***************** * 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 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) 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 Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Wed Jul 15 11:32:23 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 39951 * Working dir.: /home/kseng/Masterthesis/nmr-project/Vanilla/3,4-Dihydroxybenzaldehyd *********************************** *************************************** 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> | 4> * xyzfile 0 1 orca.xyz | 5> | 6> ****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 .... 71 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,O 0) 1.3979 0.543598 2. B(C 2,C 1) 1.3819 0.643598 3. B(C 3,C 2) 1.3793 0.649902 4. B(C 4,C 3) 1.4006 0.600859 5. B(C 5,C 4) 1.4768 0.454205 6. B(O 6,C 5) 1.2739 0.857295 7. B(C 7,C 4) 1.3811 0.645465 8. B(C 8,C 7) 1.3975 0.607744 9. B(C 8,C 1) 1.3875 0.630506 10. B(O 9,C 8) 1.3922 0.555181 11. B(H 10,O 0) 1.0222 0.413732 12. B(H 11,C 2) 1.0973 0.350570 13. B(H 12,C 3) 1.0906 0.359367 14. B(H 13,C 5) 1.0825 0.370149 15. B(H 14,C 7) 1.0840 0.368071 16. B(H 15,O 9) 1.0193 0.418176 17. A(C 1,O 0,H 10) 121.2221 0.348117 18. A(O 0,C 1,C 2) 122.4363 0.424011 19. A(C 2,C 1,C 8) 118.0146 0.438322 20. A(O 0,C 1,C 8) 119.5491 0.422456 21. A(C 1,C 2,C 3) 122.4328 0.440726 22. A(C 3,C 2,H 11) 119.3138 0.354123 23. A(C 1,C 2,H 11) 118.2534 0.353539 24. A(C 2,C 3,C 4) 118.5529 0.435298 25. A(C 4,C 3,H 12) 120.9771 0.350922 26. A(C 2,C 3,H 12) 120.4699 0.355614 27. A(C 5,C 4,C 7) 119.3720 0.413542 28. A(C 3,C 4,C 7) 120.5780 0.434761 29. A(C 3,C 4,C 5) 120.0501 0.408325 30. A(O 6,C 5,H 13) 122.4478 0.372417 31. A(C 4,C 5,O 6) 119.3388 0.432227 32. A(C 4,C 5,H 13) 118.2134 0.336498 33. A(C 8,C 7,H 14) 121.8777 0.353024 34. A(C 4,C 7,H 14) 118.9912 0.356647 35. A(C 4,C 7,C 8) 119.1311 0.435654 36. A(C 7,C 8,O 9) 118.3742 0.421274 37. A(C 1,C 8,O 9) 120.3352 0.424051 38. A(C 1,C 8,C 7) 121.2906 0.433819 39. A(C 8,O 9,H 15) 116.2110 0.349987 40. D(C 2,C 1,O 0,H 10) 110.9862 0.021350 41. D(C 8,C 1,O 0,H 10) -69.0135 0.021350 42. D(H 11,C 2,C 1,C 8) -179.9998 0.028801 43. D(C 3,C 2,C 1,O 0) -179.9996 0.028801 44. D(H 11,C 2,C 1,O 0) 0.0005 0.028801 45. D(C 3,C 2,C 1,C 8) 0.0001 0.028801 46. D(C 4,C 3,C 2,C 1) -0.0002 0.029408 47. D(H 12,C 3,C 2,H 11) -0.0003 0.029408 48. D(C 4,C 3,C 2,H 11) 179.9997 0.029408 49. D(H 12,C 3,C 2,C 1) 179.9998 0.029408 50. D(C 7,C 4,C 3,C 2) 0.0001 0.024893 51. D(C 5,C 4,C 3,H 12) 0.0003 0.024893 52. D(C 7,C 4,C 3,H 12) -179.9998 0.024893 53. D(C 5,C 4,C 3,C 2) -179.9998 0.024893 54. D(H 13,C 5,C 4,C 7) 179.9990 0.014058 55. D(H 13,C 5,C 4,C 3) -0.0011 0.014058 56. D(O 6,C 5,C 4,C 7) -0.0010 0.014058 57. D(O 6,C 5,C 4,C 3) 179.9989 0.014058 58. D(H 14,C 7,C 4,C 5) 0.0002 0.028980 59. D(H 14,C 7,C 4,C 3) -179.9997 0.028980 60. D(C 8,C 7,C 4,C 5) 179.9999 0.028980 61. D(C 8,C 7,C 4,C 3) -0.0000 0.028980 62. D(O 9,C 8,C 7,H 14) -0.0002 0.025498 63. D(O 9,C 8,C 7,C 4) -179.9999 0.025498 64. D(C 1,C 8,C 7,H 14) 179.9996 0.025498 65. D(C 1,C 8,C 7,C 4) -0.0001 0.025498 66. D(O 9,C 8,C 1,C 2) 179.9999 0.027566 67. D(O 9,C 8,C 1,O 0) -0.0004 0.027566 68. D(C 7,C 8,C 1,C 2) 0.0000 0.027566 69. D(C 7,C 8,C 1,O 0) 179.9997 0.027566 70. D(H 15,O 9,C 8,C 1) 110.1326 0.022312 71. D(H 15,O 9,C 8,C 7) -69.8676 0.022312 ----------------------------------------------------------------- Number of atoms .... 16 Number of degrees of freedom .... 71 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.910521 -0.398302 -0.222661 C -1.515776 -0.342989 -0.146898 C -0.739792 -1.466805 0.064326 C 0.636372 -1.412144 0.139075 C 1.265810 -0.169243 -0.005078 C 2.737569 -0.072590 0.069265 O 3.295908 1.064668 -0.063716 C 0.521664 0.974759 -0.217344 C -0.870747 0.877494 -0.286829 O -1.605308 2.040474 -0.501300 H -3.497447 0.008311 0.508838 H -1.245858 -2.434069 0.175530 H 1.217554 -2.319543 0.306898 H 3.302301 -0.980895 0.236245 H 1.035396 1.923210 -0.325342 H -1.627126 2.707665 0.268992 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.500088 -0.752682 -0.420768 1 C 6.0000 0 12.011 -2.864402 -0.648155 -0.277597 2 C 6.0000 0 12.011 -1.398004 -2.771860 0.121559 3 C 6.0000 0 12.011 1.202569 -2.668565 0.262814 4 C 6.0000 0 12.011 2.392034 -0.319823 -0.009596 5 C 6.0000 0 12.011 5.173256 -0.137175 0.130892 6 O 8.0000 0 15.999 6.228363 2.011931 -0.120406 7 C 6.0000 0 12.011 0.985802 1.842028 -0.410721 8 C 6.0000 0 12.011 -1.645473 1.658223 -0.542028 9 O 8.0000 0 15.999 -3.033592 3.855937 -0.947320 10 H 1.0000 0 1.008 -6.609217 0.015706 0.961564 11 H 1.0000 0 1.008 -2.354330 -4.599724 0.331704 12 H 1.0000 0 1.008 2.300844 -4.383301 0.579953 13 H 1.0000 0 1.008 6.240445 -1.853623 0.446438 14 H 1.0000 0 1.008 1.956615 3.634340 -0.614807 15 H 1.0000 0 1.008 -3.074823 5.116745 0.508321 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.397895981525 0.00000000 0.00000000 C 2 1 0 1.381929501924 122.43634027 0.00000000 C 3 2 1 1.379276111886 122.43282537 180.00037706 C 4 3 2 1.400633849032 118.55294794 0.00000000 C 5 4 3 1.476801692218 120.05007434 180.00023801 O 6 5 4 1.273884666619 119.33879537 179.99885873 C 5 4 3 1.381141086231 120.57795895 0.00000000 C 2 1 3 1.387523639039 119.54910475 180.00029236 O 9 2 1 1.392156655324 120.33519891 0.00000000 H 1 2 3 1.022206949813 121.22210827 110.98624209 H 3 2 1 1.097300675142 118.25336093 0.00000000 H 4 3 2 1.090554914552 120.46993472 179.99980482 H 6 5 4 1.082507517410 118.21342175 0.00000000 H 8 5 4 1.084040329152 118.99122508 180.00027963 H 10 9 2 1.019298592596 116.21098261 110.13256367 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.641640568791 0.00000000 0.00000000 C 2 1 0 2.611468295023 122.43634027 0.00000000 C 3 2 1 2.606454114523 122.43282537 180.00037706 C 4 3 2 2.646814388570 118.55294794 0.00000000 C 5 4 3 2.790750752404 120.05007434 180.00023801 O 6 5 4 2.407293146111 119.33879537 179.99885873 C 5 4 3 2.609978405284 120.57795895 0.00000000 C 2 1 3 2.622039682125 119.54910475 180.00029236 O 9 2 1 2.630794814078 120.33519891 0.00000000 H 1 2 3 1.931691187338 121.22210827 110.98624209 H 3 2 1 2.073597762586 118.25336093 0.00000000 H 4 3 2 2.060850122506 120.46993472 179.99980482 H 6 5 4 2.045642745816 118.21342175 0.00000000 H 8 5 4 2.048539340224 118.99122508 180.00027963 H 10 9 2 1.926195188699 116.21098261 110.13256367 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 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 Atom 15H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 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 Atom 15H basis set group => 3 ------------------------------------------------------------------------------ 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2786 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7440 la=0 lb=0: 811 shell pairs la=1 lb=0: 1000 shell pairs la=1 lb=1: 324 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 6.96 MB left = 4089.04 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.108799363501 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.961e-04 Time for diagonalization ... 0.007 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 ... 79644 Total number of batches ... 1252 Average number of points per batch ... 63 Average number of grid points per atom ... 4978 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 32.9 MB ------------------------------------------------------------------------------- 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 .... 556 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 72 Basis Dimension Dim .... 170 Nuclear Repulsion ENuc .... 487.1087993635 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 ( 0.2 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 71.994745536 EX = -61.975386195 EC = -2.407181703 EX+EC = -64.382567898 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 ( 0.6 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.7 sec Maximum memory used throughout the entire GUESS-calculation: 11.7 MB ------------------------------------------------------------------------------------------- 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 -494.8279329806720739 0.00e+00 5.31e-03 1.94e-01 2.29e-01 0.700 1.2 Warning: op=0 Small HOMO/LUMO gap ( 0.088) - skipping pre-diagonalization Will do a full diagonalization 2 -494.9438083941840318 -1.16e-01 3.00e-03 8.38e-02 7.66e-02 0.700 0.9 ***Turning on AO-DIIS*** 3 -494.9800903238388514 -3.63e-02 1.15e-03 2.81e-02 2.06e-02 0.700 0.9 4 -495.0033249815615477 -2.32e-02 1.82e-03 3.95e-02 1.68e-02 0.000 0.9 5 -495.0564921931635922 -5.32e-02 4.94e-04 1.29e-02 6.55e-03 0.000 0.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -495.0569570736694800 -4.65e-04 2.01e-04 3.64e-03 2.25e-03 0.9 *** Restarting incremental Fock matrix formation *** 7 -495.0570070732553063 -5.00e-05 1.51e-04 3.33e-03 4.32e-04 1.0 8 -495.0569881723632193 1.89e-05 1.04e-04 3.85e-03 1.28e-03 0.8 9 -495.0570160499392500 -2.79e-05 7.37e-05 1.44e-03 2.75e-04 0.8 10 -495.0570114430956323 4.61e-06 4.18e-05 1.10e-03 3.88e-04 0.8 11 -495.0570176497409989 -6.21e-06 3.70e-05 5.52e-04 1.65e-04 0.8 12 -495.0570171451844885 5.05e-07 1.96e-05 3.46e-04 1.69e-04 0.8 13 -495.0570181641408567 -1.02e-06 1.25e-05 3.00e-04 3.43e-05 0.8 14 -495.0570180838751071 8.03e-08 7.07e-06 1.52e-04 5.72e-05 0.7 15 -495.0570182098101100 -1.26e-07 3.36e-06 7.97e-05 8.79e-06 0.7 16 -495.0570182007597282 9.05e-09 1.97e-06 5.42e-05 1.73e-05 0.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.05701821517329 Eh -13471.18633 eV Components: Nuclear Repulsion : 487.10879936350130 Eh 13254.90430 eV Electronic Energy : -982.16581757867459 Eh -26726.09062 eV One Electron Energy: -1640.94412490212471 Eh -44652.35972 eV Two Electron Energy: 658.77830732345012 Eh 17926.26910 eV Virial components: Potential Energy : -985.69536623272029 Eh -26822.13453 eV Kinetic Energy : 490.63834801754700 Eh 13350.94820 eV Virial Ratio : 2.00900596175468 DFT components: N(Alpha) : 36.000007909838 electrons N(Beta) : 36.000007909838 electrons N(Total) : 72.000015819675 electrons E(X) : -62.850780229981 Eh E(C) : -2.429945122528 Eh E(XC) : -65.280725352509 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.0504e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.4171e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.9651e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.2512e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7310e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4089e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.785053 -511.1673 1 2.0000 -18.782610 -511.1008 2 2.0000 -18.746947 -510.1304 3 2.0000 -9.974879 -271.4303 4 2.0000 -9.968397 -271.2539 5 2.0000 -9.961666 -271.0707 6 2.0000 -9.916100 -269.8308 7 2.0000 -9.911406 -269.7031 8 2.0000 -9.910205 -269.6704 9 2.0000 -9.906931 -269.5813 10 2.0000 -0.948801 -25.8182 11 2.0000 -0.925310 -25.1790 12 2.0000 -0.909059 -24.7368 13 2.0000 -0.787475 -21.4283 14 2.0000 -0.691810 -18.8251 15 2.0000 -0.678646 -18.4669 16 2.0000 -0.591903 -16.1065 17 2.0000 -0.568839 -15.4789 18 2.0000 -0.524055 -14.2603 19 2.0000 -0.512225 -13.9383 20 2.0000 -0.479476 -13.0472 21 2.0000 -0.449007 -12.2181 22 2.0000 -0.423328 -11.5193 23 2.0000 -0.393402 -10.7050 24 2.0000 -0.388958 -10.5841 25 2.0000 -0.378856 -10.3092 26 2.0000 -0.361053 -9.8247 27 2.0000 -0.349196 -9.5021 28 2.0000 -0.333402 -9.0723 29 2.0000 -0.328593 -8.9415 30 2.0000 -0.302305 -8.2261 31 2.0000 -0.262520 -7.1435 32 2.0000 -0.256502 -6.9798 33 2.0000 -0.234055 -6.3690 34 2.0000 -0.219666 -5.9774 35 2.0000 -0.204134 -5.5548 36 0.0000 -0.099285 -2.7017 37 0.0000 -0.049850 -1.3565 38 0.0000 -0.011874 -0.3231 39 0.0000 -0.000890 -0.0242 40 0.0000 0.026283 0.7152 41 0.0000 0.047075 1.2810 42 0.0000 0.073353 1.9960 43 0.0000 0.102270 2.7829 44 0.0000 0.119275 3.2456 45 0.0000 0.121326 3.3014 46 0.0000 0.143097 3.8939 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.265573 1 C : 0.188719 2 C : -0.059423 3 C : 0.023636 4 C : -0.010854 5 C : 0.170630 6 O : -0.222991 7 C : -0.027953 8 C : 0.106375 9 O : -0.267550 10 H : 0.214120 11 H : -0.009245 12 H : -0.014546 13 H : -0.016174 14 H : -0.019400 15 H : 0.210229 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.707029 s : 3.707029 pz : 1.544908 p : 4.548008 px : 1.214859 py : 1.788242 dz2 : 0.001757 d : 0.010536 dxz : 0.002979 dyz : 0.001531 dx2y2 : 0.002477 dxy : 0.001790 1 C s : 2.982371 s : 2.982371 pz : 1.006537 p : 2.759306 px : 0.747705 py : 1.005065 dz2 : 0.004897 d : 0.069604 dxz : 0.013647 dyz : 0.006490 dx2y2 : 0.021358 dxy : 0.023213 2 C s : 3.284683 s : 3.284683 pz : 1.002127 p : 2.742853 px : 0.857925 py : 0.882802 dz2 : 0.002535 d : 0.031887 dxz : 0.005905 dyz : 0.003341 dx2y2 : 0.008321 dxy : 0.011784 3 C s : 3.221478 s : 3.221478 pz : 0.980076 p : 2.722052 px : 0.887660 py : 0.854316 dz2 : 0.002258 d : 0.032834 dxz : 0.005773 dyz : 0.003520 dx2y2 : 0.009794 dxy : 0.011488 4 C s : 3.052593 s : 3.052593 pz : 1.012834 p : 2.919252 px : 0.947987 py : 0.958431 dz2 : 0.003141 d : 0.039009 dxz : 0.004134 dyz : 0.007099 dx2y2 : 0.013543 dxy : 0.011093 5 C s : 3.167783 s : 3.167783 pz : 0.813139 p : 2.588499 px : 0.925472 py : 0.849888 dz2 : 0.003963 d : 0.073088 dxz : 0.006899 dyz : 0.009720 dx2y2 : 0.027638 dxy : 0.024868 6 O s : 3.798023 s : 3.798023 pz : 1.297042 p : 4.410296 px : 1.730938 py : 1.382317 dz2 : 0.001663 d : 0.014671 dxz : 0.000998 dyz : 0.003656 dx2y2 : 0.003975 dxy : 0.004380 7 C s : 3.370831 s : 3.370831 pz : 0.958564 p : 2.626371 px : 0.881771 py : 0.786035 dz2 : 0.002501 d : 0.030751 dxz : 0.005668 dyz : 0.003331 dx2y2 : 0.010036 dxy : 0.009215 8 C s : 3.019082 s : 3.019082 pz : 1.021144 p : 2.805430 px : 0.878505 py : 0.905781 dz2 : 0.004841 d : 0.069113 dxz : 0.008156 dyz : 0.011603 dx2y2 : 0.022053 dxy : 0.022461 9 O s : 3.720300 s : 3.720300 pz : 1.506811 p : 4.535782 px : 1.744415 py : 1.284556 dz2 : 0.002203 d : 0.011469 dxz : 0.001512 dyz : 0.003674 dx2y2 : 0.001591 dxy : 0.002489 10 H s : 0.723950 s : 0.723950 pz : 0.024009 p : 0.061930 px : 0.018612 py : 0.019309 11 H s : 0.986520 s : 0.986520 pz : 0.004884 p : 0.022724 px : 0.006034 py : 0.011807 12 H s : 0.991459 s : 0.991459 pz : 0.005319 p : 0.023087 px : 0.006653 py : 0.011115 13 H s : 0.995201 s : 0.995201 pz : 0.003375 p : 0.020973 px : 0.006730 py : 0.010869 14 H s : 0.995456 s : 0.995456 pz : 0.004740 p : 0.023943 px : 0.007123 py : 0.012081 15 H s : 0.727006 s : 0.727006 pz : 0.024661 p : 0.062765 px : 0.016119 py : 0.021985 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.101926 1 C : 0.031696 2 C : -0.040458 3 C : -0.016538 4 C : -0.085368 5 C : 0.115965 6 O : -0.167542 7 C : -0.009148 8 C : 0.015944 9 O : -0.103808 10 H : 0.129859 11 H : 0.038756 12 H : 0.033088 13 H : -0.002565 14 H : 0.037326 15 H : 0.124719 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.443721 s : 3.443721 pz : 1.577247 p : 4.637409 px : 1.278979 py : 1.781183 dz2 : 0.003127 d : 0.020797 dxz : 0.006412 dyz : 0.002271 dx2y2 : 0.005315 dxy : 0.003671 1 C s : 2.846432 s : 2.846432 pz : 0.985393 p : 2.955536 px : 0.872015 py : 1.098129 dz2 : 0.011438 d : 0.166336 dxz : 0.025168 dyz : 0.014054 dx2y2 : 0.054114 dxy : 0.061561 2 C s : 2.862240 s : 2.862240 pz : 0.987919 p : 3.088500 px : 1.062219 py : 1.038362 dz2 : 0.006905 d : 0.089718 dxz : 0.013283 dyz : 0.006729 dx2y2 : 0.027246 dxy : 0.035556 3 C s : 2.857930 s : 2.857930 pz : 0.969832 p : 3.067789 px : 1.055021 py : 1.042936 dz2 : 0.005925 d : 0.090819 dxz : 0.012452 dyz : 0.007305 dx2y2 : 0.030442 dxy : 0.034695 4 C s : 2.861009 s : 2.861009 pz : 0.989555 p : 3.115126 px : 1.051221 py : 1.074349 dz2 : 0.008735 d : 0.109233 dxz : 0.008482 dyz : 0.015787 dx2y2 : 0.041296 dxy : 0.034934 5 C s : 2.900541 s : 2.900541 pz : 0.800945 p : 2.810314 px : 1.023595 py : 0.985774 dz2 : 0.009984 d : 0.173180 dxz : 0.013413 dyz : 0.018103 dx2y2 : 0.072338 dxy : 0.059343 6 O s : 3.599702 s : 3.599702 pz : 1.297361 p : 4.542452 px : 1.747224 py : 1.497866 dz2 : 0.003575 d : 0.025388 dxz : 0.001244 dyz : 0.004666 dx2y2 : 0.007125 dxy : 0.008779 7 C s : 2.865805 s : 2.865805 pz : 0.954238 p : 3.055435 px : 1.042529 py : 1.058668 dz2 : 0.006745 d : 0.087907 dxz : 0.012535 dyz : 0.006740 dx2y2 : 0.031838 dxy : 0.030050 8 C s : 2.851299 s : 2.851299 pz : 0.995884 p : 2.967837 px : 1.033261 py : 0.938692 dz2 : 0.010755 d : 0.164920 dxz : 0.016122 dyz : 0.022164 dx2y2 : 0.058096 dxy : 0.057783 9 O s : 3.450906 s : 3.450906 pz : 1.550806 p : 4.630693 px : 1.738453 py : 1.341434 dz2 : 0.003776 d : 0.022209 dxz : 0.001696 dyz : 0.008188 dx2y2 : 0.003350 dxy : 0.005199 10 H s : 0.716439 s : 0.716439 pz : 0.064022 p : 0.153702 px : 0.041225 py : 0.048455 11 H s : 0.893297 s : 0.893297 pz : 0.014662 p : 0.067947 px : 0.017657 py : 0.035628 12 H s : 0.897832 s : 0.897832 pz : 0.015383 p : 0.069080 px : 0.020287 py : 0.033410 13 H s : 0.931133 s : 0.931133 pz : 0.011233 p : 0.071431 px : 0.021872 py : 0.038326 14 H s : 0.888370 s : 0.888370 pz : 0.014359 p : 0.074305 px : 0.022658 py : 0.037287 15 H s : 0.720117 s : 0.720117 pz : 0.066590 p : 0.155164 px : 0.037960 py : 0.050614 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 O 8.2656 8.0000 -0.2656 2.1662 2.1662 -0.0000 1 C 5.8113 6.0000 0.1887 3.8734 3.8734 -0.0000 2 C 6.0594 6.0000 -0.0594 3.8429 3.8429 -0.0000 3 C 5.9764 6.0000 0.0236 3.7314 3.7314 -0.0000 4 C 6.0109 6.0000 -0.0109 3.6589 3.6589 0.0000 5 C 5.8294 6.0000 0.1706 4.0397 4.0397 -0.0000 6 O 8.2230 8.0000 -0.2230 2.2494 2.2494 0.0000 7 C 6.0280 6.0000 -0.0280 3.7795 3.7795 0.0000 8 C 5.8936 6.0000 0.1064 3.8788 3.8788 -0.0000 9 O 8.2676 8.0000 -0.2676 2.1462 2.1462 -0.0000 10 H 0.7859 1.0000 0.2141 0.9849 0.9849 0.0000 11 H 1.0092 1.0000 -0.0092 0.9975 0.9975 -0.0000 12 H 1.0145 1.0000 -0.0145 0.9883 0.9883 -0.0000 13 H 1.0162 1.0000 -0.0162 0.9818 0.9818 0.0000 14 H 1.0194 1.0000 -0.0194 1.0368 1.0368 0.0000 15 H 0.7898 1.0000 0.2102 0.9816 0.9816 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1554 B( 0-O , 10-H ) : 0.9234 B( 1-C , 2-C ) : 1.3425 B( 1-C , 8-C ) : 1.2808 B( 2-C , 3-C ) : 1.3626 B( 2-C , 11-H ) : 0.9839 B( 3-C , 4-C ) : 1.2836 B( 3-C , 12-H ) : 0.9895 B( 4-C , 5-C ) : 1.0165 B( 4-C , 7-C ) : 1.3009 B( 5-C , 6-O ) : 2.0524 B( 5-C , 13-H ) : 0.9459 B( 7-C , 8-C ) : 1.3172 B( 7-C , 14-H ) : 0.9982 B( 8-C , 9-O ) : 1.1285 B( 9-O , 15-H ) : 0.9356 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 14 sec Total time .... 14.688 sec Sum of individual times .... 13.856 sec ( 94.3%) SCF preparation .... 0.089 sec ( 0.6%) Fock matrix formation .... 13.647 sec ( 92.9%) Startup .... 0.003 sec ( 0.0% of F) Split-RI-J .... 4.721 sec ( 34.6% of F) XC integration .... 9.643 sec ( 70.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 3.469 sec ( 36.0% of XC) Density eval. .... 1.919 sec ( 19.9% of XC) XC-Functional eval. .... 0.864 sec ( 9.0% of XC) XC-Potential eval. .... 2.952 sec ( 30.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.015 sec ( 0.1%) Total Energy calculation .... 0.002 sec ( 0.0%) Population analysis .... 0.006 sec ( 0.0%) Orbital Transformation .... 0.012 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.043 sec ( 0.3%) SOSCF solution .... 0.042 sec ( 0.3%) Finished LeanSCF after 14.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 17.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.016897301 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.073915515843 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.4 sec) XC gradient ... done ( 4.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000401793 -0.000086586 0.000003497 2 C : -0.000269961 -0.000067029 -0.000017105 3 C : -0.000133006 -0.000336791 0.000031992 4 C : 0.000089365 -0.000338574 0.000051791 5 C : 0.000256338 -0.000048434 0.000017456 6 C : 0.000394910 -0.000003046 0.000024647 7 O : 0.000319071 0.000131576 0.000000206 8 C : 0.000085708 0.000220611 -0.000038244 9 C : -0.000206070 0.000197283 -0.000051636 10 O : -0.000163191 0.000381850 -0.000051769 11 H : -0.000089197 -0.000012802 0.000007376 12 H : -0.000047797 -0.000115012 0.000011413 13 H : 0.000035687 -0.000124438 0.000020197 14 H : 0.000113660 -0.000004481 0.000007584 15 H : 0.000059228 0.000116222 -0.000017705 16 H : -0.000042952 0.000089652 0.000000300 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 ... 0.0011162193 RMS gradient ... 0.0001611124 MAX gradient ... 0.0004017933 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.005019931 0.006199451 -0.012720748 2 C : 0.047778739 -0.011923419 -0.010572137 3 C : 0.010662182 0.032088950 -0.001189288 4 C : -0.003143266 -0.003313848 0.002297640 5 C : -0.025468479 0.018938060 -0.004266412 6 C : -0.003226433 -0.089873384 0.012901426 7 O : 0.015145692 0.058906527 -0.007794109 8 C : 0.015815572 -0.000487366 0.001538999 9 C : -0.007863615 -0.054408058 -0.005383758 10 O : 0.011299341 -0.011072176 -0.017786693 11 H : -0.037086267 0.006957803 0.023632475 12 H : 0.003538224 0.001393131 -0.000704473 13 H : -0.004064167 0.005273320 -0.001139266 14 H : -0.014537501 0.021183664 -0.003997155 15 H : -0.003724358 -0.009764639 0.001275572 16 H : -0.010145594 0.029901985 0.023907928 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000659754 0.0000695970 -0.0001531727 Norm of the Cartesian gradient ... 0.1588763617 RMS gradient ... 0.0229318276 MAX gradient ... 0.0898733837 ------- TIMINGS ------- Total SCF gradient time .... 6.287 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.258 sec ( 4.1%) RI-J Coulomb gradient .... 1.397 sec ( 22.2%) XC gradient .... 4.601 sec ( 73.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.073915516 Eh Current gradient norm .... 0.158876362 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 .... 0.960641298 Lowest eigenvalues of augmented Hessian: -0.027338806 0.014058327 0.014058581 0.021763809 0.022888135 Length of the computed step .... 0.289173307 The final length of the internal step .... 