***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 13:10:10 2026 * Host name: algochem-pc1 * Process ID: 42919 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,9} *********************************** *************************************** The coordinates will be read from file: orca.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> | 3> %PAL NPROCS 10 END | 4> | 5> * xyzfile 0 1 orca.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 72 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 .... 116 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.4887 0.434826 2. B(C 2,C 1) 1.4952 0.424551 3. B(C 3,C 2) 1.5140 0.396172 4. B(C 4,C 3) 1.4824 0.445022 5. B(C 5,C 4) 1.3314 0.774844 6. B(C 6,C 3) 1.5359 0.365587 7. B(C 7,C 6) 1.4625 0.478657 8. B(C 8,C 7) 1.3300 0.778800 9. B(C 9,C 6) 1.4972 0.421455 10. B(C 9,C 0) 1.3314 0.774790 11. B(H 10,C 0) 1.0785 0.375597 12. B(H 11,C 1) 1.1279 0.313261 13. B(H 12,C 1) 1.1098 0.334814 14. B(H 13,C 2) 1.1151 0.328361 15. B(H 14,C 2) 1.1075 0.337690 16. B(H 15,C 3) 1.0954 0.352976 17. B(H 16,C 4) 1.0880 0.362813 18. B(H 17,C 5) 1.0857 0.365891 19. B(H 18,C 5) 1.0859 0.365607 20. B(H 19,C 6) 1.1102 0.334359 21. B(H 20,C 7) 1.1022 0.344352 22. B(H 21,C 8) 1.0952 0.353279 23. B(H 22,C 8) 1.0835 0.368741 24. B(H 23,C 9) 1.1017 0.344996 25. A(C 1,C 0,H 10) 116.8629 0.334880 26. A(C 9,C 0,H 10) 119.9485 0.369223 27. A(C 1,C 0,C 9) 123.1886 0.423917 28. A(C 2,C 1,H 12) 107.0111 0.327272 29. A(C 0,C 1,H 12) 111.6579 0.328565 30. A(H 11,C 1,H 12) 109.6489 0.281377 31. A(C 2,C 1,H 11) 109.9338 0.323711 32. A(C 0,C 1,H 11) 104.3240 0.324985 33. A(C 0,C 1,C 2) 114.2358 0.381284 34. A(H 13,C 2,H 14) 107.4773 0.283814 35. A(C 3,C 2,H 14) 107.6057 0.324025 36. A(C 1,C 2,H 14) 113.4686 0.327734 37. A(C 1,C 2,C 3) 110.1835 0.375190 38. A(C 1,C 2,H 13) 111.7081 0.326225 39. A(C 3,C 2,H 13) 106.0369 0.322539 40. A(C 6,C 3,H 15) 108.4857 0.322114 41. A(C 4,C 3,H 15) 113.0399 0.332722 42. A(C 4,C 3,C 6) 111.0339 0.373044 43. A(C 2,C 3,C 4) 109.6752 0.378256 44. A(C 2,C 3,C 6) 104.0417 0.365666 45. A(C 2,C 3,H 15) 110.1825 0.326392 46. A(C 5,C 4,H 16) 121.3046 0.367040 47. A(C 3,C 4,H 16) 117.1563 0.334243 48. A(C 3,C 4,C 5) 121.5391 0.425683 49. A(C 4,C 5,H 18) 118.5040 0.367523 50. A(C 4,C 5,H 17) 117.6644 0.367572 51. A(H 17,C 5,H 18) 123.8316 0.292267 52. A(C 3,C 6,C 7) 112.8549 0.377767 53. A(C 7,C 6,C 9) 113.3491 0.387213 54. A(C 3,C 6,C 9) 102.5949 0.369567 55. A(C 9,C 6,H 19) 108.8079 0.326805 56. A(C 7,C 6,H 19) 108.8383 0.333755 57. A(C 3,C 6,H 19) 110.2250 0.319272 58. A(C 8,C 7,H 20) 119.4960 0.364089 59. A(C 6,C 7,H 20) 118.3702 0.335391 60. A(C 6,C 7,C 8) 122.1338 0.431677 61. A(H 21,C 8,H 22) 123.3635 0.291049 62. A(C 7,C 8,H 22) 120.5062 0.368383 63. A(C 7,C 8,H 21) 116.1303 0.365688 64. A(C 0,C 9,C 6) 118.0075 0.421557 65. A(C 6,C 9,H 23) 121.1523 0.328496 66. A(C 0,C 9,H 23) 120.8402 0.363884 67. D(H 11,C 1,C 0,C 9) -105.9865 0.013957 68. D(H 12,C 1,C 0,C 