 H : -0.012354693 0.018194789 -0.000522193 13 H : 0.028709384 -0.008472323 0.022988618 14 H : -0.007376165 -0.010475794 -0.000193672 15 H : 0.012007473 -0.016942382 0.000559752 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000366452 0.0000498021 0.0000905839 Norm of the Cartesian gradient ... 0.1574822537 RMS gradient ... 0.0234760683 MAX gradient ... 0.0956677786 ------- TIMINGS ------- Total SCF gradient time .... 0.668 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.022 sec ( 3.3%) RI-J Coulomb gradient .... 0.188 sec ( 28.1%) XC gradient .... 0.391 sec ( 58.4%) 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 .... -419.985268608 Eh Current gradient norm .... 0.157482254 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 .... 0.969121641 Lowest eigenvalues of augmented Hessian: -0.026389094 0.016051859 0.016051915 0.022816211 0.025727104 Length of the computed step .... 0.254439822 The final length of the internal step .... 0.254439822 Converting the step to Cartesian space: Initial RMS(Int)= 0.0310847717 Transforming coordinates: Iter 0: RMS(Cart)= 0.0569148048 RMS(Int)= 1.7159724675 Iter 5: RMS(Cart)= 0.0000000735 RMS(Int)= 0.0000000506 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0144677234 0.0001000000 NO MAX gradient 0.0561710596 0.0003000000 NO RMS step 0.0310847717 0.0020000000 NO MAX step 0.0825410591 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0404 Max(Angles) 4.21 Max(Dihed) 4.73 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(O 1,C 0) 1.2759 0.056171 -0.0339 1.2420 2. B(C 2,C 0) 1.4586 -0.017928 0.0185 1.4772 3. B(C 3,C 2) 1.3793 -0.031471 0.0249 1.4042 4. B(C 4,C 3) 1.3987 -0.003495 0.0028 1.4015 5. B(C 5,C 4) 1.3860 -0.026930 0.0211 1.4071 6. B(O 6,C 5) 1.3913 0.015127 -0.0137 1.3776 7. B(C 7,C 5) 1.3848 -0.018884 0.0147 1.3995 8. B(C 8,C 7) 1.3906 -0.011812 0.0098 1.4004 9. B(C 8,C 2) 1.3702 -0.038354 0.0295 1.3997 10. B(H 9,C 0) 1.0816 -0.025525 0.0340 1.1156 11. B(H 10,C 3) 1.0816 -0.011599 0.0154 1.0970 12. B(H 11,C 4) 1.0683 -0.021841 0.0278 1.0961 13. B(H 12,O 6) 1.0127 0.034688 -0.0404 0.9724 14. B(H 13,C 7) 1.0801 -0.012795 0.0169 1.0970 15. B(H 14,C 8) 1.0737 -0.020517 0.0266 1.1002 16. A(O 1,C 0,C 2) 116.84 -0.031924 4.21 121.05 17. A(O 1,C 0,H 9) 119.92 0.010086 -1.14 118.78 18. A(C 2,C 0,H 9) 123.24 0.021838 -3.07 120.17 19. A(C 3,C 2,C 8) 120.00 0.005417 -0.56 119.44 20. A(C 0,C 2,C 8) 122.25 0.005579 -0.78 121.46 21. A(C 0,C 2,C 3) 117.76 -0.010996 1.34 119.10 22. A(C 4,C 3,H 10) 116.26 -0.010590 1.58 117.84 23. A(C 2,C 3,C 4) 120.08 0.000192 -0.02 120.06 24. A(C 2,C 3,H 10) 123.67 0.010399 -1.57 122.10 25. A(C 3,C 4,C 5) 118.43 -0.007644 0.89 119.32 26. A(C 5,C 4,H 11) 121.23 0.006463 -0.84 120.39 27. A(C 3,C 4,H 11) 120.34 0.001181 -0.05 120.29 28. A(O 6,C 5,C 7) 121.51 0.013550 -1.66 119.85 29. A(C 4,C 5,C 7) 122.33 0.005813 -0.86 121.47 30. A(C 4,C 5,O 6) 116.16 -0.019363 2.52 118.68 31. A(C 5,O 6,H 12) 119.47 0.027536 -4.17 115.29 32. A(C 5,C 7,C 8) 117.34 -0.006128 0.77 118.10 33. A(C 8,C 7,H 13) 122.43 0.002682 -0.33 122.10 34. A(C 5,C 7,H 13) 120.24 0.003445 -0.44 119.80 35. A(C 7,C 8,H 14) 117.41 -0.004475 0.60 118.00 36. A(C 2,C 8,C 7) 121.83 0.002350 -0.22 121.61 37. A(C 2,C 8,H 14) 120.77 0.002125 -0.38 120.38 38. D(C 3,C 2,C 0,H 9) -180.00 -0.000044 0.05 -179.95 39. D(C 8,C 2,C 0,O 1) 180.00 0.000085 -0.10 179.90 40. D(C 3,C 2,C 0,O 1) 0.00 -0.000013 0.01 0.01 41. D(C 8,C 2,C 0,H 9) 0.00 0.000054 -0.06 -0.06 42. D(C 4,C 3,C 2,C 8) -0.00 -0.000094 0.09 0.09 43. D(H 10,C 3,C 2,C 0) -0.00 -0.000225 0.23 0.23 44. D(C 4,C 3,C 2,C 0) 180.00 0.000001 -0.01 179.99 45. D(H 10,C 3,C 2,C 8) -180.00 -0.000321 0.33 -179.66 46. D(H 11,C 4,C 3,H 10) -0.00 -0.000406 0.45 0.45 47. D(C 5,C 4,C 3,H 10) 180.00 -0.000046 0.06 180.06 48. D(H 11,C 4,C 3,C 2) -180.00 -0.000616 0.67 -179.33 49. D(C 5,C 4,C 3,C 2) 0.00 -0.000256 0.28 0.28 50. D(C 7,C 5,C 4,C 3) -0.00 0.000356 -0.39 -0.39 51. D(O 6,C 5,C 4,C 3) -180.00 -0.001594 1.70 -178.30 52. D(O 6,C 5,C 4,H 11) -0.00 -0.001230 1.31 1.31 53. D(C 7,C 5,C 4,H 11) 180.00 0.000719 -0.78 179.22 54. D(H 12,O 6,C 5,C 7) 115.92 -0.004114 4.73 120.65 55. D(H 12,O 6,C 5,C 4) -64.08 -0.002182 2.66 -61.43 56. D(H 13,C 7,C 5,O 6) -0.00 0.001689 -1.80 -1.80 57. D(H 13,C 7,C 5,C 4) 180.00 -0.000363 0.40 180.40 58. D(C 8,C 7,C 5,O 6) 180.00 0.001954 -2.08 177.92 59. D(C 8,C 7,C 5,C 4) -0.00 -0.000098 0.12 0.12 60. D(H 14,C 8,C 7,H 13) 0.00 0.000312 -0.33 -0.33 61. D(H 14,C 8,C 7,C 5) -180.00 0.000041 -0.05 -180.04 62. D(C 2,C 8,C 7,H 13) -180.00 0.000002 -0.01 -180.01 63. D(C 2,C 8,C 7,C 5) 0.00 -0.000269 0.27 0.27 64. D(H 14,C 8,C 2,C 3) 180.00 0.000046 -0.05 179.95 65. D(H 14,C 8,C 2,C 0) 0.00 -0.000054 0.06 0.06 66. D(C 7,C 8,C 2,C 3) -0.00 0.000367 -0.38 -0.38 67. D(C 7,C 8,C 2,C 0) -180.00 0.000267 -0.27 -180.27 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.301 %) Internal coordinates : 0.000 s ( 1.239 %) B/P matrices and projection : 0.001 s (33.333 %) Hessian update/contruction : 0.000 s (11.214 %) Making the step : 0.000 s (28.377 %) Converting the step to Cartesian: 0.000 s ( 3.903 %) Storing new data : 0.000 s ( 1.983 %) Checking convergence : 0.000 s ( 1.487 %) Final printing : 0.000 s (17.162 %) Total time : 0.002 s Time for energy+gradient : 12.136 s Time for complete geometry iter : 12.809 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.624709 0.113890 -0.079890 O -3.287910 -0.935618 -0.043148 C -1.147973 0.083075 -0.061781 C -0.491424 -1.156733 -0.002127 C 0.908927 -1.209354 0.015654 C 1.644012 -0.010033 -0.020633 O 3.019797 -0.078497 -0.039180 C 1.007895 1.235082 -0.082365 C -0.392096 1.260349 -0.105026 H -3.164528 1.088978 -0.127905 H -1.040200 -2.106186 0.027877 H 1.425403 -2.175450 0.050834 H 3.425143 -0.502370 0.736381 H 1.608044 2.152739 -0.115910 H -0.890384 2.240130 -0.152780 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.959981 0.215220 -0.150970 1 O 8.0000 0 15.999 -6.213249 -1.768061 -0.081538 2 C 6.0000 0 12.011 -2.169354 0.156988 -0.116750 3 C 6.0000 0 12.011 -0.928657 -2.185909 -0.004019 4 C 6.0000 0 12.011 1.717623 -2.285348 0.029582 5 C 6.0000 0 12.011 3.106733 -0.018960 -0.038991 6 O 8.0000 0 15.999 5.706589 -0.148337 -0.074039 7 C 6.0000 0 12.011 1.904646 2.333968 -0.155648 8 C 6.0000 0 12.011 -0.740954 2.381715 -0.198470 9 H 1.0000 0 1.008 -5.980091 2.057870 -0.241706 10 H 1.0000 0 1.008 -1.965693 -3.980115 0.052679 11 H 1.0000 0 1.008 2.693622 -4.111005 0.096062 12 H 1.0000 0 1.008 6.472581 -0.949342 1.391558 13 H 1.0000 0 1.008 3.038763 4.068086 -0.219039 14 H 1.0000 0 1.008 -1.682581 4.233232 -0.288712 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.242035120485 0.00000000 0.00000000 C 1 2 0 1.477168678754 121.05206338 0.00000000 C 3 1 2 1.404186051036 119.10213865 0.00000000 C 4 3 1 1.401452435672 120.05881867 179.98227114 C 5 4 3 1.407138141875 119.31807162 0.28909104 O 6 5 4 1.377612193988 118.66541067 181.73564936 C 6 5 4 1.399560088208 121.46378180 359.60445544 C 3 1 2 1.399712508648 121.46247444 179.89618013 H 1 2 3 1.115574952980 118.78152550 179.95773130 H 4 3 1 1.097048584067 122.10144627 0.22849870 H 5 4 3 1.096050405513 120.28809480 180.68703124 H 7 6 5 0.972351649656 115.29280546 298.56145326 H 8 6 5 1.096994207013 119.79506820 180.38652567 H 9 3 1 1.100245933226 120.38216264 0.06176947 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.347106226429 0.00000000 0.00000000 C 1 2 0 2.791444256452 121.05206338 0.00000000 C 3 1 2 2.653527077531 119.10213865 0.00000000 C 4 3 1 2.648361293137 120.05881867 179.98227114 C 5 4 3 2.659105720739 119.31807162 0.28909104 O 6 5 4 2.603309765388 118.66541067 181.73564936 C 6 5 4 2.644785274680 121.46378180 359.60445544 C 3 1 2 2.645073307569 121.46247444 179.89618013 H 1 2 3 2.108131142995 118.78152550 179.95773130 H 4 3 1 2.073121379493 122.10144627 0.22849870 H 5 4 3 2.071235095394 120.28809480 180.68703124 H 7 6 5 1.837478323716 115.29280546 298.56145326 H 8 6 5 2.073018621752 119.79506820 180.38652567 H 9 3 1 2.079163493758 120.38216264 0.06176947 ************************************************************ * 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 ... 2419 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6530 la=0 lb=0: 714 shell pairs la=1 lb=0: 870 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 315 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 = 6.66 MB left = 4089.34 MB needed = 0.37 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.338788080221 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 ... 0.001 sec Total time needed ... 0.007 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 ... 73613 Total number of batches ... 1159 Average number of points per batch ... 63 Average number of grid points per atom ... 4908 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 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 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 9.2 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 -419.9799588343191772 0.00e+00 3.32e-03 3.00e-02 3.46e-02 0.700 0.3 2 -419.9821687223868594 -2.21e-03 2.71e-03 2.24e-02 2.63e-02 0.700 0.3 ***Turning on AO-DIIS*** 3 -419.9837471770809998 -1.58e-03 1.94e-03 1.32e-02 1.89e-02 0.700 0.4 4 -419.9848283534745406 -1.08e-03 4.79e-03 3.93e-02 1.33e-02 0.000 0.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9873799563671355 -2.55e-03 2.49e-04 1.88e-03 1.24e-03 0.7 *** Restarting incremental Fock matrix formation *** 6 -419.9873826547689077 -2.70e-06 4.20e-04 4.46e-03 5.31e-04 0.2 7 -419.9873473033322853 3.54e-05 3.42e-04 3.79e-03 1.68e-03 0.2 8 -419.9873874426685916 -4.01e-05 1.82e-04 1.82e-03 1.76e-04 1.0 9 -419.9873836402059624 3.80e-06 1.22e-04 1.11e-03 3.84e-04 0.8 10 -419.9873883414784359 -4.70e-06 4.97e-05 3.06e-04 5.82e-05 1.1 11 -419.9873880187122950 3.23e-07 3.42e-05 2.16e-04 1.07e-04 0.6 12 -419.9873884329557541 -4.14e-07 7.44e-06 6.23e-05 7.28e-06 0.4 13 -419.9873884262794945 6.68e-09 5.02e-06 4.48e-05 1.40e-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 : -419.98738843399815 Eh -11428.43785 eV Components: Nuclear Repulsion : 396.33878808022087 Eh 10784.92672 eV Electronic Energy : -816.32617651421901 Eh -22213.36457 eV One Electron Energy: -1356.11537327542169 Eh -36901.77536 eV Two Electron Energy: 539.78919676120267 Eh 14688.41079 eV Virial components: Potential Energy : -836.04156527283226 Eh -22749.84757 eV Kinetic Energy : 416.05417683883411 Eh 11321.40972 eV Virial Ratio : 2.00945360439606 DFT components: N(Alpha) : 32.000014148902 electrons N(Beta) : 32.000014148902 electrons N(Total) : 64.000028297803 electrons E(X) : -54.617608791668 Eh E(C) : -2.144833544007 Eh E(XC) : -56.762442335675 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.6763e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4805e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.0201e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2419e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3952e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4699e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 7 sec Finished LeanSCF after 7.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015294148 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.002682582115 ------------------------- -------------------- ************************************************************ * 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 ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000385355 0.000034168 -0.000005434 2 O : -0.000330997 -0.000098724 0.000000740 3 C : -0.000210738 0.000016920 -0.000003994 4 C : -0.000069906 -0.000261545 0.000007913 5 C : 0.000193155 -0.000263147 0.000008706 6 C : 0.000268550 -0.000003882 0.000002608 7 O : 0.000382370 -0.000024303 0.000015641 8 C : 0.000181168 0.000268360 -0.000013731 9 C : -0.000041430 0.000316350 -0.000015290 10 H : -0.000111009 0.000012080 -0.000001734 11 H : -0.000044199 -0.000112589 0.000003757 12 H : 0.000053324 -0.000110703 0.000001895 13 H : 0.000079423 -0.000005725 0.000010565 14 H : 0.000058958 0.000103917 -0.000005558 15 H : -0.000023314 0.000128823 -0.000006082 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 ... 0.0010000454 RMS gradient ... 0.0001490780 MAX gradient ... 0.0003853551 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.013556350 0.039359661 -0.001400247 2 O : -0.008150917 -0.022078232 0.000766038 3 C : 0.008819940 -0.004386904 0.000274042 4 C : -0.016854852 0.009378623 -0.000836169 5 C : 0.015648476 -0.004055557 -0.001454611 6 C : -0.022070372 0.013614060 -0.007244563 7 O : -0.001279503 -0.016200822 0.007312318 8 C : 0.005585129 0.000976925 0.002268070 9 C : -0.006659386 -0.011372102 0.001177612 10 H : -0.003275283 -0.009383112 0.000340045 11 H : 0.007174307 -0.002181220 0.000301511 12 H : -0.002923831 0.001225648 0.000108931 13 H : 0.008248778 0.005867124 -0.001278033 14 H : -0.001070374 -0.000610086 -0.000280441 15 H : 0.003251538 -0.000154004 -0.000054503 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000156136 0.0000171197 0.0001260025 Norm of the Cartesian gradient ... 0.0675211029 RMS gradient ... 0.0100654517 MAX gradient ... 0.0393596607 ------- TIMINGS ------- Total SCF gradient time .... 0.960 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.061 sec ( 6.3%) RI-J Coulomb gradient .... 0.299 sec ( 31.1%) XC gradient .... 0.558 sec ( 58.1%) 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 .... -420.002682582 Eh Current gradient norm .... 0.067521103 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 .... 0.957558631 Lowest eigenvalues of augmented Hessian: -0.007804886 0.016051864 0.016053156 0.023670088 0.025727066 Length of the computed step .... 0.301014009 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.015052 iter: 5 x= -0.006760 g= 8.379871 f(x)= 0.031978 iter: 10 x= -0.007929 g= 4.876503 f(x)= -0.000000 The output lambda is .... -0.007929 (10 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0366508333 Transforming coordinates: Iter 0: RMS(Cart)= 0.0444536103 RMS(Int)= 1.7161110351 Iter 5: RMS(Cart)= 0.0000043885 RMS(Int)= 0.0000035159 done Storing new coordinates .... done The predicted energy change is .... -0.004253644 Previously predicted energy change .... -0.014048757 Actually observed energy change .... -0.017413974 Ratio of predicted to observed change .... 