0.289173307 Converting the step to Cartesian space: Initial RMS(Int)= 0.0343185577 Transforming coordinates: Iter 0: RMS(Cart)= 0.0445205536 RMS(Int)= 2.1053718788 Iter 5: RMS(Cart)= 0.0000001116 RMS(Int)= 0.0000000894 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0140543559 0.0001000000 NO MAX gradient 0.0600425363 0.0003000000 NO RMS step 0.0343185577 0.0020000000 NO MAX step 0.1092299200 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0492 Max(Angles) 4.90 Max(Dihed) 6.26 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3979 0.030882 -0.0286 1.3693 2. B(C 2,C 1) 1.3819 -0.021893 0.0175 1.3994 3. B(C 3,C 2) 1.3793 -0.017916 0.0141 1.3934 4. B(C 4,C 3) 1.4006 -0.014498 0.0121 1.4127 5. B(C 5,C 4) 1.4768 -0.003193 0.0035 1.4803 6. B(O 6,C 5) 1.2739 0.060043 -0.0359 1.2380 7. B(C 7,C 4) 1.3811 -0.026723 0.0208 1.4019 8. B(C 8,C 7) 1.3975 -0.004847 0.0039 1.4015 9. B(C 8,C 1) 1.3875 -0.028278 0.0229 1.4104 10. B(O 9,C 8) 1.3922 0.014179 -0.0129 1.3793 11. B(H 10,O 0) 1.0222 0.040971 -0.0492 0.9731 12. B(H 11,C 2) 1.0973 -0.002931 0.0041 1.1014 13. B(H 12,C 3) 1.0906 -0.006729 0.0092 1.0998 14. B(H 13,C 5) 1.0825 -0.025977 0.0346 1.1171 15. B(H 14,C 7) 1.0840 -0.010435 0.0140 1.0980 16. B(H 15,O 9) 1.0193 0.037854 -0.0450 0.9743 17. A(C 1,O 0,H 10) 121.22 0.032097 -4.90 116.32 18. A(O 0,C 1,C 2) 122.44 0.011613 -1.49 120.94 19. A(C 2,C 1,C 8) 118.01 -0.006849 0.90 118.92 20. A(O 0,C 1,C 8) 119.55 -0.004763 0.59 120.14 21. A(C 1,C 2,C 3) 122.43 0.008388 -1.04 121.39 22. A(C 3,C 2,H 11) 119.31 -0.006708 0.90 120.21 23. A(C 1,C 2,H 11) 118.25 -0.001680 0.14 118.40 24. A(C 2,C 3,C 4) 118.55 -0.005269 0.69 119.24 25. A(C 4,C 3,H 12) 120.98 0.003225 -0.44 120.54 26. A(C 2,C 3,H 12) 120.47 0.002044 -0.25 120.22 27. A(C 5,C 4,C 7) 119.37 -0.001559 0.22 119.60 28. A(C 3,C 4,C 7) 120.58 0.002467 -0.37 120.21 29. A(C 3,C 4,C 5) 120.05 -0.000907 0.14 120.19 30. A(O 6,C 5,H 13) 122.45 0.010789 -1.39 121.06 31. A(C 4,C 5,O 6) 119.34 -0.019209 2.53 121.87 32. A(C 4,C 5,H 13) 118.21 0.008419 -1.15 117.06 33. A(C 8,C 7,H 14) 121.88 0.003856 -0.51 121.37 34. A(C 4,C 7,H 14) 118.99 0.001003 -0.08 118.91 35. A(C 4,C 7,C 8) 119.13 -0.004859 0.58 119.72 36. A(C 7,C 8,O 9) 118.37 -0.012151 1.54 119.92 37. A(C 1,C 8,O 9) 120.34 0.006028 -0.77 119.56 38. A(C 1,C 8,C 7) 121.29 0.006122 -0.77 120.52 39. A(C 8,O 9,H 15) 116.21 0.021322 -3.24 112.97 40. D(C 2,C 1,O 0,H 10) 110.99 -0.005431 6.26 117.24 41. D(C 8,C 1,O 0,H 10) -69.01 -0.003228 3.93 -65.08 42. D(H 11,C 2,C 1,C 8) -180.00 -0.000181 0.21 -179.79 43. D(C 3,C 2,C 1,O 0) -180.00 0.002351 -2.46 -182.46 44. D(H 11,C 2,C 1,O 0) 0.00 0.001990 -2.09 -2.09 45. D(C 3,C 2,C 1,C 8) 0.00 0.000180 -0.17 -0.17 46. D(C 4,C 3,C 2,C 1) -0.00 -0.000163 0.15 0.15 47. D(H 12,C 3,C 2,H 11) -0.00 0.000318 -0.33 -0.33 48. D(C 4,C 3,C 2,H 11) 180.00 0.000201 -0.22 179.78 49. D(H 12,C 3,C 2,C 1) 180.00 -0.000046 0.05 180.05 50. D(C 7,C 4,C 3,C 2) 0.00 0.000192 -0.20 -0.20 51. D(C 5,C 4,C 3,H 12) 0.00 -0.000014 0.01 0.01 52. D(C 7,C 4,C 3,H 12) -180.00 0.000075 -0.09 -180.09 53. D(C 5,C 4,C 3,C 2) -180.00 0.000103 -0.09 -180.09 54. D(H 13,C 5,C 4,C 7) 180.00 -0.000028 0.03 180.03 55. D(H 13,C 5,C 4,C 3) -0.00 0.000059 -0.07 -0.07 56. D(O 6,C 5,C 4,C 7) -0.00 -0.000123 0.16 0.16 57. D(O 6,C 5,C 4,C 3) 180.00 -0.000036 0.06 180.06 58. D(H 14,C 7,C 4,C 5) 0.00 -0.000318 0.32 0.32 59. D(H 14,C 7,C 4,C 3) -180.00 -0.000406 0.43 -179.57 60. D(C 8,C 7,C 4,C 5) 180.00 -0.000152 0.16 180.16 61. D(C 8,C 7,C 4,C 3) -0.00 -0.000240 0.26 0.26 62. D(O 9,C 8,C 7,H 14) -0.00 -0.001017 1.10 1.10 63. D(O 9,C 8,C 7,C 4) -180.00 -0.001188 1.27 -178.73 64. D(C 1,C 8,C 7,H 14) 180.00 0.000432 -0.45 179.55 65. D(C 1,C 8,C 7,C 4) -0.00 0.000261 -0.28 -0.28 66. D(O 9,C 8,C 1,C 2) 180.00 0.001250 -1.35 178.65 67. D(O 9,C 8,C 1,O 0) -0.00 -0.000856 0.87 0.87 68. D(C 7,C 8,C 1,C 2) 0.00 -0.000227 0.23 0.23 69. D(C 7,C 8,C 1,O 0) 180.00 -0.002333 2.45 182.45 70. D(H 15,O 9,C 8,C 1) 110.13 -0.003835 4.37 114.50 71. D(H 15,O 9,C 8,C 7) -69.87 -0.002400 2.83 -67.04 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.282 %) Internal coordinates : 0.000 s ( 0.406 %) B/P matrices and projection : 0.001 s ( 6.248 %) Hessian update/contruction : 0.000 s ( 2.886 %) Making the step : 0.009 s (82.448 %) Converting the step to Cartesian: 0.000 s ( 0.927 %) Storing new data : 0.000 s ( 0.521 %) Checking convergence : 0.000 s ( 0.582 %) Final printing : 0.001 s ( 5.701 %) Total time : 0.011 s Time for energy+gradient : 23.919 s Time for complete geometry iter : 24.116 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.899603 -0.426902 -0.228272 C -1.537332 -0.339103 -0.121420 C -0.756502 -1.482788 0.080304 C 0.633733 -1.411164 0.140402 C 1.266947 -0.156407 -0.002246 C 2.742510 -0.055787 0.060280 O 3.329530 1.027523 -0.059768 C 0.502051 1.000641 -0.206128 C -0.895269 0.908741 -0.262464 O -1.650293 2.040447 -0.489581 H -3.416598 0.031245 0.457035 H -1.266526 -2.453255 0.185964 H 1.228540 -2.322493 0.299023 H 3.310138 -1.003930 0.223722 H 1.016633 1.963713 -0.321520 H -1.607959 2.679520 0.244669 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.479455 -0.806727 -0.431372 1 C 6.0000 0 12.011 -2.905137 -0.640811 -0.229451 2 C 6.0000 0 12.011 -1.429582 -2.802064 0.151752 3 C 6.0000 0 12.011 1.197581 -2.666713 0.265322 4 C 6.0000 0 12.011 2.394182 -0.295567 -0.004244 5 C 6.0000 0 12.011 5.182592 -0.105421 0.113912 6 O 8.0000 0 15.999 6.291900 1.941737 -0.112945 7 C 6.0000 0 12.011 0.948739 1.890938 -0.389525 8 C 6.0000 0 12.011 -1.691812 1.717271 -0.495985 9 O 8.0000 0 15.999 -3.118603 3.855885 -0.925174 10 H 1.0000 0 1.008 -6.456435 0.059044 0.863672 11 H 1.0000 0 1.008 -2.393386 -4.635980 0.351421 12 H 1.0000 0 1.008 2.321603 -4.388876 0.565072 13 H 1.0000 0 1.008 6.255255 -1.897153 0.422773 14 H 1.0000 0 1.008 1.921158 3.710880 -0.607584 15 H 1.0000 0 1.008 -3.038602 5.063559 0.462358 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.369272537151 0.00000000 0.00000000 C 2 1 0 1.399430130608 120.92765446 0.00000000 C 3 2 1 1.393375096231 121.39350429 177.56521711 C 4 3 2 1.412700461544 119.24340021 0.15495302 C 5 4 3 1.480310612981 120.19205943 179.90429515 O 6 5 4 1.237967932429 121.87346269 180.05476278 C 5 4 3 1.401925406746 120.21082387 359.79564896 C 8 5 4 1.401471152609 119.71678178 0.26409864 O 9 8 5 1.379276245513 119.90740529 181.29633743 H 1 2 3 0.973051662410 116.32402390 117.23060511 H 3 2 1 1.101405149866 118.39504706 357.93074588 H 4 3 2 1.099762491656 120.21566494 180.04385560 H 6 5 4 1.117090792285 117.06422523 359.92333360 H 8 5 4 1.098006081472 118.91352907 180.43835271 H 10 9 8 0.974336108825 112.97332479 292.95271306 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.587550097914 0.00000000 0.00000000 C 2 1 0 2.644539690406 120.92765446 0.00000000 C 3 2 1 2.633097333703 121.39350429 177.56521711 C 4 3 2 2.669616981582 119.24340021 0.15495302 C 5 4 3 2.797381651671 120.19205943 179.90429515 O 6 5 4 2.339420354868 121.87346269 180.05476278 C 5 4 3 2.649255078936 120.21082387 359.79564896 C 8 5 4 2.648396663022 119.71678178 0.26409864 O 9 8 5 2.606454367043 119.90740529 181.29633743 H 1 2 3 1.838801156111 116.32402390 117.23060511 H 3 2 1 2.081354095737 118.39504706 357.93074588 H 4 3 2 2.078249921588 120.21566494 180.04385560 H 6 5 4 2.110995664144 117.06422523 359.92333360 H 8 5 4 2.074930787362 118.91352907 180.43835271 H 10 9 8 1.841228408069 112.97332479 292.95271306 ------------------------------------------------------------------------------ ___ / \ - 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2788 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7449 la=0 lb=0: 811 shell pairs la=1 lb=0: 1001 shell pairs la=1 lb=1: 324 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 235 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.18 MB left = 4088.82 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.211747722279 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.178e-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 ... 0.005 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 ... 79648 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4978 Grids setup in 0.7 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: 33.2 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 11.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0690935542496618 0.00e+00 9.52e-04 2.45e-02 2.25e-02 0.700 1.0 2 -495.0710066104173848 -1.91e-03 7.94e-04 2.03e-02 1.68e-02 0.700 0.9 ***Turning on AO-DIIS*** 3 -495.0723541566862878 -1.35e-03 5.65e-04 1.34e-02 1.19e-02 0.700 0.8 4 -495.0732772878684500 -9.23e-04 1.38e-03 3.33e-02 8.26e-03 0.000 0.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0754655850964809 -2.19e-03 8.14e-05 1.84e-03 1.11e-03 0.9 *** Restarting incremental Fock matrix formation *** 6 -495.0754706893488901 -5.10e-06 9.34e-05 2.82e-03 5.07e-04 1.1 7 -495.0754521986409600 1.85e-05 7.30e-05 2.66e-03 1.54e-03 0.9 8 -495.0754742383123812 -2.20e-05 5.16e-05 1.73e-03 1.68e-04 1.0 9 -495.0754705646493221 3.67e-06 3.62e-05 1.10e-03 3.52e-04 1.0 10 -495.0754749597094815 -4.40e-06 9.99e-06 1.94e-04 3.82e-05 0.9 11 -495.0754748059474650 1.54e-07 6.91e-06 1.61e-04 7.71e-05 0.8 12 -495.0754749982430667 -1.92e-07 2.63e-06 4.50e-05 8.13e-06 0.8 13 -495.0754749863920097 1.19e-08 1.69e-06 3.06e-05 1.58e-05 0.8 14 -495.0754749987605692 -1.24e-08 4.53e-07 1.00e-05 1.82e-06 0.8 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.07547499669283 Eh -13471.68856 eV Components: Nuclear Repulsion : 486.21174772227880 Eh 13230.49428 eV Electronic Energy : -981.28722271897163 Eh -26702.18284 eV One Electron Energy: -1638.94156988371265 Eh -44597.86743 eV Two Electron Energy: 657.65434716474101 Eh 17895.68459 eV Virial components: Potential Energy : -985.73598665120096 Eh -26823.23986 eV Kinetic Energy : 490.66051165450813 Eh 13351.55130 eV Virial Ratio : 2.00899800011885 DFT components: N(Alpha) : 35.999996865196 electrons N(Beta) : 35.999996865196 electrons N(Total) : 71.999993730392 electrons E(X) : -62.862752682743 Eh E(C) : -2.430823692479 Eh E(XC) : -65.293576375222 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.2369e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0041e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.5269e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1081e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8228e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3793e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 13 sec Finished LeanSCF after 13.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 17.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016828656 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.092303652854 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) XC gradient ... done ( 5.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000396499 -0.000095041 -0.000004662 2 C : -0.000272276 -0.000066558 -0.000013460 3 C : -0.000136864 -0.000344341 0.000035152 4 C : 0.000094561 -0.000343122 0.000051749 5 C : 0.000266577 -0.000045118 0.000016749 6 C : 0.000392000 -0.000002748 0.000021408 7 O : 0.000321608 0.000123661 -0.000000013 8 C : 0.000082937 0.000234115 -0.000037349 9 C : -0.000209095 0.000207711 -0.000047640 10 O : -0.000165627 0.000372082 -0.000057132 11 H : -0.000089573 -0.000008861 0.000010006 12 H : -0.000047417 -0.000113591 0.000011362 13 H : 0.000035541 -0.000123834 0.000019055 14 H : 0.000111771 -0.000003583 0.000006427 15 H : 0.000054928 0.000116719 -0.000017905 16 H : -0.000042574 0.000092509 0.000006251 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 ... 0.0011228779 RMS gradient ... 0.0001620735 MAX gradient ... 0.0003964992 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.001337279 0.016694039 0.005443667 2 C : 0.014386103 -0.007023642 -0.004048377 3 C : 0.002790691 0.013646374 0.001094490 4 C : -0.000500602 -0.005905114 0.001696583 5 C : -0.007867979 0.012446799 -0.002451415 6 C : -0.002866553 -0.033591366 0.004424894 7 O : 0.004246315 0.020319279 -0.002640599 8 C : 0.006422169 0.003199460 -0.001184925 9 C : -0.009397161 -0.023946780 -0.003973479 10 O : 0.011539917 0.006395843 0.002781487 11 H : -0.008547177 -0.008680644 -0.000096909 12 H : 0.001500064 -0.001353742 -0.000112696 13 H : -0.001156735 0.000194295 -0.000174839 14 H : -0.001653982 0.006471352 -0.000905677 15 H : -0.000128864 -0.001415441 0.000504224 16 H : -0.007428926 0.002549288 -0.000356431 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001065676 0.0000638316 -0.0001512576 Norm of the Cartesian gradient ... 0.0617136731 RMS gradient ... 0.0089076014 MAX gradient ... 0.0335913663 ------- TIMINGS ------- Total SCF gradient time .... 6.515 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.204 sec ( 3.1%) RI-J Coulomb gradient .... 1.149 sec ( 17.6%) XC gradient .... 5.132 sec ( 78.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.092303653 Eh Current gradient norm .... 0.061713673 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 .... 0.915010626 Lowest eigenvalues of augmented Hessian: -0.009984550 0.014058494 0.014059615 0.021967585 0.023002992 Length of the computed step .... 0.440901698 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013058 iter: 5 x= -0.017792 g= 13.305484 f(x)= 0.115648 iter: 10 x= -0.025820 g= 3.434847 f(x)= 0.000000 The output lambda is .... -0.025820 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0356034497 Transforming coordinates: Iter 0: RMS(Cart)= 0.0420747102 RMS(Int)= 0.0347929129 Iter 5: RMS(Cart)= 0.0000018717 RMS(Int)= 0.0000015303 done Storing new coordinates .... done The predicted energy change is .... -0.005114158 Previously predicted energy change .... -0.014812455 Actually observed energy change .... -0.018388137 Ratio of predicted to observed change .... 1.241396976 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0183881370 0.0000050000 NO RMS gradient 0.0049005255 0.0001000000 NO MAX gradient 0.0200522899 0.0003000000 NO RMS step 0.0356034497 0.0020000000 NO MAX step 0.1651879937 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0210 Max(Angles) 4.36 Max(Dihed) 9.46 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3693 0.008903 -0.0147 1.3546 2. B(C 2,C 1) 1.3994 -0.006089 0.0089 1.4083 3. B(C 3,C 2) 1.3934 -0.004593 0.0067 1.4000 4. B(C 4,C 3) 1.4127 -0.000172 0.0014 1.4141 5. B(C 5,C 4) 1.4803 -0.000698 0.0014 1.4818 6. B(O 6,C 5) 1.2380 0.020052 -0.0210 1.2170 7. B(C 7,C 4) 1.4019 -0.006817 0.0097 1.4116 8. B(C 8,C 7) 1.4015 0.001247 -0.0010 1.4004 9. B(C 8,C 1) 1.4104 -0.009369 0.0133 1.4237 10. B(O 9,C 8) 1.3793 0.004691 -0.0074 1.3719 11. B(H 10,O 0) 0.9731 0.000384 -0.0057 0.9673 12. B(H 11,C 2) 1.1014 0.000487 -0.0005 1.1009 13. B(H 12,C 3) 1.0998 -0.000812 0.0025 1.1022 14. B(H 13,C 5) 1.1171 -0.006467 0.0155 1.1325 15. B(H 14,C 7) 1.0980 -0.001355 0.0039 1.1019 16. B(H 15,O 9) 0.9743 0.001076 -0.0065 0.9679 17. A(C 1,O 0,H 10) 116.32 0.018254 -4.36 111.96 18. A(O 0,C 1,C 2) 120.93 0.004734 -1.02 119.91 19. A(C 2,C 1,C 8) 118.91 -0.002616 0.60 119.51 20. A(O 0,C 1,C 8) 120.12 -0.002090 0.40 120.53 21. A(C 1,C 2,C 3) 121.39 0.003982 -0.80 120.60 22. A(C 3,C 2,H 11) 120.21 -0.003998 0.86 121.07 23. A(C 1,C 2,H 11) 118.40 0.000017 -0.06 118.34 24. A(C 2,C 3,C 4) 119.24 -0.003111 0.62 119.86 25. A(C 4,C 3,H 12) 120.54 0.002447 -0.51 120.03 26. A(C 2,C 3,H 12) 120.22 0.000664 -0.11 120.10 27. A(C 5,C 4,C 7) 119.60 -0.000137 0.07 119.67 28. A(C 3,C 4,C 7) 120.21 0.001316 -0.33 119.88 29. A(C 3,C 4,C 5) 120.19 -0.001179 0.25 120.45 30. A(O 6,C 5,H 13) 121.06 0.003330 -0.67 120.40 31. A(C 4,C 5,O 6) 121.87 -0.010683 2.24 124.11 32. A(C 4,C 5,H 13) 117.06 0.007352 -1.57 115.49 33. A(C 8,C 7,H 14) 121.37 0.002095 -0.43 120.94 34. A(C 4,C 7,H 14) 118.91 0.000875 -0.13 118.78 35. A(C 4,C 7,C 8) 119.72 -0.002969 0.56 120.28 36. A(C 7,C 8,O 9) 119.91 -0.008639 1.68 121.59 37. A(C 1,C 8,O 9) 119.55 0.005249 -1.03 118.52 38. A(C 1,C 8,C 7) 120.52 0.003399 -0.66 119.86 39. A(C 8,O 9,H 15) 112.97 0.011595 -2.77 110.20 40. D(C 2,C 1,O 0,H 10) 117.23 -0.006200 9.46 126.70 41. D(C 8,C 1,O 0,H 10) -65.07 -0.005426 8.47 -56.60 42. D(H 11,C 2,C 1,C 8) -179.80 0.000020 -0.02 -179.82 43. D(C 3,C 2,C 1,O 0) 177.57 0.000885 -1.15 176.42 44. D(H 11,C 2,C 1,O 0) -2.07 0.000794 -1.00 -3.07 45. D(C 3,C 2,C 1,C 8) -0.16 0.000111 -0.17 -0.33 46. D(C 4,C 3,C 2,C 1) 0.15 -0.000071 0.07 0.23 47. D(H 12,C 3,C 2,H 11) -0.33 0.000105 -0.14 -0.47 48. D(C 4,C 3,C 2,H 11) 179.78 0.000038 -0.07 179.71 49. D(H 12,C 3,C 2,C 1) -179.96 -0.000004 0.01 -179.95 50. D(C 7,C 4,C 3,C 2) -0.20 0.000088 -0.09 -0.29 51. D(C 5,C 4,C 3,H 12) 0.02 -0.000068 0.09 0.10 52. D(C 7,C 4,C 3,H 12) 179.91 0.000023 -0.02 179.88 53. D(C 5,C 4,C 3,C 2) 179.90 -0.000002 0.02 179.93 54. D(H 13,C 5,C 4,C 7) -179.97 -0.000140 0.25 -179.72 55. D(H 13,C 5,C 4,C 3) -0.08 -0.000049 0.14 0.06 56. D(O 6,C 5,C 4,C 7) 0.16 -0.000080 0.10 0.26 57. D(O 6,C 5,C 4,C 3) -179.95 0.000012 -0.01 -179.96 58. D(H 14,C 7,C 4,C 5) 0.33 -0.000171 0.16 0.49 59. D(H 14,C 7,C 4,C 3) -179.56 -0.000260 0.27 -179.29 60. D(C 8,C 7,C 4,C 5) -179.84 -0.000069 0.08 -179.76 61. D(C 8,C 7,C 4,C 3) 0.26 -0.000158 0.19 0.46 62. D(O 9,C 8,C 7,H 14) 1.12 -0.000194 0.01 1.13 63. D(O 9,C 8,C 7,C 4) -178.70 -0.000296 0.09 -178.61 64. D(C 1,C 8,C 7,H 14) 179.55 0.000297 -0.37 179.18 65. D(C 1,C 8,C 7,C 4) -0.27 0.000195 -0.29 -0.56 66. D(O 9,C 8,C 1,C 2) 178.66 0.000097 -0.10 178.56 67. D(O 9,C 8,C 1,O 0) 0.91 -0.000830 0.88 1.79 68. D(C 7,C 8,C 1,C 2) 0.22 -0.000175 0.28 0.50 69. D(C 7,C 8,C 1,O 0) -177.53 -0.001102 1.25 -176.27 70. D(H 15,O 9,C 8,C 1) 114.51 -0.004117 6.05 120.55 71. D(H 15,O 9,C 8,C 7) -67.05 -0.003657 5.67 -61.38 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.942 %) Internal coordinates : 0.000 s ( 1.461 %) B/P matrices and projection : 0.001 s (23.247 %) Hessian update/contruction : 0.000 s (10.357 %) Making the step : 0.001 s (35.325 %) Converting the step to Cartesian: 0.000 s ( 3.214 %) Storing new data : 0.000 s ( 1.721 %) Checking convergence : 0.000 s ( 2.695 %) Final printing : 0.001 s (21.006 %) Total time : 0.003 s Time for energy+gradient : 20.863 s Time for complete geometry iter : 20.893 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.891829 -0.464187 -0.226163 C -1.547347 -0.350185 -0.106406 C -0.759942 -1.501151 0.090142 C 0.636124 -1.409306 0.141658 C 1.264703 -0.150506 0.000295 C 2.741207 -0.038232 0.054330 O 3.350658 1.009097 -0.058491 C 0.482706 1.007738 -0.198391 C -0.913959 0.917099 -0.246565 O -1.698474 2.020809 -0.466786 H -3.360377 0.110477 0.395065 H -1.269561 -2.471487 0.193220 H 1.244469 -2.315562 0.294990 H 3.298599 -1.011513 0.211514 H 0.991936 1.977558 -0.318307 H -1.568914 2.669351 0.239897 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.464766 -0.877186 -0.427387 1 C 6.0000 0 12.011 -2.924061 -0.661755 -0.201078 2 C 6.0000 0 12.011 -1.436083 -2.836765 0.170343 3 C 6.0000 0 12.011 1.202100 -2.663202 0.267695 4 C 6.0000 0 12.011 2.389943 -0.284415 0.000558 5 C 6.0000 0 12.011 5.180130 -0.072248 0.102669 6 O 8.0000 0 15.999 6.331827 1.906917 -0.110533 7 C 6.0000 0 12.011 0.912181 1.904349 -0.374905 8 C 6.0000 0 12.011 -1.727132 1.733065 -0.465941 9 O 8.0000 0 15.999 -3.209650 3.818776 -0.882098 10 H 1.0000 0 1.008 -6.350191 0.208771 0.746565 11 H 1.0000 0 1.008 -2.399122 -4.670433 0.365133 12 H 1.0000 0 1.008 2.351705 -4.375778 0.557450 13 H 1.0000 0 1.008 6.233448 -1.911483 0.399704 14 H 1.0000 0 1.008 1.874487 3.737044 -0.601513 15 H 1.0000 0 1.008 -2.964817 5.044343 0.453340 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.354611490761 0.00000000 0.00000000 C 2 1 0 1.408317820601 119.90002848 0.00000000 C 3 2 1 1.400032510655 120.60034357 176.43976706 C 4 3 2 1.414097581757 119.86574946 0.23009791 C 5 4 3 1.481751634718 120.44684746 179.92912211 O 6 5 4 1.216987492906 124.11394850 180.04144066 C 5 4 3 1.411568593683 119.88369961 359.70709294 C 8 5 4 1.400431270978 120.28067994 0.45992159 O 9 8 5 1.371910169818 121.58447284 181.41465794 H 1 2 3 0.967315804576 111.96150387 126.68228224 H 3 2 1 1.100857150496 118.33362316 356.94124598 H 4 3 2 1.102222556045 120.10204543 180.05297406 H 6 5 4 1.132549961849 115.49036626 0.05929473 H 8 5 4 1.101928332158 118.78128428 180.71988818 H 10 9 8 0.967881020000 110.20148166 298.61228689 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.559844735402 0.00000000 0.00000000 C 2 1 0 2.661334990458 119.90002848 0.00000000 C 3 2 1 2.645678023723 120.60034357 176.43976706 C 4 3 2 2.672257156162 119.86574946 0.23009791 C 5 4 3 2.800104788107 120.44684746 179.92912211 O 6 5 4 2.299773069999 124.11394850 180.04144066 C 5 4 3 2.667478061305 119.88369961 359.70709294 C 8 5 4 2.646431571527 120.28067994 0.45992159 O 9 8 5 2.592534501297 121.58447284 181.41465794 H 1 2 3 1.827961955662 111.96150387 126.68228224 H 3 2 1 2.080318527006 118.33362316 356.94124598 H 4 3 2 2.082898769555 120.10204543 180.05297406 H 6 5 4 2.140209260877 115.49036626 0.05929473 H 8 5 4 2.082342766988 118.78128428 180.71988818 H 10 9 8 1.829030058021 110.20148166 298.61228689 ------------------------------------------------------------------------------ ___ / \ - 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2788 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7448 la=0 lb=0: 812 shell pairs la=1 lb=0: 1001 shell pairs la=1 lb=1: 323 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 235 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.18 MB left = 4088.82 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.006474093405 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.285e-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 ... 0.004 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 ... 79663 Total number of batches ... 1254 Average number of points per batch ... 63 Average number of grid points per atom ... 4979 Grids setup in 0.7 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: 33.2 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 11.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0753148429881776 0.00e+00 5.65e-04 1.75e-02 3.34e-02 0.700 1.1 2 -495.0770971903165218 -1.78e-03 5.00e-04 1.54e-02 2.44e-02 0.700 0.9 ***Turning on AO-DIIS*** 3 -495.0784161371047958 -1.32e-03 3.73e-04 1.11e-02 1.73e-02 0.700 0.9 4 -495.0793305512654570 -9.14e-04 9.09e-04 2.63e-02 1.23e-02 0.000 0.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0814672605133637 -2.14e-03 5.32e-05 1.52e-03 1.31e-03 0.9 *** Restarting incremental Fock matrix formation *** 6 -495.0814676548235411 -3.94e-07 1.25e-04 5.15e-03 6.43e-04 1.0 7 -495.0814345244608603 3.31e-05 9.87e-05 4.38e-03 2.07e-03 0.8 8 -495.0814723293914312 -3.78e-05 2.42e-05 6.42e-04 8.00e-05 0.8 9 -495.0814714964221821 8.33e-07 1.62e-05 3.45e-04 2.22e-04 0.8 10 -495.0814725515177770 -1.06e-06 8.37e-06 1.99e-04 3.26e-05 0.8 11 -495.0814724440330110 1.07e-07 5.58e-06 1.52e-04 7.63e-05 0.8 12 -495.0814725823075833 -1.38e-07 2.05e-06 5.44e-05 9.83e-06 0.8 13 -495.0814725735721140 8.74e-09 1.45e-06 3.74e-05 1.96e-05 0.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.08147258319968 Eh -13471.85176 eV Components: Nuclear Repulsion : 486.00647409340468 Eh 13224.90850 eV Electronic Energy : -981.08794667660436 Eh -26696.76027 eV One Electron Energy: -1638.37603447026549 Eh -44582.47843 eV Two Electron Energy: 657.28808779366113 Eh 17885.71816 eV Virial components: Potential Energy : -985.77313138994737 Eh -26824.25062 eV Kinetic Energy : 490.69165880674774 Eh 13352.39886 eV Virial Ratio : 2.00894617566381 DFT components: N(Alpha) : 36.000005853328 electrons N(Beta) : 36.000005853328 electrons N(Total) : 72.000011706655 electrons E(X) : -62.866084727431 Eh E(C) : -2.431307944489 Eh E(XC) : -65.297392671920 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.7355e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7425e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4476e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3140e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9565e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5272e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 11 sec Finished LeanSCF after 11.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 17.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016809410 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.098281992989 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) XC gradient ... done ( 4.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000395140 -0.000096126 -0.000004627 2 C : -0.000272784 -0.000067949 -0.000011872 3 C : -0.000136716 -0.000348728 0.000036534 4 C : 0.000099037 -0.000343340 0.000051324 5 C : 0.000271058 -0.000042894 0.000015854 6 C : 0.000390174 -0.000001010 0.000019253 7 O : 0.000323915 0.000119738 -0.000000416 8 C : 0.000079625 0.000240122 -0.000036839 9 C : -0.000211610 0.000211426 -0.000044863 10 O : -0.000171106 0.000365485 -0.000053895 11 H : -0.000086043 -0.000008305 0.000005453 12 H : -0.000047399 -0.000112941 0.000011426 13 H : 0.000036280 -0.000123250 0.000018522 14 H : 0.000110979 -0.000002403 0.000005604 15 H : 0.000052357 0.000117627 -0.000018236 16 H : -0.000042628 0.000092549 0.000006778 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 ... 0.0011250528 RMS gradient ... 0.0001623874 MAX gradient ... 