9) 135.6671 0.013957 69. D(H 11,C 1,C 0,H 10) 74.0123 0.013957 70. D(C 2,C 1,C 0,H 10) -165.9328 0.013957 71. D(C 2,C 1,C 0,C 9) 14.0685 0.013957 72. D(C 3,C 2,C 1,H 11) 136.4995 0.014255 73. D(H 13,C 2,C 1,H 12) 137.9219 0.014255 74. D(H 13,C 2,C 1,H 11) 18.9092 0.014255 75. D(H 13,C 2,C 1,C 0) -97.9544 0.014255 76. D(C 3,C 2,C 1,C 0) 19.6359 0.014255 77. D(C 3,C 2,C 1,H 12) -104.4878 0.014255 78. D(C 6,C 3,C 2,C 1) -63.9432 0.012462 79. D(C 4,C 3,C 2,H 14) 53.0376 0.012462 80. D(C 4,C 3,C 2,H 13) -61.7375 0.012462 81. D(C 6,C 3,C 2,H 14) 171.8762 0.012462 82. D(C 6,C 3,C 2,H 13) 57.1010 0.012462 83. D(C 4,C 3,C 2,C 1) 177.2182 0.012462 84. D(H 16,C 4,C 3,C 6) -59.9990 0.014609 85. D(H 16,C 4,C 3,C 2) 54.4301 0.014609 86. D(C 5,C 4,C 3,H 15) -2.1874 0.014609 87. D(C 5,C 4,C 3,C 6) 120.0003 0.014609 88. D(C 5,C 4,C 3,C 2) -125.5706 0.014609 89. D(H 18,C 5,C 4,H 16) -0.0009 0.043095 90. D(H 18,C 5,C 4,C 3) 179.9998 0.043095 91. D(H 17,C 5,C 4,H 16) 179.9992 0.043095 92. D(H 17,C 5,C 4,C 3) -0.0001 0.043095 93. D(C 9,C 6,C 3,C 2) 75.2254 0.010700 94. D(C 7,C 6,C 3,H 15) 80.2643 0.010700 95. D(C 7,C 6,C 3,C 4) -44.5336 0.010700 96. D(C 9,C 6,C 3,C 4) -166.8694 0.010700 97. D(C 7,C 6,C 3,C 2) -162.4388 0.010700 98. D(C 9,C 6,C 3,H 15) -42.0714 0.010700 99. D(H 20,C 7,C 6,C 9) 59.9992 0.016894 100. D(H 20,C 7,C 6,C 3) -56.0851 0.016894 101. D(C 8,C 7,C 6,H 19) 1.2175 0.016894 102. D(C 8,C 7,C 6,C 9) -120.0013 0.016894 103. D(C 8,C 7,C 6,C 3) 123.9145 0.016894 104. D(H 22,C 8,C 7,H 20) -0.0012 0.043582 105. D(H 22,C 8,C 7,C 6) 179.9993 0.043582 106. D(H 21,C 8,C 7,H 20) 179.9996 0.043582 107. D(H 21,C 8,C 7,C 6) 0.0001 0.043582 108. D(H 23,C 9,C 6,C 7) 13.8550 0.013132 109. D(H 23,C 9,C 6,C 3) 135.8556 0.013132 110. D(C 0,C 9,C 6,H 19) 72.6187 0.013132 111. D(C 0,C 9,C 6,C 7) -166.1454 0.013132 112. D(C 0,C 9,C 6,C 3) -44.1448 0.013132 113. D(H 23,C 9,C 0,H 10) 0.0009 0.043088 114. D(H 23,C 9,C 0,C 1) 179.9996 0.043088 115. D(C 6,C 9,C 0,H 10) -179.9987 0.043088 116. D(C 6,C 9,C 0,C 1) 0.0000 0.043088 ----------------------------------------------------------------- Number of atoms .... 24 Number of degrees of freedom .... 116 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.922975 2.160207 0.616854 C -0.462402 2.443410 0.151378 C -1.231160 1.229481 -0.262086 C -0.604098 -0.013610 0.332685 C -1.412779 -1.202267 -0.028599 C -1.878543 -2.035901 0.899179 C 0.787077 -0.075688 -0.315170 C 1.407260 -1.395506 -0.203627 C 1.823407 -2.073949 -1.269226 C 1.535623 0.995357 0.415630 H 1.433156 2.953629 1.139755 H -0.324857 3.130891 -0.732183 H -1.060524 2.955771 0.933320 H -1.211512 1.085593 -1.367706 H -2.293063 1.251883 0.051594 H -0.478524 0.106894 1.414210 H -1.610440 -1.365696 -1.085893 H -1.645849 -1.816346 1.936628 H -2.465746 -2.891457 0.579292 H 0.723319 0.200884 -1.388465 H 1.529313 -1.833649 0.800324 H 1.675187 -1.587189 -2.239056 H 2.279534 -3.050271 -1.156026 H 2.562645 0.827530 0.777187 