1.239538407 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0174139737 0.0000050000 NO RMS gradient 0.0052691391 0.0001000000 NO MAX gradient 0.0230291121 0.0003000000 NO RMS step 0.0366508333 0.0020000000 NO MAX step 0.1887480064 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0246 Max(Angles) 4.17 Max(Dihed) 10.81 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(O 1,C 0) 1.2420 0.023029 -0.0246 1.2175 2. B(C 2,C 0) 1.4772 -0.001961 0.0050 1.4822 3. B(C 3,C 2) 1.4042 -0.006421 0.0103 1.4145 4. B(C 4,C 3) 1.4015 0.002736 -0.0032 1.3982 5. B(C 5,C 4) 1.4071 -0.006066 0.0095 1.4166 6. B(O 6,C 5) 1.3776 0.007392 -0.0116 1.3661 7. B(C 7,C 5) 1.3996 -0.006064 0.0088 1.4084 8. B(C 8,C 7) 1.4004 -0.000551 0.0019 1.4023 9. B(C 8,C 2) 1.3997 -0.008004 0.0125 1.4122 10. B(H 9,C 0) 1.1156 -0.006630 0.0167 1.1323 11. B(H 10,C 3) 1.0970 -0.001693 0.0049 1.1020 12. B(H 11,C 4) 1.0961 -0.002454 0.0075 1.1035 13. B(H 12,O 6) 0.9724 -0.000137 -0.0039 0.9685 14. B(H 13,C 7) 1.0970 -0.001087 0.0038 1.1008 15. B(H 14,C 8) 1.1002 -0.001608 0.0058 1.1060 16. A(O 1,C 0,C 2) 121.05 -0.012876 3.03 124.09 17. A(O 1,C 0,H 9) 118.78 -0.001371 0.42 119.20 18. A(C 2,C 0,H 9) 120.17 0.014247 -3.45 116.72 19. A(C 3,C 2,C 8) 119.44 0.000935 -0.21 119.23 20. A(C 0,C 2,C 8) 121.46 0.001992 -0.48 120.98 21. A(C 0,C 2,C 3) 119.10 -0.002927 0.69 119.79 22. A(C 4,C 3,H 10) 117.84 -0.007300 1.84 119.68 23. A(C 2,C 3,C 4) 120.06 -0.000551 0.09 120.15 24. A(C 2,C 3,H 10) 122.10 0.007852 -1.93 120.17 25. A(C 3,C 4,C 5) 119.32 -0.003241 0.68 120.00 26. A(C 5,C 4,H 11) 120.39 0.003695 -0.85 119.54 27. A(C 3,C 4,H 11) 120.29 -0.000453 0.17 120.45 28. A(O 6,C 5,C 7) 119.84 0.005198 -1.16 118.67 29. A(C 4,C 5,C 7) 121.46 0.004822 -1.04 120.42 30. A(C 4,C 5,O 6) 118.67 -0.010000 2.19 120.85 31. A(C 5,O 6,H 12) 115.29 0.016302 -4.17 111.12 32. A(C 5,C 7,C 8) 118.11 -0.004187 0.91 119.02 33. A(C 8,C 7,H 13) 122.10 0.001503 -0.32 121.78 34. A(C 5,C 7,H 13) 119.80 0.002685 -0.60 119.20 35. A(C 7,C 8,H 14) 118.00 -0.004054 0.93 118.93 36. A(C 2,C 8,C 7) 121.61 0.002223 -0.43 121.18 37. A(C 2,C 8,H 14) 120.38 0.001832 -0.50 119.88 38. D(C 3,C 2,C 0,H 9) -179.95 0.000011 -0.06 -180.01 39. D(C 8,C 2,C 0,O 1) 179.90 -0.000061 0.26 180.16 40. D(C 3,C 2,C 0,O 1) 0.01 -0.000086 0.29 0.29 41. D(C 8,C 2,C 0,H 9) -0.06 0.000035 -0.09 -0.15 42. D(C 4,C 3,C 2,C 8) 0.09 0.000047 -0.13 -0.04 43. D(H 10,C 3,C 2,C 0) 0.23 -0.000129 0.25 0.48 44. D(C 4,C 3,C 2,C 0) 179.98 0.000072 -0.15 179.83 45. D(H 10,C 3,C 2,C 8) -179.66 -0.000154 0.27 -179.39 46. D(H 11,C 4,C 3,H 10) 0.45 -0.000121 0.15 0.60 47. D(C 5,C 4,C 3,H 10) -179.95 0.000047 -0.08 -180.03 48. D(H 11,C 4,C 3,C 2) -179.31 -0.000350 0.52 -178.79 49. D(C 5,C 4,C 3,C 2) 0.29 -0.000182 0.30 0.59 50. D(C 7,C 5,C 4,C 3) -0.40 0.000130 -0.20 -0.60 51. D(O 6,C 5,C 4,C 3) -178.26 -0.000603 0.73 -177.54 52. D(O 6,C 5,C 4,H 11) 1.34 -0.000453 0.50 1.84 53. D(C 7,C 5,C 4,H 11) 179.21 0.000281 -0.43 178.78 54. D(H 12,O 6,C 5,C 7) 120.66 -0.004540 10.81 131.47 55. D(H 12,O 6,C 5,C 4) -61.44 -0.003820 9.91 -51.53 56. D(H 13,C 7,C 5,O 6) -1.77 0.000444 -0.92 -2.69 57. D(H 13,C 7,C 5,C 4) -179.61 0.000020 0.01 -179.61 58. D(C 8,C 7,C 5,O 6) 177.96 0.000474 -0.99 176.97 59. D(C 8,C 7,C 5,C 4) 0.11 0.000050 -0.07 0.05 60. D(H 14,C 8,C 7,H 13) -0.33 0.000054 -0.08 -0.41 61. D(H 14,C 8,C 7,C 5) 179.95 0.000020 -0.01 179.95 62. D(C 2,C 8,C 7,H 13) 180.00 -0.000124 0.17 180.17 63. D(C 2,C 8,C 7,C 5) 0.28 -0.000158 0.24 0.52 64. D(H 14,C 8,C 2,C 3) 179.95 -0.000049 0.11 180.06 65. D(H 14,C 8,C 2,C 0) 0.06 -0.000069 0.13 0.20 66. D(C 7,C 8,C 2,C 3) -0.38 0.000114 -0.15 -0.53 67. D(C 7,C 8,C 2,C 0) 179.73 0.000094 -0.12 179.60 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.953 %) Internal coordinates : 0.000 s ( 1.003 %) B/P matrices and projection : 0.001 s (25.627 %) Hessian update/contruction : 0.000 s (10.532 %) Making the step : 0.001 s (40.221 %) Converting the step to Cartesian: 0.000 s ( 3.761 %) Storing new data : 0.000 s ( 1.655 %) Checking convergence : 0.000 s ( 1.805 %) Final printing : 0.000 s (14.393 %) Total time : 0.002 s Time for energy+gradient : 11.867 s Time for complete geometry iter : 12.505 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.632005 0.093027 -0.087396 O -3.334176 -0.900764 -0.047443 C -1.150350 0.064839 -0.060396 C -0.472107 -1.174449 0.009875 C 0.925483 -1.209648 0.032178 C 1.665171 -0.001991 -0.002901 O 3.030811 -0.017834 -0.032892 C 1.002177 1.238627 -0.073019 C -0.399528 1.260007 -0.106718 H -3.120842 1.112824 -0.143758 H -1.042217 -2.117109 0.036718 H 1.460187 -2.174370 0.066549 H 3.389019 -0.572597 0.675569 H 1.597041 2.164320 -0.105561 H -0.918665 2.235117 -0.160804 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.973769 0.175795 -0.165154 1 O 8.0000 0 15.999 -6.300679 -1.702196 -0.089655 2 C 6.0000 0 12.011 -2.173847 0.122529 -0.114131 3 C 6.0000 0 12.011 -0.892153 -2.219387 0.018661 4 C 6.0000 0 12.011 1.748909 -2.285903 0.060807 5 C 6.0000 0 12.011 3.146717 -0.003762 -0.005482 6 O 8.0000 0 15.999 5.727404 -0.033702 -0.062156 7 C 6.0000 0 12.011 1.893840 2.340666 -0.137985 8 C 6.0000 0 12.011 -0.754998 2.381068 -0.201668 9 H 1.0000 0 1.008 -5.897537 2.102932 -0.271664 10 H 1.0000 0 1.008 -1.969504 -4.000756 0.069387 11 H 1.0000 0 1.008 2.759354 -4.108963 0.125760 12 H 1.0000 0 1.008 6.404318 -1.082051 1.276640 13 H 1.0000 0 1.008 3.017970 4.089973 -0.199482 14 H 1.0000 0 1.008 -1.736026 4.223759 -0.303876 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.217480752397 0.00000000 0.00000000 C 1 2 0 1.482168874852 124.08480185 0.00000000 C 3 1 2 1.414491855589 119.79490067 0.29447493 C 4 3 1 1.398210793251 120.14112052 179.83096610 C 5 4 3 1.416617565684 120.00418272 0.59534587 O 6 5 4 1.366061636747 120.84028586 182.49365085 C 6 5 4 1.408407020956 120.42218156 359.39919006 C 8 6 5 1.402272699430 119.02403196 0.03779782 H 1 2 3 1.132309282875 119.19632545 180.31647518 H 4 3 1 1.101976809954 120.17298458 0.46814128 H 5 4 3 1.103529824244 120.45287974 181.22896936 H 7 6 5 0.968498967710 111.12037410 308.44881337 H 8 6 5 1.100831850864 119.19724535 180.37646986 H 9 8 6 1.106014660855 118.93412803 179.94206426 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.300705195351 0.00000000 0.00000000 C 1 2 0 2.800893257693 124.08480185 0.00000000 C 3 1 2 2.673002225726 119.79490067 0.29447493 C 4 3 1 2.642235476736 120.14112052 179.83096610 C 5 4 3 2.677019235645 120.00418272 0.59534587 O 6 5 4 2.581482375508 120.84028586 182.49365085 C 6 5 4 2.661503554699 120.42218156 359.39919006 C 8 6 5 2.649911366996 119.02403196 0.03779782 H 1 2 3 2.139754443531 119.19632545 180.31647518 H 4 3 1 2.082434376745 120.17298458 0.46814128 H 5 4 3 2.085369148435 120.45287974 181.22896936 H 7 6 5 1.830197809957 111.12037410 308.44881337 H 8 6 5 2.080270717630 119.19724535 180.37646986 H 9 8 6 2.090064809118 118.93412803 179.94206426 ************************************************************ * 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 ... 2416 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6521 la=0 lb=0: 714 shell pairs la=1 lb=0: 869 shell pairs la=1 lb=1: 279 shell pairs la=2 lb=0: 315 shell pairs la=2 lb=1: 198 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 = 6.66 MB left = 4089.34 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= 395.309129047163 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.884e-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 ... 0.002 sec Total time needed ... 0.005 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 ... 73622 Total number of batches ... 1158 Average number of points per batch ... 63 Average number of grid points per atom ... 4908 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 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 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 9.2 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 -419.9860845054639071 0.00e+00 1.85e-03 1.97e-02 3.67e-02 0.700 0.3 2 -419.9880237132190928 -1.94e-03 1.60e-03 1.74e-02 2.75e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -419.9894509606206725 -1.43e-03 1.18e-03 1.25e-02 1.96e-02 0.700 0.3 4 -419.9904378513912775 -9.87e-04 2.88e-03 2.97e-02 1.39e-02 0.000 0.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9927527317907447 -2.31e-03 1.91e-04 1.87e-03 1.56e-03 0.8 *** Restarting incremental Fock matrix formation *** 6 -419.9927531749097511 -4.43e-07 4.39e-04 5.05e-03 6.15e-04 0.1 7 -419.9927166841102348 3.65e-05 3.53e-04 4.44e-03 1.93e-03 0.1 8 -419.9927580991285936 -4.14e-05 1.07e-04 9.89e-04 9.88e-05 0.7 9 -419.9927568212020219 1.28e-06 6.96e-05 5.21e-04 2.18e-04 0.2 10 -419.9927584730234571 -1.65e-06 3.29e-05 2.07e-04 4.65e-05 0.1 11 -419.9927583275437541 1.45e-07 2.27e-05 1.50e-04 7.97e-05 0.1 12 -419.9927585150023219 -1.87e-07 4.66e-06 3.45e-05 1.03e-05 0.1 13 -419.9927585096360758 5.37e-09 3.38e-06 2.39e-05 2.50e-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 : -419.99275851664930 Eh -11428.58398 eV Components: Nuclear Repulsion : 395.30912904716325 Eh 10756.90827 eV Electronic Energy : -815.30188756381256 Eh -22185.49225 eV One Electron Energy: -1353.94636335701739 Eh -36842.75360 eV Two Electron Energy: 538.64447579320483 Eh 14657.26135 eV Virial components: Potential Energy : -836.00683704053290 Eh -22748.90257 eV Kinetic Energy : 416.01407852388360 Eh 11320.31859 eV Virial Ratio : 2.00956381093371 DFT components: N(Alpha) : 32.000006360322 electrons N(Beta) : 32.000006360322 electrons N(Total) : 64.000012720644 electrons E(X) : -54.605099224219 Eh E(C) : -2.144053733120 Eh E(XC) : -56.749152957339 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.3662e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3894e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3768e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5619e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4994e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.8012e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 4 sec Finished LeanSCF after 4.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015244351 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.008002867414 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000382372 0.000031607 -0.000007750 2 O : -0.000334219 -0.000091603 -0.000000484 3 C : -0.000212707 0.000013620 -0.000004825 4 C : -0.000062382 -0.000270234 0.000009769 5 C : 0.000192409 -0.000264558 0.000011921 6 C : 0.000271274 -0.000002646 0.000004579 7 O : 0.000380905 -0.000017883 0.000016276 8 C : 0.000180942 0.000268306 -0.000012426 9 C : -0.000046767 0.000317294 -0.000016602 10 H : -0.000110639 0.000011850 -0.000002395 11 H : -0.000041515 -0.000113093 0.000004031 12 H : 0.000052413 -0.000110192 0.000002543 13 H : 0.000078396 -0.000003265 0.000007220 14 H : 0.000058554 0.000102838 -0.000005069 15 H : -0.000024292 0.000127960 -0.000006786 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 ... 0.0010016764 RMS gradient ... 0.0001493211 MAX gradient ... 0.0003823725 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000188123 -0.001489572 -0.000457352 2 O : 0.003619616 0.006841149 -0.000108014 3 C : 0.000126331 -0.002165697 0.000289309 4 C : -0.005987929 0.000789525 -0.000332598 5 C : 0.003605045 -0.001834362 -0.002194942 6 C : -0.002672795 0.005818461 -0.000260021 7 O : -0.000448757 -0.012465563 0.001789046 8 C : 0.004374540 0.001692258 0.002279156 9 C : -0.001637966 -0.002523559 0.000138762 10 H : -0.004771820 -0.002567181 0.000258561 11 H : 0.002572477 -0.002845185 0.000182458 12 H : 0.000024417 -0.001776365 0.000111374 13 H : 0.000785607 0.008535345 -0.001349084 14 H : 0.000194769 0.001233720 -0.000190186 15 H : 0.000404587 0.002757026 -0.000156470 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000131269 -0.0000172573 0.0001036498 Norm of the Cartesian gradient ... 0.0222053315 RMS gradient ... 0.0033101754 MAX gradient ... 0.0124655634 ------- TIMINGS ------- Total SCF gradient time .... 1.025 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.046 sec ( 4.5%) RI-J Coulomb gradient .... 0.297 sec ( 28.9%) XC gradient .... 0.610 sec ( 59.5%) 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 .... -420.008002867 Eh Current gradient norm .... 0.022205332 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 .... 0.911457793 Lowest eigenvalues of augmented Hessian: -0.004394044 0.016051258 0.016080955 0.017721853 0.025726944 Length of the computed step .... 0.451357815 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013004 iter: 5 x= 0.006727 g= 1107.102122 f(x)= 2.553947 iter: 10 x= -0.004447 g= 22.380407 f(x)= 0.004150 The output lambda is .... -0.004450 (13 iterations) The final length of the internal step .... 0.439528298 Converting the step to Cartesian space: Initial RMS(Int)= 0.0536969280 Transforming coordinates: Iter 0: RMS(Cart)= 0.0653079548 RMS(Int)= 1.0847469590 Iter 5: RMS(Cart)= 0.0000702753 RMS(Int)= 0.0000543730 Iter 10: RMS(Cart)= 0.0000001479 RMS(Int)= 0.0000001236 done Storing new coordinates .... done The predicted energy change is .... -0.002571950 Previously predicted energy change .... -0.004253644 Actually observed energy change .... -0.005320285 Ratio of predicted to observed change .... 1.250759365 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0053202853 0.0000050000 NO RMS gradient 0.0022914681 0.0001000000 NO MAX gradient 0.0076766808 0.0003000000 NO RMS step 0.0536969280 0.0020000000 NO MAX step 0.3000000000 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0100 Max(Angles) 3.12 Max(Dihed) 17.19 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(O 1,C 0) 1.2175 -0.007677 -0.0056 1.2119 2. B(C 2,C 0) 1.4822 0.001398 0.0016 1.4838 3. B(C 3,C 2) 1.4145 0.002216 0.0038 1.4182 4. B(C 4,C 3) 1.3982 0.002769 -0.0043 1.3940 5. B(C 5,C 4) 1.4166 0.001847 0.0035 1.4201 6. B(O 6,C 5) 1.3661 0.000372 -0.0060 1.3600 7. B(C 7,C 5) 1.4084 -0.000006 0.0048 1.4132 8. B(C 8,C 7) 1.4023 0.003084 -0.0020 1.4003 9. B(C 8,C 2) 1.4122 0.002924 0.0043 1.4165 10. B(H 9,C 0) 1.1323 -0.000263 0.0100 1.1424 11. B(H 10,C 3) 1.1020 0.001108 0.0012 1.1031 12. B(H 11,C 4) 1.1035 0.001568 0.0026 1.1062 13. B(H 12,O 6) 0.9685 -0.005585 0.0040 0.9725 14. B(H 13,C 7) 1.1008 0.001148 0.0009 1.1017 15. B(H 14,C 8) 1.1060 0.002248 0.0005 1.1065 16. A(O 1,C 0,C 2) 124.08 -0.002349 2.01 126.10 17. A(O 1,C 0,H 9) 119.20 -0.004617 1.09 120.29 18. A(C 2,C 0,H 9) 116.72 0.006964 -3.10 113.62 19. A(C 3,C 2,C 8) 119.22 -0.000283 -0.10 119.12 20. A(C 0,C 2,C 8) 120.98 0.000912 -0.42 120.57 21. A(C 0,C 2,C 3) 119.79 -0.000630 0.52 120.32 22. A(C 4,C 3,H 10) 119.68 -0.003456 1.61 121.29 23. A(C 2,C 3,C 4) 120.14 -0.000741 0.16 120.30 24. A(C 2,C 3,H 10) 120.17 0.004198 -1.77 118.40 25. A(C 3,C 4,C 5) 120.00 -0.000142 0.37 120.37 26. A(C 5,C 4,H 11) 119.54 0.000949 -0.60 118.94 27. A(C 3,C 4,H 11) 120.45 -0.000807 0.23 120.68 28. A(O 6,C 5,C 7) 118.67 0.000972 -0.79 117.88 29. A(C 4,C 5,C 7) 120.42 0.001939 -0.81 119.62 30. A(C 4,C 5,O 6) 120.84 -0.002917 1.57 122.41 31. A(C 5,O 6,H 12) 111.12 0.005353 -3.12 108.00 32. A(C 5,C 7,C 8) 119.02 -0.001827 0.77 119.79 33. A(C 8,C 7,H 13) 121.78 0.000385 -0.21 121.57 34. A(C 5,C 7,H 13) 119.20 0.001442 -0.56 118.64 35. A(C 7,C 8,H 14) 118.93 -0.002256 0.89 119.82 36. A(C 2,C 8,C 7) 121.18 0.001055 -0.39 120.79 37. A(C 2,C 8,H 14) 119.88 0.001202 -0.50 119.39 38. D(C 3,C 2,C 0,H 9) 179.99 -0.000191 0.78 180.76 39. D(C 8,C 2,C 0,O 1) -179.84 0.000159 -0.63 -180.47 40. D(C 3,C 2,C 0,O 1) 0.29 0.000178 -0.67 -0.37 41. D(C 8,C 2,C 0,H 9) -0.15 -0.000210 0.81 0.66 42. D(C 4,C 3,C 2,C 8) -0.03 0.000043 -0.13 -0.16 43. D(H 10,C 3,C 2,C 0) 0.47 -0.000001 0.11 0.58 44. D(C 4,C 3,C 2,C 0) 179.83 0.000026 -0.09 179.74 45. D(H 10,C 3,C 2,C 8) -179.40 0.000016 0.07 -179.32 46. D(H 11,C 4,C 3,H 10) 0.59 0.000022 0.03 0.62 47. D(C 5,C 4,C 3,H 10) 179.96 0.000019 -0.01 179.95 48. D(H 11,C 4,C 3,C 2) -178.77 -0.000055 0.24 -178.53 49. D(C 5,C 4,C 3,C 2) 0.60 -0.000057 0.20 0.80 50. D(C 7,C 5,C 4,C 3) -0.60 -0.000004 -0.06 -0.66 51. D(O 6,C 5,C 4,C 3) -177.51 0.000102 -0.03 -177.54 52. D(O 6,C 5,C 4,H 11) 1.87 0.000088 -0.06 1.80 53. D(C 7,C 5,C 4,H 11) 178.77 -0.000018 -0.10 178.67 54. D(H 12,O 6,C 5,C 7) 131.49 -0.005051 17.19 148.68 55. D(H 12,O 6,C 5,C 4) -51.55 -0.005123 17.19 -34.36 56. D(H 13,C 7,C 5,O 6) -2.65 -0.000085 -0.21 -2.86 57. D(H 13,C 7,C 5,C 4) -179.62 0.000139 -0.28 -179.90 58. D(C 8,C 7,C 5,O 6) 177.01 -0.000163 -0.08 176.93 59. D(C 8,C 7,C 5,C 4) 0.04 0.000061 -0.14 -0.11 60. D(H 14,C 8,C 7,H 13) -0.41 -0.000051 0.09 -0.31 61. D(H 14,C 8,C 7,C 5) 179.94 0.000026 -0.04 179.90 62. D(C 2,C 8,C 7,H 13) -179.82 -0.000138 0.35 -179.47 63. D(C 2,C 8,C 7,C 5) 0.53 -0.000062 0.21 0.74 64. D(H 14,C 8,C 2,C 3) -179.94 -0.000059 0.18 -179.77 65. D(H 14,C 8,C 2,C 0) 0.19 -0.000040 0.14 0.33 66. D(C 7,C 8,C 2,C 3) -0.54 0.000009 -0.08 -0.62 67. D(C 7,C 8,C 2,C 0) 179.60 0.000029 -0.12 179.48 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.953 %) Internal coordinates : 0.000 s ( 0.953 %) B/P matrices and projection : 0.001 s (29.789 %) Hessian update/contruction : 0.000 s ( 9.178 %) Making the step : 0.001 s (40.973 %) Converting the step to Cartesian: 0.000 s ( 2.909 %) Storing new data : 0.000 s ( 1.354 %) Checking convergence : 0.000 s ( 1.204 %) Final printing : 0.000 s (12.638 %) Total time : 0.002 s Time for energy+gradient : 8.676 s Time for complete geometry iter : 9.190 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.632618 0.076005 -0.095525 O -3.361384 -0.891881 -0.067131 C -1.149486 0.054901 -0.056171 C -0.453090 -1.177588 0.029955 C 0.940361 -1.197299 0.061462 C 1.676681 0.016492 0.024695 O 3.036264 0.044216 0.004274 C 0.989118 1.248359 -0.058423 C -0.410298 1.262230 -0.106068 H -3.073257 1.126646 -0.178954 H -1.040134 -2.111179 0.056838 H 1.490533 -2.155999 0.104238 H 3.360026 -0.701509 0.537878 H 1.576478 2.180005 -0.087629 H -0.949195 2.226603 -0.169438 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.974927 0.143628 -0.180516 1 O 8.0000 0 15.999 -6.352094 -1.685411 -0.126859 2 C 6.0000 0 12.011 -2.172214 0.103747 -0.106148 3 C 6.0000 0 12.011 -0.856216 -2.225319 0.056606 4 C 6.0000 0 12.011 1.777025 -2.262567 0.116146 5 C 6.0000 0 12.011 3.168467 0.031165 0.046666 6 O 8.0000 0 15.999 5.737708 0.083557 0.008077 7 C 6.0000 0 12.011 1.869162 2.359057 -0.110404 8 C 6.0000 0 12.011 -0.775351 2.385268 -0.200439 9 H 1.0000 0 1.008 -5.807615 2.129053 -0.338175 10 H 1.0000 0 1.008 -1.965569 -3.989550 0.107408 11 H 1.0000 0 1.008 2.816699 -4.074247 0.196981 12 H 1.0000 0 1.008 6.349530 -1.325660 1.016442 13 H 1.0000 0 1.008 2.979111 4.119612 -0.165595 14 H 1.0000 0 1.008 -1.793718 4.207670 -0.320190 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.211902359973 0.00000000 0.00000000 C 1 2 0 1.483804071774 126.09225113 0.00000000 C 3 1 2 1.418243402991 120.31646657 359.62640794 C 4 3 1 1.393946400795 120.29907381 179.74051110 C 5 4 3 1.420143224210 120.37302686 0.79603220 O 6 5 4 1.360019488479 122.42045920 182.44890332 C 6 5 4 1.413204843073 119.62301758 359.33635899 C 8 6 5 1.400295478547 119.79228932 359.89253243 H 1 2 3 1.142353311960 120.28411332 178.79478121 H 4 3 1 1.103147959656 118.40042902 0.56929050 H 5 4 3 1.106175328738 120.68488275 181.46709679 H 7 6 5 0.972450783038 107.99634623 325.62754481 H 8 6 5 1.101729298108 118.63921945 180.10020565 H 9 8 6 1.106544763494 119.82046323 179.89749547 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.290163561401 0.00000000 0.00000000 C 1 2 0 2.803983332050 126.09225113 0.00000000 C 3 1 2 2.680091622894 120.31646657 359.62640794 C 4 3 1 2.634176942869 120.29907381 179.74051110 C 5 4 3 2.683681764701 120.37302686 0.79603220 O 6 5 4 2.570064370020 122.42045920 182.44890332 C 6 5 4 2.670570124539 119.62301758 359.33635899 C 8 6 5 2.646174961023 119.79228932 359.89253243 H 1 2 3 2.158734907782 120.28411332 178.79478121 H 4 3 1 2.084647528945 118.40042902 0.56929050 H 5 4 3 2.090368427416 120.68488275 181.46709679 H 7 6 5 1.837665658660 107.99634623 325.62754481 H 8 6 5 2.081966647142 118.63921945 180.10020565 H 9 8 6 2.091066557928 119.82046323 179.89749547 ************************************************************ * 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 ... 