0.0003951402 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.003545665 0.016156143 0.001666164 2 C : -0.003898509 -0.002965660 0.000691907 3 C : -0.001371977 0.002074069 0.002687121 4 C : 0.001208147 -0.004153086 0.001046420 5 C : -0.000219251 0.005282961 -0.001162910 6 C : 0.003011961 0.002357429 -0.000013468 7 O : -0.004585918 -0.006608735 0.000574600 8 C : 0.002307024 0.003077405 -0.002255139 9 C : -0.008665010 -0.004442289 -0.003145358 10 O : 0.011878534 0.006314670 0.002584504 11 H : -0.000029233 -0.012188213 -0.000131662 12 H : 0.000781628 -0.001111852 -0.000068897 13 H : -0.000308405 -0.000783774 -0.000007244 14 H : 0.002273139 0.001455126 -0.000083546 15 H : 0.000318137 0.000567646 0.000245735 16 H : -0.006245932 -0.005031841 -0.002628225 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000975377 -0.0000101731 -0.0001216646 Norm of the Cartesian gradient ... 0.0313912849 RMS gradient ... 0.0045309417 MAX gradient ... 0.0161561435 ------- TIMINGS ------- Total SCF gradient time .... 5.692 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.197 sec ( 3.5%) RI-J Coulomb gradient .... 1.088 sec ( 19.1%) XC gradient .... 4.376 sec ( 76.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.098281993 Eh Current gradient norm .... 0.031391285 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 .... 0.836778842 Lowest eigenvalues of augmented Hessian: -0.009353968 0.014058712 0.014063557 0.019619833 0.022091809 Length of the computed step .... 0.654343768 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009986 iter: 5 x= 0.003520 g= 2777.010878 f(x)= 6.778566 iter: 10 x= -0.018171 g= 18.992962 f(x)= 0.050729 The output lambda is .... -0.018657 (14 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0534051746 Transforming coordinates: Iter 0: RMS(Cart)= 0.0642049254 RMS(Int)= 0.7469510077 Iter 5: RMS(Cart)= 0.0000322896 RMS(Int)= 0.0000248465 Iter 10: RMS(Cart)= 0.0000000369 RMS(Int)= 0.0000000311 done Storing new coordinates .... done The predicted energy change is .... -0.005196841 Previously predicted energy change .... -0.005114158 Actually observed energy change .... -0.005978340 Ratio of predicted to observed change .... 1.168978282 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0059783401 0.0000050000 NO RMS gradient 0.0026815313 0.0001000000 NO MAX gradient 0.0080356508 0.0003000000 NO RMS step 0.0534051746 0.0020000000 NO MAX step 0.2665051365 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0109 Max(Angles) 3.96 Max(Dihed) 15.27 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3546 -0.003960 -0.0046 1.3500 2. B(C 2,C 1) 1.4083 0.001152 0.0048 1.4131 3. B(C 3,C 2) 1.4000 0.001219 0.0033 1.4033 4. B(C 4,C 3) 1.4141 0.003415 -0.0019 1.4122 5. B(C 5,C 4) 1.4818 0.000503 0.0003 1.4820 6. B(O 6,C 5) 1.2170 -0.008036 -0.0068 1.2101 7. B(C 7,C 4) 1.4116 0.000921 0.0057 1.4172 8. B(C 8,C 7) 1.4004 0.002797 -0.0032 1.3973 9. B(C 8,C 1) 1.4237 -0.000154 0.0087 1.4324 10. B(O 9,C 8) 1.3719 -0.002181 -0.0019 1.3700 11. B(H 10,O 0) 0.9673 -0.007312 0.0036 0.9709 12. B(H 11,C 2) 1.1009 0.000612 -0.0009 1.1000 13. B(H 12,C 3) 1.1022 0.000473 0.0013 1.1035 14. B(H 13,C 5) 1.1325 -0.000145 0.0109 1.1434 15. B(H 14,C 7) 1.1019 0.000620 0.0022 1.1041 16. B(H 15,O 9) 0.9679 -0.006130 0.0018 0.9697 17. A(C 1,O 0,H 10) 111.96 0.007492 -3.96 108.01 18. A(O 0,C 1,C 2) 119.90 0.000180 -0.65 119.25 19. A(C 2,C 1,C 8) 119.50 -0.000538 0.46 119.97 20. A(O 0,C 1,C 8) 120.52 0.000363 0.16 120.67 21. A(C 1,C 2,C 3) 120.60 0.001141 -0.65 119.95 22. A(C 3,C 2,H 11) 121.06 -0.001809 0.82 121.88 23. A(C 1,C 2,H 11) 118.33 0.000667 -0.16 118.17 24. A(C 2,C 3,C 4) 119.87 -0.001133 0.54 120.40 25. A(C 4,C 3,H 12) 120.03 0.001283 -0.51 119.52 26. A(C 2,C 3,H 12) 120.10 -0.000150 -0.03 120.08 27. A(C 5,C 4,C 7) 119.67 0.000183 0.03 119.70 28. A(C 3,C 4,C 7) 119.88 0.000390 -0.27 119.62 29. A(C 3,C 4,C 5) 120.45 -0.000573 0.23 120.68 30. A(O 6,C 5,H 13) 120.40 -0.001422 -0.11 120.29 31. A(C 4,C 5,O 6) 124.11 -0.002931 1.78 125.90 32. A(C 4,C 5,H 13) 115.49 0.004353 -1.68 113.81 33. A(C 8,C 7,H 14) 120.94 0.000463 -0.32 120.62 34. A(C 4,C 7,H 14) 118.78 0.000361 -0.13 118.66 35. A(C 4,C 7,C 8) 120.28 -0.000824 0.45 120.73 36. A(C 7,C 8,O 9) 121.58 -0.004983 1.76 123.34 37. A(C 1,C 8,O 9) 118.52 0.004013 -1.24 117.29 38. A(C 1,C 8,C 7) 119.86 0.000966 -0.53 119.34 39. A(C 8,O 9,H 15) 110.20 0.004021 -2.37 107.84 40. D(C 2,C 1,O 0,H 10) 126.68 -0.007541 15.27 141.95 41. D(C 8,C 1,O 0,H 10) -56.58 -0.007464 14.85 -41.73 42. D(H 11,C 2,C 1,C 8) -179.83 0.000165 -0.26 -180.09 43. D(C 3,C 2,C 1,O 0) 176.44 0.000274 -0.75 175.69 44. D(H 11,C 2,C 1,O 0) -3.06 0.000271 -0.68 -3.74 45. D(C 3,C 2,C 1,C 8) -0.33 0.000168 -0.33 -0.66 46. D(C 4,C 3,C 2,C 1) 0.23 -0.000054 0.12 0.35 47. D(H 12,C 3,C 2,H 11) -0.46 0.000024 -0.08 -0.54 48. D(C 4,C 3,C 2,H 11) 179.71 -0.000038 0.05 179.76 49. D(H 12,C 3,C 2,C 1) -179.95 0.000008 -0.00 -179.95 50. D(C 7,C 4,C 3,C 2) -0.29 0.000006 -0.03 -0.32 51. D(C 5,C 4,C 3,H 12) 0.11 -0.000085 0.15 0.26 52. D(C 7,C 4,C 3,H 12) 179.88 -0.000054 0.10 179.99 53. D(C 5,C 4,C 3,C 2) 179.93 -0.000026 0.02 179.95 54. D(H 13,C 5,C 4,C 7) -179.72 -0.000023 0.01 -179.71 55. D(H 13,C 5,C 4,C 3) 0.06 0.000009 -0.04 0.02 56. D(O 6,C 5,C 4,C 7) 0.26 -0.000114 0.27 0.53 57. D(O 6,C 5,C 4,C 3) -179.96 -0.000082 0.22 -179.74 58. D(H 14,C 7,C 4,C 5) 0.50 -0.000040 0.08 0.58 59. D(H 14,C 7,C 4,C 3) -179.28 -0.000069 0.13 -179.15 60. D(C 8,C 7,C 4,C 5) -179.76 -0.000051 0.10 -179.66 61. D(C 8,C 7,C 4,C 3) 0.46 -0.000080 0.15 0.61 62. D(O 9,C 8,C 7,H 14) 1.15 0.000263 -0.45 0.70 63. D(O 9,C 8,C 7,C 4) -178.59 0.000274 -0.47 -179.05 64. D(C 1,C 8,C 7,H 14) 179.18 0.000180 -0.35 178.83 65. D(C 1,C 8,C 7,C 4) -0.56 0.000192 -0.36 -0.92 66. D(O 9,C 8,C 1,C 2) 178.58 -0.000492 0.61 179.18 67. D(O 9,C 8,C 1,O 0) 1.83 -0.000592 1.07 2.90 68. D(C 7,C 8,C 1,C 2) 0.49 -0.000237 0.45 0.94 69. D(C 7,C 8,C 1,O 0) -176.26 -0.000337 0.91 -175.35 70. D(H 15,O 9,C 8,C 1) 120.56 -0.004543 9.09 129.65 71. D(H 15,O 9,C 8,C 7) -61.39 -0.004680 9.20 -52.19 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.967 %) Internal coordinates : 0.000 s ( 1.450 %) B/P matrices and projection : 0.001 s (23.429 %) Hessian update/contruction : 0.000 s ( 9.926 %) Making the step : 0.001 s (34.966 %) Converting the step to Cartesian: 0.000 s ( 4.222 %) Storing new data : 0.000 s ( 1.837 %) Checking convergence : 0.000 s ( 2.675 %) Final printing : 0.001 s (20.529 %) Total time : 0.003 s Time for energy+gradient : 18.596 s Time for complete geometry iter : 18.625 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.890612 -0.508258 -0.201504 C -1.552888 -0.372575 -0.080413 C -0.756002 -1.524531 0.106000 C 0.642196 -1.410613 0.142822 C 1.260380 -0.148764 0.001938 C 2.736381 -0.021231 0.040852 O 3.362603 1.008850 -0.065155 C 0.460421 1.006197 -0.184323 C -0.933236 0.911555 -0.217370 O -1.756805 1.988785 -0.412811 H -3.310777 0.234229 0.262079 H -1.262735 -2.495349 0.209293 H 1.266592 -2.308866 0.287486 H 3.281838 -1.014992 0.190243 H 0.960816 1.982740 -0.307048 H -1.508172 2.672823 0.227912 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.462466 -0.960468 -0.380787 1 C 6.0000 0 12.011 -2.934532 -0.704065 -0.151958 2 C 6.0000 0 12.011 -1.428637 -2.880945 0.200311 3 C 6.0000 0 12.011 1.213575 -2.665673 0.269894 4 C 6.0000 0 12.011 2.381773 -0.281124 0.003661 5 C 6.0000 0 12.011 5.171010 -0.040121 0.077200 6 O 8.0000 0 15.999 6.354399 1.906451 -0.123126 7 C 6.0000 0 12.011 0.870070 1.901437 -0.348321 8 C 6.0000 0 12.011 -1.763560 1.722589 -0.410771 9 O 8.0000 0 15.999 -3.319880 3.758260 -0.780100 10 H 1.0000 0 1.008 -6.256462 0.442628 0.495258 11 H 1.0000 0 1.008 -2.386223 -4.715526 0.395507 12 H 1.0000 0 1.008 2.393512 -4.363124 0.543271 13 H 1.0000 0 1.008 6.201775 -1.918057 0.359507 14 H 1.0000 0 1.008 1.815678 3.746836 -0.580236 15 H 1.0000 0 1.008 -2.850033 5.050904 0.430691 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.350029737268 0.00000000 0.00000000 C 2 1 0 1.413073922157 119.25508044 0.00000000 C 3 2 1 1.403314154508 119.94487069 175.68532419 C 4 3 2 1.412183490663 120.40255184 0.35066666 C 5 4 3 1.482011401008 120.68038207 179.95598999 O 6 5 4 1.210148654039 125.89672681 180.25646767 C 5 4 3 1.417237710425 119.61750956 359.68171126 C 8 5 4 1.397257817207 120.72403977 0.61050252 O 9 8 5 1.369995702257 123.34729068 180.94930459 H 1 2 3 0.970944717129 108.00577174 141.94995202 H 3 2 1 1.099970964870 118.16995595 356.25433072 H 4 3 2 1.103474329084 120.07559248 180.04790160 H 6 5 4 1.143416778894 113.81261577 0.00000000 H 8 5 4 1.104125066371 118.65727352 180.85620299 H 10 9 8 0.969665682644 107.83531780 307.81267572 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.551186476087 0.00000000 0.00000000 C 2 1 0 2.670322719863 119.25508044 0.00000000 C 3 2 1 2.651879431875 119.94487069 175.68532419 C 4 3 2 2.668640048197 120.40255184 0.35066666 C 5 4 3 2.800595675254 120.68038207 179.95598999 O 6 5 4 2.286849537468 125.89672681 180.25646767 C 5 4 3 2.678191139370 119.61750956 359.68171126 C 8 5 4 2.640434613002 120.72403977 0.61050252 O 9 8 5 2.588916681915 123.34729068 180.94930459 H 1 2 3 1.834819606552 108.00577174 141.94995202 H 3 2 1 2.078643878870 118.16995595 356.25433072 H 4 3 2 2.085264277781 120.07559248 180.04790160 H 6 5 4 2.160744569039 113.81261577 0.00000000 H 8 5 4 2.086493993040 118.65727352 180.85620299 H 10 9 8 1.832402581658 107.83531780 307.81267572 ------------------------------------------------------------------------------ ___ / \ - 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2787 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7450 la=0 lb=0: 813 shell pairs la=1 lb=0: 999 shell pairs la=1 lb=1: 324 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.18 MB left = 4088.82 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.811311085485 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.345e-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 ... 0.005 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 ... 79658 Total number of batches ... 1254 Average number of points per batch ... 63 Average number of grid points per atom ... 4979 Grids setup in 0.7 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: 33.1 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 11.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0745887270725802 0.00e+00 6.67e-04 2.33e-02 4.63e-02 0.700 1.0 2 -495.0783195890825823 -3.73e-03 6.03e-04 2.08e-02 3.37e-02 0.700 0.8 ***Turning on AO-DIIS*** 3 -495.0810876982199602 -2.77e-03 4.55e-04 1.52e-02 2.44e-02 0.700 0.8 4 -495.0830087399662602 -1.92e-03 1.11e-03 3.62e-02 1.70e-02 0.000 0.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0874840903540530 -4.48e-03 5.63e-05 1.13e-03 9.51e-04 0.8 *** Restarting incremental Fock matrix formation *** 6 -495.0874857186141185 -1.63e-06 1.10e-04 4.42e-03 4.94e-04 1.0 7 -495.0874622463344963 2.35e-05 8.55e-05 3.80e-03 1.61e-03 0.8 8 -495.0874896264854783 -2.74e-05 2.47e-05 5.78e-04 8.12e-05 0.8 9 -495.0874887693198048 8.57e-07 1.62e-05 3.18e-04 1.55e-04 0.8 10 -495.0874898688340977 -1.10e-06 6.89e-06 1.66e-04 3.04e-05 0.8 11 -495.0874897957194776 7.31e-08 4.74e-06 1.17e-04 6.94e-05 0.8 12 -495.0874898860157032 -9.03e-08 2.09e-06 4.62e-05 6.82e-06 0.8 13 -495.0874898802443909 5.77e-09 1.37e-06 3.74e-05 1.45e-05 0.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.08748988714746 Eh -13472.01550 eV Components: Nuclear Repulsion : 485.81131108548544 Eh 13219.59785 eV Electronic Energy : -980.89880097263290 Eh -26691.61335 eV One Electron Energy: -1637.83269616606322 Eh -44567.69344 eV Two Electron Energy: 656.93389519343032 Eh 17876.08009 eV Virial components: Potential Energy : -985.75965243546375 Eh -26823.88384 eV Kinetic Energy : 490.67216254831624 Eh 13351.86834 eV Virial Ratio : 2.00899852829616 DFT components: N(Alpha) : 36.000015714050 electrons N(Beta) : 36.000015714050 electrons N(Total) : 72.000031428100 electrons E(X) : -62.856865844052 Eh E(C) : -2.431287660372 Eh E(XC) : -65.288153504423 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.7713e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7416e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3716e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.5076e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4484e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3744e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 11 sec Finished LeanSCF after 11.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 17.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016804165 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.104294052060 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) XC gradient ... done ( 4.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000393355 -0.000093913 -0.000005172 2 C : -0.000272624 -0.000070621 -0.000008983 3 C : -0.000134210 -0.000352556 0.000038015 4 C : 0.000103816 -0.000341986 0.000049413 5 C : 0.000273166 -0.000041107 0.000013355 6 C : 0.000389297 0.000001490 0.000015110 7 O : 0.000325128 0.000118862 -0.000002256 8 C : 0.000076147 0.000243374 -0.000035520 9 C : -0.000214996 0.000212000 -0.000039703 10 O : -0.000180215 0.000356840 -0.000047673 11 H : -0.000081222 -0.000007551 0.000000082 12 H : -0.000047278 -0.000112581 0.000011872 13 H : 0.000037594 -0.000122509 0.000017671 14 H : 0.000110646 -0.000001528 0.000004463 15 H : 0.000050484 0.000118592 -0.000018289 16 H : -0.000042377 0.000093195 0.000007616 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 ... 0.0011244173 RMS gradient ... 0.0001622957 MAX gradient ... 0.0003933548 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.003160339 0.009096735 -0.006369144 2 C : -0.009809665 0.001340279 0.004636951 3 C : -0.003010286 -0.005320200 0.003524149 4 C : 0.002134242 -0.000948330 0.000123666 5 C : 0.002807149 -0.001568515 0.000157437 6 C : 0.004532598 0.019797875 -0.002717749 7 O : -0.006269326 -0.016006669 0.001905440 8 C : -0.000128299 0.000864795 -0.002531620 9 C : -0.006111033 0.008737093 -0.001943016 10 O : 0.009164202 0.003647689 -0.002471178 11 H : 0.003203020 -0.010391627 0.004700607 12 H : 0.000081942 -0.000512009 -0.000087443 13 H : 0.000324002 -0.001026202 0.000079885 14 H : 0.003568345 -0.002675961 0.000657975 15 H : 0.000201374 0.001548993 -0.000020803 16 H : -0.003848603 -0.006583945 0.000354843 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000506294 -0.0000773712 0.0000571712 Norm of the Cartesian gradient ... 0.0385791075 RMS gradient ... 0.0055684145 MAX gradient ... 0.0197978746 ------- TIMINGS ------- Total SCF gradient time .... 5.661 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.205 sec ( 3.6%) RI-J Coulomb gradient .... 1.072 sec ( 18.9%) XC gradient .... 4.353 sec ( 76.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.104294052 Eh Current gradient norm .... 0.038579107 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.770442760 Lowest eigenvalues of augmented Hessian: -0.010918086 0.013946494 0.014059489 0.014248338 0.022203060 Length of the computed step .... 0.827458199 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.002923 iter: 5 x= -0.003338 g= 2462.016553 f(x)= 5.656232 iter: 10 x= -0.014275 g= 51.388086 f(x)= 0.008632 The output lambda is .... -0.014277 (13 iterations) The final length of the internal step .... 0.548532419 Converting the step to Cartesian space: Initial RMS(Int)= 0.0650988213 Transforming coordinates: Iter 0: RMS(Cart)= 0.0793348703 RMS(Int)= 1.6655123862 Iter 5: RMS(Cart)= 0.0000694776 RMS(Int)= 0.0000534680 Iter 10: RMS(Cart)= 0.0000001458 RMS(Int)= 0.0000001210 done Storing new coordinates .... done The predicted energy change is .... 0.015093170 Previously predicted energy change .... -0.005196841 Actually observed energy change .... -0.006012059 Ratio of predicted to observed change .... 1.156868060 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0060120591 0.0000050000 NO RMS gradient 0.0034304122 0.0001000000 NO MAX gradient 0.0170366124 0.0003000000 NO RMS step 0.0650988213 0.0020000000 NO MAX step 0.3000000000 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0086 Max(Angles) 4.20 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(C 1,O 0) 1.3500 -0.006026 -0.0020 1.3480 2. B(C 2,C 1) 1.4131 0.005167 0.0013 1.4143 3. B(C 3,C 2) 1.4033 0.004065 0.0007 1.4041 4. B(C 4,C 3) 1.4122 0.003182 -0.0036 1.4086 5. B(C 5,C 4) 1.4820 0.001916 -0.0023 1.4797 6. B(O 6,C 5) 1.2101 -0.017037 0.0008 1.2110 7. B(C 7,C 4) 1.4172 0.004400 0.0036 1.4209 8. B(C 8,C 7) 1.3973 0.003036 -0.0059 1.3913 9. B(C 8,C 1) 1.4324 0.006102 0.0045 1.4369 10. B(O 9,C 8) 1.3700 -0.005202 0.0024 1.3724 11. B(H 10,O 0) 0.9709 -0.007086 0.0086 0.9796 12. B(H 11,C 2) 1.1000 0.000406 -0.0012 1.0988 13. B(H 12,C 3) 1.1035 0.001029 0.0003 1.1038 14. B(H 13,C 5) 1.1434 0.004114 0.0067 1.1501 15. B(H 14,C 7) 1.1041 0.001464 0.0010 1.1051 16. B(H 15,O 9) 0.9697 -0.005397 0.0043 0.9740 17. A(C 1,O 0,H 10) 108.01 -0.000697 -4.20 103.81 18. A(O 0,C 1,C 2) 119.26 -0.003579 -0.16 119.10 19. A(C 2,C 1,C 8) 119.97 0.000384 0.48 120.44 20. A(O 0,C 1,C 8) 120.68 0.003160 -0.33 120.34 21. A(C 1,C 2,C 3) 119.94 -0.000458 -0.70 119.24 22. A(C 3,C 2,H 11) 121.88 -0.000079 0.91 122.80 23. A(C 1,C 2,H 11) 118.17 0.000536 -0.21 117.96 24. A(C 2,C 3,C 4) 120.40 0.000378 0.54 120.95 25. A(C 4,C 3,H 12) 119.52 0.000143 -0.57 118.95 26. A(C 2,C 3,H 12) 120.08 -0.000520 0.03 120.11 27. A(C 5,C 4,C 7) 119.70 0.000184 0.02 119.72 28. A(C 3,C 4,C 7) 119.62 -0.000225 -0.24 119.38 29. A(C 3,C 4,C 5) 120.68 0.000041 0.22 120.90 30. A(O 6,C 5,H 13) 120.29 -0.003598 0.35 120.64 31. A(C 4,C 5,O 6) 125.90 0.003228 1.44 127.34 32. A(C 4,C 5,H 13) 113.81 0.000369 -1.79 112.02 33. A(C 8,C 7,H 14) 120.62 -0.001210 -0.13 120.48 34. A(C 4,C 7,H 14) 118.66 -0.000145 -0.13 118.53 35. A(C 4,C 7,C 8) 120.72 0.001354 0.26 120.98 36. A(C 7,C 8,O 9) 123.35 -0.002297 2.28 125.63 37. A(C 1,C 8,O 9) 117.29 0.003712 -1.93 115.37 38. A(C 1,C 8,C 7) 119.34 -0.001430 -0.35 118.99 39. A(C 8,O 9,H 15) 107.84 -0.002427 -2.11 105.73 40. D(C 2,C 1,O 0,H 10) 141.95 -0.007973 17.19 159.14 41. D(C 8,C 1,O 0,H 10) -41.73 -0.008579 17.19 -24.54 42. D(H 11,C 2,C 1,C 8) 179.91 0.000287 -0.67 179.24 43. D(C 3,C 2,C 1,O 0) 175.69 -0.000295 0.00 175.69 44. D(H 11,C 2,C 1,O 0) -3.75 -0.000209 -0.09 -3.84 45. D(C 3,C 2,C 1,C 8) -0.66 0.000201 -0.57 -1.23 46. D(C 4,C 3,C 2,C 1) 0.35 -0.000039 0.20 0.55 47. D(H 12,C 3,C 2,H 11) -0.54 -0.000069 0.07 -0.47 48. D(C 4,C 3,C 2,H 11) 179.76 -0.000125 0.29 180.05 49. D(H 12,C 3,C 2,C 1) -179.95 0.000017 -0.02 -179.97 50. D(C 7,C 4,C 3,C 2) -0.32 -0.000065 0.07 -0.25 51. D(C 5,C 4,C 3,H 12) 0.26 -0.000059 0.19 0.44 52. D(C 7,C 4,C 3,H 12) 179.98 -0.000118 0.28 180.26 53. D(C 5,C 4,C 3,C 2) 179.96 -0.000006 -0.03 179.93 54. D(H 13,C 5,C 4,C 7) -179.70 -0.000135 0.51 -179.19 55. D(H 13,C 5,C 4,C 3) 0.02 -0.000195 0.60 0.62 56. D(O 6,C 5,C 4,C 7) 0.53 0.000139 -0.40 0.13 57. D(O 6,C 5,C 4,C 3) -179.74 0.000079 -0.31 -180.05 58. D(H 14,C 7,C 4,C 5) 0.58 0.000084 -0.02 0.57 59. D(H 14,C 7,C 4,C 3) -179.14 0.000142 -0.11 -179.26 60. D(C 8,C 7,C 4,C 5) -179.66 -0.000042 0.15 -179.52 61. D(C 8,C 7,C 4,C 3) 0.61 0.000017 0.05 0.66 62. D(O 9,C 8,C 7,H 14) 0.70 0.000529 -0.94 -0.24 63. D(O 9,C 8,C 7,C 4) -179.05 0.000655 -1.11 -180.16 64. D(C 1,C 8,C 7,H 14) 178.83 0.000033 -0.25 178.59 65. D(C 1,C 8,C 7,C 4) -0.92 0.000158 -0.41 -1.33 66. D(O 9,C 8,C 1,C 2) 179.19 -0.000840 1.43 180.61 67. D(O 9,C 8,C 1,O 0) 2.89 -0.000086 0.91 3.80 68. D(C 7,C 8,C 1,C 2) 0.94 -0.000269 0.67 1.61 69. D(C 7,C 8,C 1,O 0) -175.35 0.000486 0.15 -175.20 70. D(H 15,O 9,C 8,C 1) 129.64 -0.004277 12.82 142.47 71. D(H 15,O 9,C 8,C 7) -52.19 -0.004851 13.52 -38.66 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.119 %) Internal coordinates : 0.000 s ( 1.439 %) B/P matrices and projection : 0.001 s (23.121 %) Hessian update/contruction : 0.000 s ( 9.946 %) Making the step : 0.001 s (35.721 %) Converting the step to Cartesian: 0.000 s ( 3.902 %) Storing new data : 0.000 s ( 1.695 %) Checking convergence : 0.000 s ( 2.654 %) Final printing : 0.001 s (20.403 %) Total time : 0.003 s Time for energy+gradient : 18.281 s Time for complete geometry iter : 18.311 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.889973 -0.538080 -0.155666 C -1.553859 -0.395503 -0.047510 C -0.750619 -1.546906 0.124071 C 0.646788 -1.411670 0.143548 C 1.254231 -0.148269 0.006017 C 2.726952 -0.006730 0.028267 O 3.368342 1.014733 -0.079862 C 0.438410 1.003126 -0.160081 C -0.949132 0.901667 -0.174870 O -1.825758 1.946933 -0.324989 H -3.239409 0.345704 0.081693 H -1.256239 -2.516781 0.229065 H 1.287253 -2.300791 0.276296 H 3.255750 -1.020282 0.154185 H 0.930033 1.985689 -0.279241 H -1.442770 2.687161 0.179078 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.461258 -1.016824 -0.294165 1 C 6.0000 0 12.011 -2.936368 -0.747392 -0.089780 2 C 6.0000 0 12.011 -1.418465 -2.923228 0.234460 3 C 6.0000 0 12.011 1.222252 -2.667671 0.271266 4 C 6.0000 0 12.011 2.370153 -0.280189 0.011370 5 C 6.0000 0 12.011 5.153192 -0.012717 0.053416 6 O 8.0000 0 15.999 6.365244 1.917568 -0.150917 7 C 6.0000 0 12.011 0.828475 1.895633 -0.302510 8 C 6.0000 0 12.011 -1.793599 1.703904 -0.330457 9 O 8.0000 0 15.999 -3.450183 3.679171 -0.614141 10 H 1.0000 0 1.008 -6.121596 0.653285 0.154378 11 H 1.0000 0 1.008 -2.373947 -4.756027 0.432870 12 H 1.0000 0 1.008 2.432557 -4.347865 0.522125 13 H 1.0000 0 1.008 6.152476 -1.928053 0.291368 14 H 1.0000 0 1.008 1.757508 3.752408 -0.527688 15 H 1.0000 0 1.008 -2.726441 5.077998 0.338408 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.348045777876 0.00000000 0.00000000 C 2 1 0 1.414342038688 119.11265148 0.00000000 C 3 2 1 1.404070475279 119.24216658 175.59457151 C 4 3 2 1.408575098617 120.94633844 0.52592269 C 5 4 3 1.479674251731 120.90051459 179.92818743 O 6 5 4 1.210974746474 127.33704596 179.94316502 C 5 4 3 1.420866962953 119.38222744 359.74234654 C 8 5 4 1.391324743235 120.98143156 0.66779345 O 9 8 5 1.372439754106 125.63525914 179.82627919 H 1 2 3 0.979550059011 103.81022078 158.90704637 H 3 2 1 1.098787277309 117.95872074 356.07020214 H 4 3 2 1.103790685890 120.10406080 180.01686128 H 6 5 4 1.150117827368 112.02219013 0.62154367 H 8 5 4 1.105134748235 118.53222949 180.74768894 H 10 9 8 0.974012367698 105.72654988 321.35042545 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.547437336174 0.00000000 0.00000000 C 2 1 0 2.672719112811 119.11265148 0.00000000 C 3 2 1 2.653308671002 119.24216658 175.59457151 C 4 3 2 2.661821175448 120.94633844 0.52592269 C 5 4 3 2.796179103186 120.90051459 179.92818743 O 6 5 4 2.288410625931 127.33704596 179.94316502 C 5 4 3 2.685049432718 119.38222744 359.74234654 C 8 5 4 2.629222728062 120.98143156 0.66779345 O 9 8 5 2.593535270566 125.63525914 179.82627919 H 1 2 3 1.851081345997 103.81022078 158.90704637 H 3 2 1 2.076407033551 117.95872074 356.07020214 H 4 3 2 2.085862105505 120.10406080 180.01686128 H 6 5 4 2.173407715467 112.02219013 0.62154367 H 8 5 4 2.088402015245 118.53222949 180.74768894 H 10 9 8 1.840616626002 105.72654988 321.35042545 ------------------------------------------------------------------------------ ___ / \ - 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2786 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7462 la=0 lb=0: 813 shell pairs la=1 lb=0: 997 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.18 MB left = 4088.82 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.102009459840 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.365e-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 ... 0.004 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 ... 79641 Total number of batches ... 1252 Average number of points per batch ... 63 Average number of grid points per atom ... 4978 Grids setup in 0.7 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: 33.2 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 11.