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.744170 4.082200 1.165685 1 C 6.0000 0 12.011 -0.873813 4.617376 0.286063 2 C 6.0000 0 12.011 -2.326555 2.323382 -0.495271 3 C 6.0000 0 12.011 -1.141580 -0.025719 0.628684 4 C 6.0000 0 12.011 -2.669765 -2.271955 -0.054044 5 C 6.0000 0 12.011 -3.549932 -3.847295 1.699202 6 C 6.0000 0 12.011 1.487360 -0.143030 -0.595585 7 C 6.0000 0 12.011 2.659336 -2.637124 -0.384799 8 C 6.0000 0 12.011 3.445740 -3.919196 -2.398490 9 C 6.0000 0 12.011 2.901907 1.880952 0.785427 10 H 1.0000 0 1.008 2.708272 5.581550 2.153825 11 H 1.0000 0 1.008 -0.613891 5.916527 -1.383625 12 H 1.0000 0 1.008 -2.004100 5.585598 1.763719 13 H 1.0000 0 1.008 -2.289426 2.051473 -2.584590 14 H 1.0000 0 1.008 -4.333261 2.365716 0.097499 15 H 1.0000 0 1.008 -0.904279 0.202000 2.672470 16 H 1.0000 0 1.008 -3.043291 -2.580791 -2.052040 17 H 1.0000 0 1.008 -3.110204 -3.432397 3.659697 18 H 1.0000 0 1.008 -4.659585 -5.464062 1.094703 19 H 1.0000 0 1.008 1.366875 0.379616 -2.623819 20 H 1.0000 0 1.008 2.889983 -3.465094 1.512393 21 H 1.0000 0 1.008 3.165645 -2.999353 -4.231203 22 H 1.0000 0 1.008 4.307695 -5.764177 -2.184573 23 H 1.0000 0 1.008 4.842697 1.563805 1.468671 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.488670977051 0.00000000 0.00000000 C 2 1 0 1.495180577355 114.23582101 0.00000000 C 3 2 1 1.514012724044 110.18353925 19.63586422 C 4 3 2 1.482361815505 109.67523435 177.21821948 C 5 4 3 1.331410442702 121.53910038 234.42942916 C 4 3 2 1.535883348348 104.04174837 296.05679702 C 7 4 3 1.462528067239 112.85494652 197.56116770 C 8 7 4 1.330024232358 122.13384290 123.91445176 C 1 2 3 1.331429379494 123.18857303 14.06847023 H 1 2 3 1.078530749977 116.86288969 194.06721499 H 2 1 3 1.127931200520 104.32397628 239.94505268 H 2 1 3 1.109818459285 111.65792722 121.59867206 H 3 2 1 1.115116758393 111.70814511 262.04560382 H 3 2 1 1.107490394276 113.46864092 140.36057811 H 4 3 2 1.095438893374 110.18251517 52.17014016 H 5 4 3 1.087956576063 117.15633371 54.43008814 H 6 5 4 1.085657092853 117.66441452 0.00000000 H 6 5 4 1.085868834212 118.50398395 179.99978658 H 7 4 3 1.110188862659 110.22495380 319.48021379 H 8 7 4 1.102172324847 118.37017110 303.91493047 H 9 8 7 1.095205320887 116.13033273 0.00000000 H 9 8 7 1.083545443354 120.50619268 179.99927379 H 10 1 2 1.101663993540 120.84021278 179.99963496 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.813180450143 0.00000000 0.00000000 C 2 1 0 2.825481811960 114.23582101 0.00000000 C 3 2 1 2.861069411715 110.18353925 19.63586422 C 4 3 2 2.801257862686 109.67523435 177.21821948 C 5 4 3 2.516001108550 121.53910038 234.42942916 C 4 3 2 2.902398902029 104.04174837 296.05679702 C 7 4 3 2.763777510255 112.85494652 197.56116770 C 8 7 4 2.513381550635 122.13384290 123.91445176 C 1 2 3 2.516036893901 123.18857303 14.06847023 H 1 2 3 2.038127744469 116.86288969 194.06721499 H 2 1 3 2.131481066888 104.32397628 239.94505268 H 2 1 3 2.097252946418 111.65792722 121.59867206 H 3 2 1 