2411 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6515 la=0 lb=0: 714 shell pairs la=1 lb=0: 865 shell pairs la=1 lb=1: 279 shell pairs la=2 lb=0: 314 shell pairs la=2 lb=1: 198 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 = 6.65 MB left = 4089.35 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= 394.904930050892 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.894e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.008 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 ... 73622 Total number of batches ... 1159 Average number of points per batch ... 63 Average number of grid points per atom ... 4908 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 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: 9.2 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 -419.9842015800561512 0.00e+00 2.16e-03 2.71e-02 5.10e-02 0.700 0.1 2 -419.9876325350087427 -3.43e-03 1.92e-03 2.37e-02 3.70e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9901759888666675 -2.54e-03 1.42e-03 1.70e-02 2.68e-02 0.700 0.1 4 -419.9919409981730496 -1.77e-03 3.45e-03 4.02e-02 1.87e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9960575272573351 -4.12e-03 2.04e-04 1.53e-03 1.27e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9960581108796305 -5.84e-07 4.53e-04 5.40e-03 6.00e-04 0.1 7 -419.9960219072406744 3.62e-05 3.56e-04 4.58e-03 1.92e-03 0.1 8 -419.9960632404529406 -4.13e-05 8.27e-05 5.93e-04 7.14e-05 0.1 9 -419.9960623751208004 8.65e-07 5.35e-05 2.89e-04 1.45e-04 0.1 10 -419.9960634887802371 -1.11e-06 1.96e-05 1.40e-04 2.31e-05 0.1 11 -419.9960634408683973 4.79e-08 1.32e-05 1.03e-04 4.62e-05 0.1 12 -419.9960635029019613 -6.20e-08 5.64e-06 4.27e-05 6.24e-06 0.1 13 -419.9960634985816341 4.32e-09 3.71e-06 2.86e-05 1.50e-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 : -419.99606350208262 Eh -11428.67391 eV Components: Nuclear Repulsion : 394.90493005089206 Eh 10745.90946 eV Electronic Energy : -814.90099355297468 Eh -22174.58337 eV One Electron Energy: -1353.03901106900548 Eh -36818.06329 eV Two Electron Energy: 538.13801751603080 Eh 14643.47992 eV Virial components: Potential Energy : -835.98729835832421 Eh -22748.37089 eV Kinetic Energy : 415.99123485624159 Eh 11319.69698 eV Virial Ratio : 2.00962719478266 DFT components: N(Alpha) : 31.999994692749 electrons N(Beta) : 31.999994692749 electrons N(Total) : 63.999989385499 electrons E(X) : -54.596663145491 Eh E(C) : -2.143798092090 Eh E(XC) : -56.740461237581 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.3203e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8593e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.7080e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2678e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4953e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5966e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015234210 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.011297712347 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000380672 0.000028731 -0.000011129 2 O : -0.000335849 -0.000089916 -0.000004199 3 C : -0.000212697 0.000011365 -0.000006107 4 C : -0.000056393 -0.000273938 0.000012723 5 C : 0.000194277 -0.000263571 0.000016900 6 C : 0.000272814 -0.000000632 0.000007237 7 O : 0.000379746 -0.000015394 0.000016807 8 C : 0.000179415 0.000268489 -0.000010890 9 C : -0.000052297 0.000316315 -0.000018412 10 H : -0.000110807 0.000012122 -0.000003953 11 H : -0.000040583 -0.000113187 0.000004667 12 H : 0.000052484 -0.000109821 0.000004220 13 H : 0.000077891 -0.000000075 0.000004214 14 H : 0.000058519 0.000102376 -0.000004372 15 H : -0.000025848 0.000127136 -0.000007706 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 ... 0.0010017137 RMS gradient ... 0.0001493267 MAX gradient ... 0.0003806717 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.005844543 -0.016479489 0.002980453 2 O : 0.005319528 0.012575794 -0.001318397 3 C : -0.002125087 0.000792867 -0.000683434 4 C : 0.001745271 -0.003483716 0.000256839 5 C : -0.004372223 0.000005435 -0.002286953 6 C : 0.006137504 -0.000569514 0.003861566 7 O : 0.001916883 -0.004000169 -0.005605729 8 C : 0.001511242 0.000337204 0.001923794 9 C : 0.000485435 0.002637726 -0.000838602 10 H : -0.002624805 0.002508681 -0.000963912 11 H : -0.000464403 -0.001560515 -0.000037138 12 H : 0.001466974 -0.001832941 0.000004982 13 H : -0.002710535 0.005208783 0.002810006 14 H : 0.000552658 0.001350182 0.000014375 15 H : -0.000993899 0.002509672 -0.000117850 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000782089 -0.0000136791 0.0000964982 Norm of the Cartesian gradient ... 0.0272045494 RMS gradient ... 0.0040554148 MAX gradient ... 0.0164794892 ------- TIMINGS ------- Total SCF gradient time .... 0.535 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.022 sec ( 4.2%) RI-J Coulomb gradient .... 0.139 sec ( 26.0%) XC gradient .... 0.337 sec ( 63.0%) 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 .... -420.011297712 Eh Current gradient norm .... 0.027204549 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 .... 0.870143977 Lowest eigenvalues of augmented Hessian: -0.003824585 0.009766870 0.016052442 0.017430351 0.025728301 Length of the computed step .... 0.566340282 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.005479 iter: 5 x= -0.000486 g= 586.842789 f(x)= 1.228279 iter: 10 x= -0.006500 g= 31.089149 f(x)= 0.000132 The output lambda is .... -0.006500 (12 iterations) The final length of the internal step .... 0.437272513 Converting the step to Cartesian space: Initial RMS(Int)= 0.0534213399 Transforming coordinates: Iter 0: RMS(Cart)= 0.0637527133 RMS(Int)= 1.3242550379 Iter 5: RMS(Cart)= 0.0000681824 RMS(Int)= 0.0000534339 Iter 10: RMS(Cart)= 0.0000001409 RMS(Int)= 0.0000001190 done Storing new coordinates .... done The predicted energy change is .... 0.041002401 Previously predicted energy change .... -0.002571950 Actually observed energy change .... -0.003294845 Ratio of predicted to observed change .... 1.281068929 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0032948449 0.0000050000 NO RMS gradient 0.0024875318 0.0001000000 NO MAX gradient 0.0132746189 0.0003000000 NO RMS step 0.0534213399 0.0020000000 NO MAX step 0.3000000000 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0040 Max(Angles) 1.71 Max(Dihed) 17.19 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(O 1,C 0) 1.2119 -0.013275 0.0038 1.2157 2. B(C 2,C 0) 1.4838 0.003110 -0.0022 1.4816 3. B(C 3,C 2) 1.4182 0.004779 -0.0011 1.4171 4. B(C 4,C 3) 1.3939 0.001050 -0.0030 1.3909 5. B(C 5,C 4) 1.4201 0.004319 -0.0010 1.4192 6. B(O 6,C 5) 1.3600 -0.000727 -0.0037 1.3563 7. B(C 7,C 5) 1.4132 0.002407 0.0012 1.4144 8. B(C 8,C 7) 1.4003 0.003463 -0.0039 1.3964 9. B(C 8,C 2) 1.4165 0.005593 -0.0011 1.4154 10. B(H 9,C 0) 1.1424 0.003392 0.0015 1.1438 11. B(H 10,C 3) 1.1031 0.001567 -0.0009 1.1022 12. B(H 11,C 4) 1.1062 0.002319 -0.0005 1.1056 13. B(H 12,O 6) 0.9725 -0.003354 0.0040 0.9764 14. B(H 13,C 7) 1.1017 0.001436 -0.0008 1.1009 15. B(H 14,C 8) 1.1065 0.002678 -0.0024 1.1042 16. A(O 1,C 0,C 2) 126.09 0.004085 0.63 126.72 17. A(O 1,C 0,H 9) 120.28 -0.003616 1.07 121.36 18. A(C 2,C 0,H 9) 113.61 -0.000492 -1.71 111.91 19. A(C 3,C 2,C 8) 119.12 -0.000628 -0.02 119.10 20. A(C 0,C 2,C 8) 120.57 0.000094 -0.26 120.30 21. A(C 0,C 2,C 3) 120.32 0.000534 0.28 120.60 22. A(C 4,C 3,H 10) 121.30 -0.000206 0.98 122.27 23. A(C 2,C 3,C 4) 120.30 -0.000487 0.16 120.46 24. A(C 2,C 3,H 10) 118.40 0.000692 -1.13 117.27 25. A(C 3,C 4,C 5) 120.37 0.001644 -0.00 120.37 26. A(C 5,C 4,H 11) 118.94 -0.001196 -0.16 118.78 27. A(C 3,C 4,H 11) 120.68 -0.000449 0.16 120.85 28. A(O 6,C 5,C 7) 117.89 -0.000750 -0.42 117.47 29. A(C 4,C 5,C 7) 119.62 -0.000881 -0.29 119.33 30. A(C 4,C 5,O 6) 122.42 0.001605 0.72 123.14 31. A(C 5,O 6,H 12) 108.00 -0.003111 -1.26 106.74 32. A(C 5,C 7,C 8) 119.79 0.000557 0.35 120.14 33. A(C 8,C 7,H 13) 121.57 -0.000537 -0.03 121.54 34. A(C 5,C 7,H 13) 118.64 -0.000020 -0.31 118.33 35. A(C 7,C 8,H 14) 119.82 -0.000272 0.55 120.37 36. A(C 2,C 8,C 7) 120.79 -0.000207 -0.20 120.59 37. A(C 2,C 8,H 14) 119.39 0.000478 -0.36 119.03 38. D(C 3,C 2,C 0,H 9) -179.24 0.000693 -2.31 -181.55 39. D(C 8,C 2,C 0,O 1) 179.53 -0.000759 2.57 182.10 40. D(C 3,C 2,C 0,O 1) -0.37 -0.000738 2.53 2.16 41. D(C 8,C 2,C 0,H 9) 0.66 0.000671 -2.27 -1.61 42. D(C 4,C 3,C 2,C 8) -0.16 0.000049 -0.12 -0.28 43. D(H 10,C 3,C 2,C 0) 0.57 0.000130 -0.19 0.38 44. D(C 4,C 3,C 2,C 0) 179.74 0.000029 -0.09 179.66 45. D(H 10,C 3,C 2,C 8) -179.33 0.000150 -0.23 -179.56 46. D(H 11,C 4,C 3,H 10) 0.61 0.000100 -0.12 0.49 47. D(C 5,C 4,C 3,H 10) 179.94 -0.000007 0.00 179.95 48. D(H 11,C 4,C 3,C 2) -178.53 0.000196 -0.19 -178.72 49. D(C 5,C 4,C 3,C 2) 0.80 0.000090 -0.06 0.73 50. D(C 7,C 5,C 4,C 3) -0.66 -0.000132 0.19 -0.47 51. D(O 6,C 5,C 4,C 3) -177.55 0.000483 -0.66 -178.21 52. D(O 6,C 5,C 4,H 11) 1.79 0.000383 -0.53 1.26 53. D(C 7,C 5,C 4,H 11) 178.68 -0.000233 0.33 179.00 54. D(H 12,O 6,C 5,C 7) 148.69 -0.004338 17.19 165.88 55. D(H 12,O 6,C 5,C 4) -34.37 -0.004949 17.19 -17.18 56. D(H 13,C 7,C 5,O 6) -2.87 -0.000383 0.56 -2.32 57. D(H 13,C 7,C 5,C 4) -179.90 0.000131 -0.37 -180.27 58. D(C 8,C 7,C 5,O 6) 176.92 -0.000490 0.79 177.71 59. D(C 8,C 7,C 5,C 4) -0.11 0.000024 -0.13 -0.24 60. D(H 14,C 8,C 7,H 13) -0.32 -0.000110 0.23 -0.08 61. D(H 14,C 8,C 7,C 5) 179.90 -0.000001 -0.01 179.89 62. D(C 2,C 8,C 7,H 13) -179.47 -0.000012 0.17 -179.30 63. D(C 2,C 8,C 7,C 5) 0.75 0.000097 -0.07 0.68 64. D(H 14,C 8,C 2,C 3) -179.77 -0.000030 0.12 -179.65 65. D(H 14,C 8,C 2,C 0) 0.33 -0.000010 0.08 0.41 66. D(C 7,C 8,C 2,C 3) -0.61 -0.000134 0.20 -0.42 67. D(C 7,C 8,C 2,C 0) 179.48 -0.000114 0.16 179.64 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.867 %) Internal coordinates : 0.000 s ( 1.020 %) B/P matrices and projection : 0.000 s (25.204 %) Hessian update/contruction : 0.000 s ( 9.337 %) Making the step : 0.001 s (44.694 %) Converting the step to Cartesian: 0.000 s ( 3.469 %) Storing new data : 0.000 s ( 1.173 %) Checking convergence : 0.000 s ( 1.582 %) Final printing : 0.000 s (12.551 %) Total time : 0.002 s Time for energy+gradient : 4.935 s Time for complete geometry iter : 5.485 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.626678 0.066981 -0.130750 O -3.367024 -0.895196 -0.066500 C -1.146584 0.050952 -0.065983 C -0.442430 -1.174298 0.039743 C 0.947428 -1.186427 0.093088 C 1.677520 0.030059 0.058314 O 3.032808 0.082284 0.070387 C 0.978077 1.255224 -0.042736 C -0.416618 1.262814 -0.110707 H -3.039399 1.132345 -0.185483 H -1.040421 -2.099859 0.064192 H 1.504106 -2.139722 0.154430 H 3.345154 -0.791330 0.374757 H 1.560735 2.189021 -0.065204 H -0.966675 2.217155 -0.187550 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.963702 0.126576 -0.247081 1 O 8.0000 0 15.999 -6.362753 -1.691676 -0.125667 2 C 6.0000 0 12.011 -2.166731 0.096285 -0.124689 3 C 6.0000 0 12.011 -0.836071 -2.219102 0.075103 4 C 6.0000 0 12.011 1.790380 -2.242023 0.175911 5 C 6.0000 0 12.011 3.170054 0.056804 0.110198 6 O 8.0000 0 15.999 5.731176 0.155494 0.133013 7 C 6.0000 0 12.011 1.848298 2.372029 -0.080760 8 C 6.0000 0 12.011 -0.787293 2.386373 -0.209206 9 H 1.0000 0 1.008 -5.743633 2.139822 -0.350512 10 H 1.0000 0 1.008 -1.966110 -3.968159 0.121305 11 H 1.0000 0 1.008 2.842348 -4.043488 0.291831 12 H 1.0000 0 1.008 6.321425 -1.495398 0.708188 13 H 1.0000 0 1.008 2.949361 4.136650 -0.123218 14 H 1.0000 0 1.008 -1.826752 4.189815 -0.354417 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.215740574360 0.00000000 0.00000000 C 1 2 0 1.481596787923 126.68938009 0.00000000 C 3 1 2 1.417127148876 120.59725973 2.16639681 C 4 3 1 1.390934362901 120.45789164 179.65245689 C 5 4 3 1.419183830632 120.37335875 0.75340237 O 6 5 4 1.356346990647 123.14977323 181.84602260 C 6 5 4 1.414376188213 119.33059068 359.46193985 C 8 6 5 1.396370765228 120.14016147 359.84104891 H 1 2 3 1.143824676803 121.32839636 184.02647457 H 4 3 1 1.102204241885 117.26517864 0.39223821 H 5 4 3 1.105632241671 120.84712059 181.27920285 H 7 6 5 0.976423434839 106.73604864 343.17548136 H 8 6 5 1.100896101373 118.32491702 179.81115820 H 9 8 6 1.104189292561 120.37406297 179.87261286 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.297416735436 0.00000000 0.00000000 C 1 2 0 2.799812170073 126.68938009 0.00000000 C 3 1 2 2.677982208320 120.59725973 2.16639681 C 4 3 1 2.628485016143 120.45789164 179.65245689 C 5 4 3 2.681868773584 120.37335875 0.75340237 O 6 5 4 2.563124354890 123.14977323 181.84602260 C 6 5 4 2.672783646062 119.33059068 359.46193985 C 8 6 5 2.638758327694 120.14016147 359.84104891 H 1 2 3 2.161515384378 121.32839636 184.02647457 H 4 3 1 2.082864160809 117.26517864 0.39223821 H 5 4 3 2.089342141591 120.84712059 181.27920285 H 7 6 5 1.845172882588 106.73604864 343.17548136 H 8 6 5 2.080392133496 118.32491702 179.81115820 H 9 8 6 2.086615362949 120.37406297 179.87261286 ************************************************************ * 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 ... 2412 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6516 la=0 lb=0: 714 shell pairs la=1 lb=0: 865 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 314 shell pairs la=2 lb=1: 198 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 = 6.65 MB left = 4089.35 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= 395.183456517414 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.858e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 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 ... 73598 Total number of batches ... 1158 Average number of points per batch ... 63 Average number of grid points per atom ... 4907 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 9.2 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 -419.9863121686989871 0.00e+00 2.06e-03 3.23e-02 6.51e-02 0.700 0.1 2 -419.9896881012373342 -3.38e-03 1.80e-03 2.88e-02 4.71e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9921946723122801 -2.51e-03 1.34e-03 2.10e-02 3.36e-02 0.700 0.1 4 -419.9939374010505162 -1.74e-03 3.22e-03 5.00e-02 2.36e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9979956909332941 -4.06e-03 1.34e-04 1.09e-03 7.34e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9979977693567434 -2.08e-06 1.64e-04 1.38e-03 1.79e-04 0.1 7 -419.9979944024998986 3.37e-06 1.10e-04 9.95e-04 4.21e-04 0.1 8 -419.9979992525460375 -4.85e-06 6.63e-05 7.69e-04 6.42e-05 0.1 9 -419.9979985944872851 6.58e-07 4.81e-05 5.58e-04 1.71e-04 0.1 10 -419.9979993613840179 -7.67e-07 1.36e-05 1.17e-04 1.40e-05 0.1 11 -419.9979993412824797 2.01e-08 8.44e-06 8.86e-05 2.84e-05 0.1 12 -419.9979993717555544 -3.05e-08 2.95e-06 1.50e-05 3.88e-06 0.1 13 -419.9979993717913658 -3.58e-11 1.80e-06 1.20e-05 8.35e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99799937244268 Eh -11428.72659 eV Components: Nuclear Repulsion : 395.18345651741402 Eh 10753.48855 eV Electronic Energy : -815.18145588985669 Eh -22182.21514 eV One Electron Energy: -1353.53942043061443 Eh -36831.68012 eV Two Electron Energy: 538.35796454075773 Eh 14649.46498 eV Virial components: Potential Energy : -836.00103742754231 Eh -22748.74475 eV Kinetic Energy : 416.00303805509958 Eh 11320.01816 eV Virial Ratio : 2.00960320226511 DFT components: N(Alpha) : 31.999991847654 electrons N(Beta) : 31.999991847654 electrons N(Total) : 63.999983695307 electrons E(X) : -54.598384461413 Eh E(C) : -2.144259419788 Eh E(XC) : -56.742643881201 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.5811e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2035e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8048e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.3376e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.3450e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9147e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015254349 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.013253721810 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000379972 0.000026815 -0.000018138 2 O : -0.000336306 -0.000091101 -0.000004245 3 C : -0.000212073 0.000010351 -0.000010142 4 C : -0.000053901 -0.000274110 0.000012972 5 C : 0.000196610 -0.000262342 0.000022358 6 C : 0.000273162 0.000000713 0.000011523 7 O : 0.000379565 -0.000014580 0.000018421 8 C : 0.000178598 0.000268477 -0.000008593 9 C : -0.000055692 0.000314804 -0.000022231 10 H : -0.000111313 0.000012812 -0.000004615 11 H : -0.000041151 -0.000112920 0.000004739 12 H : 0.000052762 -0.000109879 0.000006894 13 H : 0.000077974 0.000001954 0.000003556 14 H : 0.000058759 0.000102319 -0.000003369 15 H : -0.000027023 0.000126688 -0.000009129 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 ... 