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0740077407561444 0.00e+00 7.62e-04 3.21e-02 6.42e-02 0.700 1.0 2 -495.0795105043634408 -5.50e-03 6.87e-04 2.87e-02 4.67e-02 0.700 0.8 ***Turning on AO-DIIS*** 3 -495.0835831894328862 -4.07e-03 5.21e-04 2.10e-02 3.36e-02 0.700 0.8 4 -495.0864061913849241 -2.82e-03 1.26e-03 5.00e-02 2.36e-02 0.000 0.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0929897601769767 -6.58e-03 5.71e-05 1.10e-03 9.93e-04 0.8 *** Restarting incremental Fock matrix formation *** 6 -495.0929930670621957 -3.31e-06 7.19e-05 1.61e-03 2.20e-04 1.0 7 -495.0929847703792461 8.30e-06 5.26e-05 1.72e-03 6.08e-04 0.8 8 -495.0929959477243187 -1.12e-05 3.25e-05 1.24e-03 1.15e-04 0.8 9 -495.0929942276204088 1.72e-06 2.32e-05 8.37e-04 2.97e-04 0.8 10 -495.0929962778120057 -2.05e-06 6.37e-06 1.44e-04 2.57e-05 0.8 11 -495.0929962248123388 5.30e-08 4.13e-06 1.06e-04 6.26e-05 0.7 12 -495.0929962959028785 -7.11e-08 2.40e-06 6.43e-05 9.10e-06 0.7 13 -495.0929962861449098 9.76e-09 1.61e-06 5.58e-05 2.32e-05 0.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09299629746221 Eh -13472.16534 eV Components: Nuclear Repulsion : 486.10200945983962 Eh 13227.50815 eV Electronic Energy : -981.19500575730183 Eh -26699.67349 eV One Electron Energy: -1638.25300749356256 Eh -44579.13069 eV Two Electron Energy: 657.05800173626074 Eh 17879.45720 eV Virial components: Potential Energy : -985.74235675380760 Eh -26823.41320 eV Kinetic Energy : 490.64936045634533 Eh 13351.24786 eV Virial Ratio : 2.00905664248086 DFT components: N(Alpha) : 36.000027467473 electrons N(Beta) : 36.000027467473 electrons N(Total) : 72.000054934947 electrons E(X) : -62.847997296447 Eh E(C) : -2.431762645230 Eh E(XC) : -65.279759941678 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.7580e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.5813e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6076e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.9278e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3248e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.1755e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 11 sec Finished LeanSCF after 11.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 17.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016822767 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.109819064656 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) XC gradient ... done ( 5.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000390039 -0.000088770 -0.000007780 2 C : -0.000272111 -0.000072423 -0.000005439 3 C : -0.000131418 -0.000356233 0.000038494 4 C : 0.000108608 -0.000340121 0.000045841 5 C : 0.000274373 -0.000039515 0.000010071 6 C : 0.000389108 0.000003837 0.000010111 7 O : 0.000325915 0.000119217 -0.000005825 8 C : 0.000074247 0.000245374 -0.000032314 9 C : -0.000218889 0.000210956 -0.000032578 10 O : -0.000194152 0.000344939 -0.000040068 11 H : -0.000077349 -0.000006451 -0.000002911 12 H : -0.000047184 -0.000112679 0.000012277 13 H : 0.000039144 -0.000121885 0.000016455 14 H : 0.000110776 -0.000001226 0.000002826 15 H : 0.000049871 0.000119738 -0.000017377 16 H : -0.000040901 0.000095240 0.000008216 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 ... 0.0011225254 RMS gradient ... 0.0001620226 MAX gradient ... 0.0003900386 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000857011 -0.004897510 -0.009569427 2 C : -0.010626085 0.007488632 0.005869009 3 C : -0.003441347 -0.010394838 0.003422708 4 C : 0.001744815 0.003183924 -0.001196296 5 C : 0.004756560 -0.008040320 0.000808212 6 C : 0.002092386 0.025841509 -0.001622182 7 O : -0.003221274 -0.014927938 0.001242453 8 C : -0.002477699 -0.003095637 -0.001981874 9 C : 0.000232063 0.017890462 -0.000908487 10 O : -0.000196379 0.000243386 -0.005430232 11 H : 0.006390371 -0.003198966 0.006145209 12 H : -0.000693232 0.000455453 0.000043569 13 H : 0.000666841 -0.000692841 0.000136517 14 H : 0.002811278 -0.006040951 0.000300558 15 H : -0.000353270 0.001806010 -0.000325434 16 H : 0.001457961 -0.005620375 0.003065699 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000656704 -0.0000794734 -0.0000081259 Norm of the Cartesian gradient ... 0.0448907475 RMS gradient ... 0.0064794213 MAX gradient ... 0.0258415087 ------- TIMINGS ------- Total SCF gradient time .... 6.591 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.209 sec ( 3.2%) RI-J Coulomb gradient .... 1.148 sec ( 17.4%) XC gradient .... 5.196 sec ( 78.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.109819065 Eh Current gradient norm .... 0.044890748 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.902736865 Lowest eigenvalues of augmented Hessian: -0.004727752 0.013131238 0.014059499 0.015097214 0.020348349 Length of the computed step .... 0.476543246 The final length of the internal step .... 0.476543246 Converting the step to Cartesian space: Initial RMS(Int)= 0.0565552784 Transforming coordinates: Iter 0: RMS(Cart)= 0.0651105337 RMS(Int)= 1.6637155017 Iter 5: RMS(Cart)= 0.0000293353 RMS(Int)= 0.0000236045 Iter 10: RMS(Cart)= 0.0000000306 RMS(Int)= 0.0000000263 done Storing new coordinates .... done The predicted energy change is .... -0.002900697 Previously predicted energy change .... 0.015093170 Actually observed energy change .... -0.005525013 Ratio of predicted to observed change .... 0.366060456 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0055250126 0.0000050000 NO RMS gradient 0.0038232914 0.0001000000 NO MAX gradient 0.0144086206 0.0003000000 NO RMS step 0.0565552784 0.0020000000 NO MAX step 0.2799777025 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0057 Max(Angles) 1.41 Max(Dihed) 16.04 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3480 -0.006052 0.0015 1.3495 2. B(C 2,C 1) 1.4143 0.006296 -0.0021 1.4122 3. B(C 3,C 2) 1.4041 0.004473 -0.0013 1.4028 4. B(C 4,C 3) 1.4086 0.000935 -0.0015 1.4071 5. B(C 5,C 4) 1.4797 0.002139 -0.0029 1.4768 6. B(O 6,C 5) 1.2110 -0.014409 0.0029 1.2139 7. B(C 7,C 4) 1.4209 0.005418 0.0002 1.4211 8. B(C 8,C 7) 1.3913 0.001410 -0.0038 1.3875 9. B(C 8,C 1) 1.4369 0.008932 -0.0018 1.4350 10. B(O 9,C 8) 1.3724 -0.004642 0.0031 1.3755 11. B(H 10,O 0) 0.9796 -0.003676 0.0057 0.9853 12. B(H 11,C 2) 1.0988 -0.000079 -0.0003 1.0985 13. B(H 12,C 3) 1.1038 0.000962 -0.0003 1.1035 14. B(H 13,C 5) 1.1501 0.006649 -0.0020 1.1481 15. B(H 14,C 7) 1.1051 0.001484 -0.0002 1.1049 16. B(H 15,O 9) 0.9740 -0.002112 0.0017 0.9757 17. A(C 1,O 0,H 10) 103.81 -0.010696 -1.07 102.74 18. A(O 0,C 1,C 2) 119.11 -0.006921 0.70 119.82 19. A(C 2,C 1,C 8) 120.44 0.001676 0.08 120.52 20. A(O 0,C 1,C 8) 120.37 0.005188 -0.75 119.62 21. A(C 1,C 2,C 3) 119.24 -0.002005 -0.26 118.98 22. A(C 3,C 2,H 11) 122.80 0.001848 0.35 123.15 23. A(C 1,C 2,H 11) 117.96 0.000155 -0.09 117.87 24. A(C 2,C 3,C 4) 120.95 0.001685 0.19 121.13 25. A(C 4,C 3,H 12) 118.95 -0.000983 -0.26 118.69 26. A(C 2,C 3,H 12) 120.10 -0.000702 0.07 120.17 27. A(C 5,C 4,C 7) 119.72 0.000151 -0.02 119.70 28. A(C 3,C 4,C 7) 119.38 -0.000863 -0.02 119.36 29. A(C 3,C 4,C 5) 120.90 0.000712 0.03 120.93 30. A(O 6,C 5,H 13) 120.64 -0.003749 0.43 121.06 31. A(C 4,C 5,O 6) 127.34 0.008119 0.06 127.39 32. A(C 4,C 5,H 13) 112.02 -0.004378 -0.48 111.54 33. A(C 8,C 7,H 14) 120.49 -0.002873 0.28 120.77 34. A(C 4,C 7,H 14) 118.53 -0.000506 -0.07 118.47 35. A(C 4,C 7,C 8) 120.98 0.003379 -0.22 120.76 36. A(C 7,C 8,O 9) 125.64 0.001709 1.21 126.84 37. A(C 1,C 8,O 9) 115.37 0.002158 -1.41 113.96 38. A(C 1,C 8,C 7) 118.99 -0.003872 0.22 119.21 39. A(C 8,O 9,H 15) 105.73 -0.009512 0.03 105.76 40. D(C 2,C 1,O 0,H 10) 158.91 -0.005262 14.39 173.30 41. D(C 8,C 1,O 0,H 10) -24.31 -0.006381 16.04 -8.27 42. D(H 11,C 2,C 1,C 8) 179.29 0.000193 -0.46 178.83 43. D(C 3,C 2,C 1,O 0) 175.59 -0.001034 1.58 177.18 44. D(H 11,C 2,C 1,O 0) -3.93 -0.000811 1.15 -2.78 45. D(C 3,C 2,C 1,C 8) -1.18 -0.000030 -0.03 -1.21 46. D(C 4,C 3,C 2,C 1) 0.53 0.000063 -0.04 0.48 47. D(H 12,C 3,C 2,H 11) -0.48 -0.000199 0.36 -0.13 48. D(C 4,C 3,C 2,H 11) -179.97 -0.000181 0.40 -179.58 49. D(H 12,C 3,C 2,C 1) -179.98 0.000045 -0.08 -180.07 50. D(C 7,C 4,C 3,C 2) -0.26 -0.000102 0.12 -0.14 51. D(C 5,C 4,C 3,H 12) 0.43 -0.000024 0.15 0.58 52. D(C 7,C 4,C 3,H 12) -179.75 -0.000085 0.16 -179.60 53. D(C 5,C 4,C 3,C 2) 179.93 -0.000041 0.12 180.05 54. D(H 13,C 5,C 4,C 7) -179.19 0.000455 -2.20 -181.39 55. D(H 13,C 5,C 4,C 3) 0.62 0.000393 -2.19 -1.57 56. D(O 6,C 5,C 4,C 7) 0.13 -0.000407 2.38 2.51 57. D(O 6,C 5,C 4,C 3) 179.94 -0.000470 2.38 182.32 58. D(H 14,C 7,C 4,C 5) 0.56 0.000122 -0.01 0.55 59. D(H 14,C 7,C 4,C 3) -179.25 0.000181 -0.01 -179.27 60. D(C 8,C 7,C 4,C 5) -179.52 0.000076 -0.13 -179.65 61. D(C 8,C 7,C 4,C 3) 0.67 0.000134 -0.14 0.53 62. D(O 9,C 8,C 7,H 14) -0.26 0.000231 0.05 -0.21 63. D(O 9,C 8,C 7,C 4) 179.83 0.000277 0.17 180.00 64. D(C 1,C 8,C 7,H 14) 178.61 -0.000083 -0.05 178.56 65. D(C 1,C 8,C 7,C 4) -1.31 -0.000038 0.08 -1.23 66. D(O 9,C 8,C 1,C 2) -179.45 -0.000288 -0.11 -179.56 67. D(O 9,C 8,C 1,O 0) 3.82 0.001121 -1.72 2.10 68. D(C 7,C 8,C 1,C 2) 1.58 -0.000010 0.01 1.59 69. D(C 7,C 8,C 1,O 0) -175.16 0.001400 -1.59 -176.75 70. D(H 15,O 9,C 8,C 1) 142.45 -0.002878 11.05 153.51 71. D(H 15,O 9,C 8,C 7) -38.65 -0.003243 10.96 -27.68 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.645 %) Internal coordinates : 0.000 s ( 0.848 %) B/P matrices and projection : 0.003 s (55.861 %) Hessian update/contruction : 0.000 s ( 7.243 %) Making the step : 0.001 s (11.297 %) Converting the step to Cartesian: 0.000 s ( 2.322 %) Storing new data : 0.000 s ( 5.695 %) Checking convergence : 0.000 s ( 1.474 %) Final printing : 0.001 s (14.596 %) Total time : 0.005 s Time for energy+gradient : 19.200 s Time for complete geometry iter : 19.234 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.893893 -0.533394 -0.073411 C -1.551434 -0.409248 -0.013404 C -0.745407 -1.559832 0.130718 C 0.650053 -1.416555 0.130976 C 1.251539 -0.151165 0.000729 C 2.721100 -0.005600 0.000568 O 3.359145 1.024994 -0.064580 C 0.429931 1.000187 -0.136209 C -0.953155 0.889759 -0.131629 O -1.862653 1.914251 -0.254935 H -3.199618 0.403165 -0.059826 H -1.249635 -2.529942 0.237044 H 1.298507 -2.302316 0.243440 H 3.244209 -1.017410 0.144801 H 0.917964 1.984950 -0.249866 H -1.416652 2.708157 0.095585 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.468664 -1.007969 -0.138726 1 C 6.0000 0 12.011 -2.931786 -0.773367 -0.025331 2 C 6.0000 0 12.011 -1.408616 -2.947655 0.247021 3 C 6.0000 0 12.011 1.228422 -2.676901 0.247509 4 C 6.0000 0 12.011 2.365066 -0.285660 0.001378 5 C 6.0000 0 12.011 5.142133 -0.010582 0.001073 6 O 8.0000 0 15.999 6.347864 1.936959 -0.122038 7 C 6.0000 0 12.011 0.812452 1.890079 -0.257397 8 C 6.0000 0 12.011 -1.801202 1.681400 -0.248744 9 O 8.0000 0 15.999 -3.519905 3.617410 -0.481758 10 H 1.0000 0 1.008 -6.046402 0.761871 -0.113056 11 H 1.0000 0 1.008 -2.361469 -4.780898 0.447949 12 H 1.0000 0 1.008 2.453822 -4.350746 0.460035 13 H 1.0000 0 1.008 6.130666 -1.922626 0.273634 14 H 1.0000 0 1.008 1.734700 3.751012 -0.472178 15 H 1.0000 0 1.008 -2.677083 5.117674 0.180629 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.349521196092 0.00000000 0.00000000 C 2 1 0 1.412194480694 119.82559771 0.00000000 C 3 2 1 1.402796409999 118.98497554 177.17197922 C 4 3 2 1.407111416190 121.13515469 0.47943327 C 5 4 3 1.476752336367 120.93284315 180.04537366 O 6 5 4 1.213865935161 127.35598000 182.32446396 C 5 4 3 1.421056467024 119.36564203 359.86414793 C 8 5 4 1.387495209229 120.76572694 0.53150410 O 9 8 5 1.375491023527 126.83706601 180.02130921 H 1 2 3 0.985289584859 102.74486838 173.32004060 H 3 2 1 1.098483289572 117.86696822 357.21783167 H 4 3 2 1.103500335387 120.17190932 179.93003093 H 6 5 4 1.148131432054 111.50103887 358.42891830 H 8 5 4 1.104921995731 118.46624086 180.73664436 H 10 9 8 0.975739660014 105.75820519 332.30720668 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.550225472536 0.00000000 0.00000000 C 2 1 0 2.668660816347 119.82559771 0.00000000 C 3 2 1 2.650901036546 118.98497554 177.17197922 C 4 3 2 2.659055216513 121.13515469 0.47943327 C 5 4 3 2.790657483362 120.93284315 180.04537366 O 6 5 4 2.293874180750 127.35598000 182.32446396 C 5 4 3 2.685407543513 119.36564203 359.86414793 C 8 5 4 2.621985957570 120.76572694 0.53150410 O 9 8 5 2.599301334132 126.83706601 180.02130921 H 1 2 3 1.861927477989 102.74486838 173.32004060 H 3 2 1 2.075832579979 117.86696822 357.21783167 H 4 3 2 2.085313422572 120.17190932 179.93003093 H 6 5 4 2.169653972329 111.50103887 358.42891830 H 8 5 4 2.087999971277 118.46624086 180.73664436 H 10 9 8 1.843880735432 105.75820519 332.30720668 ------------------------------------------------------------------------------ ___ / \ - 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2787 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7472 la=0 lb=0: 814 shell pairs la=1 lb=0: 997 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.19 MB left = 4088.81 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.727313099343 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.346e-04 Time for diagonalization ... 0.004 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 ... 0.005 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 ... 79631 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 11.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0811478566997721 0.00e+00 6.63e-04 3.04e-02 6.06e-02 0.700 1.1 2 -495.0853838638739717 -4.24e-03 5.90e-04 2.70e-02 4.41e-02 0.700 0.9 ***Turning on AO-DIIS*** 3 -495.0885373830375329 -3.15e-03 4.46e-04 1.97e-02 3.16e-02 0.700 0.8 4 -495.0907320364137831 -2.19e-03 1.08e-03 4.68e-02 2.22e-02 0.000 0.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0958482997290275 -5.12e-03 4.65e-05 1.10e-03 9.02e-04 1.0 *** Restarting incremental Fock matrix formation *** 6 -495.0958506064549738 -2.31e-06 6.31e-05 1.76e-03 1.76e-04 1.3 7 -495.0958449397174945 5.67e-06 4.39e-05 1.17e-03 4.84e-04 0.9 8 -495.0958527209717204 -7.78e-06 2.35e-05 9.03e-04 9.00e-05 0.9 9 -495.0958517173796736 1.00e-06 1.72e-05 6.66e-04 2.42e-04 0.8 10 -495.0958528815353930 -1.16e-06 4.54e-06 1.57e-04 2.00e-05 0.8 11 -495.0958528484114822 3.31e-08 2.92e-06 1.18e-04 3.98e-05 0.7 12 -495.0958528933308571 -4.49e-08 1.19e-06 2.39e-05 5.72e-06 0.7 13 -495.0958528915188026 1.81e-09 8.03e-07 1.93e-05 1.32e-05 0.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09585289122413 Eh -13472.24307 eV Components: Nuclear Repulsion : 486.72731309934318 Eh 13244.52353 eV Electronic Energy : -981.82316599056730 Eh -26716.76660 eV One Electron Energy: -1639.44809846665908 Eh -44611.65077 eV Two Electron Energy: 657.62493247609177 Eh 17894.88417 eV Virial components: Potential Energy : -985.74065179370655 Eh -26823.36681 eV Kinetic Energy : 490.64479890248236 Eh 13351.12374 eV Virial Ratio : 2.00907184586222 DFT components: N(Alpha) : 36.000025064650 electrons N(Beta) : 36.000025064650 electrons N(Total) : 72.000050129300 electrons E(X) : -62.848155739616 Eh E(C) : -2.432424260582 Eh E(XC) : -65.280580000198 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.8121e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9297e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.0262e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 9.0174e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3168e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9691e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 12 sec Finished LeanSCF after 12.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 17.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016848432 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.112701323689 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.2 sec) XC gradient ... done ( 5.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000387937 -0.000083375 -0.000004732 2 C : -0.000271648 -0.000072701 -0.000000456 3 C : -0.000129439 -0.000358591 0.000036919 4 C : 0.000110417 -0.000340062 0.000038198 5 C : 0.000274565 -0.000038701 0.000005282 6 C : 0.000389368 0.000004910 0.000003483 7 O : 0.000325494 0.000121324 -0.000004918 8 C : 0.000075259 0.000245599 -0.000029689 9 C : -0.000221384 0.000208188 -0.000025447 10 O : -0.000205428 0.000335374 -0.000036148 11 H : -0.000076309 -0.000004334 -0.000002037 12 H : -0.000046853 -0.000113297 0.000012190 13 H : 0.000039991 -0.000121940 0.000013978 14 H : 0.000111190 -0.000001288 0.000002372 15 H : 0.000050739 0.000120283 -0.000015705 16 H : -0.000038024 0.000098611 0.000006711 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 ... 0.0011208043 RMS gradient ... 0.0001617742 MAX gradient ... 0.0003893675 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.002119053 -0.010343918 -0.003923188 2 C : -0.006089491 0.007999597 0.003017546 3 C : -0.001693946 -0.010034449 0.001853929 4 C : 0.000549356 0.004343270 -0.001326137 5 C : 0.005187010 -0.008664187 0.003234223 6 C : 0.000811614 0.021485304 -0.009612600 7 O : -0.001504706 -0.010934345 0.003648484 8 C : -0.003219233 -0.004768834 -0.000752133 9 C : 0.004311067 0.017141856 0.000076044 10 O : -0.006974071 -0.001189045 -0.003999822 11 H : 0.006532743 0.002346248 0.001702059 12 H : -0.001119726 0.000897115 0.000231466 13 H : 0.000758700 -0.000312880 0.000263495 14 H : 0.001144277 -0.005491289 0.003226804 15 H : -0.000640443 0.001534431 -0.000515347 16 H : 0.004065902 -0.004008873 0.002875176 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000570321 -0.0001459076 0.0001203010 Norm of the Cartesian gradient ... 0.0414619459 RMS gradient ... 0.0059845164 MAX gradient ... 0.0214853042 ------- TIMINGS ------- Total SCF gradient time .... 7.317 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.206 sec ( 2.8%) RI-J Coulomb gradient .... 1.208 sec ( 16.5%) XC gradient .... 5.871 sec ( 80.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.112701324 Eh Current gradient norm .... 0.041461946 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.921025332 Lowest eigenvalues of augmented Hessian: -0.004225098 0.010008582 0.014059721 0.019411577 0.023013702 Length of the computed step .... 0.422901158 The final length of the internal step .... 0.422901158 Converting the step to Cartesian space: Initial RMS(Int)= 0.0501891337 Transforming coordinates: Iter 0: RMS(Cart)= 0.0605200277 RMS(Int)= 1.6458568767 Iter 5: RMS(Cart)= 0.0000018806 RMS(Int)= 0.0000017597 done Storing new coordinates .... done The predicted energy change is .... -0.002490369 Previously predicted energy change .... -0.002900697 Actually observed energy change .... -0.002882259 Ratio of predicted to observed change .... 0.993643748 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0028822590 0.0000050000 NO RMS gradient 0.0033850832 0.0001000000 NO MAX gradient 0.0130593484 0.0003000000 NO RMS step 0.0501891337 0.0020000000 NO MAX step 0.1712008548 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0091 Max(Angles) 1.94 Max(Dihed) 9.81 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(C 1,O 0) 1.3495 -0.003557 0.0044 1.3539 2. B(C 2,C 1) 1.4122 0.005137 -0.0053 1.4069 3. B(C 3,C 2) 1.4028 0.003093 -0.0030 1.3998 4. B(C 4,C 3) 1.4071 -0.000325 -0.0002 1.4069 5. B(C 5,C 4) 1.4768 0.000948 -0.0023 1.4744 6. B(O 6,C 5) 1.2139 -0.010272 0.0070 1.2208 7. B(C 7,C 4) 1.4211 0.004494 -0.0034 1.4177 8. B(C 8,C 7) 1.3875 -0.000178 -0.0016 1.3859 9. B(C 8,C 1) 1.4350 0.006442 -0.0061 1.4289 10. B(O 9,C 8) 1.3755 -0.001848 0.0026 1.3781 11. B(H 10,O 0) 0.9853 0.000229 0.0025 0.9878 12. B(H 11,C 2) 1.0985 -0.000256 0.0003 1.0988 13. B(H 12,C 3) 1.1035 0.000724 -0.0011 1.1024 14. B(H 13,C 5) 1.1481 0.005767 -0.0091 1.1390 15. B(H 14,C 7) 1.1049 0.001138 -0.0016 1.1033 16. B(H 15,O 9) 0.9757 -0.000369 0.0014 0.9771 17. A(C 1,O 0,H 10) 102.74 -0.013059 1.71 104.45 18. A(O 0,C 1,C 2) 119.83 -0.005000 1.10 120.92 19. A(C 2,C 1,C 8) 120.53 0.002309 -0.32 120.21 20. A(O 0,C 1,C 8) 119.63 0.002669 -0.71 118.92 21. A(C 1,C 2,C 3) 118.98 -0.002452 0.19 119.18 22. A(C 3,C 2,H 11) 123.15 0.002668 -0.22 122.93 23. A(C 1,C 2,H 11) 117.87 -0.000216 0.03 117.90 24. A(C 2,C 3,C 4) 121.14 0.001750 -0.13 121.01 25. A(C 4,C 3,H 12) 118.69 -0.001308 0.05 118.74 26. A(C 2,C 3,H 12) 120.17 -0.000442 0.08 120.25 27. A(C 5,C 4,C 7) 119.70 0.000279 -0.07 119.63 28. A(C 3,C 4,C 7) 119.37 -0.001020 0.17 119.54 29. A(C 3,C 4,C 5) 120.93 0.000741 -0.11 120.83 30. A(O 6,C 5,H 13) 121.03 -0.002436 0.40 121.43 31. A(C 4,C 5,O 6) 127.36 0.008125 -1.17 126.19 32. A(C 4,C 5,H 13) 111.50 -0.005970 0.65 112.15 33. A(C 8,C 7,H 14) 120.77 -0.003032 0.61 121.38 34. A(C 4,C 7,H 14) 118.47 -0.000370 -0.04 118.43 35. A(C 4,C 7,C 8) 120.77 0.003403 -0.58 120.19 36. A(C 7,C 8,O 9) 126.84 0.004424 -0.01 126.83 37. A(C 1,C 8,O 9) 113.95 -0.000427 -0.66 113.29 38. A(C 1,C 8,C 7) 119.20 -0.003998 0.66 119.87 39. A(C 8,O 9,H 15) 105.76 -0.011174 1.94 107.69 40. D(C 2,C 1,O 0,H 10) 173.32 -0.000817 7.81 181.13 41. D(C 8,C 1,O 0,H 10) -8.29 -0.001658 9.46 1.17 42. D(H 11,C 2,C 1,C 8) 178.84 -0.000096 0.13 178.97 43. D(C 3,C 2,C 1,O 0) 177.17 -0.001191 2.36 179.53 44. D(H 11,C 2,C 1,O 0) -2.78 -0.000940 1.77 -1.01 45. D(C 3,C 2,C 1,C 8) -1.20 -0.000346 0.71 -0.49 46. D(C 4,C 3,C 2,C 1) 0.48 0.000085 -0.20 0.28 47. D(H 12,C 3,C 2,H 11) -0.12 -0.000190 0.44 0.32 48. D(C 4,C 3,C 2,H 11) -179.57 -0.000181 0.41 -179.16 49. D(H 12,C 3,C 2,C 1) 179.93 0.000077 -0.17 179.76 50. D(C 7,C 4,C 3,C 2) -0.14 0.000107 -0.25 -0.38 51. D(C 5,C 4,C 3,H 12) 0.59 0.000159 -0.24 0.35 52. D(C 7,C 4,C 3,H 12) -179.59 0.000111 -0.28 -179.87 53. D(C 5,C 4,C 3,C 2) -179.95 0.000155 -0.21 -180.16 54. D(H 13,C 5,C 4,C 7) 178.61 -0.002367 7.04 185.65 55. D(H 13,C 5,C 4,C 3) -1.57 -0.002417 7.00 5.43 56. D(O 6,C 5,C 4,C 7) 2.51 0.002607 -7.46 -4.95 57. D(O 6,C 5,C 4,C 3) -177.68 0.002557 -7.49 -185.17 58. D(H 14,C 7,C 4,C 5) 0.56 0.000036 0.11 0.67 59. D(H 14,C 7,C 4,C 3) -179.26 0.000083 0.15 -179.11 60. D(C 8,C 7,C 4,C 5) -179.65 -0.000081 0.12 -179.53 61. D(C 8,C 7,C 4,C 3) 0.53 -0.000035 0.16 0.69 62. D(O 9,C 8,C 7,H 14) -0.19 -0.000214 1.07 0.89 63. D(O 9,C 8,C 7,C 4) -179.98 -0.000100 1.06 -178.91 64. D(C 1,C 8,C 7,H 14) 178.55 -0.000261 0.37 178.92 65. D(C 1,C 8,C 7,C 4) -1.24 -0.000147 0.36 -0.88 66. D(O 9,C 8,C 1,C 2) -179.52 0.000379 -1.47 -180.98 67. D(O 9,C 8,C 1,O 0) 2.11 0.001346 -3.17 -1.07 68. D(C 7,C 8,C 1,C 2) 1.59 0.000352 -0.79 0.81 69. D(C 7,C 8,C 1,O 0) -176.79 0.001319 -2.49 -179.28 70. D(H 15,O 9,C 8,C 1) 153.51 -0.001733 9.81 163.32 71. D(H 15,O 9,C 8,C 7) -27.69 -0.001821 9.13 -18.56 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.333 %) Internal coordinates : 0.000 s ( 2.057 %) B/P matrices and projection : 0.001 s (27.238 %) Hessian update/contruction : 0.000 s (12.952 %) Making the step : 0.001 s (22.210 %) Converting the step to Cartesian: 0.000 s ( 3.810 %) Storing new data : 0.000 s ( 2.019 %) Checking convergence : 0.000 s ( 2.971 %) Final printing : 0.001 s (25.333 %) Total time : 0.003 s Time for energy+gradient : 20.842 s Time for complete geometry iter : 20.875 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.896920 -0.515499 -0.021816 C -1.546831 -0.416983 0.003608 C -0.740804 -1.563714 0.125082 C 0.651622 -1.420982 0.138436 C 1.251114 -0.152135 0.038589 C 2.718186 -0.006026 0.056746 O 3.337720 1.032359 -0.111702 C 0.433492 0.999300 -0.085640 C -0.946965 0.876259 -0.094148 O -1.866063 1.894303 -0.228614 H -3.210049 0.415043 -0.130592 H -1.242180 -2.537273 0.214877 H 1.299845 -2.307228 0.236809 H 3.246368 -1.015192 0.056971 H 0.923091 1.983729 -0.177694 H -1.411629 2.734038 -0.020910 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.474386 -0.974152 -0.041226 1 C 6.0000 0 12.011 -2.923087 -0.787983 0.006818 2 C 6.0000 0 12.011 -1.399916 -2.954991 0.236371 3 C 6.0000 0 12.011 1.231388 -2.685267 0.261606 4 C 6.0000 0 12.011 2.364263 -0.287493 0.072922 5 C 6.0000 0 12.011 5.136628 -0.011387 0.107234 6 O 8.0000 0 15.999 6.307377 1.950876 -0.211087 7 C 6.0000 0 12.011 0.819181 1.888403 -0.161836 8 C 6.0000 0 12.011 -1.789504 1.655889 -0.177913 9 O 8.0000 0 15.999 -3.526348 3.579713 -0.432018 10 H 1.0000 0 1.008 -6.066114 0.784318 -0.246784 11 H 1.0000 0 1.008 -2.347380 -4.794750 0.406060 12 H 1.0000 0 1.008 2.456352 -4.360029 0.447504 13 H 1.0000 0 1.008 6.134747 -1.918435 0.107659 14 H 1.0000 0 1.008 1.744389 3.748705 -0.335793 15 H 1.0000 0 1.008 -2.667592 5.166583 -0.039514 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.353917961236 0.00000000 0.00000000 C 2 1 0 1.406921521285 120.90361271 0.00000000 C 3 2 1 1.399785977503 119.18318238 179.56856449 C 4 3 2 1.406887741176 121.00790006 0.28932366 C 5 4 3 1.474441965629 120.82913231 179.83259635 O 6 5 4 1.220836000883 125.98095034 174.82537898 C 5 4 3 1.417652985811 119.53674014 359.61340064 C 8 5 4 1.385955456743 120.19121653 0.68861722 O 9 8 5 1.378127430374 126.81906747 181.12252756 H 1 2 3 0.987821437297 104.45477441 181.12248710 H 3 2 1 1.098753243512 117.89334838 359.02334105 H 4 3 2 1.102407223883 120.25129786 179.75978170 H 6 5 4 1.139031385342 111.93781242 5.43590538 H 8 5 4 1.103305295239 118.42954644 180.89329993 H 10 9 8 0.977142051874 107.69419321 341.43244345 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.558534154534 0.00000000 0.00000000 C 2 1 0 2.658696367148 120.90361271 0.00000000 C 3 2 1 2.645212143583 119.18318238 179.56856449 C 4 3 2 2.658632531994 121.00790006 0.28932366 C 5 4 3 2.786291515399 120.82913231 179.83259635 O 6 5 4 2.307045696101 125.98095034 174.82537898 C 5 4 3 2.678975896118 119.53674014 359.61340064 C 8 5 4 2.619076247057 120.19121653 0.68861722 O 9 8 5 2.604283421052 126.81906747 181.12252756 H 1 2 3 1.866711985708 104.45477441 181.12248710 H 3 2 1 2.076342718996 117.89334838 359.02334105 H 4 3 2 2.083247741195 120.25129786 179.75978170 H 6 5 4 2.152457376237 111.93781242 5.43590538 H 8 5 4 2.084944850107 118.42954644 180.89329993 H 10 9 8 1.846530871980 107.69419321 341.43244345 ------------------------------------------------------------------------------ ___ / \ - 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2785 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7471 la=0 lb=0: 814 shell pairs la=1 lb=0: 995 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.19 MB left = 4088.81 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.421475837057 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.299e-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 ... 