2.107265280708 111.70814511 262.04560382 H 3 2 1 2.092853541130 113.46864092 140.36057811 H 4 3 2 2.070079504923 110.18251517 52.17014016 H 5 4 3 2.055939974357 117.15633371 54.43008814 H 6 5 4 2.051594580841 117.66441452 0.00000000 H 6 5 4 2.051994714022 118.50398395 179.99978658 H 7 4 3 2.097952907356 110.22495380 319.48021379 H 8 7 4 2.082803846348 118.37017110 303.91493047 H 9 8 7 2.069638116890 116.13033273 0.00000000 H 9 8 7 2.047604141597 120.50619268 179.99927379 H 10 1 2 2.081843239392 120.84021278 179.99963496 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4893 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12328 la=0 lb=0: 1609 shell pairs la=1 lb=0: 1834 shell pairs la=1 lb=1: 547 shell pairs la=2 lb=0: 538 shell pairs la=2 lb=1: 312 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.53 MB left = 4086.47 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 519.423440964205 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.382e-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 ... 104364 Total number of batches ... 1643 Average number of points per batch ... 63 Average number of grid points per atom ... 4348 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 644 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 210 Nuclear Repulsion ENuc .... 519.4234409642 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 73.992072006 EX = -55.277158564 EC = -2.431798660 EX+EC = -57.708957224 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.3525607663455048 0.00e+00 9.50e-03 6.18e-02 1.31e-01 0.700 0.1 2 -388.4670909409087471 -1.15e-01 7.13e-03 3.89e-02 6.58e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.5097193753566671 -4.26e-02 2.94e-03 1.73e-02 2.35e-02 0.700 0.1 4 -388.5342833678955685 -2.46e-02 4.73e-03 3.19e-02 8.69e-03 0.000 0.1 5 -388.5886482078479958 -5.44e-02 1.15e-03 9.65e-03 5.71e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -388.5890964279310538 -4.48e-04 4.30e-04 3.65e-03 1.25e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -388.5891255443046930 -2.91e-05 3.06e-04 3.38e-03 2.75e-04 0.1 8 -388.5891205155623993 5.03e-06 1.16e-04 1.26e-03 8.92e-04 0.1 9 -388.5891284897996911 -7.97e-06 1.26e-04 8.36e-04 1.88e-04 0.1 10 -388.5891278026759892 6.87e-07 6.06e-05 3.59e-04 1.25e-04 0.1 11 -388.5891292361307023 -1.43e-06 3.30e-05 3.13e-04 5.78e-05 0.1 12 -388.5891290552259534 1.81e-07 2.01e-05 2.17e-04 1.13e-04 0.1 13 -388.5891292872249778 -2.32e-07 6.19e-06 3.49e-05 3.96e-06 0.1 14 -388.5891292875920726 -3.67e-10 3.25e-06 2.52e-05 9.26e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.58912929091616 Eh -10574.04778 eV Components: Nuclear Repulsion : 519.42344096420481 Eh 14134.23040 eV Electronic Energy : -908.01257025512098 Eh -24708.27818 eV One Electron Energy: -1552.90042642587673 Eh -42256.56889 eV Two Electron Energy: 644.88785617075575 Eh 17548.29070 eV Virial components: Potential Energy : -773.14646672941308 Eh -21038.38493 eV Kinetic