0.0010015892 RMS gradient ... 0.0001493081 MAX gradient ... 0.0003799717 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.004032716 -0.014709732 -0.006320686 2 O : 0.001443579 0.006947726 0.002066640 3 C : -0.002022697 0.002728117 0.001782901 4 C : 0.005432028 -0.003961011 0.000934353 5 C : -0.007093283 0.000816626 -0.001846939 6 C : 0.007412015 -0.004114214 0.004377211 7 O : 0.002934544 0.003910655 -0.005707930 8 C : -0.001015588 -0.001204819 0.000534170 9 C : 0.001163926 0.004114545 -0.000941317 10 H : 0.000355233 0.004382107 0.002237099 11 H : -0.001719216 0.000183780 -0.000210076 12 H : 0.001489911 -0.000720390 -0.000153311 13 H : -0.003620248 0.000224620 0.002911636 14 H : 0.000344475 0.000646137 0.000229176 15 H : -0.001071962 0.000755854 0.000107074 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000504310 -0.0000305440 0.0000887014 Norm of the Cartesian gradient ... 0.0258054995 RMS gradient ... 0.0038468567 MAX gradient ... 0.0147097317 ------- TIMINGS ------- Total SCF gradient time .... 0.546 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.019 sec ( 3.5%) RI-J Coulomb gradient .... 0.141 sec ( 25.8%) XC gradient .... 0.347 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 .... -420.013253722 Eh Current gradient norm .... 0.025805500 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 .... 0.897891082 Lowest eigenvalues of augmented Hessian: -0.002987417 0.007262408 0.016052365 0.025725583 0.026445618 Length of the computed step .... 0.490279597 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.004385 iter: 5 x= -0.001049 g= 308.905511 f(x)= 0.536215 iter: 10 x= -0.003773 g= 42.136172 f(x)= 0.000000 The output lambda is .... -0.003773 (11 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0549762500 Transforming coordinates: Iter 0: RMS(Cart)= 0.0708904632 RMS(Int)= 1.5079529576 Iter 5: RMS(Cart)= 0.0000456698 RMS(Int)= 0.0000361309 Iter 10: RMS(Cart)= 0.0000000674 RMS(Int)= 0.0000000576 done Storing new coordinates .... done The predicted energy change is .... -0.001789074 Previously predicted energy change .... 0.041002401 Actually observed energy change .... -0.001956009 Ratio of predicted to observed change .... 0.047704754 New trust radius .... 0.300000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0019560095 0.0000050000 NO RMS gradient 0.0020762907 0.0001000000 NO MAX gradient 0.0066543894 0.0003000000 NO RMS step 0.0549762500 0.0020000000 NO MAX step 0.2948487777 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0074 Max(Angles) 0.77 Max(Dihed) 16.89 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(O 1,C 0) 1.2157 -0.006270 0.0074 1.2232 2. B(C 2,C 0) 1.4816 0.002283 -0.0045 1.4771 3. B(C 3,C 2) 1.4171 0.003568 -0.0042 1.4129 4. B(C 4,C 3) 1.3909 -0.000974 -0.0011 1.3898 5. B(C 5,C 4) 1.4192 0.003362 -0.0039 1.4153 6. B(O 6,C 5) 1.3563 -0.000551 -0.0021 1.3543 7. B(C 7,C 5) 1.4144 0.002022 -0.0011 1.4132 8. B(C 8,C 7) 1.3964 0.001441 -0.0043 1.3921 9. B(C 8,C 2) 1.4154 0.003476 -0.0041 1.4114 10. B(H 9,C 0) 1.1438 0.003848 -0.0052 1.1386 11. B(H 10,C 3) 1.1022 0.000774 -0.0019 1.1003 12. B(H 11,C 4) 1.1056 0.001363 -0.0024 1.1032 13. B(H 12,O 6) 0.9764 -0.000450 0.0031 0.9795 14. B(H 13,C 7) 1.1009 0.000726 -0.0017 1.0992 15. B(H 14,C 8) 1.1042 0.001180 -0.0034 1.1007 16. A(O 1,C 0,C 2) 126.69 0.005713 -0.54 126.15 17. A(O 1,C 0,H 9) 121.33 -0.000848 0.77 122.10 18. A(C 2,C 0,H 9) 111.88 -0.005131 -0.33 111.54 19. A(C 3,C 2,C 8) 119.10 -0.000452 0.04 119.14 20. A(C 0,C 2,C 8) 120.30 -0.000651 -0.08 120.22 21. A(C 0,C 2,C 3) 120.60 0.001102 0.04 120.64 22. A(C 4,C 3,H 10) 122.27 0.001659 0.38 122.65 23. A(C 2,C 3,C 4) 120.46 -0.000077 0.13 120.59 24. A(C 2,C 3,H 10) 117.27 -0.001585 -0.50 116.76 25. A(C 3,C 4,C 5) 120.37 0.001727 -0.26 120.11 26. A(C 5,C 4,H 11) 118.78 -0.001824 0.20 118.98 27. A(C 3,C 4,H 11) 120.85 0.000096 0.07 120.91 28. A(O 6,C 5,C 7) 117.48 -0.001442 -0.07 117.41 29. A(C 4,C 5,C 7) 119.33 -0.002121 0.15 119.48 30. A(C 4,C 5,O 6) 123.15 0.003537 -0.04 123.11 31. A(C 5,O 6,H 12) 106.74 -0.006654 0.37 107.11 32. A(C 5,C 7,C 8) 120.14 0.001791 -0.04 120.10 33. A(C 8,C 7,H 13) 121.53 -0.000928 0.13 121.66 34. A(C 5,C 7,H 13) 118.32 -0.000863 -0.08 118.24 35. A(C 7,C 8,H 14) 120.37 0.001007 0.22 120.59 36. A(C 2,C 8,C 7) 120.59 -0.000871 -0.01 120.58 37. A(C 2,C 8,H 14) 119.03 -0.000138 -0.21 118.82 38. D(C 3,C 2,C 0,H 9) 178.46 -0.002306 5.61 184.07 39. D(C 8,C 2,C 0,O 1) -177.91 0.002398 -5.74 -183.65 40. D(C 3,C 2,C 0,O 1) 2.17 0.002495 -5.93 -3.77 41. D(C 8,C 2,C 0,H 9) -1.62 -0.002403 5.80 4.18 42. D(C 4,C 3,C 2,C 8) -0.27 -0.000103 0.14 -0.13 43. D(H 10,C 3,C 2,C 0) 0.39 0.000082 -0.28 0.12 44. D(C 4,C 3,C 2,C 0) 179.65 -0.000199 0.33 179.98 45. D(H 10,C 3,C 2,C 8) -179.53 0.000178 -0.46 -180.00 46. D(H 11,C 4,C 3,H 10) 0.50 0.000086 -0.21 0.29 47. D(C 5,C 4,C 3,H 10) 179.98 -0.000061 0.09 180.07 48. D(H 11,C 4,C 3,C 2) -178.72 0.000407 -0.78 -179.50 49. D(C 5,C 4,C 3,C 2) 0.75 0.000259 -0.48 0.28 50. D(C 7,C 5,C 4,C 3) -0.54 -0.000229 0.47 -0.07 51. D(O 6,C 5,C 4,C 3) -178.15 0.000572 -1.17 -179.32 52. D(O 6,C 5,C 4,H 11) 1.33 0.000437 -0.87 0.46 53. D(C 7,C 5,C 4,H 11) 178.95 -0.000364 0.78 179.72 54. D(H 12,O 6,C 5,C 7) 165.52 -0.002161 15.27 180.79 55. D(H 12,O 6,C 5,C 4) -16.82 -0.002966 16.89 0.07 56. D(H 13,C 7,C 5,O 6) -2.44 -0.000560 1.30 -1.14 57. D(H 13,C 7,C 5,C 4) 179.81 0.000076 -0.34 179.47 58. D(C 8,C 7,C 5,O 6) 177.59 -0.000596 1.52 179.11 59. D(C 8,C 7,C 5,C 4) -0.16 0.000040 -0.12 -0.28 60. D(H 14,C 8,C 7,H 13) -0.10 -0.000084 0.27 0.18 61. D(H 14,C 8,C 7,C 5) 179.87 -0.000047 0.05 179.92 62. D(C 2,C 8,C 7,H 13) -179.33 0.000055 0.01 -179.32 63. D(C 2,C 8,C 7,C 5) 0.64 0.000092 -0.22 0.42 64. D(H 14,C 8,C 2,C 3) -179.67 0.000068 -0.06 -179.73 65. D(H 14,C 8,C 2,C 0) 0.40 0.000163 -0.26 0.15 66. D(C 7,C 8,C 2,C 3) -0.43 -0.000061 0.21 -0.22 67. D(C 7,C 8,C 2,C 0) 179.65 0.000034 0.02 179.66 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.813 %) Internal coordinates : 0.000 s ( 0.610 %) B/P matrices and projection : 0.002 s (57.753 %) Hessian update/contruction : 0.000 s ( 5.807 %) Making the step : 0.001 s (24.100 %) Converting the step to Cartesian: 0.000 s ( 1.974 %) Storing new data : 0.000 s ( 0.697 %) Checking convergence : 0.000 s ( 0.842 %) Final printing : 0.000 s ( 7.375 %) Total time : 0.003 s Time for energy+gradient : 5.147 s Time for complete geometry iter : 5.752 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.620807 0.070248 -0.104450 O -3.350623 -0.910870 -0.134935 C -1.145089 0.054563 -0.042117 C -0.442062 -1.166081 0.068011 C 0.946495 -1.179739 0.126209 C 1.671023 0.035205 0.081021 O 3.023543 0.092020 0.120690 C 0.971389 1.258527 -0.024837 C -0.419183 1.264032 -0.089710 H -3.019586 1.124358 -0.266386 H -1.046648 -2.084820 0.101421 H 1.501162 -2.130187 0.204475 H 3.348978 -0.829833 0.181317 H 1.553828 2.190410 -0.049649 H -0.972421 2.212166 -0.171060 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.952607 0.132750 -0.197381 1 O 8.0000 0 15.999 -6.331759 -1.721295 -0.254990 2 C 6.0000 0 12.011 -2.163905 0.103110 -0.079590 3 C 6.0000 0 12.011 -0.835376 -2.203573 0.128522 4 C 6.0000 0 12.011 1.788617 -2.229383 0.238500 5 C 6.0000 0 12.011 3.157775 0.066527 0.153107 6 O 8.0000 0 15.999 5.713668 0.173893 0.228071 7 C 6.0000 0 12.011 1.835659 2.378272 -0.046936 8 C 6.0000 0 12.011 -0.792141 2.388674 -0.169528 9 H 1.0000 0 1.008 -5.706190 2.124729 -0.503396 10 H 1.0000 0 1.008 -1.977879 -3.939738 0.191659 11 H 1.0000 0 1.008 2.836785 -4.025470 0.386402 12 H 1.0000 0 1.008 6.328652 -1.568157 0.342639 13 H 1.0000 0 1.008 2.936309 4.139275 -0.093824 14 H 1.0000 0 1.008 -1.837609 4.180388 -0.323256 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.223173288825 0.00000000 0.00000000 C 1 2 0 1.477116912700 126.05963234 0.00000000 C 3 1 2 1.412921613832 120.63461419 356.22965796 C 4 3 1 1.389843165793 120.58812337 179.98185016 C 5 4 3 1.415298148089 120.11114436 0.26417464 O 6 5 4 1.354294108232 123.11581904 180.63888314 C 6 5 4 1.413227485786 119.47474618 359.93830557 C 8 6 5 1.392095431907 120.09481447 359.72486374 H 1 2 3 1.138593822665 122.01055638 171.38627248 H 4 3 1 1.100328581416 116.76377021 0.13899866 H 5 4 3 1.103237530055 120.91288414 180.46973768 H 7 6 5 0.979488524515 107.10624169 0.08497842 H 8 6 5 1.099206611619 118.24402332 179.48550726 H 9 8 6 1.100749256462 120.59065521 179.92731429 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.311462530207 0.00000000 0.00000000 C 1 2 0 2.791346432786 126.05963234 0.00000000 C 3 1 2 2.670034898841 120.63461419 356.22965796 C 4 3 1 2.626422952451 120.58812337 179.98185016 C 5 4 3 2.674525897733 120.11114436 0.26417464 O 6 5 4 2.559244969341 123.11581904 180.63888314 C 6 5 4 2.670612913066 119.47474618 359.93830557 C 8 6 5 2.630679118586 120.09481447 359.72486374 H 1 2 3 2.151630502611 122.01055638 171.38627248 H 4 3 1 2.079319676203 116.76377021 0.13899866 H 5 4 3 2.084816792467 120.91288414 180.46973768 H 7 6 5 1.850965062652 107.10624169 0.08497842 H 8 6 5 2.077199460555 118.24402332 179.48550726 H 9 8 6 2.080114636830 120.59065521 179.92731429 ************************************************************ * 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 ... 2415 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6526 la=0 lb=0: 715 shell pairs la=1 lb=0: 867 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 314 shell pairs la=2 lb=1: 198 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 = 6.66 MB left = 4089.34 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= 395.914939732046 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.801e-04 Time for diagonalization ... 0.005 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 ... 0.007 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 ... 73598 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4907 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 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: 9.2 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 -419.9844512695416370 0.00e+00 2.08e-03 3.38e-02 6.82e-02 0.700 0.5 2 -419.9883994392178010 -3.95e-03 1.82e-03 3.00e-02 4.95e-02 0.700 0.5 ***Turning on AO-DIIS*** 3 -419.9913642624312615 -2.96e-03 1.35e-03 2.18e-02 3.45e-02 0.700 0.1 4 -419.9934378615421338 -2.07e-03 3.28e-03 5.19e-02 2.43e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9982685067374177 -4.83e-03 1.98e-04 1.50e-03 1.03e-03 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9982710116291855 -2.50e-06 4.32e-04 5.00e-03 4.79e-04 0.1 7 -419.9982427028453458 2.83e-05 3.27e-04 4.22e-03 1.54e-03 0.1 8 -419.9982763349013339 -3.36e-05 9.17e-05 8.63e-04 1.18e-04 0.1 9 -419.9982751455482912 1.19e-06 5.88e-05 6.34e-04 2.83e-04 0.1 10 -419.9982766926635804 -1.55e-06 2.06e-05 1.83e-04 2.90e-05 0.1 11 -419.9982766405859138 5.21e-08 1.27e-05 1.36e-04 5.75e-05 0.1 12 -419.9982767058627360 -6.53e-08 8.06e-06 6.01e-05 1.45e-05 0.1 13 -419.9982767010430962 4.82e-09 4.93e-06 4.75e-05 2.83e-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 : -419.99827671017329 Eh -11428.73413 eV Components: Nuclear Repulsion : 395.91493973204558 Eh 10773.39322 eV Electronic Energy : -815.91321644221887 Eh -22202.12735 eV One Electron Energy: -1354.99717748589296 Eh -36871.34770 eV Two Electron Energy: 539.08396104367409 Eh 14669.22035 eV Virial components: Potential Energy : -836.04223748252105 Eh -22749.86586 eV Kinetic Energy : 416.04396077234776 Eh 11321.13173 eV Virial Ratio : 2.00950456276420 DFT components: N(Alpha) : 31.999993740757 electrons N(Beta) : 31.999993740757 electrons N(Total) : 63.999987481515 electrons E(X) : -54.608287011182 Eh E(C) : -2.145140094685 Eh E(XC) : -56.753427105867 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.8196e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.7509e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.9320e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0328e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.8339e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4100e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015290775 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.013567485421 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000380346 0.000026523 -0.000017475 2 O : -0.000335109 -0.000094877 -0.000015743 3 C : -0.000211729 0.000010812 -0.000008322 4 C : -0.000054937 -0.000271533 0.000018272 5 C : 0.000198640 -0.000261289 0.000026326 6 C : 0.000272797 0.000000899 0.000012009 7 O : 0.000380597 -0.000014994 0.000015189 8 C : 0.000178671 0.000268261 -0.000007663 9 C : -0.000056870 0.000313977 -0.000019998 10 H : -0.000111728 0.000013368 -0.000008138 11 H : -0.000042866 -0.000112201 0.000005798 12 H : 0.000053200 -0.000110064 0.000009150 13 H : 0.000078214 0.000001926 0.000002640 14 H : 0.000059177 0.000102459 -0.000003353 15 H : -0.000027710 0.000126734 -0.000008691 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 ... 0.0010015162 RMS gradient ... 0.0001492972 MAX gradient ... 0.0003805967 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000837059 -0.001817873 0.015550169 2 O : -0.002483215 -0.003017868 -0.005551073 3 C : -0.000625726 0.002276195 -0.004539524 4 C : 0.005281444 -0.001769270 0.000174488 5 C : -0.005117850 0.001434347 -0.000095003 6 C : 0.004579723 -0.004464040 0.001698171 7 O : 0.000766644 0.006847346 -0.000897532 8 C : -0.003127042 -0.001929630 -0.000199009 9 C : 0.001389939 0.002807104 -0.001345973 10 H : 0.003515830 0.002359994 -0.005128460 11 H : -0.001625943 0.001733247 -0.000153850 12 H : 0.000654154 0.000644498 -0.000120791 13 H : -0.001864767 -0.003280790 -0.000042980 14 H : -0.000177033 -0.000344637 0.000509740 15 H : -0.000329097 -0.001478623 0.000141629 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001219211 -0.0000179048 0.0001168302 Norm of the Cartesian gradient ... 0.0237139753 RMS gradient ... 0.0035350707 MAX gradient ... 0.0155501689 ------- TIMINGS ------- Total SCF gradient time .... 0.436 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.020 sec ( 4.6%) RI-J Coulomb gradient .... 0.132 sec ( 30.2%) XC gradient .... 0.252 sec ( 57.7%) 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 .... -420.013567485 Eh Current gradient norm .... 0.023713975 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 .... 0.989090859 Lowest eigenvalues of augmented Hessian: -0.001905042 0.008988506 0.016052304 0.025723754 0.026442367 Length of the computed step .... 0.148931445 The final length of the internal step .... 0.148931445 Converting the step to Cartesian space: Initial RMS(Int)= 0.0181948719 Transforming coordinates: Iter 0: RMS(Cart)= 0.0259176793 RMS(Int)= 1.8746877660 Iter 5: RMS(Cart)= 0.0000000177 RMS(Int)= 0.0000000124 done Storing new coordinates .... done The predicted energy change is .... -0.000973649 Previously predicted energy change .... -0.001789074 Actually observed energy change .... -0.000313764 Ratio of predicted to observed change .... 0.175377675 New trust radius .... 