0.005 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 ... 79645 Total number of batches ... 1252 Average number of points per batch ... 63 Average number of grid points per atom ... 4978 Grids setup in 0.7 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: 33.2 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 11.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0844820084517437 0.00e+00 5.71e-04 1.96e-02 3.98e-02 0.700 1.1 2 -495.0878973904078180 -3.42e-03 5.13e-04 1.75e-02 2.89e-02 0.700 0.8 ***Turning on AO-DIIS*** 3 -495.0904967077295282 -2.60e-03 3.92e-04 1.28e-02 2.07e-02 0.700 0.9 4 -495.0923261075592450 -1.83e-03 9.60e-04 3.06e-02 1.47e-02 0.000 0.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0965966364795463 -4.27e-03 6.71e-05 1.98e-03 1.24e-03 0.9 *** Restarting incremental Fock matrix formation *** 6 -495.0965995244092142 -2.89e-06 1.57e-04 6.44e-03 5.08e-04 1.0 7 -495.0965572110624748 4.23e-05 1.19e-04 5.33e-03 1.86e-03 0.8 8 -495.0966072810330729 -5.01e-05 2.45e-05 4.80e-04 1.03e-04 0.8 9 -495.0966065673588332 7.14e-07 1.52e-05 3.70e-04 1.74e-04 0.8 10 -495.0966075504828154 -9.83e-07 8.93e-06 2.16e-04 3.55e-05 0.8 11 -495.0966074272699302 1.23e-07 5.52e-06 1.53e-04 8.81e-05 0.8 12 -495.0966075824709947 -1.55e-07 3.16e-06 6.50e-05 1.02e-05 0.8 13 -495.0966075743290844 8.14e-09 1.97e-06 3.69e-05 1.91e-05 0.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09660758641536 Eh -13472.26361 eV Components: Nuclear Repulsion : 487.42147583705736 Eh 13263.41266 eV Electronic Energy : -982.51808342347272 Eh -26735.67627 eV One Electron Energy: -1640.88983135676654 Eh -44650.88232 eV Two Electron Energy: 658.37174793329382 Eh 17915.20605 eV Virial components: Potential Energy : -985.74468505255027 Eh -26823.47656 eV Kinetic Energy : 490.64807746613485 Eh 13351.21295 eV Virial Ratio : 2.00906664129462 DFT components: N(Alpha) : 36.000007727534 electrons N(Beta) : 36.000007727534 electrons N(Total) : 72.000015455069 electrons E(X) : -62.851856025237 Eh E(C) : -2.432759723319 Eh E(XC) : -65.284615748555 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.1419e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.6927e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.9720e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2394e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9088e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4321e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 11 sec Finished LeanSCF after 11.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016876803 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.113484389764 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) XC gradient ... done ( 4.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000387794 -0.000079095 -0.000003277 2 C : -0.000271186 -0.000073077 -0.000000238 3 C : -0.000128458 -0.000359338 0.000031331 4 C : 0.000109411 -0.000340331 0.000036203 5 C : 0.000273572 -0.000037769 0.000010214 6 C : 0.000389945 0.000006046 0.000008384 7 O : 0.000323925 0.000123667 -0.000014804 8 C : 0.000078088 0.000245038 -0.000019145 9 C : -0.000222402 0.000203830 -0.000021520 10 O : -0.000211172 0.000330404 -0.000037260 11 H : -0.000076392 -0.000002706 -0.000001822 12 H : -0.000046480 -0.000114264 0.000009991 13 H : 0.000040222 -0.000122308 0.000012824 14 H : 0.000111843 -0.000001885 -0.000000756 15 H : 0.000052756 0.000120257 -0.000011607 16 H : -0.000035878 0.000101532 0.000001483 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 ... 0.0011192620 RMS gradient ... 0.0001615516 MAX gradient ... 0.0003899450 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.003577566 -0.006869946 0.001107067 2 C : 0.001773249 0.002944726 -0.000004872 3 C : 0.001413529 -0.004730843 0.000586633 4 C : -0.001198687 0.003097167 -0.001665841 5 C : 0.003552014 -0.005726537 -0.005026010 6 C : -0.000377908 0.010247785 0.019637502 7 O : 0.000356535 -0.003569712 -0.007008643 8 C : -0.002074076 -0.004197199 -0.000828824 9 C : 0.005883934 0.006825236 0.002372480 10 O : -0.008228371 -0.001234405 -0.003328312 11 H : 0.001904933 0.004799440 -0.001521634 12 H : -0.001082517 0.000894717 0.000454896 13 H : 0.000523104 0.000181631 -0.000031822 14 H : -0.001267949 -0.002989790 -0.006745574 15 H : -0.000729736 0.000641232 -0.000328466 16 H : 0.003129512 -0.000313503 0.002331419 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000179997 -0.0001085589 0.0001191635 Norm of the Cartesian gradient ... 0.0320726886 RMS gradient ... 0.0046292939 MAX gradient ... 0.0196375025 ------- TIMINGS ------- Total SCF gradient time .... 6.296 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.213 sec ( 3.4%) RI-J Coulomb gradient .... 1.129 sec ( 17.9%) XC gradient .... 4.923 sec ( 78.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.113484390 Eh Current gradient norm .... 0.032072689 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.968589523 Lowest eigenvalues of augmented Hessian: -0.004184870 0.010690627 0.014060211 0.022234646 0.023017029 Length of the computed step .... 0.256729092 The final length of the internal step .... 0.256729092 Converting the step to Cartesian space: Initial RMS(Int)= 0.0304681378 Transforming coordinates: Iter 0: RMS(Cart)= 0.0504994118 RMS(Int)= 1.8176043443 Iter 5: RMS(Cart)= 0.0000001321 RMS(Int)= 0.0000000916 done Storing new coordinates .... done The predicted energy change is .... -0.002230347 Previously predicted energy change .... -0.002490369 Actually observed energy change .... -0.000783066 Ratio of predicted to observed change .... 0.314437800 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007830661 0.0000050000 NO RMS gradient 0.0024001139 0.0001000000 NO MAX gradient 0.0071165593 0.0003000000 NO RMS step 0.0304681378 0.0020000000 NO MAX step 0.1030370550 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0092 Max(Angles) 2.85 Max(Dihed) 5.90 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3539 0.001826 0.0021 1.3560 2. B(C 2,C 1) 1.4069 0.001880 -0.0047 1.4022 3. B(C 3,C 2) 1.3998 0.000133 -0.0022 1.3976 4. B(C 4,C 3) 1.4069 -0.001162 0.0012 1.4081 5. B(C 5,C 4) 1.4744 -0.000846 0.0002 1.4747 6. B(O 6,C 5) 1.2208 -0.001889 0.0057 1.2266 7. B(C 7,C 4) 1.4177 0.001359 -0.0041 1.4136 8. B(C 8,C 7) 1.3860 -0.001544 0.0017 1.3876 9. B(C 8,C 1) 1.4289 0.000909 -0.0052 1.4238 10. B(O 9,C 8) 1.3781 0.002354 -0.0008 1.3774 11. B(H 10,O 0) 0.9878 0.004086 -0.0040 0.9838 12. B(H 11,C 2) 1.0988 -0.000262 0.0006 1.0994 13. B(H 12,C 3) 1.1024 0.000159 -0.0011 1.1013 14. B(H 13,C 5) 1.1390 0.002061 -0.0092 1.1298 15. B(H 14,C 7) 1.1033 0.000276 -0.0017 1.1016 16. B(H 15,O 9) 0.9771 0.001683 -0.0006 0.9765 17. A(C 1,O 0,H 10) 104.45 -0.006247 2.85 107.30 18. A(O 0,C 1,C 2) 120.90 -0.000058 0.57 121.47 19. A(C 2,C 1,C 8) 120.20 0.001496 -0.48 119.72 20. A(O 0,C 1,C 8) 118.89 -0.001438 -0.08 118.82 21. A(C 1,C 2,C 3) 119.18 -0.001595 0.47 119.65 22. A(C 3,C 2,H 11) 122.92 0.002193 -0.63 122.29 23. A(C 1,C 2,H 11) 117.89 -0.000598 0.16 118.05 24. A(C 2,C 3,C 4) 121.01 0.001047 -0.32 120.69 25. A(C 4,C 3,H 12) 118.74 -0.001076 0.30 119.04 26. A(C 2,C 3,H 12) 120.25 0.000027 0.02 120.27 27. A(C 5,C 4,C 7) 119.63 0.000319 -0.09 119.55 28. A(C 3,C 4,C 7) 119.54 -0.000787 0.24 119.78 29. A(C 3,C 4,C 5) 120.83 0.000469 -0.16 120.67 30. A(O 6,C 5,H 13) 121.22 0.000144 -0.09 121.13 31. A(C 4,C 5,O 6) 125.98 0.003064 -1.54 124.44 32. A(C 4,C 5,H 13) 111.94 -0.005455 1.26 113.20 33. A(C 8,C 7,H 14) 121.38 -0.001871 0.56 121.94 34. A(C 4,C 7,H 14) 118.43 0.000116 -0.02 118.41 35. A(C 4,C 7,C 8) 120.19 0.001755 -0.54 119.65 36. A(C 7,C 8,O 9) 126.82 0.004457 -1.12 125.70 37. A(C 1,C 8,O 9) 113.28 -0.002542 0.47 113.75 38. A(C 1,C 8,C 7) 119.87 -0.001920 0.64 120.51 39. A(C 8,O 9,H 15) 107.69 -0.005928 2.36 110.06 40. D(C 2,C 1,O 0,H 10) -178.88 0.000999 -1.61 -180.49 41. D(C 8,C 1,O 0,H 10) 1.17 0.000890 -1.09 0.09 42. D(H 11,C 2,C 1,C 8) 178.97 -0.000314 0.73 179.70 43. D(C 3,C 2,C 1,O 0) 179.57 -0.000456 1.57 181.14 44. D(H 11,C 2,C 1,O 0) -0.98 -0.000422 1.27 0.30 45. D(C 3,C 2,C 1,C 8) -0.48 -0.000348 1.02 0.54 46. D(C 4,C 3,C 2,C 1) 0.29 0.000313 -0.49 -0.20 47. D(H 12,C 3,C 2,H 11) 0.33 -0.000010 0.19 0.53 48. D(C 4,C 3,C 2,H 11) -179.14 0.000295 -0.17 -179.31 49. D(H 12,C 3,C 2,C 1) 179.76 0.000008 -0.12 179.64 50. D(C 7,C 4,C 3,C 2) -0.39 -0.000258 -0.03 -0.42 51. D(C 5,C 4,C 3,H 12) 0.35 -0.000094 -0.17 0.19 52. D(C 7,C 4,C 3,H 12) -179.86 0.000038 -0.40 -180.26 53. D(C 5,C 4,C 3,C 2) 179.83 -0.000390 0.19 180.03 54. D(H 13,C 5,C 4,C 7) -174.34 0.006650 -5.48 -179.83 55. D(H 13,C 5,C 4,C 3) 5.44 0.006780 -5.71 -0.27 56. D(O 6,C 5,C 4,C 7) -4.96 -0.007117 5.90 0.95 57. D(O 6,C 5,C 4,C 3) 174.83 -0.006987 5.68 180.50 58. D(H 14,C 7,C 4,C 5) 0.68 0.000273 -0.17 0.50 59. D(H 14,C 7,C 4,C 3) -179.11 0.000142 0.05 -179.06 60. D(C 8,C 7,C 4,C 5) -179.53 0.000381 -0.23 -179.76 61. D(C 8,C 7,C 4,C 3) 0.69 0.000251 -0.01 0.68 62. D(O 9,C 8,C 7,H 14) 0.91 0.000107 0.84 1.75 63. D(O 9,C 8,C 7,C 4) -178.88 -0.000009 0.90 -177.98 64. D(C 1,C 8,C 7,H 14) 178.90 -0.000154 0.48 179.39 65. D(C 1,C 8,C 7,C 4) -0.89 -0.000271 0.54 -0.34 66. D(O 9,C 8,C 1,C 2) 179.04 0.000231 -1.36 177.68 67. D(O 9,C 8,C 1,O 0) -1.01 0.000338 -1.92 -2.93 68. D(C 7,C 8,C 1,C 2) 0.79 0.000324 -1.05 -0.26 69. D(C 7,C 8,C 1,O 0) -179.26 0.000430 -1.61 -180.87 70. D(H 15,O 9,C 8,C 1) 163.33 -0.001181 4.69 168.02 71. D(H 15,O 9,C 8,C 7) -18.57 -0.001428 4.36 -14.21 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.277 %) Internal coordinates : 0.000 s ( 1.703 %) B/P matrices and projection : 0.001 s (28.173 %) Hessian update/contruction : 0.000 s (12.384 %) Making the step : 0.001 s (22.794 %) Converting the step to Cartesian: 0.000 s ( 3.676 %) Storing new data : 0.000 s ( 2.012 %) Checking convergence : 0.000 s ( 2.980 %) Final printing : 0.001 s (25.000 %) Total time : 0.003 s Time for energy+gradient : 19.219 s Time for complete geometry iter : 19.249 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.900928 -0.506030 0.022744 C -1.547706 -0.419971 0.009559 C -0.740596 -1.562477 0.106529 C 0.650463 -1.427774 0.113095 C 1.249813 -0.157058 0.019285 C 2.717656 -0.015328 0.025655 O 3.319093 1.051424 -0.043601 C 0.438696 0.995323 -0.091598 C -0.942816 0.864866 -0.092725 O -1.847201 1.894235 -0.232779 H -3.253064 0.409907 -0.047990 H -1.236428 -2.540165 0.189447 H 1.294081 -2.317736 0.194726 H 3.266733 -0.998721 0.114759 H 0.931513 1.976581 -0.179404 H -1.399310 2.752926 -0.107701 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.481960 -0.956257 0.042980 1 C 6.0000 0 12.011 -2.924740 -0.793631 0.018065 2 C 6.0000 0 12.011 -1.399524 -2.952653 0.201310 3 C 6.0000 0 12.011 1.229197 -2.698101 0.213718 4 C 6.0000 0 12.011 2.361804 -0.296796 0.036443 5 C 6.0000 0 12.011 5.135626 -0.028966 0.048482 6 O 8.0000 0 15.999 6.272176 1.986903 -0.082395 7 C 6.0000 0 12.011 0.829015 1.880888 -0.173094 8 C 6.0000 0 12.011 -1.781663 1.634360 -0.175225 9 O 8.0000 0 15.999 -3.490703 3.579585 -0.439889 10 H 1.0000 0 1.008 -6.147401 0.774613 -0.090688 11 H 1.0000 0 1.008 -2.336510 -4.800217 0.358002 12 H 1.0000 0 1.008 2.445459 -4.379887 0.367980 13 H 1.0000 0 1.008 6.173230 -1.887309 0.216864 14 H 1.0000 0 1.008 1.760304 3.735196 -0.339025 15 H 1.0000 0 1.008 -2.644312 5.202276 -0.203526 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.356020130400 0.00000000 0.00000000 C 2 1 0 1.402193719913 121.46883019 0.00000000 C 3 2 1 1.397581358776 119.65070080 181.13634178 C 4 3 2 1.408097749940 120.68548061 359.80710569 C 5 4 3 1.474683521057 120.67147199 180.02660733 O 6 5 4 1.226573108563 124.84833618 180.47174136 C 5 4 3 1.413572713092 119.78030776 359.58288664 C 8 5 4 1.387657802068 119.64913176 0.68121796 O 9 8 5 1.377362333150 125.69856140 182.00727532 H 1 2 3 0.983841407975 107.30140263 179.49980721 H 3 2 1 1.099363368414 118.04905282 0.29394731 H 4 3 2 1.101336378184 120.27388499 179.64467626 H 6 5 4 1.129816889118 113.60447863 359.76084825 H 8 5 4 1.101564828173 118.40721426 180.93908274 H 10 9 8 0.976525103792 110.05890998 345.80296201 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.562506678539 0.00000000 0.00000000 C 2 1 0 2.649762117340 121.46883019 0.00000000 C 3 2 1 2.641046017961 119.65070080 181.13634178 C 4 3 2 2.660919117178 120.68548061 359.80710569 C 5 4 3 2.786747989004 120.67147199 180.02660733 O 6 5 4 2.317887258417 124.84833618 180.47174136 C 5 4 3 2.671265298129 119.78030776 359.58288664 C 8 5 4 2.622293213507 119.64913176 0.68121796 O 9 8 5 2.602837596832 125.69856140 182.00727532 H 1 2 3 1.859190820284 107.30140263 179.49980721 H 3 2 1 2.077495687967 118.04905282 0.29394731 H 4 3 2 2.081224136092 120.27388499 179.64467626 H 6 5 4 2.135044501911 113.60447863 359.76084825 H 8 5 4 2.081655844007 118.40721426 180.93908274 H 10 9 8 1.845365009066 110.05890998 345.80296201 ------------------------------------------------------------------------------ ___ / \ - 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2784 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7466 la=0 lb=0: 813 shell pairs la=1 lb=0: 995 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.18 MB left = 4088.82 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.698504784360 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.266e-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 ... 0.005 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 ... 79624 Total number of batches ... 1254 Average number of points per batch ... 63 Average number of grid points per atom ... 4976 Grids setup in 0.7 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: 33.2 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 11.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0910536517069431 0.00e+00 4.12e-04 1.12e-02 3.78e-02 0.700 1.0 2 -495.0931299364845017 -2.08e-03 3.72e-04 9.98e-03 2.91e-02 0.700 0.9 ***Turning on AO-DIIS*** 3 -495.0947160129472877 -1.59e-03 2.81e-04 7.26e-03 2.10e-02 0.700 0.9 4 -495.0958326910821370 -1.12e-03 6.89e-04 1.73e-02 1.49e-02 0.000 0.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0984422811663990 -2.61e-03 5.07e-05 1.73e-03 1.10e-03 0.9 *** Restarting incremental Fock matrix formation *** 6 -495.0984427813684761 -5.00e-07 1.32e-04 5.59e-03 5.97e-04 1.1 7 -495.0984097715578400 3.30e-05 1.02e-04 4.64e-03 2.07e-03 0.9 8 -495.0984476730247934 -3.79e-05 1.69e-05 3.30e-04 7.28e-05 0.9 9 -495.0984472642210221 4.09e-07 1.09e-05 2.27e-04 1.48e-04 0.8 10 -495.0984477956254750 -5.31e-07 6.52e-06 1.73e-04 3.32e-05 0.8 11 -495.0984477230196035 7.26e-08 4.23e-06 1.07e-04 6.46e-05 0.8 12 -495.0984478152112160 -9.22e-08 2.03e-06 4.08e-05 7.50e-06 0.8 13 -495.0984478108883877 4.32e-09 1.35e-06 2.81e-05 1.91e-05 0.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09844781668664 Eh -13472.31368 eV Components: Nuclear Repulsion : 487.69850478435967 Eh 13270.95100 eV Electronic Energy : -982.79695260104631 Eh -26743.26468 eV One Electron Energy: -1641.51966360702454 Eh -44668.02093 eV Two Electron Energy: 658.72271100597823 Eh 17924.75624 eV Virial components: Potential Energy : -985.75016045229211 Eh -26823.62555 eV Kinetic Energy : 490.65171263560546 Eh 13351.31187 eV Virial Ratio : 2.00906291584553 DFT components: N(Alpha) : 36.000010605239 electrons N(Beta) : 36.000010605239 electrons N(Total) : 72.000021210479 electrons E(X) : -62.857482085569 Eh E(C) : -2.432757269869 Eh E(XC) : -65.290239355438 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.3228e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8132e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3505e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1005e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9101e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.0102e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 12 sec Finished LeanSCF after 12.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016884149 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.115331965574 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) XC gradient ... done ( 4.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000389241 -0.000079318 0.000006496 2 C : -0.000271313 -0.000073361 0.000002857 3 C : -0.000128143 -0.000358158 0.000027753 4 C : 0.000107586 -0.000341665 0.000028493 5 C : 0.000272255 -0.000038486 0.000006368 6 C : 0.000390854 0.000005826 0.000004778 7 O : 0.000322127 0.000127186 -0.000004788 8 C : 0.000079499 0.000243409 -0.000021835 9 C : -0.000221874 0.000200410 -0.000020477 10 O : -0.000210337 0.000331910 -0.000038021 11 H : -0.000076820 -0.000001156 0.000000180 12 H : -0.000046149 -0.000114594 0.000008965 13 H : 0.000040121 -0.000122885 0.000010387 14 H : 0.000112038 -0.000001862 0.000001810 15 H : 0.000054011 0.000119566 -0.000010874 16 H : -0.000034613 0.000103178 -0.000002093 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 ... 0.0011186484 RMS gradient ... 0.0001614630 MAX gradient ... 0.0003908536 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.003218386 0.001340158 0.000742258 2 C : 0.007094864 -0.003218816 -0.000743631 3 C : 0.002798655 0.001494695 -0.000908729 4 C : -0.001917873 0.000566972 0.000033473 5 C : -0.000649510 0.000218047 0.000470708 6 C : -0.000962784 -0.005728011 -0.001044671 7 O : 0.002140147 0.005027132 0.000208452 8 C : 0.000287930 -0.001294067 -0.000502116 9 C : 0.002513601 -0.004466355 0.003525141 10 O : -0.002468822 0.000851083 -0.003208580 11 H : -0.002923787 0.001699400 -0.000175288 12 H : -0.000594737 0.000419108 0.000141695 13 H : 0.000177841 0.000460801 0.000013251 14 H : -0.001695052 0.000780764 0.000349308 15 H : -0.000570990 -0.000292427 -0.000101622 16 H : -0.000011100 0.002141518 0.001200353 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000733688 -0.0001202450 0.0000954707 Norm of the Cartesian gradient ... 0.0153099920 RMS gradient ... 0.0022098070 MAX gradient ... 0.0070948645 ------- TIMINGS ------- Total SCF gradient time .... 6.144 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.204 sec ( 3.3%) RI-J Coulomb gradient .... 1.087 sec ( 17.7%) XC gradient .... 4.815 sec ( 78.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.115331966 Eh Current gradient norm .... 0.015309992 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.996383502 Lowest eigenvalues of augmented Hessian: -0.000458876 0.010529344 0.014060227 0.021734725 0.023021008 Length of the computed step .... 0.085278501 The final length of the internal step .... 0.085278501 Converting the step to Cartesian space: Initial RMS(Int)= 0.0101206961 Transforming coordinates: Iter 0: RMS(Cart)= 0.0100622178 RMS(Int)= 1.2899007847 done Storing new coordinates .... done The predicted energy change is .... -0.000231107 Previously predicted energy change .... -0.002230347 Actually observed energy change .... -0.001847576 Ratio of predicted to observed change .... 