Energy : 384.55733743849697 Eh 10464.33715 eV Virial Ratio : 2.01048424112585 DFT components: N(Alpha) : 36.999978289699 electrons N(Beta) : 36.999978289699 electrons N(Total) : 73.999956579397 electrons E(X) : -56.466887951120 Eh E(C) : -2.442647905247 Eh E(XC) : -58.909535856367 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.6709e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.5235e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.2480e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2530e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.2561e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6654e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.899291 -269.3734 1 2.0000 -9.898975 -269.3648 2 2.0000 -9.896352 -269.2934 3 2.0000 -9.892878 -269.1989 4 2.0000 -9.890534 -269.1351 5 2.0000 -9.889745 -269.1136 6 2.0000 -9.888387 -269.0767 7 2.0000 -9.887360 -269.0488 8 2.0000 -9.882799 -268.9246 9 2.0000 -9.881804 -268.8976 10 2.0000 -0.784012 -21.3340 11 2.0000 -0.710130 -19.3236 12 2.0000 -0.701685 -19.0938 13 2.0000 -0.654905 -17.8209 14 2.0000 -0.638812 -17.3830 15 2.0000 -0.559139 -15.2149 16 2.0000 -0.537451 -14.6248 17 2.0000 -0.499762 -13.5992 18 2.0000 -0.494905 -13.4671 19 2.0000 -0.462947 -12.5974 20 2.0000 -0.443082 -12.0569 21 2.0000 -0.415396 -11.3035 22 2.0000 -0.401749 -10.9321 23 2.0000 -0.383986 -10.4488 24 2.0000 -0.377174 -10.2634 25 2.0000 -0.372066 -10.1244 26 2.0000 -0.355336 -9.6692 27 2.0000 -0.347321 -9.4511 28 2.0000 -0.324725 -8.8362 29 2.0000 -0.316114 -8.6019 30 2.0000 -0.310117 -8.4387 31 2.0000 -0.289256 -7.8711 32 2.0000 -0.280712 -7.6386 33 2.0000 -0.277075 -7.5396 34 2.0000 -0.226659 -6.1677 35 2.0000 -0.221467 -6.0264 36 2.0000 -0.206011 -5.6059 37 0.0000 -0.024138 -0.6568 38 0.0000 -0.012285 -0.3343 39 0.0000 -0.008546 -0.2325 40 0.0000 0.032626 0.8878 41 0.0000 0.040784 1.1098 42 0.0000 0.068498 1.8639 43 0.0000 0.072698 1.9782 44 0.0000 0.073952 2.0123 45 0.0000 0.082241 2.2379 46 0.0000 0.092407 2.5145 47 0.0000 0.108490 2.9522 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.091767 1 C : 0.095994 2 C : 0.031001 3 C : -0.108591 4 C : 0.011628 5 C : -0.020610 6 C : 0.006046 7 C : -0.007714 8 C : -0.029155 9 C : -0.018391 10 H : -0.011806 11 H : 0.031109 12 H : 0.026531 13 H : 0.003537 14 H : 0.015893 15 H : 0.005350 16 H : -0.007696 17 H : 0.013789 18 H : 0.019727 19 H : 0.008668 20 H : -0.000789 21 H : 0.013893 22 H : 0.020857 23 H : -0.007505 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.185382 s : 3.185382 pz : 0.991528 p : 2.872726 px : 0.967900 py : 0.913297 dz2 : 0.002450 d : 0.033659 dxz : 0.005489 dyz : 0.006628 dx2y2 : 0.009182 dxy : 0.009909 1 C s : 2.881385 s : 2.881385 pz : 0.989751 p : 2.988288 px : 0.955430 py : 1.043107 dz2 : 0.004356 d : 0.034333 dxz : 0.006817 dyz : 0.008087 dx2y2 : 0.007692 dxy : 0.007381 2 C s : 2.983665 s : 2.983665 pz : 1.007510 p : 2.950274 px : 1.002051 py : 0.940713 dz2 : 0.009164 d : 0.035061 