0.200000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003137636 0.0000050000 NO RMS gradient 0.0020150976 0.0001000000 NO MAX gradient 0.0067096556 0.0003000000 NO RMS step 0.0181948719 0.0020000000 NO MAX step 0.0684544167 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0039 Max(Angles) 1.22 Max(Dihed) 3.92 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(O 1,C 0) 1.2232 0.004039 -0.0004 1.2227 2. B(C 2,C 0) 1.4771 -0.000427 -0.0003 1.4768 3. B(C 3,C 2) 1.4129 0.000037 -0.0011 1.4118 4. B(C 4,C 3) 1.3898 -0.002319 0.0021 1.3919 5. B(C 5,C 4) 1.4153 -0.000030 -0.0010 1.4143 6. B(O 6,C 5) 1.3543 -0.000975 0.0017 1.3560 7. B(C 7,C 5) 1.4132 0.000345 -0.0011 1.4121 8. B(C 8,C 7) 1.3921 -0.001925 0.0012 1.3933 9. B(C 8,C 2) 1.4114 -0.000918 -0.0007 1.4107 10. B(H 9,C 0) 1.1386 0.001685 -0.0039 1.1347 11. B(H 10,C 3) 1.1003 -0.000558 0.0001 1.1005 12. B(H 11,C 4) 1.1032 -0.000235 -0.0006 1.1026 13. B(H 12,O 6) 0.9795 0.002468 -0.0018 0.9777 14. B(H 13,C 7) 1.0992 -0.000398 -0.0000 1.0992 15. B(H 14,C 8) 1.1007 -0.001119 0.0006 1.1013 16. A(O 1,C 0,C 2) 126.06 0.003148 -0.75 125.31 17. A(O 1,C 0,H 9) 122.01 0.002298 -0.46 121.55 18. A(C 2,C 0,H 9) 111.45 -0.006710 1.22 112.67 19. A(C 3,C 2,C 8) 119.15 -0.000008 0.03 119.17 20. A(C 0,C 2,C 8) 120.22 -0.001143 0.19 120.41 21. A(C 0,C 2,C 3) 120.63 0.001150 -0.22 120.42 22. A(C 4,C 3,H 10) 122.65 0.002240 -0.51 122.14 23. A(C 2,C 3,C 4) 120.59 0.000338 -0.05 120.54 24. A(C 2,C 3,H 10) 116.76 -0.002578 0.56 117.33 25. A(C 3,C 4,C 5) 120.11 0.000636 -0.14 119.97 26. A(C 5,C 4,H 11) 118.98 -0.001243 0.24 119.22 27. A(C 3,C 4,H 11) 120.91 0.000606 -0.11 120.81 28. A(O 6,C 5,C 7) 117.41 -0.001093 0.26 117.67 29. A(C 4,C 5,C 7) 119.47 -0.001896 0.32 119.79 30. A(C 4,C 5,O 6) 123.12 0.002984 -0.57 122.54 31. A(C 5,O 6,H 12) 107.11 -0.005283 1.17 108.28 32. A(C 5,C 7,C 8) 120.09 0.001828 -0.31 119.79 33. A(C 8,C 7,H 13) 121.66 -0.000841 0.12 121.78 34. A(C 5,C 7,H 13) 118.24 -0.000987 0.19 118.43 35. A(C 7,C 8,H 14) 120.59 0.001517 -0.30 120.29 36. A(C 2,C 8,C 7) 120.58 -0.000900 0.15 120.74 37. A(C 2,C 8,H 14) 118.82 -0.000619 0.15 118.97 38. D(C 3,C 2,C 0,H 9) -175.93 0.004973 -3.78 -179.71 39. D(C 8,C 2,C 0,O 1) 176.34 -0.005161 3.86 180.21 40. D(C 3,C 2,C 0,O 1) -3.77 -0.005290 3.92 0.15 41. D(C 8,C 2,C 0,H 9) 4.19 0.005102 -3.84 0.34 42. D(C 4,C 3,C 2,C 8) -0.13 0.000127 0.03 -0.10 43. D(H 10,C 3,C 2,C 0) 0.14 0.000204 -0.19 -0.05 44. D(C 4,C 3,C 2,C 0) 179.98 0.000256 -0.03 179.95 45. D(H 10,C 3,C 2,C 8) -179.97 0.000076 -0.13 -180.11 46. D(H 11,C 4,C 3,H 10) 0.30 0.000172 -0.21 0.10 47. D(C 5,C 4,C 3,H 10) -179.90 0.000131 -0.12 -180.02 48. D(H 11,C 4,C 3,C 2) -179.53 0.000126 -0.36 -179.89 49. D(C 5,C 4,C 3,C 2) 0.26 0.000085 -0.27 -0.01 50. D(C 7,C 5,C 4,C 3) -0.06 -0.000121 0.25 0.18 51. D(O 6,C 5,C 4,C 3) -179.36 0.000291 -0.44 -179.80 52. D(O 6,C 5,C 4,H 11) 0.44 0.000254 -0.35 0.09 53. D(C 7,C 5,C 4,H 11) 179.74 -0.000157 0.34 180.07 54. D(H 12,O 6,C 5,C 7) -179.23 0.000351 -1.95 -181.18 55. D(H 12,O 6,C 5,C 4) 0.08 -0.000059 -1.26 -1.18 56. D(H 13,C 7,C 5,O 6) -1.18 -0.000483 0.84 -0.34 57. D(H 13,C 7,C 5,C 4) 179.49 -0.000123 0.13 179.62 58. D(C 8,C 7,C 5,O 6) 179.06 -0.000425 0.73 179.79 59. D(C 8,C 7,C 5,C 4) -0.28 -0.000065 0.03 -0.25 60. D(H 14,C 8,C 7,H 13) 0.18 -0.000040 0.02 0.20 61. D(H 14,C 8,C 7,C 5) 179.93 -0.000101 0.13 180.06 62. D(C 2,C 8,C 7,H 13) -179.34 0.000339 -0.39 -179.73 63. D(C 2,C 8,C 7,C 5) 0.41 0.000279 -0.28 0.13 64. D(H 14,C 8,C 2,C 3) -179.73 0.000057 -0.16 -179.90 65. D(H 14,C 8,C 2,C 0) 0.15 -0.000068 -0.10 0.05 66. D(C 7,C 8,C 2,C 3) -0.21 -0.000306 0.25 0.05 67. D(C 7,C 8,C 2,C 0) 179.68 -0.000431 0.32 179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.385 %) Internal coordinates : 0.000 s ( 0.385 %) B/P matrices and projection : 0.001 s (12.115 %) Hessian update/contruction : 0.000 s ( 3.938 %) Making the step : 0.000 s ( 8.818 %) Converting the step to Cartesian: 0.000 s ( 1.070 %) Storing new data : 0.000 s ( 0.449 %) Checking convergence : 0.000 s ( 0.535 %) Final printing : 0.003 s (72.282 %) Total time : 0.005 s Time for energy+gradient : 6.171 s Time for complete geometry iter : 6.750 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.619513 0.071538 -0.129938 O -3.339972 -0.915953 -0.099971 C -1.144468 0.058402 -0.058719 C -0.444997 -1.162987 0.051186 C 0.945274 -1.178318 0.117446 C 1.668143 0.036473 0.074469 O 3.022148 0.081980 0.131649 C 0.974775 1.262039 -0.031700 C -0.416916 1.266368 -0.098530 H -3.046530 1.118802 -0.221412 H -1.042696 -2.086487 0.081371 H 1.496144 -2.129738 0.201755 H 3.356129 -0.832499 0.221963 H 1.558528 2.193059 -0.057053 H -0.966050 2.217322 -0.182516 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.950163 0.135188 -0.245547 1 O 8.0000 0 15.999 -6.311632 -1.730901 -0.188918 2 C 6.0000 0 12.011 -2.162731 0.110364 -0.110962 3 C 6.0000 0 12.011 -0.840922 -2.197726 0.096727 4 C 6.0000 0 12.011 1.786310 -2.226699 0.221942 5 C 6.0000 0 12.011 3.152334 0.068925 0.140726 6 O 8.0000 0 15.999 5.711033 0.154919 0.248780 7 C 6.0000 0 12.011 1.842057 2.384909 -0.059904 8 C 6.0000 0 12.011 -0.787857 2.393088 -0.186194 9 H 1.0000 0 1.008 -5.757108 2.114230 -0.418409 10 H 1.0000 0 1.008 -1.970411 -3.942888 0.153768 11 H 1.0000 0 1.008 2.827302 -4.024622 0.381263 12 H 1.0000 0 1.008 6.342164 -1.573196 0.419449 13 H 1.0000 0 1.008 2.945190 4.144280 -0.107814 14 H 1.0000 0 1.008 -1.825569 4.190131 -0.344906 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.222741992624 0.00000000 0.00000000 C 1 2 0 1.476822188376 125.46045378 0.00000000 C 3 1 2 1.411782031692 120.41810049 0.14234923 C 4 3 1 1.391933762353 120.53708408 179.94997226 C 5 4 3 1.414250682695 119.97443590 0.00000000 O 6 5 4 1.355975837599 122.54313170 180.17618091 C 6 5 4 1.412106234933 119.78886597 0.18642634 C 8 6 5 1.393301137871 119.78534686 359.75813950 H 1 2 3 1.134668445717 121.71042149 179.82981198 H 4 3 1 1.100458179083 117.32635682 359.95026941 H 5 4 3 1.102617535821 120.80708782 180.09557536 H 7 6 5 0.977737881152 108.27602590 358.82732909 H 8 6 5 1.099184691856 118.42996099 179.62929336 H 9 8 6 1.101324335875 120.28993385 180.06453895 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.310647498504 0.00000000 0.00000000 C 1 2 0 2.790789484529 125.46045378 0.00000000 C 3 1 2 2.667881400689 120.41810049 0.14234923 C 4 3 1 2.630373607407 120.53708408 179.94997226 C 5 4 3 2.672546475004 119.97443590 0.00000000 O 6 5 4 2.562422977276 122.54313170 180.17618091 C 6 5 4 2.668494056026 119.78886597 0.18642634 C 8 6 5 2.632957572657 119.78534686 359.75813950 H 1 2 3 2.144212615207 121.71042149 179.82981198 H 4 3 1 2.079564580301 117.32635682 359.95026941 H 5 4 3 2.083645173160 120.80708782 180.09557536 H 7 6 5 1.847656826138 108.27602590 358.82732909 H 8 6 5 2.077158038207 118.42996099 179.62929336 H 9 8 6 2.081201379426 120.28993385 180.06453895 ************************************************************ * 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 ... 2416 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6528 la=0 lb=0: 715 shell pairs la=1 lb=0: 867 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 315 shell pairs la=2 lb=1: 198 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 = 6.66 MB left = 4089.34 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= 396.023540770899 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.806e-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 ... 73594 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4906 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: 9.2 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 -419.9971719391224951 0.00e+00 7.05e-04 6.51e-03 2.09e-02 0.700 0.1 2 -419.9977732680823692 -6.01e-04 6.47e-04 5.88e-03 1.60e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -419.9982359542206041 -4.63e-04 4.90e-04 4.27e-03 1.15e-02 0.700 0.1 4 -419.9985631822512460 -3.27e-04 1.21e-03 1.06e-02 8.11e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -419.9993277701046281 -7.65e-04 9.37e-05 8.44e-04 5.18e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -419.9993285105938412 -7.40e-07 2.32e-04 2.70e-03 2.59e-04 0.1 7 -419.9993214925796110 7.02e-06 1.68e-04 2.21e-03 9.29e-04 0.1 8 -419.9993300221844947 -8.53e-06 3.12e-05 1.91e-04 4.26e-05 0.1 9 -419.9993300195511665 2.63e-09 1.45e-05 8.30e-05 5.44e-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 : -419.99933005593459 Eh -11428.76280 eV Components: Nuclear Repulsion : 396.02354077089933 Eh 10776.34840 eV Electronic Energy : -816.02287082683392 Eh -22205.11120 eV One Electron Energy: -1355.23943051274500 Eh -36877.93974 eV Two Electron Energy: 539.21655968591108 Eh 14672.82854 eV Virial components: Potential Energy : -836.04596095866168 Eh -22749.96718 eV Kinetic Energy : 416.04663090272714 Eh 11321.20439 eV Virial Ratio : 2.00950061569933 DFT components: N(Alpha) : 31.999988472369 electrons N(Beta) : 31.999988472369 electrons N(Total) : 63.999976944737 electrons E(X) : -54.610424549968 Eh E(C) : -2.145158237075 Eh E(XC) : -56.755582787043 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.6333e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3015e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4497e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 5.1794e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.4385e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3626e-04 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: 9.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015290540 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.014620595457 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000380751 0.000026234 -0.000019914 2 O : -0.000334401 -0.000095870 -0.000009722 3 C : -0.000211859 0.000011025 -0.000010718 4 C : -0.000056806 -0.000270421 0.000014283 5 C : 0.000199159 -0.000260983 0.000025620 6 C : 0.000272128 0.000001117 0.000012563 7 O : 0.000380667 -0.000015755 0.000018651 8 C : 0.000178495 0.000269318 -0.000008022 9 C : -0.000055065 0.000314380 -0.000021907 10 H : -0.000111618 0.000013026 -0.000006314 11 H : -0.000043077 -0.000112097 0.000005028 12 H : 0.000053325 -0.000109969 0.000009268 13 H : 0.000078118 0.000000543 0.000003598 14 H : 0.000059035 0.000102565 -0.000003335 15 H : -0.000027351 0.000126889 -0.000009077 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 ... 0.0010014980 RMS gradient ... 0.0001492945 MAX gradient ... 0.0003807513 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000154055 0.000086333 0.000262926 2 O : -0.001454196 -0.002020952 -0.000014348 3 C : 0.000004910 0.000945190 -0.000163634 4 C : 0.002273643 -0.000311423 0.000069569 5 C : -0.001454497 0.000781695 0.000002834 6 C : 0.000283896 -0.001341717 0.000000422 7 O : 0.001109893 0.002274471 -0.000475204 8 C : -0.002069423 -0.001404872 0.000006274 9 C : 0.000436560 0.001269271 -0.000074736 10 H : 0.001826359 0.000929452 -0.000082620 11 H : -0.000873766 0.001004334 -0.000078394 12 H : 0.000303214 0.000639499 -0.000035211 13 H : -0.000231953 -0.001614018 0.000359788 14 H : -0.000107963 -0.000266051 0.000183080 15 H : -0.000200731 -0.000971212 0.000039254 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000409895 -0.0000344176 0.0001018459 Norm of the Cartesian gradient ... 0.0064937467 RMS gradient ... 0.0009680306 MAX gradient ... 0.0022744713 ------- TIMINGS ------- Total SCF gradient time .... 0.502 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.020 sec ( 4.0%) RI-J Coulomb gradient .... 0.138 sec ( 27.5%) XC gradient .... 0.309 sec ( 61.5%) 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 .... -420.014620595 Eh Current gradient norm .... 0.006493747 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 .... 0.999698827 Lowest eigenvalues of augmented Hessian: -0.000124319 0.009013249 0.016051455 0.025722032 0.026450218 Length of the computed step .... 0.024548264 The final length of the internal step .... 0.024548264 Converting the step to Cartesian space: Initial RMS(Int)= 0.0029990478 Transforming coordinates: Iter 0: RMS(Cart)= 0.0062341656 RMS(Int)= 1.0855001135 done Storing new coordinates .... done The predicted energy change is .... -0.000062197 Previously predicted energy change .... -0.000973649 Actually observed energy change .... -0.001053110 Ratio of predicted to observed change .... 1.081611979 New trust radius .... 0.300000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010531100 0.0000050000 NO RMS gradient 0.0007752712 0.0001000000 NO MAX gradient 0.0029120288 0.0003000000 NO RMS step 0.0029990478 0.0020000000 NO MAX step 0.0122117543 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.70 Max(Dihed) 0.29 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(O 1,C 0) 1.2227 0.002487 -0.0011 1.2216 2. B(C 2,C 0) 1.4768 -0.000543 0.0004 1.4772 3. B(C 3,C 2) 1.4118 -0.000542 0.0000 1.4118 4. B(C 4,C 3) 1.3919 -0.000918 0.0010 1.3930 5. B(C 5,C 4) 1.4143 -0.000922 0.0004 1.4147 6. B(O 6,C 5) 1.3560 0.000893 -0.0005 1.3555 7. B(C 7,C 5) 1.4121 -0.000014 -0.0003 1.4118 8. B(C 8,C 7) 1.3933 -0.001243 0.0012 1.3945 9. B(C 8,C 2) 1.4107 -0.001247 0.0006 1.4113 10. B(H 9,C 0) 1.1347 0.000179 -0.0011 1.1336 11. B(H 10,C 3) 1.1005 -0.000370 0.0004 1.1008 12. B(H 11,C 4) 1.1026 -0.000403 0.0002 1.1028 13. B(H 12,O 6) 0.9777 0.001465 -0.0016 0.9761 14. B(H 13,C 7) 1.0992 -0.000287 0.0002 1.0994 15. B(H 14,C 8) 1.1013 -0.000742 0.0008 1.1021 16. A(O 1,C 0,C 2) 125.46 0.001446 -0.35 125.11 17. A(O 1,C 0,H 9) 121.71 0.001466 -0.29 121.42 18. A(C 2,C 0,H 9) 112.83 -0.002912 0.70 113.53 19. A(C 3,C 2,C 8) 119.18 0.000114 -0.00 119.17 20. A(C 0,C 2,C 8) 120.41 -0.000838 0.15 120.56 21. A(C 0,C 2,C 3) 120.42 0.000724 -0.15 120.27 22. A(C 4,C 3,H 10) 122.14 0.001211 -0.30 121.84 23. A(C 2,C 3,C 4) 120.54 0.000244 -0.04 120.49 24. A(C 2,C 3,H 10) 117.33 -0.001455 0.34 117.67 25. A(C 3,C 4,C 5) 119.97 0.000098 -0.04 119.93 26. A(C 5,C 4,H 11) 119.22 -0.000654 0.15 119.37 27. A(C 3,C 4,H 11) 120.81 0.000556 -0.11 120.70 28. A(O 6,C 5,C 7) 117.67 0.000342 0.00 117.67 29. A(C 4,C 5,C 7) 119.79 -0.000892 0.17 119.96 30. A(C 4,C 5,O 6) 122.54 0.000551 -0.18 122.37 31. A(C 5,O 6,H 12) 108.28 -0.001422 0.43 108.71 32. A(C 5,C 7,C 8) 119.79 0.001025 -0.20 119.59 33. A(C 8,C 7,H 13) 121.78 -0.000446 0.08 121.87 34. A(C 5,C 7,H 13) 118.43 -0.000579 0.12 118.55 35. A(C 7,C 8,H 14) 120.29 0.000979 -0.21 120.08 36. A(C 2,C 8,C 7) 120.74 -0.000588 0.11 120.85 37. A(C 2,C 8,H 14) 118.97 -0.000391 0.10 119.07 38. D(C 3,C 2,C 0,H 9) -179.70 0.000093 -0.23 -179.93 39. D(C 8,C 2,C 0,O 1) -179.80 -0.000062 0.10 -179.71 40. D(C 3,C 2,C 0,O 1) 0.14 -0.000085 0.15 0.29 41. D(C 8,C 2,C 0,H 9) 0.35 0.000117 -0.29 0.07 42. D(C 4,C 3,C 2,C 8) -0.10 -0.000021 0.05 -0.05 43. D(H 10,C 3,C 2,C 0) -0.05 -0.000006 0.01 -0.04 44. D(C 4,C 3,C 2,C 0) 179.95 0.000003 -0.00 179.95 45. D(H 10,C 3,C 2,C 8) 179.90 -0.000030 0.07 179.96 46. D(H 11,C 4,C 3,H 10) 0.10 0.000024 -0.07 0.03 47. D(C 5,C 4,C 3,H 10) 179.99 -0.000015 0.03 180.02 48. D(H 11,C 4,C 3,C 2) -179.90 0.000015 -0.06 -179.97 49. D(C 5,C 4,C 3,C 2) -0.01 -0.000024 0.04 0.02 50. D(C 7,C 5,C 4,C 3) 0.19 0.000069 -0.15 0.03 51. D(O 6,C 5,C 4,C 3) -179.82 0.000025 -0.10 -179.92 52. D(O 6,C 5,C 4,H 11) 0.07 -0.000012 0.00 0.07 53. D(C 7,C 5,C 4,H 11) -179.92 0.000032 -0.05 -179.98 54. D(H 12,O 6,C 5,C 7) 178.82 -0.000227 0.20 179.02 55. D(H 12,O 6,C 5,C 4) -1.17 -0.000184 0.14 -1.03 56. D(H 13,C 7,C 5,O 6) -0.36 -0.000072 0.19 -0.17 57. D(H 13,C 7,C 5,C 4) 179.63 -0.000114 0.28 179.91 58. D(C 8,C 7,C 5,O 6) 179.77 -0.000032 0.09 179.86 59. D(C 8,C 7,C 5,C 4) -0.24 -0.000074 0.17 -0.07 60. D(H 14,C 8,C 7,H 13) 0.20 0.000053 -0.13 0.07 61. D(H 14,C 8,C 7,C 5) -179.94 0.000011 -0.02 -179.96 62. D(C 2,C 8,C 7,H 13) -179.74 0.000072 -0.18 -179.93 63. D(C 2,C 8,C 7,C 5) 0.13 0.000031 -0.08 0.05 64. D(H 14,C 8,C 2,C 3) -179.89 0.000036 -0.09 -179.98 65. D(H 14,C 8,C 2,C 0) 0.05 0.000013 -0.03 0.02 66. D(C 7,C 8,C 2,C 3) 0.05 0.000018 -0.03 0.01 67. D(C 7,C 8,C 2,C 0) 179.99 -0.000005 0.02 180.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.876 %) Internal coordinates : 0.000 s ( 0.969 %) B/P matrices and projection : 0.001 s (27.422 %) Hessian update/contruction : 0.000 s ( 8.718 %) Making the step : 0.001 s (24.216 %) Converting the step to Cartesian: 0.000 s ( 2.122 %) Storing new data : 0.000 s ( 0.969 %) Checking convergence : 0.000 s ( 1.614 %) Final printing : 0.001 s (33.003 %) Total time : 0.004 s Time for energy+gradient : 4.062 s Time for complete geometry iter : 4.653 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.620268 0.072461 -0.130816 O -3.332688 -0.919387 -0.098559 C -1.144831 0.060947 -0.059246 C -0.447244 -1.161620 0.049894 C 0.944039 -1.178099 0.116652 C 1.667145 0.037129 0.075697 O 3.020670 0.078468 0.135232 C 0.977825 1.264442 -0.032032 C -0.415033 1.268246 -0.098901 H -3.060646 1.113365 -0.217606 H -1.040997 -2.088119 0.079375 H 1.492366 -2.131140 0.201281 H 3.358227 -0.833224 0.223052 H 1.562806 2.194858 -0.060224 H -0.961370 2.221674 -0.183800 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.951589 0.136932 -0.247207 1 O 8.0000 0 15.999 -6.297867 -1.737390 -0.186250 2 C 6.0000 0 12.011 -2.163418 0.115172 -0.111958 3 C 6.0000 0 12.011 -0.845169 -2.195144 0.094287 4 C 6.0000 0 12.011 1.783975 -2.226284 0.220440 5 C 6.0000 0 12.011 3.150447 0.070163 0.143047 6 O 8.0000 0 15.999 5.708239 0.148283 0.255552 7 C 6.0000 0 12.011 1.847822 2.389449 -0.060531 8 C 6.0000 0 12.011 -0.784299 2.396638 -0.186895 9 H 1.0000 0 1.008 -5.783783 2.103955 -0.411217 10 H 1.0000 0 1.008 -1.967199 -3.945973 0.149996 11 H 1.0000 0 1.008 2.820164 -4.027271 0.380367 12 H 1.0000 0 1.008 6.346129 -1.574564 0.421507 13 H 1.0000 0 1.008 2.953275 4.147680 -0.113807 14 H 1.0000 0 1.008 -1.816727 4.198355 -0.347331 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.221615768071 0.00000000 0.00000000 C 1 2 0 1.477216273572 125.09037292 0.00000000 C 3 1 2 1.411810411414 120.26553600 0.29186597 C 4 3 1 1.392981087423 120.49444278 179.94866380 C 5 4 3 1.414686328955 119.93186118 0.02829942 O 6 5 4 1.355464608516 122.36680222 180.09301348 C 6 5 4 1.411759110767 119.96117135 0.03322000 C 8 6 5 1.394467769023 119.58651621 359.92842608 H 1 2 3 1.133554726895 121.40030529 180.24023608 H 4 3 1 1.100823014518 117.67060151 359.96047683 H 5 4 3 1.102775186831 120.69850370 180.03998646 H 7 6 5 0.976134505058 108.71022799 358.96517198 H 8 6 5 1.099395855671 118.54709521 179.89950815 H 9 8 6 1.102141809870 120.07855254 180.04146182 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.308519242534 0.00000000 0.00000000 C 1 2 0 2.791534197624 125.09037292 0.00000000 C 3 1 2 2.667935030591 120.26553600 0.29186597 C 4 3 1 2.632352764962 120.49444278 179.94866380 C 5 4 3 2.673369727127 119.93186118 0.02829942 O 6 5 4 2.561456894319 122.36680222 180.09301348 C 6 5 4 2.667838086417 119.96117135 0.03322000 C 8 6 5 2.635162186033 119.58651621 359.92842608 H 1 2 3 2.142107991643 121.40030529 180.24023608 H 4 3 1 2.080254019357 117.67060151 359.96047683 H 5 4 3 2.083943090395 120.69850370 180.03998646 H 7 6 5 1.844626884430 108.71022799 358.96517198 H 8 6 5 2.077557079986 118.54709521 179.89950815 H 9 8 6 2.082746181399 120.07855254 180.04146182 ************************************************************ * 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 ... 