0.828380491 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0018475758 0.0000050000 NO RMS gradient 0.0014589832 0.0001000000 NO MAX gradient 0.0059420460 0.0003000000 NO RMS step 0.0101206961 0.0020000000 NO MAX step 0.0535912080 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0057 Max(Angles) 0.72 Max(Dihed) 3.07 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3560 0.005942 -0.0057 1.3503 2. B(C 2,C 1) 1.4022 -0.001443 0.0013 1.4035 3. B(C 3,C 2) 1.3976 -0.001938 0.0016 1.3992 4. B(C 4,C 3) 1.4081 -0.001035 0.0008 1.4089 5. B(C 5,C 4) 1.4747 -0.000510 0.0006 1.4753 6. B(O 6,C 5) 1.2266 0.005409 -0.0035 1.2231 7. B(C 7,C 4) 1.4136 -0.001653 0.0015 1.4151 8. B(C 8,C 7) 1.3877 -0.001262 0.0009 1.3886 9. B(C 8,C 1) 1.4238 -0.002124 0.0020 1.4258 10. B(O 9,C 8) 1.3774 0.004069 -0.0037 1.3737 11. B(H 10,O 0) 0.9838 0.002643 -0.0032 0.9806 12. B(H 11,C 2) 1.0994 -0.000094 0.0001 1.0995 13. B(H 12,C 3) 1.1013 -0.000268 0.0004 1.1017 14. B(H 13,C 5) 1.1298 -0.001475 0.0023 1.1321 15. B(H 14,C 7) 1.1016 -0.000508 0.0007 1.1023 16. B(H 15,O 9) 0.9765 0.002033 -0.0025 0.9741 17. A(C 1,O 0,H 10) 107.30 0.003938 -0.72 106.58 18. A(O 0,C 1,C 2) 121.47 0.002451 -0.34 121.13 19. A(C 2,C 1,C 8) 119.72 -0.000196 0.05 119.76 20. A(O 0,C 1,C 8) 118.81 -0.002258 0.29 119.10 21. A(C 1,C 2,C 3) 119.65 0.000074 -0.03 119.62 22. A(C 3,C 2,H 11) 122.29 0.000702 -0.08 122.21 23. A(C 1,C 2,H 11) 118.05 -0.000779 0.11 118.16 24. A(C 2,C 3,C 4) 120.69 0.000145 -0.00 120.68 25. A(C 4,C 3,H 12) 119.04 -0.000501 0.06 119.10 26. A(C 2,C 3,H 12) 120.27 0.000356 -0.06 120.22 27. A(C 5,C 4,C 7) 119.55 0.000406 -0.05 119.50 28. A(C 3,C 4,C 7) 119.78 -0.000230 0.02 119.80 29. A(C 3,C 4,C 5) 120.67 -0.000177 0.03 120.70 30. A(O 6,C 5,H 13) 121.54 0.001237 -0.17 121.37 31. A(C 4,C 5,O 6) 124.85 -0.000107 0.10 124.94 32. A(C 4,C 5,H 13) 113.60 -0.001141 0.15 113.75 33. A(C 8,C 7,H 14) 121.94 -0.000307 0.03 121.98 34. A(C 4,C 7,H 14) 118.41 0.000492 -0.07 118.33 35. A(C 4,C 7,C 8) 119.65 -0.000185 0.04 119.69 36. A(C 7,C 8,O 9) 125.70 0.000355 0.00 125.70 37. A(C 1,C 8,O 9) 113.75 -0.000771 0.07 113.82 38. A(C 1,C 8,C 7) 120.51 0.000391 -0.07 120.44 39. A(C 8,O 9,H 15) 110.06 0.001549 -0.32 109.74 40. D(C 2,C 1,O 0,H 10) 179.50 -0.000099 0.52 180.02 41. D(C 8,C 1,O 0,H 10) 0.10 0.000190 0.26 0.36 42. D(H 11,C 2,C 1,C 8) 179.69 -0.000169 0.28 179.97 43. D(C 3,C 2,C 1,O 0) -178.86 0.000357 -0.32 -179.18 44. D(H 11,C 2,C 1,O 0) 0.29 0.000133 0.02 0.32 45. D(C 3,C 2,C 1,C 8) 0.53 0.000055 -0.06 0.47 46. D(C 4,C 3,C 2,C 1) -0.19 -0.000105 0.15 -0.04 47. D(H 12,C 3,C 2,H 11) 0.52 0.000151 -0.20 0.32 48. D(C 4,C 3,C 2,H 11) -179.31 0.000142 -0.20 -179.51 49. D(H 12,C 3,C 2,C 1) 179.64 -0.000096 0.15 179.79 50. D(C 7,C 4,C 3,C 2) -0.42 0.000033 -0.00 -0.42 51. D(C 5,C 4,C 3,H 12) 0.19 0.000124 -0.22 -0.04 52. D(C 7,C 4,C 3,H 12) 179.74 0.000022 0.00 179.74 53. D(C 5,C 4,C 3,C 2) -179.97 0.000134 -0.23 -180.20 54. D(H 13,C 5,C 4,C 7) -179.80 -0.000377 -0.12 -179.92 55. D(H 13,C 5,C 4,C 3) -0.24 -0.000481 0.10 -0.14 56. D(O 6,C 5,C 4,C 7) 0.91 0.000569 -0.36 0.56 57. D(O 6,C 5,C 4,C 3) -179.53 0.000465 -0.14 -179.66 58. D(H 14,C 7,C 4,C 5) 0.50 0.000159 -0.30 0.20 59. D(H 14,C 7,C 4,C 3) -179.06 0.000262 -0.52 -179.58 60. D(C 8,C 7,C 4,C 5) -179.76 -0.000014 -0.00 -179.76 61. D(C 8,C 7,C 4,C 3) 0.68 0.000089 -0.23 0.46 62. D(O 9,C 8,C 7,H 14) 1.74 0.000500 -1.06 0.68 63. D(O 9,C 8,C 7,C 4) -177.99 0.000678 -1.36 -179.36 64. D(C 1,C 8,C 7,H 14) 179.39 -0.000319 0.63 180.02 65. D(C 1,C 8,C 7,C 4) -0.34 -0.000141 0.32 -0.02 66. D(O 9,C 8,C 1,C 2) 177.65 -0.000636 1.54 179.19 67. D(O 9,C 8,C 1,O 0) -2.94 -0.000902 1.80 -1.14 68. D(C 7,C 8,C 1,C 2) -0.27 0.000069 -0.18 -0.44 69. D(C 7,C 8,C 1,O 0) 179.15 -0.000198 0.08 179.23 70. D(H 15,O 9,C 8,C 1) 168.01 -0.000571 1.40 169.42 71. D(H 15,O 9,C 8,C 7) -14.20 -0.001319 3.07 -11.13 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.262 %) Internal coordinates : 0.000 s ( 1.721 %) B/P matrices and projection : 0.001 s (27.965 %) Hessian update/contruction : 0.000 s (12.471 %) Making the step : 0.001 s (23.374 %) Converting the step to Cartesian: 0.000 s ( 3.137 %) Storing new data : 0.000 s ( 2.142 %) Checking convergence : 0.000 s ( 2.907 %) Final printing : 0.001 s (24.904 %) Total time : 0.003 s Time for energy+gradient : 19.497 s Time for complete geometry iter : 19.527 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.898625 -0.511977 0.019400 C -1.551544 -0.418561 0.009889 C -0.744174 -1.562159 0.110869 C 0.648529 -1.427448 0.114180 C 1.248107 -0.156195 0.016571 C 2.716410 -0.013259 0.024661 O 3.316781 1.049731 -0.049575 C 0.436295 0.997476 -0.094892 C -0.946229 0.867835 -0.097958 O -1.848052 1.897996 -0.209919 H -3.243111 0.402524 -0.062042 H -1.238563 -2.540728 0.193386 H 1.291568 -2.318279 0.196294 H 3.269409 -0.996857 0.116419 H 0.930736 1.979305 -0.176216 H -1.387537 2.750598 -0.111068 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.477608 -0.967496 0.036660 1 C 6.0000 0 12.011 -2.931994 -0.790966 0.018688 2 C 6.0000 0 12.011 -1.406284 -2.952052 0.209512 3 C 6.0000 0 12.011 1.225542 -2.697485 0.215769 4 C 6.0000 0 12.011 2.358580 -0.295165 0.031315 5 C 6.0000 0 12.011 5.133271 -0.025055 0.046602 6 O 8.0000 0 15.999 6.267807 1.983704 -0.093683 7 C 6.0000 0 12.011 0.824477 1.884956 -0.179319 8 C 6.0000 0 12.011 -1.788113 1.639970 -0.185113 9 O 8.0000 0 15.999 -3.492312 3.586692 -0.396689 10 H 1.0000 0 1.008 -6.128592 0.760659 -0.117242 11 H 1.0000 0 1.008 -2.340544 -4.801281 0.365446 12 H 1.0000 0 1.008 2.440710 -4.380913 0.370941 13 H 1.0000 0 1.008 6.178287 -1.883787 0.220001 14 H 1.0000 0 1.008 1.758836 3.740344 -0.332999 15 H 1.0000 0 1.008 -2.622066 5.197877 -0.209887 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.350349938398 0.00000000 0.00000000 C 2 1 0 1.403516906740 121.12999042 0.00000000 C 3 2 1 1.399206259114 119.62343358 180.77581126 C 4 3 2 1.408937561226 120.68246806 359.96901611 C 5 4 3 1.475266138790 120.70281837 179.78962247 O 6 5 4 1.223070929243 124.91978732 180.34355427 C 5 4 3 1.415068598852 119.79679454 359.58363557 C 8 5 4 1.388591817688 119.68576087 0.43912368 O 9 8 5 1.373699819481 125.71754051 180.54027991 H 1 2 3 0.980619308201 106.57941742 180.02564492 H 3 2 1 1.099467090804 118.16058295 0.29136913 H 4 3 2 1.101736448732 120.21700214 179.80150538 H 6 5 4 1.132119087524 113.72982510 359.86790622 H 8 5 4 1.102304039718 118.33665238 180.38050465 H 10 9 8 0.974051145888 109.74074197 348.88094689 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.551791568530 0.00000000 0.00000000 C 2 1 0 2.652262578067 121.12999042 0.00000000 C 3 2 1 2.644116634594 119.62343358 180.77581126 C 4 3 2 2.662506130512 120.68246806 359.96901611 C 5 4 3 2.787848976960 120.70281837 179.78962247 O 6 5 4 2.311269098630 124.91978732 180.34355427 C 5 4 3 2.674092112543 119.79679454 359.58363557 C 8 5 4 2.624058247234 119.68576087 0.43912368 O 9 8 5 2.595916449036 125.71754051 180.54027991 H 1 2 3 1.853101934136 106.57941742 180.02564492 H 3 2 1 2.077691694878 118.16058295 0.29136913 H 4 3 2 2.081980159863 120.21700214 179.80150538 H 6 5 4 2.139395026405 113.72982510 359.86790622 H 8 5 4 2.083052751383 118.33665238 180.38050465 H 10 9 8 1.840689906160 109.74074197 348.88094689 ------------------------------------------------------------------------------ ___ / \ - 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2784 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7466 la=0 lb=0: 813 shell pairs la=1 lb=0: 995 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.18 MB left = 4088.82 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.825700039211 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.284e-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 ... 0.004 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 ... 79630 Total number of batches ... 1254 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 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: 33.2 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 11.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0983236606728610 0.00e+00 1.80e-04 4.08e-03 7.18e-03 0.700 1.0 2 -495.0984416977369733 -1.18e-04 1.53e-04 3.59e-03 5.45e-03 0.700 0.8 ***Turning on AO-DIIS*** 3 -495.0985297812835029 -8.81e-05 1.12e-04 2.65e-03 3.90e-03 0.700 0.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -495.0985910654028999 -6.13e-05 2.67e-04 6.38e-03 2.76e-03 0.8 *** Restarting incremental Fock matrix formation *** 5 -495.0987344028881694 -1.43e-04 1.81e-05 5.41e-04 8.12e-05 1.0 6 -495.0987338076110404 5.95e-07 1.50e-05 6.68e-04 2.94e-04 0.8 7 -495.0987345627922309 -7.55e-07 8.35e-06 2.57e-04 3.37e-05 0.8 8 -495.0987345057819198 5.70e-08 4.85e-06 1.08e-04 4.10e-05 0.8 9 -495.0987345896168677 -8.38e-08 2.66e-06 5.19e-05 9.69e-06 0.7 10 -495.0987345799742911 9.64e-09 1.72e-06 4.19e-05 2.42e-05 0.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09873459246245 Eh -13472.32149 eV Components: Nuclear Repulsion : 487.82570003921120 Eh 13274.41216 eV Electronic Energy : -982.92443463167365 Eh -26746.73364 eV One Electron Energy: -1641.74685390313584 Eh -44674.20309 eV Two Electron Energy: 658.82241927146219 Eh 17927.46944 eV Virial components: Potential Energy : -985.76858816346282 Eh -26824.12700 eV Kinetic Energy : 490.66985357100037 Eh 13351.80551 eV Virial Ratio : 2.00902619345621 DFT components: N(Alpha) : 36.000009304396 electrons N(Beta) : 36.000009304396 electrons N(Total) : 72.000018608793 electrons E(X) : -62.861680403407 Eh E(C) : -2.433105368324 Eh E(XC) : -65.294785771730 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.6426e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.1948e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7224e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7605e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4232e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.8588e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 9 sec Finished LeanSCF after 9.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016883095 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.115617687779 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) XC gradient ... done ( 4.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000389033 -0.000081293 0.000005284 2 C : -0.000271937 -0.000073195 0.000002736 3 C : -0.000128797 -0.000358361 0.000028231 4 C : 0.000108180 -0.000342514 0.000028810 5 C : 0.000273465 -0.000038557 0.000005513 6 C : 0.000390798 0.000005750 0.000004657 7 O : 0.000322166 0.000126759 -0.000005383 8 C : 0.000079429 0.000244588 -0.000022654 9 C : -0.000222357 0.000201290 -0.000020997 10 O : -0.000210587 0.000332222 -0.000034667 11 H : -0.000077015 -0.000000874 -0.000000122 12 H : -0.000046157 -0.000114346 0.000009237 13 H : 0.000040104 -0.000122957 0.000010549 14 H : 0.000111781 -0.000001593 0.000001807 15 H : 0.000053994 0.000119434 -0.000010733 16 H : -0.000034035 0.000103646 -0.000002269 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 ... 0.0011201121 RMS gradient ... 0.0001616743 MAX gradient ... 0.0003907984 ------------------ CARTESIAN GRADIENT ------------------ 1 O : -0.000433925 0.001417438 0.000528182 2 C : 0.000997059 -0.001004419 0.000029492 3 C : 0.000879348 0.000141488 -0.000225080 4 C : -0.001033899 0.000182111 -0.000067413 5 C : 0.000219709 0.000244408 0.000482013 6 C : 0.000511425 -0.000545225 -0.000829792 7 O : -0.000093711 0.000332050 0.000308891 8 C : 0.000173123 -0.000348877 -0.000440626 9 C : 0.000859974 -0.001414039 0.000714566 10 O : -0.000566274 0.001327945 -0.001437012 11 H : 0.000139782 -0.000681255 -0.000265969 12 H : -0.000449617 0.000192638 0.000016438 13 H : 0.000216296 0.000155570 -0.000017137 14 H : -0.000696764 0.000188414 0.000258335 15 H : -0.000299230 0.000052557 -0.000002452 16 H : -0.000423297 -0.000240803 0.000947565 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000804716 -0.0001295328 0.0000821284 Norm of the Cartesian gradient ... 0.0043194795 RMS gradient ... 0.0006234632 MAX gradient ... 0.0014370121 ------- TIMINGS ------- Total SCF gradient time .... 6.197 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.207 sec ( 3.3%) RI-J Coulomb gradient .... 1.100 sec ( 17.8%) XC gradient .... 4.846 sec ( 78.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.115617688 Eh Current gradient norm .... 0.004319479 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.992158355 Lowest eigenvalues of augmented Hessian: -0.000188933 0.008701771 0.014060311 0.018662651 0.023027071 Length of the computed step .... 0.125975045 The final length of the internal step .... 0.125975045 Converting the step to Cartesian space: Initial RMS(Int)= 0.0149504873 Transforming coordinates: Iter 0: RMS(Cart)= 0.0167831614 RMS(Int)= 0.7454397653 Iter 5: RMS(Cart)= 0.0000000384 RMS(Int)= 0.0000000311 done Storing new coordinates .... done The predicted energy change is .... -0.000095966 Previously predicted energy change .... -0.000231107 Actually observed energy change .... -0.000285722 Ratio of predicted to observed change .... 1.236321340 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002857222 0.0000050000 NO RMS gradient 0.0003811151 0.0001000000 NO MAX gradient 0.0015046241 0.0003000000 NO RMS step 0.0149504873 0.0020000000 NO MAX step 0.0917490401 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0027 Max(Angles) 0.20 Max(Dihed) 5.26 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3503 0.000244 -0.0018 1.3486 2. B(C 2,C 1) 1.4035 -0.000652 0.0005 1.4040 3. B(C 3,C 2) 1.3992 -0.000595 0.0008 1.4000 4. B(C 4,C 3) 1.4089 0.000049 0.0001 1.4090 5. B(C 5,C 4) 1.4753 -0.000282 0.0003 1.4755 6. B(O 6,C 5) 1.2231 0.000223 -0.0003 1.2228 7. B(C 7,C 4) 1.4151 -0.000334 0.0005 1.4155 8. B(C 8,C 7) 1.3886 -0.000380 0.0004 1.3890 9. B(C 8,C 1) 1.4258 -0.000547 0.0006 1.4264 10. B(O 9,C 8) 1.3737 0.001505 -0.0027 1.3710 11. B(H 10,O 0) 0.9806 -0.000661 0.0005 0.9811 12. B(H 11,C 2) 1.0995 0.000032 -0.0000 1.0994 13. B(H 12,C 3) 1.1017 -0.000001 -0.0000 1.1017 14. B(H 13,C 5) 1.1321 -0.000482 0.0007 1.1328 15. B(H 14,C 7) 1.1023 -0.000087 0.0002 1.1025 16. B(H 15,O 9) 0.9741 -0.000314 -0.0001 0.9740 17. A(C 1,O 0,H 10) 106.58 0.000182 -0.19 106.39 18. A(O 0,C 1,C 2) 121.13 0.000718 -0.12 121.01 19. A(C 2,C 1,C 8) 119.76 0.000250 -0.05 119.71 20. A(O 0,C 1,C 8) 119.11 -0.000968 0.18 119.29 21. A(C 1,C 2,C 3) 119.62 -0.000271 0.05 119.68 22. A(C 3,C 2,H 11) 122.21 0.000642 -0.17 122.04 23. A(C 1,C 2,H 11) 118.16 -0.000371 0.12 118.28 24. A(C 2,C 3,C 4) 120.68 0.000219 -0.05 120.63 25. A(C 4,C 3,H 12) 119.10 -0.000386 0.10 119.20 26. A(C 2,C 3,H 12) 120.22 0.000168 -0.05 120.17 27. A(C 5,C 4,C 7) 119.50 0.000327 -0.08 119.42 28. A(C 3,C 4,C 7) 119.80 -0.000115 0.04 119.84 29. A(C 3,C 4,C 5) 120.70 -0.000212 0.04 120.75 30. A(O 6,C 5,H 13) 121.35 0.000548 -0.14 121.21 31. A(C 4,C 5,O 6) 124.92 0.000022 -0.11 124.81 32. A(C 4,C 5,H 13) 113.73 -0.000574 0.20 113.93 33. A(C 8,C 7,H 14) 121.98 -0.000193 0.13 122.11 34. A(C 4,C 7,H 14) 118.34 0.000412 -0.11 118.22 35. A(C 4,C 7,C 8) 119.69 -0.000219 -0.02 119.67 36. A(C 7,C 8,O 9) 125.72 0.000120 0.04 125.76 37. A(C 1,C 8,O 9) 113.83 -0.000255 -0.05 113.78 38. A(C 1,C 8,C 7) 120.45 0.000136 0.03 120.48 39. A(C 8,O 9,H 15) 109.74 0.000246 0.02 109.76 40. D(C 2,C 1,O 0,H 10) -179.97 0.000226 0.07 -179.90 41. D(C 8,C 1,O 0,H 10) 0.35 0.000346 -0.13 0.22 42. D(H 11,C 2,C 1,C 8) 179.96 -0.000033 0.19 180.15 43. D(C 3,C 2,C 1,O 0) -179.22 0.000157 -0.24 -179.46 44. D(H 11,C 2,C 1,O 0) 0.29 0.000091 -0.01 0.28 45. D(C 3,C 2,C 1,C 8) 0.45 0.000033 -0.04 0.41 46. D(C 4,C 3,C 2,C 1) -0.03 0.000010 -0.03 -0.06 47. D(H 12,C 3,C 2,H 11) 0.31 0.000046 -0.14 0.17 48. D(C 4,C 3,C 2,H 11) -179.53 0.000084 -0.27 -179.79 49. D(H 12,C 3,C 2,C 1) 179.80 -0.000028 0.10 179.90 50. D(C 7,C 4,C 3,C 2) -0.42 -0.000054 0.19 -0.23 51. D(C 5,C 4,C 3,H 12) -0.04 0.000026 -0.16 -0.20 52. D(C 7,C 4,C 3,H 12) 179.75 -0.000017 0.05 179.80 53. D(C 5,C 4,C 3,C 2) 179.79 -0.000010 -0.02 179.77 54. D(H 13,C 5,C 4,C 7) -179.93 -0.000254 0.07 -179.86 55. D(H 13,C 5,C 4,C 3) -0.13 -0.000299 0.28 0.14 56. D(O 6,C 5,C 4,C 7) 0.55 0.000336 -0.50 0.05 57. D(O 6,C 5,C 4,C 3) -179.66 0.000292 -0.29 -179.95 58. D(H 14,C 7,C 4,C 5) 0.18 -0.000015 -0.09 0.08 59. D(H 14,C 7,C 4,C 3) -179.62 0.000029 -0.30 -179.92 60. D(C 8,C 7,C 4,C 5) -179.76 0.000010 -0.07 -179.83 61. D(C 8,C 7,C 4,C 3) 0.44 0.000054 -0.27 0.17 62. D(O 9,C 8,C 7,H 14) 0.60 0.000004 -0.38 0.22 63. D(O 9,C 8,C 7,C 4) -179.46 -0.000021 -0.41 -179.87 64. D(C 1,C 8,C 7,H 14) -179.96 0.000012 0.22 -179.74 65. D(C 1,C 8,C 7,C 4) -0.02 -0.000013 0.20 0.17 66. D(O 9,C 8,C 1,C 2) 179.08 -0.000024 0.43 179.50 67. D(O 9,C 8,C 1,O 0) -1.24 -0.000140 0.61 -0.64 68. D(C 7,C 8,C 1,C 2) -0.43 -0.000032 -0.04 -0.47 69. D(C 7,C 8,C 1,O 0) 179.25 -0.000149 0.14 179.40 70. D(H 15,O 9,C 8,C 1) 169.41 -0.000877 4.71 174.12 71. D(H 15,O 9,C 8,C 7) -11.12 -0.000867 5.26 -5.86 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.355 %) Internal coordinates : 0.000 s ( 1.964 %) B/P matrices and projection : 0.001 s (26.651 %) Hessian update/contruction : 0.000 s (13.884 %) Making the step : 0.001 s (23.637 %) Converting the step to Cartesian: 0.000 s ( 3.522 %) Storing new data : 0.000 s ( 2.201 %) Checking convergence : 0.000 s ( 2.777 %) Final printing : 0.001 s (23.976 %) Total time : 0.003 s Time for energy+gradient : 16.269 s Time for complete geometry iter : 16.302 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.898986 -0.514824 0.020083 C -1.553932 -0.417888 0.014015 C -0.745959 -1.562032 0.110411 C 0.647631 -1.428233 0.113109 C 1.246982 -0.156565 0.018599 C 2.715440 -0.012272 0.026270 O 3.312993 1.051818 -0.050626 C 0.435366 0.998554 -0.085079 C -0.947563 0.869054 -0.089195 O -1.848157 1.898168 -0.186710 H -3.242873 0.400685 -0.058053 H -1.237997 -2.542288 0.186356 H 1.289382 -2.320441 0.190052 H 3.273487 -0.994494 0.110111 H 0.932273 1.979952 -0.159163 H -1.378088 2.750807 -0.160179 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.478289 -0.972877 0.037952 1 C 6.0000 0 12.011 -2.936505 -0.789694 0.026485 2 C 6.0000 0 12.011 -1.409659 -2.951813 0.208647 3 C 6.0000 0 12.011 1.223845 -2.698969 0.213746 4 C 6.0000 0 12.011 2.356455 -0.295866 0.035147 5 C 6.0000 0 12.011 5.131438 -0.023191 0.049642 6 O 8.0000 0 15.999 6.260650 1.987648 -0.095670 7 C 6.0000 0 12.011 0.822723 1.886993 -0.160777 8 C 6.0000 0 12.011 -1.790634 1.642275 -0.168554 9 O 8.0000 0 15.999 -3.492510 3.587018 -0.352830 10 H 1.0000 0 1.008 -6.128142 0.757186 -0.109705 11 H 1.0000 0 1.008 -2.339476 -4.804228 0.352163 12 H 1.0000 0 1.008 2.436578 -4.384997 0.359146 13 H 1.0000 0 1.008 6.185993 -1.879322 0.208079 14 H 1.0000 0 1.008 1.761740 3.741567 -0.300775 15 H 1.0000 0 1.008 -2.604209 5.198272 -0.302694 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.348556229199 0.00000000 0.00000000 C 2 1 0 1.403986029103 121.00435350 0.00000000 C 3 2 1 1.400001192711 119.67624277 180.55209416 C 4 3 2 1.409004020093 120.63391562 359.93268321 C 5 4 3 1.475549866039 120.74627314 179.77084588 O 6 5 4 1.222812444946 124.82639044 180.05266421 C 5 4 3 1.415545947617 119.83519798 359.76995299 C 8 5 4 1.388985119059 119.66948003 0.17229825 O 9 8 5 1.371004894649 125.74998948 180.16679344 H 1 2 3 0.981081903477 106.38994557 180.08815751 H 3 2 1 1.099440923451 118.27972203 0.28800761 H 4 3 2 1.101725588686 120.17000526 179.90026106 H 6 5 4 1.132786582931 113.94482571 0.14163175 H 8 5 4 1.102518665569 118.22173093 180.09396595 H 10 9 8 0.973992196785 109.76356677 354.13534165 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.548401949379 0.00000000 0.00000000 C 2 1 0 2.653149090857 121.00435350 0.00000000 C 3 2 1 2.645618841387 119.67624277 180.55209416 C 4 3 2 2.662631719570 120.63391562 359.93268321 C 5 4 3 2.788385143759 120.74627314 179.77084588 O 6 5 4 2.310780634098 124.82639044 180.05266421 C 5 4 3 2.674994170979 119.83519798 359.76995299 C 8 5 4 2.624801479113 119.66948003 0.17229825 O 9 8 5 2.590823779152 125.74998948 180.16679344 H 1 2 3 1.853976112518 106.38994557 180.08815751 H 3 2 1 2.077642245749 118.27972203 0.28800761 H 4 3 2 2.081959637350 120.17000526 179.90026106 H 6 5 4 2.140656409921 113.94482571 0.14163175 H 8 5 4 2.083458335462 118.22173093 180.09396595 H 10 9 8 1.840578508501 109.76356677 354.13534165 ------------------------------------------------------------------------------ ___ / \ - 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2786 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7469 la=0 lb=0: 814 shell pairs la=1 lb=0: 995 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 369 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.19 MB left = 4088.81 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.894625171348 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.291e-04 Time for diagonalization ... 0.004 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 ... 0.005 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 ... 79633 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 11.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0980076976197211 0.00e+00 1.64e-04 1.00e-02 2.03e-02 0.700 1.1 2 -495.0982553014560494 -2.48e-04 1.42e-04 8.88e-03 1.47e-02 0.700 0.9 ***Turning on AO-DIIS*** 3 -495.0984400528909077 -1.85e-04 1.06e-04 6.44e-03 1.03e-02 0.700 0.8 4 -495.0985690801641681 -1.29e-04 2.59e-04 1.53e-02 7.27e-03 0.000 0.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0988679729982209 -2.99e-04 1.00e-05 3.34e-04 1.38e-04 0.8 *** Restarting incremental Fock matrix formation *** 6 -495.0988681175669512 -1.45e-07 1.46e-05 5.09e-04 5.54e-05 1.0 7 -495.0988678769661533 2.41e-07 9.91e-06 4.32e-04 1.86e-04 0.8 8 -495.0988681997989147 -3.23e-07 3.84e-06 8.31e-05 1.16e-05 0.8 9 -495.0988681864371870 1.34e-08 2.16e-06 6.32e-05 2.53e-05 0.8 10 -495.0988682048167107 -1.84e-08 1.35e-06 3.16e-05 5.67e-06 0.8 11 -495.0988682037533977 1.06e-09 7.47e-07 2.36e-05 1.01e-05 0.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09886820598541 Eh -13472.32512 eV Components: Nuclear Repulsion : 487.89462517134842 Eh 13276.28770 eV Electronic Energy : -982.99349337733383 Eh -26748.61283 eV One Electron Energy: -1641.88226077304012 Eh -44677.88770 eV Two Electron Energy: 658.88876739570628 Eh 17929.27487 eV Virial components: Potential Energy : -985.77052091059466 Eh -26824.17959 eV Kinetic Energy : 490.67165270460924 Eh 13351.85447 eV Virial Ratio : 2.00902276599223 DFT components: N(Alpha) : 36.000006719750 electrons N(Beta) : 36.000006719750 electrons N(Total) : 72.000013439500 electrons E(X) : -62.862069521169 Eh E(C) : -2.433196175724 Eh E(XC) : -65.295265696893 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0633e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3579e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.4727e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3751e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0086e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0226e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 10 sec Finished LeanSCF after 10.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016883373 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.115751578892 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) XC gradient ... done ( 4.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000388938 -0.000081487 0.000004682 2 C : -0.000272375 -0.000072926 0.000003008 3 C : -0.000128860 -0.000358470 0.000027011 4 C : 0.000108322 -0.000343172 0.000027736 5 C : 0.000273809 -0.000038706 0.000005302 6 C : 0.000390871 0.000005821 0.000004228 7 O : 0.000321830 0.000127007 -0.000006034 8 C : 0.000079565 0.000245027 -0.000020660 9 C : -0.000222598 0.000201553 -0.000019593 10 O : -0.000211055 0.000332335 -0.000031223 11 H : -0.000076995 -0.000001136 -0.000000204 12 H : -0.000046082 -0.000114383 0.000008731 13 H : 0.000040074 -0.000123086 0.000010059 14 H : 0.000111660 -0.000001469 0.000001508 15 H : 0.000054390 0.000119244 -0.000009643 16 H : -0.000033617 0.000103848 -0.000004909 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 ... 0.0011205792 RMS gradient ... 0.0001617417 MAX gradient ... 0.0003908715 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.001009839 0.000031853 0.000414115 2 C : -0.001413251 0.000169566 0.000111176 3 C : 0.000068632 -0.000124753 -0.000084503 4 C : -0.000371294 -0.000063168 0.000081168 5 C : 0.000105706 0.000353899 -0.000045013 6 C : 0.000515179 -0.000032852 0.000259571 7 O : -0.000408653 -0.000204833 -0.000065520 8 C : 0.000166112 0.000290680 -0.000223216 9 C : 0.000028428 -0.000247517 -0.000084322 10 O : 0.000276237 0.000039204 -0.000617525 11 H : 0.000577568 -0.000132734 -0.000193417 12 H : -0.000201505 0.000071485 -0.000050269 13 H : 0.000139103 0.000063279 -0.000047344 14 H : -0.000157844 -0.000003580 -0.000068851 15 H : -0.000080291 0.000071748 0.000057777 16 H : -0.000253968 -0.000282278 0.000556172 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000780454 -0.0001190389 0.0000941704 Norm of the Cartesian gradient ... 0.0023964379 RMS gradient ... 0.0003458960 MAX gradient ... 0.0014132506 ------- TIMINGS ------- Total SCF gradient time .... 5.533 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.200 sec ( 3.6%) RI-J Coulomb gradient .... 1.078 sec ( 19.5%) XC gradient .... 4.224 sec ( 76.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.115751579 Eh Current gradient norm .... 0.002396438 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.992424980 Lowest eigenvalues of augmented Hessian: -0.000097300 0.005166924 0.014062582 0.016874052 0.023039372 Length of the computed step .... 0.123789892 The final length of the internal step .... 0.123789892 Converting the step to Cartesian space: Initial RMS(Int)= 0.0146911573 Transforming coordinates: Iter 0: RMS(Cart)= 0.0170341685 RMS(Int)= 1.2911041092 Iter 5: RMS(Cart)= 0.0000000363 RMS(Int)= 0.0000000295 done Storing new coordinates .... done The predicted energy change is .... -0.000049395 Previously predicted energy change .... -0.000095966 Actually observed energy change .... -0.000133891 Ratio of predicted to observed change .... 