dxz : 0.003096 dyz : 0.006332 dx2y2 : 0.009283 dxy : 0.007185 3 C s : 3.110968 s : 3.110968 pz : 1.005599 p : 2.953804 px : 0.944677 py : 1.003528 dz2 : 0.010173 d : 0.043819 dxz : 0.006673 dyz : 0.006439 dx2y2 : 0.010128 dxy : 0.010406 4 C s : 3.135570 s : 3.135570 pz : 0.915184 p : 2.819092 px : 0.946371 py : 0.957537 dz2 : 0.010087 d : 0.033709 dxz : 0.004749 dyz : 0.006966 dx2y2 : 0.006362 dxy : 0.005547 5 C s : 3.105027 s : 3.105027 pz : 0.927349 p : 2.891481 px : 0.997533 py : 0.966599 dz2 : 0.008069 d : 0.024102 dxz : 0.003900 dyz : 0.005848 dx2y2 : 0.002656 dxy : 0.003629 6 C s : 3.024909 s : 3.024909 pz : 0.995102 p : 2.925594 px : 0.948925 py : 0.981566 dz2 : 0.009765 d : 0.043451 dxz : 0.006335 dyz : 0.007427 dx2y2 : 0.009430 dxy : 0.010494 7 C s : 3.141609 s : 3.141609 pz : 0.927469 p : 2.831716 px : 0.947546 py : 0.956701 dz2 : 0.009278 d : 0.034388 dxz : 0.004738 dyz : 0.009621 dx2y2 : 0.005533 dxy : 0.005218 8 C s : 3.109895 s : 3.109895 pz : 0.955607 p : 2.895149 px : 1.009574 py : 0.929968 dz2 : 0.007929 d : 0.024111 dxz : 0.003853 dyz : 0.007076 dx2y2 : 0.002539 dxy : 0.002714 9 C s : 3.187674 s : 3.187674 pz : 0.974053 p : 2.797800 px : 0.857261 py : 0.966485 dz2 : 0.003904 d : 0.032917 dxz : 0.003689 dyz : 0.006753 dx2y2 : 0.010041 dxy : 0.008530 10 H s : 0.988387 s : 0.988387 pz : 0.007381 p : 0.023418 px : 0.006248 py : 0.009789 11 H s : 0.946638 s : 0.946638 pz : 0.009559 p : 0.022253 px : 0.005104 py : 0.007590 12 H s : 0.951188 s : 0.951188 pz : 0.008766 p : 0.022281 px : 0.006861 py : 0.006654 13 H s : 0.974495 s : 0.974495 pz : 0.012896 p : 0.021969 px : 0.004791 py : 0.004282 14 H s : 0.962210 s : 0.962210 pz : 0.005362 p : 0.021897 px : 0.012455 py : 0.004081 15 H s : 0.973478 s : 0.973478 pz : 0.013470 p : 0.021173 px : 0.003996 py : 0.003706 16 H s : 0.984552 s : 0.984552 pz : 0.013591 p : 0.023143 px : 0.004983 py : 0.004569 17 H s : 0.961947 s : 0.961947 pz : 0.013454 p : 0.024264 px : 0.005645 py : 0.005165 18 H s : 0.956237 s : 0.956237 pz : 0.005214 p : 0.024036 px : 0.007989 py : 0.010834 19 H s : 0.969806 s : 0.969806 pz : 0.012754 p : 0.021526 px : 0.004099 py : 0.004672 20 H s : 0.978206 s : 0.978206 pz : 0.012163 p : 0.022583 px : 0.004685 py : 0.005735 21 H s : 0.962159 s : 0.962159 pz : 0.012130 p : 0.023948 px : 0.005395 py : 0.006423 22 H s : 0.955160 s : 0.955160 pz : 0.004470 p : 0.023983 px : 0.006969 py : 0.012544 23 H s : 0.984887 s : 0.984887 pz : 0.005790 p : 0.022618 px : 0.012812 py : 0.004016 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.040817 1 C : -0.049468 2 C : -0.033935 3 C : -0.029873 4 C : -0.013272 5 C : -0.070371 6 C : -0.041863 7 C : -0.016121 8 C : -0.070567 9 C : -0.036591 10 H : 0.022498 11 H : 0.047467 12 H : 0.038602 13 H : 0.024526 14 H : 0.027942 15 H : 0.030675 16 H : 0.025040 17 H : 0.022101 18 H : 0.024603 19 H : 0.036611 20 H : 0.028287 21 H : 0.022408 22 H : 0.024486 23 H : 0.027633 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.866101 