2417 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6529 la=0 lb=0: 715 shell pairs la=1 lb=0: 868 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 315 shell pairs la=2 lb=1: 198 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 = 6.66 MB left = 4089.34 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= 396.052846750425 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.821e-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 ... 73597 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: 19.9 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 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 9.2 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 -419.9993560881637222 0.00e+00 1.75e-04 9.18e-04 3.82e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -419.9993731105633969 -1.70e-05 5.09e-04 2.72e-03 2.91e-03 0.1 *** Restarting incremental Fock matrix formation *** 3 -419.9994142245915327 -4.11e-05 1.01e-04 5.29e-04 1.18e-04 0.1 4 -419.9994133357920418 8.89e-07 6.16e-05 3.82e-04 2.53e-04 0.1 5 -419.9994147889846090 -1.45e-06 4.37e-05 3.89e-04 4.23e-05 0.1 6 -419.9994145898479019 1.99e-07 3.16e-05 3.41e-04 1.16e-04 0.1 7 -419.9994148431965186 -2.53e-07 1.41e-05 1.09e-04 1.87e-05 0.1 8 -419.9994148157577456 2.74e-08 8.91e-06 7.33e-05 3.88e-05 0.1 9 -419.9994148502253211 -3.45e-08 4.71e-06 2.81e-05 4.56e-06 0.1 10 -419.9994148505757039 -3.50e-10 2.83e-06 1.94e-05 7.70e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -419.99941484938165 Eh -11428.76511 eV Components: Nuclear Repulsion : 396.05284675042458 Eh 10777.14586 eV Electronic Energy : -816.05226159980623 Eh -22205.91096 eV One Electron Energy: -1355.30914614748303 Eh -36879.83680 eV Two Electron Energy: 539.25688454767680 Eh 14673.92584 eV Virial components: Potential Energy : -836.04490011935468 Eh -22749.93832 eV Kinetic Energy : 416.04548526997297 Eh 11321.17321 eV Virial Ratio : 2.00950359929238 DFT components: N(Alpha) : 31.999989539870 electrons N(Beta) : 31.999989539870 electrons N(Total) : 63.999979079739 electrons E(X) : -54.610578627445 Eh E(C) : -2.145130527582 Eh E(XC) : -56.755709155028 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.5038e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9387e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.8277e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9080e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.6976e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3420e-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 -0.015288046 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.014702895772 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000381020 0.000026168 -0.000019949 2 O : -0.000333797 -0.000096404 -0.000009461 3 C : -0.000212387 0.000011136 -0.000010846 4 C : -0.000058147 -0.000270110 0.000013878 5 C : 0.000199409 -0.000261114 0.000025520 6 C : 0.000271931 0.000001244 0.000012775 7 O : 0.000380739 -0.000015829 0.000019097 8 C : 0.000178713 0.000269997 -0.000008142 9 C : -0.000054080 0.000314956 -0.000022061 10 H : -0.000111475 0.000012630 -0.000006136 11 H : -0.000043117 -0.000111993 0.000004906 12 H : 0.000053246 -0.000110044 0.000009249 13 H : 0.000078079 -0.000000140 0.000003763 14 H : 0.000058987 0.000102446 -0.000003457 15 H : -0.000027082 0.000127057 -0.000009137 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 ... 0.0010019372 RMS gradient ... 0.0001493600 MAX gradient ... 0.0003810195 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000654937 -0.000025784 -0.000502283 2 O : 0.000158994 -0.000273232 0.000200016 3 C : -0.000095587 -0.000061381 0.000131188 4 C : 0.000883479 0.000035005 0.000024344 5 C : -0.000175379 0.000188441 -0.000075816 6 C : -0.000456409 -0.000014874 0.000024316 7 O : 0.000612181 0.000075468 -0.000262486 8 C : -0.000731195 -0.000788597 0.000047361 9 C : 0.000110599 0.000612429 0.000008055 10 H : 0.000934141 0.000130030 0.000173550 11 H : -0.000525138 0.000409012 -0.000033126 12 H : 0.000171641 0.000341385 -0.000006438 13 H : -0.000042609 -0.000190393 0.000218508 14 H : 0.000015856 -0.000072399 0.000047530 15 H : -0.000205637 -0.000365111 0.000005281 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000454774 -0.0000515224 0.0001149118 Norm of the Cartesian gradient ... 0.0023853674 RMS gradient ... 0.0003555896 MAX gradient ... 0.0009341406 ------- TIMINGS ------- Total SCF gradient time .... 0.553 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.024 sec ( 4.3%) RI-J Coulomb gradient .... 0.142 sec ( 25.7%) XC gradient .... 0.348 sec ( 63.0%) 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 .... -420.014702896 Eh Current gradient norm .... 0.002385367 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 .... 0.999638262 Lowest eigenvalues of augmented Hessian: -0.000034846 0.008902631 0.016033806 0.025724063 0.026450536 Length of the computed step .... 0.026904826 The final length of the internal step .... 0.026904826 Converting the step to Cartesian space: Initial RMS(Int)= 0.0032869477 Transforming coordinates: Iter 0: RMS(Cart)= 0.0047865660 RMS(Int)= 1.8799063243 done Storing new coordinates .... done The predicted energy change is .... -0.000017436 Previously predicted energy change .... -0.000062197 Actually observed energy change .... -0.000082300 Ratio of predicted to observed change .... 1.323218596 New trust radius .... 0.300000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000823003 0.0000050000 NO RMS gradient 0.0003037636 0.0001000000 NO MAX gradient 0.0010758046 0.0003000000 NO RMS step 0.0032869477 0.0020000000 NO MAX step 0.0166326485 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.38 Max(Dihed) 0.95 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(O 1,C 0) 1.2216 0.000133 -0.0001 1.2215 2. B(C 2,C 0) 1.4772 -0.000433 0.0006 1.4778 3. B(C 3,C 2) 1.4118 -0.000352 0.0002 1.4120 4. B(C 4,C 3) 1.3930 -0.000199 0.0004 1.3934 5. B(C 5,C 4) 1.4147 -0.000512 0.0005 1.4152 6. B(O 6,C 5) 1.3555 0.000563 -0.0008 1.3547 7. B(C 7,C 5) 1.4118 -0.000157 0.0001 1.4118 8. B(C 8,C 7) 1.3945 -0.000406 0.0006 1.3951 9. B(C 8,C 2) 1.4113 -0.000491 0.0005 1.4118 10. B(H 9,C 0) 1.1336 -0.000255 0.0000 1.1336 11. B(H 10,C 3) 1.1008 -0.000062 0.0001 1.1009 12. B(H 11,C 4) 1.1028 -0.000210 0.0003 1.1030 13. B(H 12,O 6) 0.9761 0.000185 -0.0004 0.9758 14. B(H 13,C 7) 1.0994 -0.000054 0.0000 1.0994 15. B(H 14,C 8) 1.1021 -0.000214 0.0004 1.1026 16. A(O 1,C 0,C 2) 125.09 0.000190 -0.15 124.94 17. A(O 1,C 0,H 9) 121.40 0.000885 -0.26 121.14 18. A(C 2,C 0,H 9) 113.51 -0.001076 0.38 113.89 19. A(C 3,C 2,C 8) 119.17 0.000144 -0.02 119.15 20. A(C 0,C 2,C 8) 120.56 -0.000496 0.13 120.69 21. A(C 0,C 2,C 3) 120.27 0.000352 -0.10 120.16 22. A(C 4,C 3,H 10) 121.83 0.000652 -0.21 121.63 23. A(C 2,C 3,C 4) 120.49 0.000079 -0.02 120.47 24. A(C 2,C 3,H 10) 117.67 -0.000731 0.23 117.90 25. A(C 3,C 4,C 5) 119.93 -0.000080 -0.00 119.93 26. A(C 5,C 4,H 11) 119.37 -0.000291 0.11 119.47 27. A(C 3,C 4,H 11) 120.70 0.000370 -0.10 120.60 28. A(O 6,C 5,C 7) 117.67 0.000356 -0.06 117.62 29. A(C 4,C 5,C 7) 119.96 -0.000183 0.07 120.04 30. A(C 4,C 5,O 6) 122.37 -0.000172 -0.02 122.35 31. A(C 5,O 6,H 12) 108.71 -0.000192 0.16 108.87 32. A(C 5,C 7,C 8) 119.59 0.000372 -0.12 119.47 33. A(C 8,C 7,H 13) 121.87 -0.000127 0.04 121.91 34. A(C 5,C 7,H 13) 118.55 -0.000245 0.07 118.62 35. A(C 7,C 8,H 14) 120.08 0.000540 -0.16 119.92 36. A(C 2,C 8,C 7) 120.85 -0.000333 0.09 120.94 37. A(C 2,C 8,H 14) 119.07 -0.000207 0.07 119.14 38. D(C 3,C 2,C 0,H 9) -179.93 -0.000136 -0.01 -179.94 39. D(C 8,C 2,C 0,O 1) -179.71 0.000165 -0.13 -179.83 40. D(C 3,C 2,C 0,O 1) 0.29 0.000168 -0.12 0.17 41. D(C 8,C 2,C 0,H 9) 0.07 -0.000139 -0.02 0.05 42. D(C 4,C 3,C 2,C 8) -0.05 -0.000017 0.04 -0.01 43. D(H 10,C 3,C 2,C 0) -0.04 -0.000017 0.03 -0.01 44. D(C 4,C 3,C 2,C 0) 179.95 -0.000020 0.04 179.99 45. D(H 10,C 3,C 2,C 8) 179.96 -0.000014 0.04 180.00 46. D(H 11,C 4,C 3,H 10) 0.03 0.000003 -0.04 -0.01 47. D(C 5,C 4,C 3,H 10) -179.98 -0.000004 0.00 -179.98 48. D(H 11,C 4,C 3,C 2) -179.96 0.000006 -0.05 -180.01 49. D(C 5,C 4,C 3,C 2) 0.03 -0.000001 -0.01 0.02 50. D(C 7,C 5,C 4,C 3) 0.03 0.000018 -0.05 -0.02 51. D(O 6,C 5,C 4,C 3) -179.91 0.000014 -0.10 -180.01 52. D(O 6,C 5,C 4,H 11) 0.08 0.000007 -0.06 0.02 53. D(C 7,C 5,C 4,H 11) -179.98 0.000011 -0.01 -179.99 54. D(H 12,O 6,C 5,C 7) 179.02 -0.000178 0.91 179.93 55. D(H 12,O 6,C 5,C 4) -1.03 -0.000175 0.95 -0.08 56. D(H 13,C 7,C 5,O 6) -0.16 -0.000023 0.17 0.01 57. D(H 13,C 7,C 5,C 4) 179.90 -0.000026 0.12 180.02 58. D(C 8,C 7,C 5,O 6) 179.87 -0.000014 0.13 180.00 59. D(C 8,C 7,C 5,C 4) -0.07 -0.000017 0.07 0.00 60. D(H 14,C 8,C 7,H 13) 0.07 0.000019 -0.07 0.01 61. D(H 14,C 8,C 7,C 5) -179.96 0.000009 -0.02 -179.98 62. D(C 2,C 8,C 7,H 13) -179.92 0.000009 -0.08 -180.00 63. D(C 2,C 8,C 7,C 5) 0.05 -0.000001 -0.04 0.01 64. D(H 14,C 8,C 2,C 3) -179.98 0.000008 -0.04 -180.02 65. D(H 14,C 8,C 2,C 0) 0.02 0.000011 -0.03 -0.01 66. D(C 7,C 8,C 2,C 3) 0.01 0.000018 -0.02 -0.01 67. D(C 7,C 8,C 2,C 0) -179.99 0.000021 -0.02 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.394 %) Internal coordinates : 0.000 s ( 1.307 %) B/P matrices and projection : 0.000 s (33.798 %) Hessian update/contruction : 0.000 s (13.850 %) Making the step : 0.000 s (29.878 %) Converting the step to Cartesian: 0.000 s ( 2.613 %) Storing new data : 0.000 s ( 1.655 %) Checking convergence : 0.000 s ( 1.829 %) Final printing : 0.000 s (13.589 %) Total time : 0.001 s Time for energy+gradient : 4.184 s Time for complete geometry iter : 4.692 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.621108 0.072675 -0.130831 O -3.329959 -0.921651 -0.100320 C -1.145070 0.062543 -0.059128 C -0.448482 -1.160833 0.050216 C 0.943183 -1.177981 0.118015 C 1.667103 0.037380 0.077757 O 3.019729 0.077836 0.140346 C 0.980006 1.265868 -0.031423 C -0.413441 1.269277 -0.098814 H -3.069640 1.110115 -0.217718 H -1.039360 -2.089295 0.079467 H 1.489380 -2.132461 0.203635 H 3.359671 -0.833793 0.214334 H 1.565541 2.195943 -0.061022 H -0.957553 2.224379 -0.184513 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.953176 0.137335 -0.247235 1 O 8.0000 0 15.999 -6.292710 -1.741668 -0.189577 2 C 6.0000 0 12.011 -2.163869 0.118189 -0.111735 3 C 6.0000 0 12.011 -0.847508 -2.193657 0.094894 4 C 6.0000 0 12.011 1.782358 -2.226062 0.223015 5 C 6.0000 0 12.011 3.150369 0.070637 0.146940 6 O 8.0000 0 15.999 5.706460 0.147089 0.265215 7 C 6.0000 0 12.011 1.851943 2.392143 -0.059381 8 C 6.0000 0 12.011 -0.781290 2.398586 -0.186732 9 H 1.0000 0 1.008 -5.800779 2.097813 -0.411428 10 H 1.0000 0 1.008 -1.964107 -3.948194 0.150171 11 H 1.0000 0 1.008 2.814520 -4.029768 0.384814 12 H 1.0000 0 1.008 6.348858 -1.575640 0.405032 13 H 1.0000 0 1.008 2.958443 4.149731 -0.115315 14 H 1.0000 0 1.008 -1.809513 4.203468 -0.348678 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.221508742611 0.00000000 0.00000000 C 1 2 0 1.477813245739 124.94693860 0.00000000 C 3 1 2 1.412033756408 120.16070917 0.17321270 C 4 3 1 1.393421461590 120.47290185 179.98684076 C 5 4 3 1.415196985914 119.92960074 0.00000000 O 6 5 4 1.354676857751 122.35009658 179.98923736 C 6 5 4 1.411809403278 120.03489436 0.00000000 C 8 6 5 1.395079319361 119.47023227 0.00000000 H 1 2 3 1.133583695657 121.14965827 180.12562296 H 4 3 1 1.100923932934 117.90168519 0.00000000 H 5 4 3 1.103038494325 120.59564622 179.98916156 H 7 6 5 0.975757052609 108.87245699 359.91932564 H 8 6 5 1.099439629243 118.61990068 180.01855631 H 9 8 6 1.102552762333 119.92041084 180.02009924 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.308316993725 0.00000000 0.00000000 C 1 2 0 2.792662311528 124.94693860 0.00000000 C 3 1 2 2.668357091463 120.16070917 0.17321270 C 4 3 1 2.633184951534 120.47290185 179.98684076 C 5 4 3 2.674334728928 119.92960074 0.00000000 O 6 5 4 2.559968261110 122.35009658 179.98923736 C 6 5 4 2.667933125490 120.03489436 0.00000000 C 8 6 5 2.636317848689 119.47023227 0.00000000 H 1 2 3 2.142162734670 121.14965827 180.12562296 H 4 3 1 2.080444727524 117.90168519 0.00000000 H 5 4 3 2.084440669447 120.59564622 179.98916156 H 7 6 5 1.843913602674 108.87245699 359.91932564 H 8 6 5 2.077639800049 118.61990068 180.01855631 H 9 8 6 2.083522769007 119.92041084 180.02009924 ************************************************************ * 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 ... 2416 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6526 la=0 lb=0: 715 shell pairs la=1 lb=0: 867 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 315 shell pairs la=2 lb=1: 198 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 = 6.66 MB left = 4089.34 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= 396.017301686323 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.831e-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 ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 73597 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 0.4 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: 9.2 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 -419.9993920450677365 0.00e+00 1.47e-04 1.90e-03 3.88e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -419.9994053026431970 -1.33e-05 4.24e-04 5.61e-03 2.81e-03 0.1 *** Restarting incremental Fock matrix formation *** 3 -419.9994375894343079 -3.23e-05 6.58e-05 4.76e-04 1.03e-04 0.1 4 -419.9994376513389511 -6.19e-08 4.10e-05 2.40e-04 1.34e-04 0.1 5 -419.9994378672002426 -2.16e-07 3.41e-05 2.37e-04 6.76e-05 0.1 6 -419.9994378801303014 -1.29e-08 2.54e-05 2.59e-04 7.40e-05 0.1 7 -419.9994379325249270 -5.24e-08 1.83e-05 1.20e-04 4.10e-05 0.1 8 -419.9994379594878069 -2.70e-08 8.50e-06 6.83e-05 1.86e-05 0.1 9 -419.9994379627677858 -3.28e-09 7.16e-06 4.30e-05 1.49e-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 : -419.99943797054192 Eh -11428.76573 eV Components: Nuclear Repulsion : 396.01730168632292 Eh 10776.17863 eV Electronic Energy : -816.01673965686484 Eh -22204.94436 eV One Electron Energy: -1355.24430579796194 Eh -36878.07241 eV Two Electron Energy: 539.22756614109710 Eh 14673.12804 eV Virial components: Potential Energy : -836.04008840851156 Eh -22749.80738 eV Kinetic Energy : 416.04065043796959 Eh 11321.04165 eV Virial Ratio : 2.00951538636526 DFT components: N(Alpha) : 31.999990909488 electrons N(Beta) : 31.999990909488 electrons N(Total) : 63.999981818975 electrons E(X) : -54.609577741396 Eh E(C) : -2.145048968605 Eh E(XC) : -56.754626710001 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.2800e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3044e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.1643e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8140e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4941e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5080e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015284600 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.014722570362 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000381220 0.000026093 -0.000020017 2 O : -0.000333440 -0.000096564 -0.000009722 3 C : -0.000212660 0.000011239 -0.000010961 4 C : -0.000058792 -0.000269972 0.000013826 5 C : 0.000199338 -0.000261231 0.000025709 6 C : 0.000271810 0.000001318 0.000012994 7 O : 0.000380787 -0.000015769 0.000019335 8 C : 0.000178798 0.000270333 -0.000008164 9 C : -0.000053456 0.000315228 -0.000022206 10 H : -0.000111366 0.000012357 -0.000006132 11 H : -0.000043034 -0.000111978 0.000004875 12 H : 0.000053099 -0.000110153 0.000009371 13 H : 0.000078066 -0.000000400 0.000003795 14 H : 0.000058963 0.000102330 -0.000003504 15 H : -0.000026893 0.000127170 -0.000009200 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 ... 