1.395200200 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001338911 0.0000050000 NO RMS gradient 0.0002824470 0.0001000000 NO MAX gradient 0.0015751409 0.0003000000 NO RMS step 0.0146911573 0.0020000000 NO MAX step 0.0877921608 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.17 Max(Dihed) 5.03 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3486 -0.001575 0.0008 1.3493 2. B(C 2,C 1) 1.4040 -0.000266 0.0003 1.4043 3. B(C 3,C 2) 1.4000 -0.000038 0.0004 1.4004 4. B(C 4,C 3) 1.4090 0.000284 -0.0003 1.4087 5. B(C 5,C 4) 1.4755 -0.000074 0.0001 1.4756 6. B(O 6,C 5) 1.2228 -0.000375 0.0002 1.2230 7. B(C 7,C 4) 1.4155 0.000040 0.0001 1.4157 8. B(C 8,C 7) 1.3890 -0.000010 0.0002 1.3891 9. B(C 8,C 1) 1.4264 -0.000201 0.0004 1.4268 10. B(O 9,C 8) 1.3710 -0.000193 -0.0011 1.3699 11. B(H 10,O 0) 0.9811 -0.000310 0.0001 0.9812 12. B(H 11,C 2) 1.0994 0.000023 -0.0000 1.0994 13. B(H 12,C 3) 1.1017 0.000026 -0.0001 1.1016 14. B(H 13,C 5) 1.1328 -0.000079 0.0001 1.1329 15. B(H 14,C 7) 1.1025 0.000024 0.0000 1.1026 16. B(H 15,O 9) 0.9740 -0.000353 0.0002 0.9742 17. A(C 1,O 0,H 10) 106.39 -0.000928 0.11 106.50 18. A(O 0,C 1,C 2) 121.00 0.000106 -0.06 120.95 19. A(C 2,C 1,C 8) 119.71 0.000130 -0.05 119.66 20. A(O 0,C 1,C 8) 119.29 -0.000236 0.11 119.40 21. A(C 1,C 2,C 3) 119.68 -0.000226 0.08 119.75 22. A(C 3,C 2,H 11) 122.04 0.000337 -0.17 121.87 23. A(C 1,C 2,H 11) 118.28 -0.000110 0.10 118.38 24. A(C 2,C 3,C 4) 120.63 0.000141 -0.06 120.57 25. A(C 4,C 3,H 12) 119.20 -0.000227 0.11 119.30 26. A(C 2,C 3,H 12) 120.17 0.000086 -0.05 120.12 27. A(C 5,C 4,C 7) 119.42 0.000189 -0.08 119.33 28. A(C 3,C 4,C 7) 119.84 0.000012 0.02 119.86 29. A(C 3,C 4,C 5) 120.75 -0.000201 0.06 120.81 30. A(O 6,C 5,H 13) 121.23 0.000298 -0.10 121.13 31. A(C 4,C 5,O 6) 124.83 -0.000300 -0.03 124.79 32. A(C 4,C 5,H 13) 113.94 0.000002 0.17 114.11 33. A(C 8,C 7,H 14) 122.11 0.000073 0.10 122.20 34. A(C 4,C 7,H 14) 118.22 0.000282 -0.12 118.10 35. A(C 4,C 7,C 8) 119.67 -0.000354 0.03 119.70 36. A(C 7,C 8,O 9) 125.75 0.000081 0.01 125.76 37. A(C 1,C 8,O 9) 113.78 -0.000378 0.00 113.78 38. A(C 1,C 8,C 7) 120.47 0.000297 -0.01 120.46 39. A(C 8,O 9,H 15) 109.76 0.000068 0.07 109.83 40. D(C 2,C 1,O 0,H 10) -179.91 0.000152 -0.10 -180.01 41. D(C 8,C 1,O 0,H 10) 0.22 0.000207 -0.30 -0.08 42. D(H 11,C 2,C 1,C 8) -179.85 0.000033 0.03 -179.82 43. D(C 3,C 2,C 1,O 0) -179.45 0.000117 -0.39 -179.83 44. D(H 11,C 2,C 1,O 0) 0.29 0.000089 -0.17 0.12 45. D(C 3,C 2,C 1,C 8) 0.42 0.000061 -0.19 0.23 46. D(C 4,C 3,C 2,C 1) -0.07 -0.000001 0.02 -0.05 47. D(H 12,C 3,C 2,H 11) 0.17 0.000020 -0.14 0.04 48. D(C 4,C 3,C 2,H 11) -179.79 0.000030 -0.21 -180.00 49. D(H 12,C 3,C 2,C 1) 179.90 -0.000011 0.09 179.99 50. D(C 7,C 4,C 3,C 2) -0.23 -0.000040 0.18 -0.05 51. D(C 5,C 4,C 3,H 12) -0.20 -0.000036 0.01 -0.19 52. D(C 7,C 4,C 3,H 12) 179.80 -0.000031 0.10 179.91 53. D(C 5,C 4,C 3,C 2) 179.77 -0.000046 0.08 179.85 54. D(H 13,C 5,C 4,C 7) -179.86 0.000065 -0.07 -179.93 55. D(H 13,C 5,C 4,C 3) 0.14 0.000071 0.03 0.17 56. D(O 6,C 5,C 4,C 7) 0.05 -0.000080 -0.13 -0.07 57. D(O 6,C 5,C 4,C 3) -179.95 -0.000075 -0.03 -179.98 58. D(H 14,C 7,C 4,C 5) 0.09 -0.000026 -0.03 0.06 59. D(H 14,C 7,C 4,C 3) -179.91 -0.000031 -0.13 -180.04 60. D(C 8,C 7,C 4,C 5) -179.83 0.000024 -0.10 -179.93 61. D(C 8,C 7,C 4,C 3) 0.17 0.000019 -0.19 -0.02 62. D(O 9,C 8,C 7,H 14) 0.25 -0.000043 -0.22 0.03 63. D(O 9,C 8,C 7,C 4) -179.83 -0.000095 -0.15 -179.99 64. D(C 1,C 8,C 7,H 14) -179.74 0.000094 -0.04 -179.78 65. D(C 1,C 8,C 7,C 4) 0.18 0.000042 0.02 0.20 66. D(O 9,C 8,C 1,C 2) 179.54 0.000037 0.31 179.85 67. D(O 9,C 8,C 1,O 0) -0.60 -0.000018 0.51 -0.09 68. D(C 7,C 8,C 1,C 2) -0.47 -0.000085 0.16 -0.31 69. D(C 7,C 8,C 1,O 0) 179.39 -0.000139 0.36 179.75 70. D(H 15,O 9,C 8,C 1) 174.12 -0.000557 4.87 178.99 71. D(H 15,O 9,C 8,C 7) -5.86 -0.000428 5.03 -0.83 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.280 %) Internal coordinates : 0.000 s ( 1.746 %) B/P matrices and projection : 0.001 s (27.347 %) Hessian update/contruction : 0.000 s (12.917 %) Making the step : 0.001 s (22.886 %) Converting the step to Cartesian: 0.000 s ( 3.491 %) Storing new data : 0.000 s ( 2.095 %) Checking convergence : 0.000 s ( 3.220 %) Final printing : 0.001 s (24.942 %) Total time : 0.003 s Time for energy+gradient : 17.139 s Time for complete geometry iter : 17.169 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.900781 -0.516262 0.018303 C -1.555114 -0.417015 0.018449 C -0.746585 -1.561492 0.110193 C 0.647537 -1.429155 0.111718 C 1.246695 -0.157411 0.020879 C 2.715128 -0.011746 0.025359 O 3.310721 1.053821 -0.049340 C 0.435332 0.998788 -0.074083 C -0.947871 0.870504 -0.077413 O -1.847115 1.900266 -0.164041 H -3.247722 0.398771 -0.053082 H -1.236568 -2.543207 0.180046 H 1.287678 -2.322843 0.183614 H 3.277023 -0.992379 0.103245 H 0.934675 1.979352 -0.143204 H -1.373034 2.750011 -0.210642 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.481682 -0.975595 0.034588 1 C 6.0000 0 12.011 -2.938739 -0.788044 0.034864 2 C 6.0000 0 12.011 -1.410842 -2.950793 0.208235 3 C 6.0000 0 12.011 1.223667 -2.700712 0.211116 4 C 6.0000 0 12.011 2.355911 -0.297463 0.039455 5 C 6.0000 0 12.011 5.130848 -0.022196 0.047921 6 O 8.0000 0 15.999 6.256357 1.991433 -0.093239 7 C 6.0000 0 12.011 0.822659 1.887435 -0.139997 8 C 6.0000 0 12.011 -1.791216 1.645014 -0.146289 9 O 8.0000 0 15.999 -3.490542 3.590982 -0.309992 10 H 1.0000 0 1.008 -6.137305 0.753568 -0.100310 11 H 1.0000 0 1.008 -2.336774 -4.805966 0.340238 12 H 1.0000 0 1.008 2.433359 -4.389538 0.346980 13 H 1.0000 0 1.008 6.192676 -1.875325 0.195105 14 H 1.0000 0 1.008 1.766280 3.740433 -0.270617 15 H 1.0000 0 1.008 -2.594659 5.196767 -0.398055 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.349322397524 0.00000000 0.00000000 C 2 1 0 1.404266360403 120.94846667 0.00000000 C 3 2 1 1.400389767473 119.75170447 180.17009288 C 4 3 2 1.408749977191 120.57378491 359.94786757 C 5 4 3 1.475647040582 120.80710279 179.84913301 O 6 5 4 1.223005836230 124.78027904 180.02379908 C 5 4 3 1.415669888282 119.85807463 359.94419664 C 8 5 4 1.389142781543 119.69734113 0.00000000 O 9 8 5 1.369873995215 125.75839595 180.01993493 H 1 2 3 0.981198161549 106.50177057 179.98465822 H 3 2 1 1.099421184915 118.37839705 0.12234650 H 4 3 2 1.101647927313 120.12480428 179.98896318 H 6 5 4 1.132888113126 114.09951568 0.16827562 H 8 5 4 1.102555143933 118.09841686 179.96603295 H 10 9 8 0.974161698210 109.83279115 359.16475882 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.549849797687 0.00000000 0.00000000 C 2 1 0 2.653678840240 120.94846667 0.00000000 C 3 2 1 2.646353141271 119.75170447 180.17009288 C 4 3 2 2.662151648059 120.57378491 359.94786757 C 5 4 3 2.788568777031 120.80710279 179.84913301 O 6 5 4 2.311146090663 124.78027904 180.02379908 C 5 4 3 2.675228384892 119.85807463 359.94419664 C 8 5 4 2.625099418030 119.69734113 0.00000000 O 9 8 5 2.588686688937 125.75839595 180.01993493 H 1 2 3 1.854195808435 106.50177057 179.98465822 H 3 2 1 2.077604945320 118.37839705 0.12234650 H 4 3 2 2.081812878624 120.12480428 179.98896318 H 6 5 4 2.140848274182 114.09951568 0.16827562 H 8 5 4 2.083527269579 118.09841686 179.96603295 H 10 9 8 1.840898819772 109.83279115 359.16475882 ------------------------------------------------------------------------------ ___ / \ - 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2786 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7468 la=0 lb=0: 813 shell pairs la=1 lb=0: 996 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 369 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.19 MB left = 4088.81 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.846568143352 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.292e-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 ... 0.004 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 ... 79633 Total number of batches ... 1252 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 Grids setup in 0.7 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: 33.2 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 11.9 MB ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.0980599443152528 0.00e+00 1.59e-04 1.01e-02 2.05e-02 0.700 1.0 2 -495.0983087378179448 -2.49e-04 1.40e-04 8.97e-03 1.49e-02 0.700 0.8 ***Turning on AO-DIIS*** 3 -495.0984945056458741 -1.86e-04 1.07e-04 6.51e-03 1.04e-02 0.700 0.8 4 -495.0986243292849736 -1.30e-04 2.61e-04 1.55e-02 7.31e-03 0.000 0.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -495.0989251640406223 -3.01e-04 9.57e-06 3.38e-04 1.28e-04 0.8 *** Restarting incremental Fock matrix formation *** 6 -495.0989253334664113 -1.69e-07 9.35e-06 3.14e-04 5.52e-05 1.0 7 -495.0989253599717017 -2.65e-08 5.38e-06 1.25e-04 4.05e-05 0.7 8 -495.0989253720162537 -1.20e-08 4.83e-06 1.43e-04 3.37e-05 0.7 9 -495.0989253853410332 -1.33e-08 3.27e-06 8.42e-05 1.69e-05 0.7 10 -495.0989253805561816 4.78e-09 2.84e-06 8.63e-05 1.93e-05 0.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09892539203696 Eh -13472.32668 eV Components: Nuclear Repulsion : 487.84656814335227 Eh 13274.98001 eV Electronic Energy : -982.94549353538923 Eh -26747.30669 eV One Electron Energy: -1641.79120224286180 Eh -44675.40987 eV Two Electron Energy: 658.84570870747257 Eh 17928.10318 eV Virial components: Potential Energy : -985.76633206404438 Eh -26824.06560 eV Kinetic Energy : 490.66740667200742 Eh 13351.73892 eV Virial Ratio : 2.00903161420500 DFT components: N(Alpha) : 36.000004737070 electrons N(Beta) : 36.000004737070 electrons N(Total) : 72.000009474139 electrons E(X) : -62.861192221974 Eh E(C) : -2.433117090876 Eh E(XC) : -65.294309312850 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.7849e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.6322e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.8433e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2787e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9258e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.6472e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 8 sec Finished LeanSCF after 8.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016880978 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.115806370324 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) XC gradient ... done ( 4.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000388987 -0.000081713 0.000003765 2 C : -0.000272604 -0.000072722 0.000003336 3 C : -0.000128699 -0.000358406 0.000025863 4 C : 0.000108186 -0.000343567 0.000026550 5 C : 0.000273700 -0.000038944 0.000005105 6 C : 0.000390891 0.000005946 0.000003306 7 O : 0.000321521 0.000127249 -0.000006440 8 C : 0.000079600 0.000244943 -0.000018380 9 C : -0.000222624 0.000201911 -0.000017708 10 O : -0.000210898 0.000332859 -0.000027720 11 H : -0.000076995 -0.000001311 -0.000000357 12 H : -0.000045992 -0.000114461 0.000008240 13 H : 0.000039982 -0.000123195 0.000009531 14 H : 0.000111606 -0.000001378 0.000001175 15 H : 0.000054765 0.000119042 -0.000008612 16 H : -0.000033452 0.000103746 -0.000007652 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 ... 0.0011205959 RMS gradient ... 0.0001617441 MAX gradient ... 0.0003908914 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000538346 -0.000304694 0.000080572 2 C : -0.001370382 0.000451952 0.000134526 3 C : -0.000133274 -0.000080542 -0.000021845 4 C : 0.000126289 -0.000172318 0.000106749 5 C : -0.000093071 0.000266208 -0.000181348 6 C : 0.000202704 -0.000223520 0.000363833 7 O : -0.000293956 -0.000111832 -0.000103015 8 C : 0.000091244 0.000536164 -0.000016547 9 C : -0.000110196 0.000216875 -0.000288227 10 O : 0.000633543 -0.000554135 -0.000019446 11 H : 0.000315261 0.000041639 -0.000002799 12 H : 0.000032013 -0.000024258 -0.000053151 13 H : 0.000046777 0.000017941 -0.000040823 14 H : 0.000137196 0.000033702 -0.000099377 15 H : 0.000080551 -0.000004720 0.000054104 16 H : -0.000203044 -0.000088462 0.000086795 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000652435 -0.0000955582 0.0001091076 Norm of the Cartesian gradient ... 0.0020902947 RMS gradient ... 0.0003017081 MAX gradient ... 0.0013703816 ------- TIMINGS ------- Total SCF gradient time .... 5.734 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.203 sec ( 3.5%) RI-J Coulomb gradient .... 1.087 sec ( 19.0%) XC gradient .... 4.412 sec ( 76.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.115806370 Eh Current gradient norm .... 0.002090295 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999797351 Lowest eigenvalues of augmented Hessian: -0.000008829 0.004869432 0.014062351 0.016609189 0.023028268 Length of the computed step .... 0.020135077 The final length of the internal step .... 0.020135077 Converting the step to Cartesian space: Initial RMS(Int)= 0.0023895940 Transforming coordinates: Iter 0: RMS(Cart)= 0.0027079468 RMS(Int)= 0.7456530942 done Storing new coordinates .... done The predicted energy change is .... -0.000004416 Previously predicted energy change .... -0.000049395 Actually observed energy change .... -0.000054791 Ratio of predicted to observed change .... 1.109242731 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000547914 0.0000050000 NO RMS gradient 0.0001999897 0.0001000000 NO MAX gradient 0.0008321270 0.0003000000 NO RMS step 0.0023895940 0.0020000000 NO MAX step 0.0138318315 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.08 Max(Dihed) 0.79 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3493 -0.000832 0.0007 1.3500 2. B(C 2,C 1) 1.4043 0.000124 -0.0001 1.4042 3. B(C 3,C 2) 1.4004 0.000193 -0.0001 1.4003 4. B(C 4,C 3) 1.4087 0.000162 -0.0002 1.4086 5. B(C 5,C 4) 1.4756 0.000016 -0.0000 1.4756 6. B(O 6,C 5) 1.2230 -0.000236 0.0001 1.2231 7. B(C 7,C 4) 1.4157 0.000131 -0.0001 1.4156 8. B(C 8,C 7) 1.3891 0.000134 -0.0001 1.3890 9. B(C 8,C 1) 1.4268 0.000103 -0.0000 1.4267 10. B(O 9,C 8) 1.3699 -0.000770 0.0006 1.3705 11. B(H 10,O 0) 0.9812 -0.000071 0.0000 0.9812 12. B(H 11,C 2) 1.0994 0.000004 -0.0000 1.0994 13. B(H 12,C 3) 1.1016 0.000010 -0.0000 1.1016 14. B(H 13,C 5) 1.1329 0.000033 0.0000 1.1329 15. B(H 14,C 7) 1.1026 0.000029 -0.0000 1.1025 16. B(H 15,O 9) 0.9742 -0.000179 0.0002 0.9743 17. A(C 1,O 0,H 10) 106.50 -0.000576 0.08 106.58 18. A(O 0,C 1,C 2) 120.95 -0.000046 -0.00 120.94 19. A(C 2,C 1,C 8) 119.66 -0.000166 0.02 119.68 20. A(O 0,C 1,C 8) 119.39 0.000212 -0.02 119.38 21. A(C 1,C 2,C 3) 119.75 -0.000016 0.01 119.76 22. A(C 3,C 2,H 11) 121.87 -0.000029 -0.01 121.86 23. A(C 1,C 2,H 11) 118.38 0.000045 0.00 118.38 24. A(C 2,C 3,C 4) 120.57 0.000026 -0.01 120.57 25. A(C 4,C 3,H 12) 119.30 -0.000063 0.02 119.32 26. A(C 2,C 3,H 12) 120.12 0.000038 -0.01 120.11 27. A(C 5,C 4,C 7) 119.33 0.000008 -0.01 119.32 28. A(C 3,C 4,C 7) 119.86 0.000110 -0.01 119.84 29. A(C 3,C 4,C 5) 120.81 -0.000118 0.02 120.83 30. A(O 6,C 5,H 13) 121.12 0.000061 -0.01 121.11 31. A(C 4,C 5,O 6) 124.78 -0.000415 0.06 124.84 32. A(C 4,C 5,H 13) 114.10 0.000354 -0.04 114.06 33. A(C 8,C 7,H 14) 122.20 0.000230 -0.02 122.18 34. A(C 4,C 7,H 14) 118.10 0.000069 -0.02 118.08 35. A(C 4,C 7,C 8) 119.70 -0.000300 0.05 119.74 36. A(C 7,C 8,O 9) 125.76 0.000071 -0.00 125.76 37. A(C 1,C 8,O 9) 113.78 -0.000417 0.05 113.83 38. A(C 1,C 8,C 7) 120.46 0.000346 -0.05 120.41 39. A(C 8,O 9,H 15) 109.83 0.000238 -0.05 109.79 40. D(C 2,C 1,O 0,H 10) 179.98 0.000006 -0.04 179.94 41. D(C 8,C 1,O 0,H 10) -0.08 -0.000008 -0.04 -0.11 42. D(H 11,C 2,C 1,C 8) -179.82 0.000052 -0.11 -179.92 43. D(C 3,C 2,C 1,O 0) -179.83 0.000042 -0.14 -179.97 44. D(H 11,C 2,C 1,O 0) 0.12 0.000038 -0.10 0.03 45. D(C 3,C 2,C 1,C 8) 0.23 0.000056 -0.14 0.09 46. D(C 4,C 3,C 2,C 1) -0.05 -0.000009 0.03 -0.02 47. D(H 12,C 3,C 2,H 11) 0.04 0.000002 -0.03 0.01 48. D(C 4,C 3,C 2,H 11) 180.00 -0.000005 -0.01 179.98 49. D(H 12,C 3,C 2,C 1) 179.99 -0.000002 0.01 180.00 50. D(C 7,C 4,C 3,C 2) -0.06 -0.000019 0.05 -0.00 51. D(C 5,C 4,C 3,H 12) -0.19 -0.000043 0.09 -0.10 52. D(C 7,C 4,C 3,H 12) 179.90 -0.000026 0.06 179.97 53. D(C 5,C 4,C 3,C 2) 179.85 -0.000036 0.08 179.93 54. D(H 13,C 5,C 4,C 7) -179.93 0.000089 -0.04 -179.96 55. D(H 13,C 5,C 4,C 3) 0.17 0.000107 -0.07 0.10 56. D(O 6,C 5,C 4,C 7) -0.07 -0.000115 0.06 -0.01 57. D(O 6,C 5,C 4,C 3) -179.98 -0.000098 0.03 -179.94 58. D(H 14,C 7,C 4,C 5) 0.06 -0.000005 -0.00 0.06 59. D(H 14,C 7,C 4,C 3) 179.97 -0.000022 0.02 179.99 60. D(C 8,C 7,C 4,C 5) -179.93 0.000015 -0.04 -179.96 61. D(C 8,C 7,C 4,C 3) -0.02 -0.000003 -0.01 -0.03 62. D(O 9,C 8,C 7,H 14) 0.03 -0.000011 -0.03 0.01 63. D(O 9,C 8,C 7,C 4) -179.98 -0.000032 0.01 -179.97 64. D(C 1,C 8,C 7,H 14) -179.78 0.000072 -0.14 -179.93 65. D(C 1,C 8,C 7,C 4) 0.20 0.000052 -0.11 0.09 66. D(O 9,C 8,C 1,C 2) 179.85 -0.000006 0.07 179.92 67. D(O 9,C 8,C 1,O 0) -0.09 0.000008 0.06 -0.02 68. D(C 7,C 8,C 1,C 2) -0.31 -0.000079 0.19 -0.12 69. D(C 7,C 8,C 1,O 0) 179.75 -0.000065 0.18 179.93 70. D(H 15,O 9,C 8,C 1) 178.99 -0.000111 0.79 179.79 71. D(H 15,O 9,C 8,C 7) -0.84 -0.000033 0.68 -0.16 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.339 %) Internal coordinates : 0.000 s ( 1.721 %) B/P matrices and projection : 0.001 s (27.621 %) Hessian update/contruction : 0.000 s (12.777 %) Making the step : 0.001 s (23.757 %) Converting the step to Cartesian: 0.000 s ( 2.907 %) Storing new data : 0.000 s ( 2.028 %) Checking convergence : 0.000 s ( 3.175 %) Final printing : 0.001 s (24.675 %) Total time : 0.003 s Time for energy+gradient : 15.685 s Time for complete geometry iter : 15.714 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.901136 -0.516651 0.016031 C -1.554790 -0.417059 0.018747 C -0.746293 -1.561461 0.110600 C 0.647746 -1.429270 0.112007 C 1.246765 -0.157607 0.021492 C 2.715124 -0.011381 0.024055 O 3.311363 1.053985 -0.049892 C 0.435068 0.998410 -0.071920 C -0.948096 0.870896 -0.074289 O -1.847213 1.901658 -0.159733 H -3.249412 0.398018 -0.054135 H -1.236188 -2.543246 0.180013 H 1.287608 -2.323155 0.183782 H 3.276741 -0.992230 0.101504 H 0.934472 1.978911 -0.141259 H -1.371760 2.750183 -0.217001 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.482353 -0.976330 0.030293 1 C 6.0000 0 12.011 -2.938128 -0.788127 0.035426 2 C 6.0000 0 12.011 -1.410289 -2.950734 0.209005 3 C 6.0000 0 12.011 1.224063 -2.700930 0.211662 4 C 6.0000 0 12.011 2.356045 -0.297833 0.040614 5 C 6.0000 0 12.011 5.130841 -0.021507 0.045457 6 O 8.0000 0 15.999 6.257569 1.991743 -0.094282 7 C 6.0000 0 12.011 0.822159 1.886722 -0.135910 8 C 6.0000 0 12.011 -1.791642 1.645754 -0.140385 9 O 8.0000 0 15.999 -3.490727 3.593613 -0.301851 10 H 1.0000 0 1.008 -6.140500 0.752145 -0.102301 11 H 1.0000 0 1.008 -2.336057 -4.806038 0.340174 12 H 1.0000 0 1.008 2.433227 -4.390127 0.347298 13 H 1.0000 0 1.008 6.192143 -1.875042 0.191814 14 H 1.0000 0 1.008 1.765897 3.739600 -0.266941 15 H 1.0000 0 1.008 -2.592250 5.197093 -0.410072 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.350027021230 0.00000000 0.00000000 C 2 1 0 1.404194736599 120.94482277 0.00000000 C 3 2 1 1.400293163254 119.75752695 180.03628576 C 4 3 2 1.408596871162 120.56533199 359.97437559 C 5 4 3 1.475624326268 120.83148817 179.92760215 O 6 5 4 1.223099851509 124.84030545 180.05743729 C 5 4 3 1.415610493766 119.84370044 0.00000000 C 8 5 4 1.389031232826 119.74324750 359.97218155 O 9 8 5 1.370468198947 125.75742068 180.03309450 H 1 2 3 0.981243987579 106.57939308 179.93946454 H 3 2 1 1.099416610286 118.38258832 0.02613689 H 4 3 2 1.101637628868 120.11253313 180.00230472 H 6 5 4 1.132905850562 114.05511063 0.10239481 H 8 5 4 1.102539980023 118.07699735 179.99156669 H 10 9 8 0.974336040691 109.78711999 359.84138046 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.551181343519 0.00000000 0.00000000 C 2 1 0 2.653543490867 120.94482277 0.00000000 C 3 2 1 2.646170585753 119.75752695 180.03628576 C 4 3 2 2.661862319594 120.56533199 359.97437559 C 5 4 3 2.788525853199 120.83148817 179.92760215 O 6 5 4 2.311323753791 124.84030545 180.05743729 C 5 4 3 2.675116145523 119.84370044 0.00000000 C 8 5 4 2.624888621505 119.74324750 359.97218155 O 9 8 5 2.589809571257 125.75742068 180.03309450 H 1 2 3 1.854282407082 106.57939308 179.93946454 H 3 2 1 2.077596300524 118.38258832 0.02613689 H 4 3 2 2.081793417382 120.11253313 180.00230472 H 6 5 4 2.140881793080 114.05511063 0.10239481 H 8 5 4 2.083498613942 118.07699735 179.99156669 H 10 9 8 1.841228279314 109.78711999 359.84138046 ------------------------------------------------------------------------------ ___ / \ - 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2786 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7468 la=0 lb=0: 813 shell pairs la=1 lb=0: 996 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 369 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.19 MB left = 4088.81 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.794486797505 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.288e-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 ... 0.004 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 ... 79630 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 Grids setup in 0.7 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: 33.2 MB Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 11.9 MB ----------------------------------------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 -495.0989087170556218 0.00e+00 1.40e-04 5.08e-03 2.01e-04 1.0 *** Restarting incremental Fock matrix formation *** 2 -495.0989311347248645 -2.24e-05 4.59e-05 1.48e-03 1.67e-04 1.0 3 -495.0989323456064426 -1.21e-06 2.47e-05 5.42e-04 9.33e-05 0.8 4 -495.0989318062856341 5.39e-07 2.04e-05 5.22e-04 1.60e-04 0.8 5 -495.0989325812010406 -7.75e-07 6.63e-06 1.29e-04 2.54e-05 0.8 6 -495.0989324981473487 8.31e-08 4.76e-06 8.77e-05 5.11e-05 0.7 7 -495.0989326010358695 -1.03e-07 1.23e-06 2.37e-05 3.96e-06 0.8 8 -495.0989325994096930 1.63e-09 7.88e-07 1.74e-05 9.10e-06 0.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09893260346786 Eh -13472.32688 eV Components: Nuclear Repulsion : 487.79448679750470 Eh 13273.56280 eV Electronic Energy : -982.89341940097256 Eh -26745.88968 eV One Electron Energy: -1641.68752626030368 Eh -44672.58870 eV Two Electron Energy: 658.79410685933112 Eh 17926.69902 eV Virial components: Potential Energy : -985.76365391127558 Eh -26823.99273 eV Kinetic Energy : 490.66472130780772 Eh 13351.66585 eV Virial Ratio : 2.00903715124218 DFT components: N(Alpha) : 36.000004318802 electrons N(Beta) : 36.000004318802 electrons N(Total) : 72.000008637604 electrons E(X) : -62.860565613710 Eh E(C) : -2.433047836895 Eh E(XC) : -65.293613450605 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.6262e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7377e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.8807e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9944e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.1024e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9777e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 7 sec Finished LeanSCF after 7.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016879614 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.115812217373 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) XC gradient ... done ( 4.