s : 2.866101 pz : 0.992394 p : 3.084624 px : 1.028343 py : 1.063887 dz2 : 0.006004 d : 0.090092 dxz : 0.012486 dyz : 0.016288 dx2y2 : 0.027336 dxy : 0.027978 1 C s : 2.832009 s : 2.832009 pz : 1.054549 p : 3.126928 px : 1.033172 py : 1.039206 dz2 : 0.010585 d : 0.090531 dxz : 0.017995 dyz : 0.021897 dx2y2 : 0.020326 dxy : 0.019728 2 C s : 2.838724 s : 2.838724 pz : 1.049191 p : 3.103687 px : 1.041013 py : 1.013484 dz2 : 0.024960 d : 0.091524 dxz : 0.007432 dyz : 0.014829 dx2y2 : 0.024287 dxy : 0.020016 3 C s : 2.835057 s : 2.835057 pz : 1.048713 p : 3.084764 px : 1.006621 py : 1.029430 dz2 : 0.027561 d : 0.110053 dxz : 0.016144 dyz : 0.015018 dx2y2 : 0.024930 dxy : 0.026400 4 C s : 2.875359 s : 2.875359 pz : 1.065764 p : 3.047402 px : 0.963568 py : 1.018069 dz2 : 0.027968 d : 0.090511 dxz : 0.012234 dyz : 0.020719 dx2y2 : 0.014290 dxy : 0.015301 5 C s : 2.884996 s : 2.884996 pz : 1.058010 p : 3.117670 px : 1.019487 py : 1.040172 dz2 : 0.023268 d : 0.067706 dxz : 0.010164 dyz : 0.017592 dx2y2 : 0.006057 dxy : 0.010624 6 C s : 2.830007 s : 2.830007 pz : 1.040174 p : 3.100068 px : 1.024370 py : 1.035524 dz2 : 0.026358 d : 0.111788 dxz : 0.015906 dyz : 0.017995 dx2y2 : 0.024686 dxy : 0.026843 7 C s : 2.874769 s : 2.874769 pz : 1.074074 p : 3.049206 px : 0.952241 py : 1.022890 dz2 : 0.026728 d : 0.092147 dxz : 0.011526 dyz : 0.026698 dx2y2 : 0.013364 dxy : 0.013830 8 C s : 2.887363 s : 2.887363 pz : 1.064310 p : 3.115670 px : 1.014637 py : 1.036723 dz2 : 0.023022 d : 0.067534 dxz : 0.009473 dyz : 0.021058 dx2y2 : 0.006335 dxy : 0.007646 9 C s : 2.876249 s : 2.876249 pz : 0.997974 p : 3.071400 px : 1.024395 py : 1.049031 dz2 : 0.009145 d : 0.088941 dxz : 0.009139 dyz : 0.016786 dx2y2 : 0.027983 dxy : 0.025889 10 H s : 0.906216 s : 0.906216 pz : 0.022564 p : 0.071286 px : 0.020494 py : 0.028229 11 H s : 0.889532 s : 0.889532 pz : 0.027990 p : 0.063002 px : 0.013226 py : 0.021786 12 H s : 0.896574 s : 0.896574 pz : 0.026001 p : 0.064824 px : 0.020110 py : 0.018712 13 H s : 0.911255 s : 0.911255 pz : 0.039183 p : 0.064218 px : 0.012080 py : 0.012955 14 H s : 0.906476 s : 0.906476 pz : 0.014637 p : 0.065582 px : 0.038062 py : 0.012884 15 H s : 0.900588 s : 0.900588 pz : 0.041740 p : 0.068737 px : 0.013302 py : 0.013695 16 H s : 0.906284 s : 0.906284 pz : 0.040205 p : 0.068676 px : 0.014677 py : 0.013795 17 H s : 0.907836 s : 0.907836 pz : 0.039222 p : 0.070064 px : 0.016370 py : 0.014471 18 H s : 0.905438 s : 0.905438 pz : 0.014790 p : 0.069959 px : 0.023612 py : 0.031557 19 H s : 0.897220 s : 0.897220 pz : 0.039222 p : 0.066170 px : 0.012592 py : 0.014356 20 H s : 0.905573 s : 0.905573 pz : 0.035535 p : 0.066140 px : 0.013408 py : 0.017197 21 H s : 0.908911 s : 0.908911 pz : 0.034555 p : 0.068681 px : 0.015429 py : 0.018696 22 H s : 0.905307 s : 0.905307 pz : 0.012282 p : 0.070208 px : 0.020623 py : 0.037303 23 H s : 0.904136 s : 0.904136 pz : 0.017558 p : 0.068231 px : 0.038622 py : 0.012051 