0.0010021265 RMS gradient ... 0.0001493882 MAX gradient ... 0.0003812199 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000570232 0.000046697 -0.000269541 2 O : 0.000360403 0.000130292 0.000092491 3 C : 0.000003869 -0.000386823 0.000097858 4 C : 0.000195888 0.000022986 0.000013460 5 C : 0.000153059 -0.000132543 -0.000017435 6 C : -0.000240890 0.000396568 -0.000017770 7 O : -0.000107993 -0.000350682 -0.000002450 8 C : 0.000107886 -0.000161839 0.000021692 9 C : 0.000059471 0.000213149 -0.000001905 10 H : 0.000211611 -0.000051301 0.000087811 11 H : -0.000240477 0.000091940 -0.000012750 12 H : 0.000089477 0.000056733 0.000008513 13 H : 0.000059803 0.000149469 0.000012653 14 H : 0.000055107 0.000006558 -0.000007606 15 H : -0.000136982 -0.000031205 -0.000005020 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000459892 -0.0000567899 0.0001302841 Norm of the Cartesian gradient ... 0.0011892837 RMS gradient ... 0.0001772879 MAX gradient ... 0.0005702324 ------- TIMINGS ------- Total SCF gradient time .... 0.549 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.020 sec ( 3.7%) RI-J Coulomb gradient .... 0.143 sec ( 26.0%) XC gradient .... 0.349 sec ( 63.6%) 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 .... -420.014722570 Eh Current gradient norm .... 0.001189284 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 .... 0.999991647 Lowest eigenvalues of augmented Hessian: -0.000002670 0.009022244 0.016030086 0.025725136 0.026451264 Length of the computed step .... 0.004087230 The final length of the internal step .... 0.004087230 Converting the step to Cartesian space: Initial RMS(Int)= 0.0004993346 Transforming coordinates: Iter 0: RMS(Cart)= 0.0008625960 RMS(Int)= 1.0855450545 done Storing new coordinates .... done The predicted energy change is .... -0.000001335 Previously predicted energy change .... -0.000017436 Actually observed energy change .... -0.000019675 Ratio of predicted to observed change .... 1.128400788 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000196746 0.0000050000 NO RMS gradient 0.0001080625 0.0001000000 NO MAX gradient 0.0003145700 0.0003000000 NO RMS step 0.0004993346 0.0020000000 YES MAX step 0.0013817459 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.08 Max(Dihed) 0.07 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(O 1,C 0) 1.2215 -0.000315 0.0002 1.2217 2. B(C 2,C 0) 1.4778 0.000003 0.0001 1.4779 3. B(C 3,C 2) 1.4120 -0.000093 0.0001 1.4121 4. B(C 4,C 3) 1.3934 0.000071 -0.0000 1.3934 5. B(C 5,C 4) 1.4152 -0.000015 0.0001 1.4153 6. B(O 6,C 5) 1.3547 -0.000054 0.0000 1.3547 7. B(C 7,C 5) 1.4118 -0.000152 0.0001 1.4120 8. B(C 8,C 7) 1.3951 0.000045 0.0000 1.3951 9. B(C 8,C 2) 1.4118 0.000097 -0.0000 1.4117 10. B(H 9,C 0) 1.1336 -0.000136 0.0002 1.1338 11. B(H 10,C 3) 1.1009 0.000051 -0.0001 1.1009 12. B(H 11,C 4) 1.1030 -0.000004 0.0000 1.1031 13. B(H 12,O 6) 0.9758 -0.000116 0.0001 0.9758 14. B(H 13,C 7) 1.0994 0.000035 -0.0000 1.0994 15. B(H 14,C 8) 1.1026 0.000041 -0.0000 1.1025 16. A(O 1,C 0,C 2) 124.95 -0.000217 0.01 124.96 17. A(O 1,C 0,H 9) 121.15 0.000298 -0.08 121.07 18. A(C 2,C 0,H 9) 113.90 -0.000081 0.06 113.97 19. A(C 3,C 2,C 8) 119.15 0.000093 -0.02 119.13 20. A(C 0,C 2,C 8) 120.69 -0.000172 0.04 120.73 21. A(C 0,C 2,C 3) 120.16 0.000079 -0.02 120.14 22. A(C 4,C 3,H 10) 121.63 0.000276 -0.07 121.55 23. A(C 2,C 3,C 4) 120.47 -0.000022 -0.00 120.47 24. A(C 2,C 3,H 10) 117.90 -0.000254 0.07 117.98 25. A(C 3,C 4,C 5) 119.93 -0.000114 0.02 119.95 26. A(C 5,C 4,H 11) 119.47 -0.000051 0.02 119.50 27. A(C 3,C 4,H 11) 120.60 0.000166 -0.04 120.56 28. A(O 6,C 5,C 7) 117.62 0.000073 -0.01 117.60 29. A(C 4,C 5,C 7) 120.03 0.000181 -0.02 120.02 30. A(C 4,C 5,O 6) 122.35 -0.000254 0.03 122.38 31. A(C 5,O 6,H 12) 108.87 0.000198 -0.01 108.86 32. A(C 5,C 7,C 8) 119.47 -0.000055 -0.00 119.47 33. A(C 8,C 7,H 13) 121.91 0.000074 -0.01 121.90 34. A(C 5,C 7,H 13) 118.62 -0.000019 0.01 118.63 35. A(C 7,C 8,H 14) 119.92 0.000180 -0.05 119.87 36. A(C 2,C 8,C 7) 120.94 -0.000083 0.02 120.96 37. A(C 2,C 8,H 14) 119.14 -0.000097 0.03 119.16 38. D(C 3,C 2,C 0,H 9) -179.94 -0.000073 0.05 -179.90 39. D(C 8,C 2,C 0,O 1) -179.83 0.000078 -0.07 -179.90 40. D(C 3,C 2,C 0,O 1) 0.17 0.000082 -0.07 0.10 41. D(C 8,C 2,C 0,H 9) 0.05 -0.000078 0.05 0.10 42. D(C 4,C 3,C 2,C 8) -0.01 -0.000004 0.01 0.00 43. D(H 10,C 3,C 2,C 0) -0.01 -0.000006 0.01 0.00 44. D(C 4,C 3,C 2,C 0) 179.99 -0.000008 0.01 180.00 45. D(H 10,C 3,C 2,C 8) 180.00 -0.000002 0.01 180.00 46. D(H 11,C 4,C 3,H 10) -0.01 -0.000003 0.00 -0.01 47. D(C 5,C 4,C 3,H 10) -179.98 0.000002 -0.01 -179.99 48. D(H 11,C 4,C 3,C 2) 179.99 -0.000001 0.00 179.99 49. D(C 5,C 4,C 3,C 2) 0.02 0.000005 -0.01 0.01 50. D(C 7,C 5,C 4,C 3) -0.02 -0.000004 0.00 -0.02 51. D(O 6,C 5,C 4,C 3) 179.99 -0.000002 -0.00 179.99 52. D(O 6,C 5,C 4,H 11) 0.02 0.000004 -0.01 0.01 53. D(C 7,C 5,C 4,H 11) -179.99 0.000001 -0.01 -180.00 54. D(H 12,O 6,C 5,C 7) 179.93 -0.000013 0.05 179.98 55. D(H 12,O 6,C 5,C 4) -0.08 -0.000016 0.06 -0.02 56. D(H 13,C 7,C 5,O 6) 0.01 0.000004 0.01 0.02 57. D(H 13,C 7,C 5,C 4) -179.98 0.000006 0.00 -179.98 58. D(C 8,C 7,C 5,O 6) 179.99 0.000001 0.01 180.00 59. D(C 8,C 7,C 5,C 4) 0.00 0.000003 0.00 0.01 60. D(H 14,C 8,C 7,H 13) 0.00 -0.000002 -0.00 0.00 61. D(H 14,C 8,C 7,C 5) -179.98 0.000001 -0.00 -179.98 62. D(C 2,C 8,C 7,H 13) 180.00 -0.000005 -0.00 179.99 63. D(C 2,C 8,C 7,C 5) 0.01 -0.000002 -0.00 0.01 64. D(H 14,C 8,C 2,C 3) 179.98 -0.000001 -0.00 179.98 65. D(H 14,C 8,C 2,C 0) -0.01 0.000004 -0.01 -0.02 66. D(C 7,C 8,C 2,C 3) -0.01 0.000002 -0.00 -0.01 67. D(C 7,C 8,C 2,C 0) 180.00 0.000007 -0.01 179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.104 %) Internal coordinates : 0.000 s ( 1.165 %) B/P matrices and projection : 0.001 s (33.231 %) Hessian update/contruction : 0.000 s (12.569 %) Making the step : 0.000 s (28.755 %) Converting the step to Cartesian: 0.000 s ( 2.636 %) Storing new data : 0.000 s ( 1.594 %) Checking convergence : 0.000 s ( 2.146 %) Final printing : 0.000 s (16.616 %) Total time : 0.002 s Time for energy+gradient : 3.969 s Time for complete geometry iter : 4.485 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.621339 0.072628 -0.130374 O -3.330169 -0.921937 -0.100937 C -1.145230 0.062946 -0.058953 C -0.448692 -1.160588 0.050360 C 0.942964 -1.177852 0.118188 C 1.667397 0.037282 0.077861 O 3.020023 0.077965 0.140512 C 0.980336 1.265946 -0.031399 C -0.413158 1.269370 -0.098697 H -3.071397 1.109548 -0.218131 H -1.038427 -2.089702 0.079654 H 1.488451 -2.132780 0.203740 H 3.359969 -0.833811 0.213690 H 1.565730 2.196055 -0.061133 H -0.956459 2.224930 -0.184381 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.953613 0.137248 -0.246371 1 O 8.0000 0 15.999 -6.293108 -1.742208 -0.190742 2 C 6.0000 0 12.011 -2.164170 0.118951 -0.111405 3 C 6.0000 0 12.011 -0.847905 -2.193193 0.095167 4 C 6.0000 0 12.011 1.781944 -2.225818 0.223343 5 C 6.0000 0 12.011 3.150923 0.070452 0.147135 6 O 8.0000 0 15.999 5.707016 0.147333 0.265530 7 C 6.0000 0 12.011 1.852566 2.392292 -0.059336 8 C 6.0000 0 12.011 -0.780755 2.398762 -0.186510 9 H 1.0000 0 1.008 -5.804099 2.096742 -0.412208 10 H 1.0000 0 1.008 -1.962343 -3.948965 0.150524 11 H 1.0000 0 1.008 2.812764 -4.030370 0.385012 12 H 1.0000 0 1.008 6.349421 -1.575675 0.403816 13 H 1.0000 0 1.008 2.958801 4.149943 -0.115525 14 H 1.0000 0 1.008 -1.807445 4.204508 -0.348429 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.221665556285 0.00000000 0.00000000 C 1 2 0 1.477868011460 124.96164250 0.00000000 C 3 1 2 1.412143326601 120.13763224 0.10002008 C 4 3 1 1.393414801143 120.47280036 179.99947034 C 5 4 3 1.415266647968 119.94701796 0.00000000 O 6 5 4 1.354687308647 122.38179074 179.98619061 C 6 5 4 1.411951563234 120.01737723 0.00000000 C 8 6 5 1.395121731930 119.46580844 0.00000000 H 1 2 3 1.133779702399 121.07116742 179.99816376 H 4 3 1 1.100863303062 117.97509715 0.00000000 H 5 4 3 1.103069096183 120.55694939 179.99116615 H 7 6 5 0.975835303066 108.85910776 0.00000000 H 8 6 5 1.099396358832 118.63230793 180.02104200 H 9 8 6 1.102547773558 119.87234778 180.01667033 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.308613328623 0.00000000 0.00000000 C 1 2 0 2.792765803742 124.96164250 0.00000000 C 3 1 2 2.668564149120 120.13763224 0.10002008 C 4 3 1 2.633172365113 120.47280036 179.99947034 C 5 4 3 2.674466371132 119.94701796 0.00000000 O 6 5 4 2.559988010442 122.38179074 179.98619061 C 6 5 4 2.668201768874 120.01737723 0.00000000 C 8 6 5 2.636397996830 119.46580844 0.00000000 H 1 2 3 2.142533133733 121.07116742 179.99816376 H 4 3 1 2.080330153671 117.97509715 0.00000000 H 5 4 3 2.084498498578 120.55694939 179.99116615 H 7 6 5 1.844061474606 108.85910776 0.00000000 H 8 6 5 2.077558030822 118.63230793 180.02104200 H 9 8 6 2.083513341590 119.87234778 180.01667033 ************************************************************ * 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 ... 2416 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6526 la=0 lb=0: 715 shell pairs la=1 lb=0: 867 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 315 shell pairs la=2 lb=1: 198 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 = 6.66 MB left = 4089.34 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= 395.991943401418 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.831e-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 ... 73597 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 0.4 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: 9.2 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 -419.9994399127529618 0.00e+00 9.07e-05 5.85e-04 4.17e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -419.9994408899128189 -9.77e-07 3.39e-05 2.67e-04 3.81e-05 0.1 3 -419.9994408196179734 7.03e-08 2.89e-05 3.76e-04 1.29e-04 0.1 4 -419.9994409572577183 -1.38e-07 1.65e-05 1.04e-04 2.71e-05 0.1 5 -419.9994409560155759 1.24e-09 7.80e-06 5.89e-05 2.42e-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 : -419.99944097193799 Eh -11428.76582 eV Components: Nuclear Repulsion : 395.99194340141781 Eh 10775.48860 eV Electronic Energy : -815.99138437335580 Eh -22204.25441 eV One Electron Energy: -1355.19410045189375 Eh -36876.70625 eV Two Electron Energy: 539.20271607853795 Eh 14672.45184 eV Virial components: Potential Energy : -836.03826931043113 Eh -22749.75788 eV Kinetic Energy : 416.03882833849315 Eh 11320.99207 eV Virial Ratio : 2.00951981489147 DFT components: N(Alpha) : 31.999991179621 electrons N(Beta) : 31.999991179621 electrons N(Total) : 63.999982359242 electrons E(X) : -54.609167173518 Eh E(C) : -2.145015623927 Eh E(XC) : -56.754182797444 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.2421e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.8853e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.8032e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.8611e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4247e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.9858e-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: 9.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.015283378 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.014724349484 ------------------------- -------------------- ************************************************************ * 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 C : -0.000381279 0.000026068 -0.000019960 2 O : -0.000333416 -0.000096508 -0.000009821 3 C : -0.000212670 0.000011297 -0.000010936 4 C : -0.000058817 -0.000269903 0.000013858 5 C : 0.000199231 -0.000261235 0.000025723 6 C : 0.000271823 0.000001309 0.000012989 7 O : 0.000380787 -0.000015768 0.000019319 8 C : 0.000178751 0.000270329 -0.000008184 9 C : -0.000053339 0.000315216 -0.000022182 10 H : -0.000111340 0.000012292 -0.000006142 11 H : -0.000042946 -0.000112026 0.000004883 12 H : 0.000053042 -0.000110203 0.000009377 13 H : 0.000078067 -0.000000382 0.000003788 14 H : 0.000058953 0.000102319 -0.000003515 15 H : -0.000026845 0.000127196 -0.000009197 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 ... 0.0010020850 RMS gradient ... 0.0001493820 MAX gradient ... 0.0003812792 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000253491 0.000054812 0.000001817 2 O : 0.000133540 0.000033963 -0.000015647 3 C : 0.000055229 -0.000208269 0.000020649 4 C : 0.000091425 -0.000043325 0.000009968 5 C : 0.000045093 -0.000131699 -0.000000950 6 C : -0.000125056 0.000251249 -0.000015968 7 O : -0.000088139 -0.000194096 0.000009413 8 C : 0.000139029 0.000024025 0.000012170 9 C : 0.000030942 0.000087498 -0.000005475 10 H : 0.000016570 -0.000011247 -0.000002053 11 H : -0.000116647 0.000043559 -0.000008238 12 H : 0.000052094 0.000013914 0.000005203 13 H : 0.000058819 0.000086144 0.000002214 14 H : 0.000033294 -0.000004867 -0.000008405 15 H : -0.000072703 -0.000001661 -0.000004697 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000142428 -0.0000705749 0.0001336915 Norm of the Cartesian gradient ... 0.0005938196 RMS gradient ... 0.0000885214 MAX gradient ... 0.0002534915 ------- TIMINGS ------- Total SCF gradient time .... 0.583 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.020 sec ( 3.5%) RI-J Coulomb gradient .... 0.142 sec ( 24.3%) XC gradient .... 0.387 sec ( 66.4%) 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 .... -420.014724349 Eh Current gradient norm .... 0.000593820 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 .... 0.999996248 Lowest eigenvalues of augmented Hessian: -0.000000903 0.008980348 0.016106470 0.025695319 0.026451042 Length of the computed step .... 0.002739486 The final length of the internal step .... 0.002739486 Converting the step to Cartesian space: Initial RMS(Int)= 0.0003346815 Transforming coordinates: Iter 0: RMS(Cart)= 0.0005196949 RMS(Int)= 1.5351495490 done Storing new coordinates .... done The predicted energy change is .... -0.000000452 Previously predicted energy change .... -0.000001335 Actually observed energy change .... -0.000001779 Ratio of predicted to observed change .... 