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 O : -0.000389039 -0.000081845 0.000003250 2 C : -0.000272505 -0.000072784 0.000003302 3 C : -0.000128593 -0.000358316 0.000025781 4 C : 0.000108134 -0.000343477 0.000026514 5 C : 0.000273549 -0.000039023 0.000005112 6 C : 0.000390892 0.000006043 0.000002936 7 O : 0.000321540 0.000127211 -0.000006625 8 C : 0.000079417 0.000244752 -0.000017882 9 C : -0.000222620 0.000202050 -0.000017194 10 O : -0.000210624 0.000333106 -0.000027016 11 H : -0.000077002 -0.000001345 -0.000000461 12 H : -0.000045981 -0.000114467 0.000008198 13 H : 0.000039961 -0.000123193 0.000009514 14 H : 0.000111623 -0.000001363 0.000001069 15 H : 0.000054746 0.000119036 -0.000008498 16 H : -0.000033500 0.000103617 -0.000008001 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 ... 0.0011204421 RMS gradient ... 0.0001617219 MAX gradient ... 0.0003908917 ------------------ CARTESIAN GRADIENT ------------------ 1 O : 0.000108028 -0.000216987 -0.000009119 2 C : -0.000590710 0.000180399 0.000056276 3 C : -0.000042271 -0.000035274 -0.000006734 4 C : 0.000085957 -0.000070502 0.000054595 5 C : -0.000091707 0.000051287 -0.000088762 6 C : 0.000006682 -0.000157823 0.000133160 7 O : -0.000070269 0.000001177 -0.000030387 8 C : -0.000009545 0.000308649 0.000007808 9 C : 0.000125615 0.000073014 -0.000095052 10 O : 0.000237128 -0.000236297 0.000003090 11 H : 0.000114006 0.000092362 0.000024206 12 H : 0.000049058 -0.000030377 -0.000020376 13 H : 0.000022470 0.000011296 -0.000019581 14 H : 0.000110300 0.000030121 -0.000035434 15 H : 0.000060535 -0.000032044 0.000020139 16 H : -0.000115280 0.000031001 0.000006170 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000681307 -0.0000902255 0.0001176094 Norm of the Cartesian gradient ... 0.0009097217 RMS gradient ... 0.0001313070 MAX gradient ... 0.0005907096 ------- TIMINGS ------- Total SCF gradient time .... 5.606 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.204 sec ( 3.6%) RI-J Coulomb gradient .... 1.115 sec ( 19.9%) XC gradient .... 4.256 sec ( 75.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 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 .... 16 Number of internal coordinates .... 71 Current Energy .... -495.115812217 Eh Current gradient norm .... 0.000909722 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999978180 Lowest eigenvalues of augmented Hessian: -0.000002401 0.005034638 0.014065994 0.016866160 0.022666368 Length of the computed step .... 0.006606116 The final length of the internal step .... 0.006606116 Converting the step to Cartesian space: Initial RMS(Int)= 0.0007840017 Transforming coordinates: Iter 0: RMS(Cart)= 0.0011580319 RMS(Int)= 1.8262967405 done Storing new coordinates .... done The predicted energy change is .... -0.000001201 Previously predicted energy change .... -0.000004416 Actually observed energy change .... -0.000005847 Ratio of predicted to observed change .... 1.323989530 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000058470 0.0000050000 NO RMS gradient 0.0000864511 0.0001000000 YES MAX gradient 0.0002591405 0.0003000000 YES RMS step 0.0007840017 0.0020000000 YES MAX step 0.0030769422 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.06 Max(Dihed) 0.18 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3500 -0.000212 0.0003 1.3504 2. B(C 2,C 1) 1.4042 0.000122 -0.0001 1.4041 3. B(C 3,C 2) 1.4003 0.000090 -0.0001 1.4002 4. B(C 4,C 3) 1.4086 0.000033 -0.0000 1.4085 5. B(C 5,C 4) 1.4756 0.000034 -0.0001 1.4756 6. B(O 6,C 5) 1.2231 -0.000033 -0.0000 1.2231 7. B(C 7,C 4) 1.4156 0.000083 -0.0001 1.4155 8. B(C 8,C 7) 1.3890 0.000036 -0.0001 1.3890 9. B(C 8,C 1) 1.4267 0.000140 -0.0001 1.4266 10. B(O 9,C 8) 1.3705 -0.000235 0.0003 1.3708 11. B(H 10,O 0) 0.9812 0.000046 -0.0001 0.9811 12. B(H 11,C 2) 1.0994 0.000004 -0.0000 1.0994 13. B(H 12,C 3) 1.1016 0.000002 0.0000 1.1016 14. B(H 13,C 5) 1.1329 0.000028 -0.0000 1.1329 15. B(H 14,C 7) 1.1025 -0.000002 0.0000 1.1026 16. B(H 15,O 9) 0.9743 -0.000028 0.0000 0.9744 17. A(C 1,O 0,H 10) 106.58 -0.000259 0.06 106.64 18. A(O 0,C 1,C 2) 120.94 0.000013 -0.01 120.94 19. A(C 2,C 1,C 8) 119.68 -0.000119 0.03 119.70 20. A(O 0,C 1,C 8) 119.38 0.000106 -0.02 119.36 21. A(C 1,C 2,C 3) 119.76 0.000005 -0.00 119.76 22. A(C 3,C 2,H 11) 121.86 -0.000060 0.01 121.87 23. A(C 1,C 2,H 11) 118.38 0.000054 -0.01 118.37 24. A(C 2,C 3,C 4) 120.57 0.000011 -0.00 120.56 25. A(C 4,C 3,H 12) 119.32 -0.000030 0.01 119.33 26. A(C 2,C 3,H 12) 120.11 0.000020 -0.01 120.11 27. A(C 5,C 4,C 7) 119.32 -0.000033 0.00 119.33 28. A(C 3,C 4,C 7) 119.84 0.000079 -0.02 119.83 29. A(C 3,C 4,C 5) 120.83 -0.000046 0.01 120.84 30. A(O 6,C 5,H 13) 121.10 -0.000031 0.01 121.11 31. A(C 4,C 5,O 6) 124.84 -0.000174 0.05 124.89 32. A(C 4,C 5,H 13) 114.06 0.000205 -0.05 114.00 33. A(C 8,C 7,H 14) 122.18 0.000146 -0.03 122.14 34. A(C 4,C 7,H 14) 118.08 -0.000001 -0.00 118.08 35. A(C 4,C 7,C 8) 119.74 -0.000145 0.04 119.78 36. A(C 7,C 8,O 9) 125.76 0.000072 -0.01 125.75 37. A(C 1,C 8,O 9) 113.83 -0.000241 0.05 113.88 38. A(C 1,C 8,C 7) 120.41 0.000168 -0.04 120.37 39. A(C 8,O 9,H 15) 109.79 0.000211 -0.06 109.73 40. D(C 2,C 1,O 0,H 10) 179.94 -0.000023 0.04 179.98 41. D(C 8,C 1,O 0,H 10) -0.11 -0.000035 0.07 -0.05 42. D(H 11,C 2,C 1,C 8) -179.92 0.000021 -0.07 -180.00 43. D(C 3,C 2,C 1,O 0) -179.96 0.000010 -0.05 -180.01 44. D(H 11,C 2,C 1,O 0) 0.03 0.000010 -0.04 -0.02 45. D(C 3,C 2,C 1,C 8) 0.09 0.000021 -0.08 0.01 46. D(C 4,C 3,C 2,C 1) -0.03 -0.000005 0.02 -0.01 47. D(H 12,C 3,C 2,H 11) 0.01 0.000001 -0.01 0.00 48. D(C 4,C 3,C 2,H 11) 179.98 -0.000005 0.01 180.00 49. D(H 12,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00 50. D(C 7,C 4,C 3,C 2) -0.01 -0.000003 0.01 0.01 51. D(C 5,C 4,C 3,H 12) -0.10 -0.000020 0.07 -0.03 52. D(C 7,C 4,C 3,H 12) 179.97 -0.000009 0.03 180.00 53. D(C 5,C 4,C 3,C 2) 179.93 -0.000013 0.05 179.98 54. D(H 13,C 5,C 4,C 7) -179.96 0.000030 -0.03 -179.99 55. D(H 13,C 5,C 4,C 3) 0.10 0.000040 -0.06 0.04 56. D(O 6,C 5,C 4,C 7) -0.01 -0.000037 0.03 0.02 57. D(O 6,C 5,C 4,C 3) -179.94 -0.000027 -0.01 -179.95 58. D(H 14,C 7,C 4,C 5) 0.06 0.000005 -0.02 0.04 59. D(H 14,C 7,C 4,C 3) 179.99 -0.000005 0.02 180.01 60. D(C 8,C 7,C 4,C 5) -179.96 0.000004 -0.02 -179.98 61. D(C 8,C 7,C 4,C 3) -0.03 -0.000006 0.02 -0.01 62. D(O 9,C 8,C 7,H 14) 0.01 0.000004 -0.01 0.00 63. D(O 9,C 8,C 7,C 4) -179.97 0.000004 -0.01 -179.98 64. D(C 1,C 8,C 7,H 14) -179.93 0.000021 -0.08 -180.01 65. D(C 1,C 8,C 7,C 4) 0.09 0.000022 -0.08 0.01 66. D(O 9,C 8,C 1,C 2) 179.93 -0.000014 0.05 179.98 67. D(O 9,C 8,C 1,O 0) -0.02 -0.000003 0.02 0.00 68. D(C 7,C 8,C 1,C 2) -0.12 -0.000030 0.11 -0.01 69. D(C 7,C 8,C 1,O 0) 179.93 -0.000019 0.08 180.01 70. D(H 15,O 9,C 8,C 1) 179.79 -0.000015 0.18 179.96 71. D(H 15,O 9,C 8,C 7) -0.16 0.000002 0.11 -0.05 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.219 %) Internal coordinates : 0.000 s ( 2.216 %) B/P matrices and projection : 0.001 s (26.957 %) Hessian update/contruction : 0.000 s (13.368 %) Making the step : 0.001 s (23.375 %) Converting the step to Cartesian: 0.000 s ( 2.659 %) Storing new data : 0.000 s ( 1.994 %) Checking convergence : 0.000 s ( 3.619 %) Final printing : 0.001 s (24.557 %) Total time : 0.003 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 12 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.901107 -0.516925 0.014877 C -1.554445 -0.417131 0.018622 C -0.746054 -1.561417 0.110896 C 0.647893 -1.429232 0.112303 C 1.246837 -0.157587 0.021780 C 2.715112 -0.011057 0.023231 O 3.311932 1.053958 -0.050869 C 0.434785 0.998108 -0.071372 C -0.948367 0.871045 -0.073112 O -1.847214 1.902543 -0.158109 H -3.250413 0.397192 -0.055969 H -1.236161 -2.543073 0.180493 H 1.287639 -2.323170 0.184463 H 3.276076 -0.992237 0.101080 H 0.933887 1.978757 -0.141086 H -1.370400 2.750226 -0.217228 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.482297 -0.976847 0.028113 1 C 6.0000 0 12.011 -2.937475 -0.788263 0.035191 2 C 6.0000 0 12.011 -1.409837 -2.950650 0.209562 3 C 6.0000 0 12.011 1.224341 -2.700857 0.212222 4 C 6.0000 0 12.011 2.356181 -0.297796 0.041159 5 C 6.0000 0 12.011 5.130818 -0.020895 0.043901 6 O 8.0000 0 15.999 6.258644 1.991693 -0.096128 7 C 6.0000 0 12.011 0.821625 1.886150 -0.134873 8 C 6.0000 0 12.011 -1.792154 1.646037 -0.138161 9 O 8.0000 0 15.999 -3.490729 3.595286 -0.298782 10 H 1.0000 0 1.008 -6.142391 0.750585 -0.105767 11 H 1.0000 0 1.008 -2.336006 -4.805712 0.341082 12 H 1.0000 0 1.008 2.433286 -4.390156 0.348584 13 H 1.0000 0 1.008 6.190886 -1.875057 0.191013 14 H 1.0000 0 1.008 1.764790 3.739309 -0.266614 15 H 1.0000 0 1.008 -2.589681 5.197174 -0.410501 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.350359722857 0.00000000 0.00000000 C 2 1 0 1.404065711879 120.93912293 0.00000000 C 3 2 1 1.400201037266 119.75597653 179.98545048 C 4 3 2 1.408548734426 120.56299105 0.00000000 C 5 4 3 1.475569063350 120.84432877 179.97674689 O 6 5 4 1.223087505965 124.88698244 180.05157398 C 5 4 3 1.415533500983 119.82654887 0.00000000 C 8 5 4 1.388977613302 119.77935383 0.00000000 O 9 8 5 1.370817139179 125.74607087 180.02253283 H 1 2 3 0.981144761932 106.64202950 179.97570296 H 3 2 1 1.099408183334 118.37156938 0.00000000 H 4 3 2 1.101639108266 120.10516353 179.99957356 H 6 5 4 1.132896843383 114.00231320 0.03782580 H 8 5 4 1.102558610433 118.07572189 180.01201795 H 10 9 8 0.974377850150 109.72593153 359.95038333 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.551810058477 0.00000000 0.00000000 C 2 1 0 2.653299669480 120.93912293 0.00000000 C 3 2 1 2.645996492865 119.75597653 179.98545048 C 4 3 2 2.661771354346 120.56299105 0.00000000 C 5 4 3 2.788421421418 120.84432877 179.97674689 O 6 5 4 2.311300424095 124.88698244 180.05157398 C 5 4 3 2.674970650248 119.82654887 0.00000000 C 8 5 4 2.624787295289 119.77935383 0.00000000 O 9 8 5 2.590468972733 125.74607087 180.02253283 H 1 2 3 1.854094897782 106.64202950 179.97570296 H 3 2 1 2.077580375894 118.37156938 0.00000000 H 4 3 2 2.081796213040 120.10516353 179.99957356 H 6 5 4 2.140864771978 114.00231320 0.03782580 H 8 5 4 2.083533820315 118.07572189 180.01201795 H 10 9 8 1.841307287743 109.72593153 359.95038333 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 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 Atom 15H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 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 Atom 15H basis set group => 3 ------------------------------------------------------------------------------ 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 ... 16 Number of basis functions ... 170 Number of shells ... 78 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 ... 556 # of shells in Aux-J ... 180 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 = 78 => 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 ... 3081 Shell pairs after pre-screening ... 2786 Total number of primitive shell pairs ... 11473 Primitive shell pairs kept ... 7469 la=0 lb=0: 813 shell pairs la=1 lb=0: 996 shell pairs la=1 lb=1: 325 shell pairs la=2 lb=0: 369 shell pairs la=2 lb=1: 234 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 170 fit in memory :Max Core in MB = 4096.00 MB in use = 7.19 MB left = 4088.81 MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.774792321557 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.285e-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 ... 0.004 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 ... 79628 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 Grids setup in 0.7 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: 33.2 MB ------------------------------------------------------------------------------- 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 .... 556 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 72 Basis Dimension Dim .... 170 Nuclear Repulsion ENuc .... 487.7747923216 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 0.1 sec Maximum memory used throughout the entire GUESS-calculation: 11.9 MB ------------------------------------------------------------------------------------------- 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 -495.0989315422186223 0.00e+00 7.81e-05 2.15e-03 4.15e-05 1.0 *** Restarting incremental Fock matrix formation *** 2 -495.0989341927289047 -2.65e-06 2.09e-05 5.39e-04 3.56e-05 1.0 3 -495.0989343074308522 -1.15e-07 1.19e-05 2.38e-04 5.36e-05 0.8 4 -495.0989343015308464 5.90e-09 1.05e-05 2.47e-04 4.78e-05 0.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.09893437651255 Eh -13472.32692 eV Components: Nuclear Repulsion : 487.77479232155707 Eh 13273.02689 eV Electronic Energy : -982.87372669806962 Eh -26745.35381 eV One Electron Energy: -1641.64760150724851 Eh -44671.50229 eV Two Electron Energy: 658.77387480917889 Eh 17926.14848 eV Virial components: Potential Energy : -985.76318932646541 Eh -26823.98009 eV Kinetic Energy : 490.66425494995286 Eh 13351.65316 eV Virial Ratio : 2.00903811390747 DFT components: N(Alpha) : 36.000004149388 electrons N(Beta) : 36.000004149388 electrons N(Total) : 72.000008298776 electrons E(X) : -62.860475596505 Eh E(C) : -2.433026585743 Eh E(XC) : -65.293502182247 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.9000e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4702e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0531e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 5.1901e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.7845e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3727e-04 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.819129 -512.0945 1 2.0000 -18.805997 -511.7372 2 2.0000 -18.743070 -510.0249 3 2.0000 -9.974888 -271.4305 4 2.0000 -9.973794 -271.4007 5 2.0000 -9.969306 -271.2786 6 2.0000 -9.916487 -269.8413 7 2.0000 -9.916058 -269.8297 8 2.0000 -9.912272 -269.7266 9 2.0000 -9.908982 -269.6371 10 2.0000 -0.998460 -27.1695 11 2.0000 -0.969064 -26.3696 12 2.0000 -0.928633 -25.2694 13 2.0000 -0.779809 -21.2197 14 2.0000 -0.686708 -18.6863 15 2.0000 -0.680492 -18.5171 16 2.0000 -0.597159 -16.2495 17 2.0000 -0.583298 -15.8723 18 2.0000 -0.517780 -14.0895 19 2.0000 -0.505812 -13.7639 20 2.0000 -0.499008 -13.5787 21 2.0000 -0.443843 -12.0776 22 2.0000 -0.411446 -11.1960 23 2.0000 -0.401658 -10.9297 24 2.0000 -0.396587 -10.7917 25 2.0000 -0.389120 -10.5885 26 2.0000 -0.367505 -10.0003 27 2.0000 -0.352265 -9.5856 28 2.0000 -0.350163 -9.5284 29 2.0000 -0.339904 -9.2493 30 2.0000 -0.338826 -9.2199 31 2.0000 -0.312870 -8.5136 32 2.0000 -0.295142 -8.0312 33 2.0000 -0.229271 -6.2388 34 2.0000 -0.202197 -5.5021 35 2.0000 -0.202155 -5.5009 36 0.0000 -0.086392 -2.3509 37 0.0000 -0.042394 -1.1536 38 0.0000 -0.002098 -0.0571 39 0.0000 0.009683 0.2635 40 0.0000 0.044290 1.2052 41 0.0000 0.058109 1.5812 42 0.0000 0.071392 1.9427 43 0.0000 0.098516 2.6808 44 0.0000 0.114008 3.1023 45 0.0000 0.124990 3.4012 46 0.0000 0.149043 4.0557 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.131814 1 C : 0.089317 2 C : -0.047865 3 C : 0.004568 4 C : -0.023400 5 C : 0.124719 6 O : -0.184231 7 C : -0.078472 8 C : 0.123702 9 O : -0.200972 10 H : 0.182016 11 H : -0.002634 12 H : -0.006038 13 H : -0.023619 14 H : -0.017849 15 H : 0.192572 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.669229 s : 3.669229 pz : 1.768437 p : 4.448612 px : 1.282846 py : 1.397329 dz2 : 0.001967 d : 0.013973 dxz : 0.002528 dyz : 0.000846 dx2y2 : 0.005645 dxy : 0.002986 1 C s : 3.005302 s : 3.005302 pz : 0.994694 p : 2.833350 px : 0.803045 py : 1.035611 dz2 : 0.005245 d : 0.072031 dxz : 0.017944 dyz : 0.006168 dx2y2 : 0.022254 dxy : 0.020420 2 C s : 3.270923 s : 3.270923 pz : 1.037602 p : 2.747402 px : 0.863404 py : 0.846396 dz2 : 0.002359 d : 0.029540 dxz : 0.005375 dyz : 0.002984 dx2y2 : 0.007384 dxy : 0.011439 3 C s : 3.223261 s : 3.223261 pz : 0.980172 p : 2.740382 px : 0.875768 py : 0.884442 dz2 : 0.002250 d : 0.031789 dxz : 0.005818 dyz : 0.003553 dx2y2 : 0.009045 dxy : 0.011124 4 C s : 3.060489 s : 3.060489 pz : 1.033472 p : 2.925805 px : 0.941430 py : 0.950904 dz2 : 0.002926 d : 0.037105 dxz : 0.003840 dyz : 0.006936 dx2y2 : 0.012524 dxy : 0.010879 5 C s : 3.172117 s : 3.172117 pz : 0.813894 p : 2.622154 px : 0.926551 py : 0.881708 dz2 : 0.004106 d : 0.081011 dxz : 0.008277 dyz : 0.010976 dx2y2 : 0.032156 dxy : 0.025496 6 O s : 3.757622 s : 3.757622 pz : 1.306597 p : 4.409658 px : 1.683145 py : 1.419916 dz2 : 0.001832 d : 0.016952 dxz : 0.001372 dyz : 0.004022 dx2y2 : 0.004450 dxy : 0.005275 7 C s : 3.329622 s : 3.329622 pz : 1.017600 p : 2.718867 px : 0.876447 py : 0.824820 dz2 : 0.002425 d : 0.029983 dxz : 0.006394 dyz : 0.002805 dx2y2 : 0.010182 dxy : 0.008177 8 C s : 2.986274 s : 2.986274 pz : 1.050652 p : 2.820881 px : 0.840659 py : 0.929571 dz2 : 0.005280 d : 0.069143 dxz : 0.011511 dyz : 0.011147 dx2y2 : 0.017611 dxy : 0.023595 9 O s : 3.681524 s : 3.681524 pz : 1.820772 p : 4.506809 px : 1.520447 py : 1.165590 dz2 : 0.001837 d : 0.012639 dxz : 0.001943 dyz : 0.001023 dx2y2 : 0.002058 dxy : 0.005778 10 H s : 0.747837 s : 0.747837 pz : 0.017574 p : 0.070147 px : 0.016963 py : 0.035610 11 H s : 0.979997 s : 0.979997 pz : 0.005073 p : 0.022637 px : 0.005546 py : 0.012018 12 H s : 0.983358 s : 0.983358 pz : 0.004996 p : 0.022681 px : 0.007152 py : 0.010532 13 H s : 1.005002 s : 1.005002 pz : 0.002602 p : 0.018617 px : 0.005677 py : 0.010339 14 H s : 0.994619 s : 0.994619 pz : 0.005032 p : 0.023230 px : 0.006659 py : 0.011540 15 H s : 0.739543 s : 0.739543 pz : 0.017643 p : 0.067885 px : 0.018693 py : 0.031549 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.012993 1 C : 0.031240 2 C : -0.055354 3 C : -0.014157 4 C : -0.097706 5 C : 0.080004 6 O : -0.140938 7 C : -0.045338 8 C : 0.000249 9 O : -0.047600 10 H : 0.093712 11 H : 0.041073 12 H : 0.034484 13 H : -0.008814 14 H : 0.035700 15 H : 0.106437 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.422595 s : 3.422595 pz : 1.738705 p : 4.563165 px : 1.339788 py : 1.484673 dz2 : 0.003938 d : 0.027233 dxz : 0.004082 dyz : 0.000462 dx2y2 : 0.012437 dxy : 0.006315 1 C s : 2.849255 s : 2.849255 pz : 0.975488 p : 2.952285 px : 0.891471 py : 1.085327 dz2 : 0.011450 d : 0.167220 dxz : 0.035098 dyz : 0.012558 dx2y2 : 0.055508 dxy : 0.052606 2 C s : 2.868249 s : 2.868249 pz : 1.019514 p : 3.104090 px : 1.052153 py : 1.032424 dz2 : 0.006106 d : 0.083015 dxz : 0.011639 dyz : 0.005572 dx2y2 : 0.025252 dxy : 0.034446 3 C s : 2.866923 s : 2.866923 pz : 0.966415 p : 3.060005 px : 1.048214 py : 1.045376 dz2 : 0.005679 d : 0.087228 dxz : 0.012223 dyz : 0.007207 dx2y2 : 0.028426 dxy : 0.033693 4 C s : 2.869433 s : 2.869433 pz : 1.012614 p : 3.124637 px : 1.050305 py : 1.061719 dz2 : 0.008304 d : 0.103635 dxz : 0.007716 dyz : 0.014920 dx2y2 : 0.038280 dxy : 0.034416 5 C s : 2.896750 s : 2.896750 pz : 0.801297 p : 2.827784 px : 1.024267 py : 1.002219 dz2 : 0.010846 d : 0.195463 dxz : 0.016204 dyz : 0.019802 dx2y2 : 0.084596 dxy : 0.064015 6 O s : 3.561602 s : 3.561602 pz : 1.302691 p : 4.549813 px : 1.707233 py : 1.539890 dz2 : 0.004043 d : 0.029522 dxz : 0.001711 dyz : 0.005081 dx2y2 : 0.007936 dxy : 0.010752 7 C s : 2.867942 s : 2.867942 pz : 1.004905 p : 3.092444 px : 1.034373 py : 1.053167 dz2 : 0.006244 d : 0.084951 dxz : 0.013538 dyz : 0.005408 dx2y2 : 0.031631 dxy : 0.028131 8 C s : 2.846357 s : 2.846357 pz : 1.024871 p : 2.989233 px : 1.024656 py : 0.939705 dz2 : 0.011557 d : 0.164161 dxz : 0.023468 dyz : 0.021977 dx2y2 : 0.045713 dxy : 0.061445 9 O s : 3.417463 s : 3.417463 pz : 1.787951 p : 4.604804 px : 1.574537 py : 1.242316 dz2 : 0.003748 d : 0.025333 dxz : 0.002225 dyz : 0.002006 dx2y2 : 0.004377 dxy : 0.012977 10 H s : 0.730853 s : 0.730853 pz : 0.045130 p : 0.175435 px : 0.036444 py : 0.093861 11 H s : 0.890731 s : 0.890731 pz : 0.015216 p : 0.068196 px : 0.016706 py : 0.036274 12 H s : 0.898093 s : 0.898093 pz : 0.014218 p : 0.067422 px : 0.021560 py : 0.031644 13 H s : 0.945827 s : 0.945827 pz : 0.008327 p : 0.062987 px : 0.017731 py : 0.036929 14 H s : 0.893492 s : 0.893492 pz : 0.014822 p : 0.070808 px : 0.020603 py : 0.035384 15 H s : 0.721097 s : 0.721097 pz : 0.046919 p : 0.172466 px : 0.051519 py : 0.074028 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 O 8.1318 8.0000 -0.1318 2.3598 2.3598 -0.0000 1 C 5.9107 6.0000 0.0893 4.0603 4.0603 0.0000 2 C 6.0479 6.0000 -0.0479 3.8431 3.8431 0.0000 3 C 5.9954 6.0000 0.0046 3.7772 3.7772 -0.0000 4 C 6.0234 6.0000 -0.0234 3.7039 3.7039 -0.0000 5 C 5.8753 6.0000 0.1247 4.0916 4.0916 -0.0000 6 O 8.1842 8.0000 -0.1842 2.3068 2.3068 0.0000 7 C 6.0785 6.0000 -0.0785 3.7836 3.7836 0.0000 8 C 5.8763 6.0000 0.1237 3.8551 3.8551 0.0000 9 O 8.2010 8.0000 -0.2010 2.2687 2.2687 0.0000 10 H 0.8180 1.0000 0.1820 1.0370 1.0370 -0.0000 11 H 1.0026 1.0000 -0.0026 0.9947 0.9947 0.0000 12 H 1.0060 1.0000 -0.0060 0.9914 0.9914 -0.0000 13 H 1.0236 1.0000 -0.0236 0.9789 0.9789 -0.0000 14 H 1.0178 1.0000 -0.0178 1.0244 1.0244 -0.0000 15 H 0.8074 1.0000 0.1926 1.0052 1.0052 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.2990 B( 0-O , 10-H ) : 0.9355 B( 1-C , 2-C ) : 1.3651 B( 1-C , 8-C ) : 1.2266 B( 2-C , 3-C ) : 1.3506 B( 2-C , 11-H ) : 0.9850 B( 3-C , 4-C ) : 1.3269 B( 3-C , 12-H ) : 0.9758 B( 4-C , 5-C ) : 1.0145 B( 4-C , 7-C ) : 1.2715 B( 5-C , 6-O ) : 2.1080 B( 5-C , 13-H ) : 0.9240 B( 7-C , 8-C ) : 1.3462 B( 7-C , 14-H ) : 0.9774 B( 8-C , 9-O ) : 1.1613 B( 9-O , 15-H ) : 0.9484 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 4 sec Total time .... 4.402 sec Sum of individual times .... 3.601 sec ( 81.8%) SCF preparation .... 0.058 sec ( 1.3%) Fock matrix formation .... 3.490 sec ( 79.3%) Startup .... 0.001 sec ( 0.0% of F) Split-RI-J .... 1.318 sec ( 37.8% of F) XC integration .... 2.912 sec ( 83.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.008 sec ( 34.6% of XC) Density eval. .... 0.584 sec ( 20.0% of XC) XC-Functional eval. .... 0.265 sec ( 9.1% of XC) XC-Potential eval. .... 0.927 sec ( 31.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.003 sec ( 0.1%) Total Energy calculation .... 0.001 sec ( 0.0%) Population analysis .... 0.023 sec ( 0.5%) Orbital Transformation .... 0.005 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.006 sec ( 0.1%) SOSCF solution .... 0.016 sec ( 0.4%) Finished LeanSCF after 4.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 18.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.016879212 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.115813588762 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 16 Number of basis functions ... 170 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 ... -0.024273 0.243349 -0.018381 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 : -495.0989343765125454 Eh Basis : AO X Y Z Electronic contribution: -0.805488831 1.646115011 -0.129561424 Nuclear contribution : -0.285524445 -1.381545380 0.100866628 ----------------------------------------- Total Dipole Moment : -1.091013276 0.264569630 -0.028694796 ----------------------------------------- Magnitude (a.u.) : 1.123000645 Magnitude (Debye) : 2.854440793 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.093913 0.030409 0.022971 Rotational constants in MHz : 2815.437589 911.646568 688.657405 Dipole components along the rotational axes: x,y,z [a.u.] : -1.074911 0.325109 0.000194 x,y,z [Debye]: -2.732207 0.826363 0.000492 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 10.4 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 It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. 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.70019 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. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 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 ... 228.609 sec (= 3.810 min) Startup calculation ... 11.661 sec (= 0.194 min) 5.1 % SCF iterations ... 141.825 sec (= 2.364 min) 62.0 % Property calculations ... 0.299 sec (= 0.005 min) 0.1 % SCF Gradient evaluation ... 74.770 sec (= 1.246 min) 32.7 % Geometry relaxation ... 0.055 sec (= 0.001 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 3 minutes 49 seconds 967 msec