1.332840165 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000017791 0.0000050000 YES RMS gradient 0.0000566800 0.0001000000 YES MAX gradient 0.0001545641 0.0003000000 YES RMS step 0.0003346815 0.0020000000 YES MAX step 0.0008589960 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.05 Max(Dihed) 0.05 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(O 1,C 0) 1.2217 -0.000107 0.0001 1.2217 2. B(C 2,C 0) 1.4779 0.000104 -0.0001 1.4777 3. B(C 3,C 2) 1.4121 -0.000003 0.0000 1.4122 4. B(C 4,C 3) 1.3934 0.000039 -0.0000 1.3934 5. B(C 5,C 4) 1.4153 0.000082 -0.0001 1.4152 6. B(O 6,C 5) 1.3547 -0.000033 0.0000 1.3547 7. B(C 7,C 5) 1.4120 -0.000056 0.0001 1.4121 8. B(C 8,C 7) 1.3951 0.000075 -0.0001 1.3951 9. B(C 8,C 2) 1.4117 0.000115 -0.0001 1.4116 10. B(H 9,C 0) 1.1338 -0.000015 0.0001 1.1339 11. B(H 10,C 3) 1.1009 0.000026 -0.0000 1.1008 12. B(H 11,C 4) 1.1031 0.000014 0.0000 1.1031 13. B(H 12,O 6) 0.9758 -0.000058 0.0001 0.9759 14. B(H 13,C 7) 1.0994 0.000014 -0.0000 1.0994 15. B(H 14,C 8) 1.1025 0.000035 -0.0000 1.1025 16. A(O 1,C 0,C 2) 124.96 -0.000123 0.03 124.99 17. A(O 1,C 0,H 9) 121.07 0.000075 -0.03 121.04 18. A(C 2,C 0,H 9) 113.97 0.000048 0.01 113.98 19. A(C 3,C 2,C 8) 119.13 0.000054 -0.01 119.12 20. A(C 0,C 2,C 8) 120.73 -0.000059 0.02 120.75 21. A(C 0,C 2,C 3) 120.14 0.000005 -0.01 120.13 22. A(C 4,C 3,H 10) 121.55 0.000142 -0.05 121.50 23. A(C 2,C 3,C 4) 120.47 -0.000026 0.00 120.48 24. A(C 2,C 3,H 10) 117.98 -0.000116 0.04 118.02 25. A(C 3,C 4,C 5) 119.95 -0.000061 0.02 119.96 26. A(C 5,C 4,H 11) 119.50 -0.000022 0.01 119.51 27. A(C 3,C 4,H 11) 120.56 0.000083 -0.03 120.53 28. A(O 6,C 5,C 7) 117.60 0.000001 -0.01 117.60 29. A(C 4,C 5,C 7) 120.02 0.000132 -0.03 119.99 30. A(C 4,C 5,O 6) 122.38 -0.000133 0.03 122.42 31. A(C 5,O 6,H 12) 108.86 0.000155 -0.04 108.82 32. A(C 5,C 7,C 8) 119.47 -0.000082 0.01 119.48 33. A(C 8,C 7,H 13) 121.90 0.000075 -0.02 121.89 34. A(C 5,C 7,H 13) 118.63 0.000008 0.00 118.64 35. A(C 7,C 8,H 14) 119.87 0.000073 -0.03 119.84 36. A(C 2,C 8,C 7) 120.96 -0.000016 0.01 120.97 37. A(C 2,C 8,H 14) 119.16 -0.000057 0.02 119.18 38. D(C 3,C 2,C 0,H 9) -179.90 0.000004 0.03 -179.87 39. D(C 8,C 2,C 0,O 1) -179.90 -0.000019 0.04 -179.86 40. D(C 3,C 2,C 0,O 1) 0.10 -0.000014 0.02 0.12 41. D(C 8,C 2,C 0,H 9) 0.10 -0.000001 0.05 0.15 42. D(C 4,C 3,C 2,C 8) 0.00 0.000001 -0.00 0.00 43. D(H 10,C 3,C 2,C 0) 0.00 -0.000004 0.02 0.02 44. D(C 4,C 3,C 2,C 0) 180.00 -0.000004 0.02 180.02 45. D(H 10,C 3,C 2,C 8) -180.00 0.000001 -0.00 -180.00 46. D(H 11,C 4,C 3,H 10) -0.01 -0.000002 0.01 -0.01 47. D(C 5,C 4,C 3,H 10) -179.99 -0.000000 0.00 -179.99 48. D(H 11,C 4,C 3,C 2) 179.99 -0.000002 0.01 180.00 49. D(C 5,C 4,C 3,C 2) 0.01 -0.000000 -0.00 0.01 50. D(C 7,C 5,C 4,C 3) -0.02 -0.000002 0.00 -0.01 51. D(O 6,C 5,C 4,C 3) 179.99 -0.000000 0.00 179.99 52. D(O 6,C 5,C 4,H 11) 0.01 0.000001 -0.01 0.00 53. D(C 7,C 5,C 4,H 11) -180.00 -0.000000 -0.00 -180.00 54. D(H 12,O 6,C 5,C 7) 179.98 -0.000001 0.04 180.02 55. D(H 12,O 6,C 5,C 4) -0.02 -0.000003 0.04 0.02 56. D(H 13,C 7,C 5,O 6) 0.02 0.000005 -0.01 0.01 57. D(H 13,C 7,C 5,C 4) -179.98 0.000007 -0.02 -179.99 58. D(C 8,C 7,C 5,O 6) -180.00 0.000002 -0.00 -180.00 59. D(C 8,C 7,C 5,C 4) 0.01 0.000003 -0.01 0.00 60. D(H 14,C 8,C 7,H 13) 0.00 -0.000002 0.00 0.01 61. D(H 14,C 8,C 7,C 5) -179.98 0.000001 -0.01 -179.99 62. D(C 2,C 8,C 7,H 13) 179.99 -0.000006 0.02 180.01 63. D(C 2,C 8,C 7,C 5) 0.01 -0.000002 0.01 0.01 64. D(H 14,C 8,C 2,C 3) 179.98 -0.000003 0.01 179.99 65. D(H 14,C 8,C 2,C 0) -0.02 0.000002 -0.01 -0.03 66. D(C 7,C 8,C 2,C 3) -0.01 0.000001 -0.00 -0.02 67. D(C 7,C 8,C 2,C 0) 179.99 0.000005 -0.02 179.97 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.469 %) Internal coordinates : 0.000 s ( 0.438 %) B/P matrices and projection : 0.000 s (10.923 %) Hessian update/contruction : 0.002 s (68.920 %) Making the step : 0.000 s (11.330 %) Converting the step to Cartesian: 0.000 s ( 1.221 %) Storing new data : 0.000 s ( 0.720 %) Checking convergence : 0.000 s ( 0.595 %) Final printing : 0.000 s ( 5.321 %) Total time : 0.003 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 10 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.621354 0.072548 -0.130339 O -3.330573 -0.921822 -0.100239 C -1.145361 0.063104 -0.059157 C -0.448733 -1.160426 0.050246 C 0.942877 -1.177710 0.118213 C 1.667649 0.037161 0.077968 O 3.020274 0.078227 0.140731 C 0.980321 1.265797 -0.031320 C -0.413100 1.269294 -0.098814 H -3.071741 1.109373 -0.218711 H -1.037662 -2.089994 0.079569 H 1.487884 -2.132916 0.203743 H 3.359902 -0.833798 0.213294 H 1.565475 2.196039 -0.060772 H -0.955859 2.225123 -0.184410 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.953641 0.137095 -0.246304 1 O 8.0000 0 15.999 -6.293871 -1.741991 -0.189425 2 C 6.0000 0 12.011 -2.164419 0.119249 -0.111790 3 C 6.0000 0 12.011 -0.847983 -2.192888 0.094950 4 C 6.0000 0 12.011 1.781779 -2.225548 0.223389 5 C 6.0000 0 12.011 3.151400 0.070224 0.147338 6 O 8.0000 0 15.999 5.707491 0.147827 0.265943 7 C 6.0000 0 12.011 1.852538 2.392010 -0.059185 8 C 6.0000 0 12.011 -0.780646 2.398619 -0.186732 9 H 1.0000 0 1.008 -5.804749 2.096412 -0.413305 10 H 1.0000 0 1.008 -1.960896 -3.949516 0.150363 11 H 1.0000 0 1.008 2.811693 -4.030627 0.385018 12 H 1.0000 0 1.008 6.349295 -1.575651 0.403068 13 H 1.0000 0 1.008 2.958319 4.149913 -0.114843 14 H 1.0000 0 1.008 -1.806311 4.204873 -0.348484 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.221748027378 0.00000000 0.00000000 C 1 2 0 1.477738338919 124.98918127 0.00000000 C 3 1 2 1.412191469846 120.13118071 0.12476046 C 4 3 1 1.393376160180 120.47724098 180.01587855 C 5 4 3 1.415211861965 119.96332724 0.00000000 O 6 5 4 1.354703326761 122.41508463 179.98619375 C 6 5 4 1.412059089533 119.98989197 0.00000000 C 8 6 5 1.395059252442 119.47935685 0.00000000 H 1 2 3 1.133872035143 121.03566558 179.99442949 H 4 3 1 1.100814289839 118.01987040 0.00000000 H 5 4 3 1.103071941749 120.52925909 179.99611879 H 7 6 5 0.975911113067 108.81980216 0.00000000 H 8 6 5 1.099373892063 118.63545317 180.00560575 H 9 8 6 1.102507113694 119.84438962 180.01109721 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.308769176404 0.00000000 0.00000000 C 1 2 0 2.792520758153 124.98918127 0.00000000 C 3 1 2 2.668655126669 120.13118071 0.12476046 C 4 3 1 2.633099344274 120.47724098 180.01587855 C 5 4 3 2.674362840591 119.96332724 0.00000000 O 6 5 4 2.560018280291 122.41508463 179.98619375 C 6 5 4 2.668404964132 119.98989197 0.00000000 C 8 6 5 2.636279927708 119.47935685 0.00000000 H 1 2 3 2.142707617333 121.03566558 179.99442949 H 4 3 1 2.080237532103 118.01987040 0.00000000 H 5 4 3 2.084503875918 120.52925909 179.99611879 H 7 6 5 1.844204734747 108.81980216 0.00000000 H 8 6 5 2.077515574781 118.63545317 180.00560575 H 9 8 6 2.083436505582 119.84438962 180.01109721 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 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 C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 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 ... 2416 Total number of primitive shell pairs ... 9726 Primitive shell pairs kept ... 6527 la=0 lb=0: 715 shell pairs la=1 lb=0: 867 shell pairs la=1 lb=1: 280 shell pairs la=2 lb=0: 315 shell pairs la=2 lb=1: 198 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 = 6.66 MB left = 4089.34 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= 395.985157874142 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.830e-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 ... 73596 Total number of batches ... 1157 Average number of points per batch ... 63 Average number of grid points per atom ... 4906 Grids setup in 0.4 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 * ************************************************************ ------------------------------------------------------------------------------- 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 .... 395.9851578741 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: 9.2 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 -419.9994412241401847 0.00e+00 7.18e-05 6.39e-04 3.04e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -419.9994417640431834 -5.40e-07 2.65e-05 1.44e-04 3.00e-05 0.1 3 -419.9994417082083942 5.58e-08 2.19e-05 2.89e-04 9.42e-05 0.1 4 -419.9994418078082958 -9.96e-08 1.34e-05 1.41e-04 2.08e-05 0.1 5 -419.9994417981495758 9.66e-09 7.04e-06 4.82e-05 3.13e-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 : -419.99944181522363 Eh -11428.76584 eV Components: Nuclear Repulsion : 395.98515787414163 Eh 10775.30395 eV Electronic Energy : -815.98459968936527 Eh -22204.06979 eV One Electron Energy: -1355.18026133417402 Eh -36876.32967 eV Two Electron Energy: 539.19566164480875 Eh 14672.25988 eV Virial components: Potential Energy : -836.03854102568164 Eh -22749.76528 eV Kinetic Energy : 416.03909921045801 Eh 11320.99944 eV Virial Ratio : 2.00951915964697 DFT components: N(Alpha) : 31.999991304869 electrons N(Beta) : 31.999991304869 electrons N(Total) : 63.999982609739 electrons E(X) : -54.609188655429 Eh E(C) : -2.145013637649 Eh E(XC) : -56.754202293078 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.6587e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8173e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.0433e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8733e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.1340e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4230e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.813110 -511.9307 1 2.0000 -18.744285 -510.0579 2 2.0000 -9.981080 -271.5990 3 2.0000 -9.970843 -271.3204 4 2.0000 -9.922688 -270.0101 5 2.0000 -9.919998 -269.9369 6 2.0000 -9.919605 -269.9262 7 2.0000 -9.914301 -269.7818 8 2.0000 -9.908829 -269.6330 9 2.0000 -0.986517 -26.8445 10 2.0000 -0.930205 -25.3122 11 2.0000 -0.782949 -21.3051 12 2.0000 -0.687998 -18.7214 13 2.0000 -0.686691 -18.6858 14 2.0000 -0.589967 -16.0538 15 2.0000 -0.570895 -15.5348 16 2.0000 -0.512328 -13.9412 17 2.0000 -0.506816 -13.7912 18 2.0000 -0.458419 -12.4742 19 2.0000 -0.419886 -11.4257 20 2.0000 -0.399793 -10.8789 21 2.0000 -0.388617 -10.5748 22 2.0000 -0.385299 -10.4845 23 2.0000 -0.381067 -10.3694 24 2.0000 -0.353714 -9.6251 25 2.0000 -0.352241 -9.5850 26 2.0000 -0.343038 -9.3345 27 2.0000 -0.308261 -8.3882 28 2.0000 -0.303263 -8.2522 29 2.0000 -0.247288 -6.7290 30 2.0000 -0.215887 -5.8746 31 2.0000 -0.202589 -5.5127 32 0.0000 -0.087857 -2.3907 33 0.0000 -0.055407 -1.5077 34 0.0000 0.004260 0.1159 35 0.0000 0.006989 0.1902 36 0.0000 0.041715 1.1351 37 0.0000 0.060814 1.6548 38 0.0000 0.089081 2.4240 39 0.0000 0.106509 2.8983 40 0.0000 0.112694 3.0665 41 0.0000 0.124345 3.3836 42 0.0000 0.173652 4.7253 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.127836 1 O : -0.177749 2 C : -0.018995 3 C : 0.002603 4 C : -0.038735 5 C : 0.123048 6 O : -0.143963 7 C : -0.016358 8 C : -0.001632 9 H : -0.024812 10 H : 0.006768 11 H : -0.015558 12 H : 0.180409 13 H : -0.000767 14 H : -0.002093 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.171793 s : 3.171793 pz : 0.810503 p : 2.619294 px : 0.920647 py : 0.888144 dz2 : 0.004046 d : 0.081078 dxz : 0.009750 dyz : 0.009365 dx2y2 : 0.036472 dxy : 0.021445 1 O s : 3.757338 s : 3.757338 pz : 1.301635 p : 4.403345 px : 1.638288 py : 1.463422 dz2 : 0.001827 d : 0.017066 dxz : 0.001900 dyz : 0.003519 dx2y2 : 0.004260 dxy : 0.005561 2 C s : 3.058693 s : 3.058693 pz : 1.036578 p : 2.924104 px : 0.925473 py : 0.962053 dz2 : 0.002839 d : 0.036198 dxz : 0.003763 dyz : 0.005908 dx2y2 : 0.012728 dxy : 0.010961 3 C s : 3.252565 s : 3.252565 pz : 0.924342 p : 2.712998 px : 0.878624 py : 0.910032 dz2 : 0.002236 d : 0.031834 dxz : 0.006093 dyz : 0.003232 dx2y2 : 0.009390 dxy : 0.010884 4 C s : 3.211869 s : 3.211869 pz : 1.063842 p : 2.797454 px : 0.904941 py : 0.828671 dz2 : 0.002359 d : 0.029413 dxz : 0.004808 dyz : 0.002864 dx2y2 : 0.007615 dxy : 0.011768 5 C s : 2.987231 s : 2.987231 pz : 0.960157 p : 2.816469 px : 0.811059 py : 1.045252 dz2 : 0.005189 d : 0.073252 dxz : 0.017176 dyz : 0.006739 dx2y2 : 0.023922 dxy : 0.020227 6 O s : 3.680524 s : 3.680524 pz : 1.776429 p : 4.449700 px : 1.293686 py : 1.379585 dz2 : 0.001970 d : 0.013738 dxz : 0.002434 dyz : 0.000785 dx2y2 : 0.005703 dxy : 0.002846 7 C s : 3.241899 s : 3.241899 pz : 1.034477 p : 2.745625 px : 0.857295 py : 0.853853 dz2 : 0.002327 d : 0.028834 dxz : 0.004670 dyz : 0.002984 dx2y2 : 0.007591 dxy : 0.011262 8 C s : 3.228522 s : 3.228522 pz : 0.953923 p : 2.741105 px : 0.900511 py : 0.886671 dz2 : 0.002199 d : 0.032005 dxz : 0.006314 dyz : 0.003124 dx2y2 : 0.009352 dxy : 0.011017 9 H s : 1.006276 s : 1.006276 pz : 0.002572 p : 0.018537 px : 0.004590 py : 0.011375 10 H s : 0.970329 s : 0.970329 pz : 0.004397 p : 0.022904 px : 0.007375 py : 0.011132 11 H s : 0.992915 s : 0.992915 pz : 0.005434 p : 0.022643 px : 0.005653 py : 0.011556 12 H s : 0.751193 s : 0.751193 pz : 0.017857 p : 0.068397 px : 0.017246 py : 0.033294 13 H s : 0.978134 s : 0.978134 pz : 0.005026 p : 0.022633 px : 0.006504 py : 0.011103 14 H s : 0.979559 s : 0.979559 pz : 0.004720 p : 0.022534 px : 0.006220 py : 0.011594 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.081046 1 O : -0.134591 2 C : -0.105222 3 C : 0.019174 4 C : -0.078371 5 C : 0.049602 6 O : -0.015673 7 C : -0.055130 8 C : 0.002414 9 H : -0.010034 10 H : 0.039938 11 H : 0.031535 12 H : 0.099959 13 H : 0.039864 14 H : 0.035490 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.897611 s : 2.897611 pz : 0.798553 p : 2.825493 px : 1.020781 py : 1.006159 dz2 : 0.010801 d : 0.195851 dxz : 0.018979 dyz : 0.016644 dx2y2 : 0.094865 dxy : 0.054562 1 O s : 3.561197 s : 3.561197 pz : 1.297436 p : 4.543711 px : 1.674265 py : 1.572010 dz2 : 0.004080 d : 0.029683 dxz : 0.002347 dyz : 0.004391 dx2y2 : 0.007110 dxy : 0.011755 2 C s : 2.871687 s : 2.871687 pz : 1.014252 p : 3.131835 px : 1.050882 py : 1.066700 dz2 : 0.008186 d : 0.101701 dxz : 0.007517 dyz : 0.012510 dx2y2 : 0.038815 dxy : 0.034673 3 C s : 2.869870 s : 2.869870 pz : 0.919089 p : 3.023922 px : 1.049072 py : 1.055761 dz2 : 0.005773 d : 0.087034 dxz : 0.012999 dyz : 0.006385 dx2y2 : 0.029020 dxy : 0.032857 4 C s : 2.871499 s : 2.871499 pz : 1.038078 p : 3.123266 px : 1.062689 py : 1.022499 dz2 : 0.006214 d : 0.083607 dxz : 0.010050 dyz : 0.005416 dx2y2 : 0.025969 dxy : 0.035958 5 C s : 2.851627 s : 2.851627 pz : 0.943093 p : 2.930595 px : 0.883663 py : 1.103839 dz2 : 0.011245 d : 0.168176 dxz : 0.033751 dyz : 0.013730 dx2y2 : 0.058545 dxy : 0.050904 6 O s : 3.424396 s : 3.424396 pz : 1.744483 p : 4.564281 px : 1.351788 py : 1.468010 dz2 : 0.004017 d : 0.026996 dxz : 0.003839 dyz : 0.000430 dx2y2 : 0.012660 dxy : 0.006050 7 C s : 2.870751 s : 2.870751 pz : 1.017355 p : 3.102609 px : 1.053574 py : 1.031680 dz2 : 0.006122 d : 0.081770 dxz : 0.009878 dyz : 0.005674 dx2y2 : 0.025962 dxy : 0.034133 8 C s : 2.869722 s : 2.869722 pz : 0.939534 p : 3.040205 px : 1.054787 py : 1.045884 dz2 : 0.005607 d : 0.087658 dxz : 0.013380 dyz : 0.006198 dx2y2 : 0.029230 dxy : 0.033243 9 H s : 0.947165 s : 0.947165 pz : 0.008228 p : 0.062869 px : 0.014393 py : 0.040248 10 H s : 0.890997 s : 0.890997 pz : 0.012450 p : 0.069065 px : 0.022543 py : 0.034072 11 H s : 0.900925 s : 0.900925 pz : 0.015815 p : 0.067540 px : 0.017157 py : 0.034567 12 H s : 0.728722 s : 0.728722 pz : 0.045778 p : 0.171319 px : 0.036808 py : 0.088733 13 H s : 0.891689 s : 0.891689 pz : 0.015063 p : 0.068447 px : 0.019441 py : 0.033943 14 H s : 0.897602 s : 0.897602 pz : 0.013356 p : 0.066908 px : 0.018711 py : 0.034842 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 5.8722 6.0000 0.1278 4.0851 4.0851 -0.0000 1 O 8.1777 8.0000 -0.1777 2.3098 2.3098 -0.0000 2 C 6.0190 6.0000 -0.0190 3.6922 3.6922 -0.0000 3 C 5.9974 6.0000 0.0026 3.8701 3.8701 -0.0000 4 C 6.0387 6.0000 -0.0387 3.7508 3.7508 -0.0000 5 C 5.8770 6.0000 0.1230 3.9971 3.9971 0.0000 6 O 8.1440 8.0000 -0.1440 2.3172 2.3172 -0.0000 7 C 6.0164 6.0000 -0.0164 3.8226 3.8226 0.0000 8 C 6.0016 6.0000 -0.0016 3.8126 3.8126 0.0000 9 H 1.0248 1.0000 -0.0248 0.9782 0.9782 -0.0000 10 H 0.9932 1.0000 0.0068 1.0109 1.0109 -0.0000 11 H 1.0156 1.0000 -0.0156 0.9906 0.9906 -0.0000 12 H 0.8196 1.0000 0.1804 1.0109 1.0109 -0.0000 13 H 1.0008 1.0000 -0.0008 0.9947 0.9947 0.0000 14 H 1.0021 1.0000 -0.0021 0.9909 0.9909 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-O ) : 2.1209 B( 0-C , 2-C ) : 1.0096 B( 0-C , 9-H ) : 0.9225 B( 2-C , 3-C ) : 1.3288 B( 2-C , 8-C ) : 1.3056 B( 3-C , 4-C ) : 1.3967 B( 3-C , 10-H ) : 0.9700 B( 4-C , 5-C ) : 1.2737 B( 4-C , 11-H ) : 0.9715 B( 5-C , 6-O ) : 1.2338 B( 5-C , 7-C ) : 1.3241 B( 6-O , 12-H ) : 0.9568 B( 7-C , 8-C ) : 1.3979 B( 7-C , 13-H ) : 0.9806 B( 8-C , 14-H ) : 0.9720 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.887 sec Sum of individual times .... 0.806 sec ( 90.9%) SCF preparation .... 0.371 sec ( 41.8%) Fock matrix formation .... 0.375 sec ( 42.3%) Startup .... 0.001 sec ( 0.3% of F) Split-RI-J .... 0.145 sec ( 38.7% of F) XC integration .... 0.279 sec ( 74.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.092 sec ( 33.0% of XC) Density eval. .... 0.047 sec ( 16.7% of XC) XC-Functional eval. .... 0.017 sec ( 6.1% of XC) XC-Potential eval. .... 0.060 sec ( 21.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.005 sec ( 0.6%) Total Energy calculation .... 0.003 sec ( 0.3%) Population analysis .... 0.020 sec ( 2.2%) Orbital Transformation .... 0.004 sec ( 0.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.005 sec ( 0.6%) SOSCF solution .... 0.024 sec ( 2.7%) Finished LeanSCF after 0.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 9.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.015283073 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.014724888672 ------------------------- -------------------- *** 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 ... -0.248659 -0.132732 -0.003071 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 : -419.9994418152236335 Eh Basis : AO X Y Z Electronic contribution: -0.573112966 -0.765904493 0.022571738 Nuclear contribution : 2.004662635 0.829513323 0.040483403 ----------------------------------------- Total Dipole Moment : 1.431549669 0.063608830 0.063055141 ----------------------------------------- Magnitude (a.u.) : 1.434348803 Magnitude (Debye) : 3.645824919 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.167043 0.032855 0.027455 Rotational constants in MHz : 5007.827576 984.956298 823.071997 Dipole components along the rotational axes: x,y,z [a.u.] : -1.431323 -0.093100 -0.001516 x,y,z [Debye]: -3.638135 -0.236642 -0.003853 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 7.6 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 67.958 sec (= 1.133 min) Startup calculation ... 12.702 sec (= 0.212 min) 18.7 % SCF iterations ... 41.558 sec (= 0.693 min) 61.2 % Property calculations ... 0.625 sec (= 0.010 min) 0.9 % SCF Gradient evaluation ... 13.041 sec (= 0.217 min) 19.2 % Geometry relaxation ... 0.032 sec (= 0.001 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 14 seconds 597 msec