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.0918 6.0000 -0.0918 4.0262 4.0262 -0.0000 1 C 5.9040 6.0000 0.0960 3.9796 3.9796 -0.0000 2 C 5.9690 6.0000 0.0310 4.0547 4.0547 0.0000 3 C 6.1086 6.0000 -0.1086 4.0669 4.0669 0.0000 4 C 5.9884 6.0000 0.0116 4.0621 4.0621 -0.0000 5 C 6.0206 6.0000 -0.0206 3.9235 3.9235 -0.0000 6 C 5.9940 6.0000 0.0060 3.8656 3.8656 0.0000 7 C 6.0077 6.0000 -0.0077 4.0693 4.0693 0.0000 8 C 6.0292 6.0000 -0.0292 3.9348 3.9348 0.0000 9 C 6.0184 6.0000 -0.0184 3.9198 3.9198 0.0000 10 H 1.0118 1.0000 -0.0118 0.9827 0.9827 -0.0000 11 H 0.9689 1.0000 0.0311 0.9786 0.9786 0.0000 12 H 0.9735 1.0000 0.0265 0.9778 0.9778 -0.0000 13 H 0.9965 1.0000 0.0035 0.9883 0.9883 0.0000 14 H 0.9841 1.0000 0.0159 0.9820 0.9820 0.0000 15 H 0.9947 1.0000 0.0053 0.9926 0.9926 0.0000 16 H 1.0077 1.0000 -0.0077 0.9915 0.9915 -0.0000 17 H 0.9862 1.0000 0.0138 0.9849 0.9849 0.0000 18 H 0.9803 1.0000 0.0197 0.9746 0.9746 -0.0000 19 H 0.9913 1.0000 0.0087 0.9977 0.9977 0.0000 20 H 1.0008 1.0000 -0.0008 0.9896 0.9896 0.0000 21 H 0.9861 1.0000 0.0139 0.9867 0.9867 -0.0000 22 H 0.9791 1.0000 0.0209 0.9747 0.9747 -0.0000 23 H 1.0075 1.0000 -0.0075 0.9900 0.9900 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0678 B( 0-C , 9-C ) : 1.8745 B( 0-C , 10-H ) : 0.9651 B( 1-C , 2-C ) : 1.0864 B( 1-C , 11-H ) : 0.8965 B( 1-C , 12-H ) : 0.9169 B( 2-C , 3-C ) : 1.0570 B( 2-C , 13-H ) : 0.9085 B( 2-C , 14-H ) : 0.9292 B( 3-C , 4-C ) : 1.0548 B( 3-C , 6-C ) : 0.9609 B( 3-C , 15-H ) : 0.9033 B( 4-C , 5-C ) : 1.9851 B( 4-C , 16-H ) : 0.9481 B( 5-C , 17-H ) : 0.9440 B( 5-C , 18-H ) : 0.9364 B( 6-C , 7-C ) : 1.0443 B( 6-C , 9-C ) : 0.9682 B( 6-C , 19-H ) : 0.8788 B( 7-C , 8-C ) : 1.9949 B( 7-C , 20-H ) : 0.9518 B( 8-C , 21-H ) : 0.9367 B( 8-C , 22-H ) : 0.9398 B( 9-C , 23-H ) : 0.9708 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.219 sec Sum of individual times .... 2.112 sec ( 95.2%) SCF preparation .... 0.424 sec ( 19.1%) Fock matrix formation .... 1.511 sec ( 68.1%) Startup .... 0.003 sec ( 0.2% of F) Split-RI-J .... 0.552 sec ( 36.5% of F) XC integration .... 0.987 sec ( 65.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.293 sec ( 29.7% of XC) Density eval. .... 0.185 sec ( 18.7% of XC) XC-Functional eval. .... 0.048 sec ( 4.9% of XC) XC-Potential eval. .... 0.219 sec ( 22.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.019 sec ( 0.9%) Total Energy calculation .... 0.010 sec ( 0.5%) Population analysis .... 0.008 sec ( 0.4%) Orbital Transformation .... 0.014 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.072 sec ( 3.2%) SOSCF solution .... 0.054 sec ( 2.4%) Finished LeanSCF after 2.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.025769159 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.614898450361 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000224588 0.000479030 0.000164801 2 C : -0.000132401 0.000491639 0.000006110 3 C : -0.000356941 0.000316575 -0.000146598 4 C : -0.000204560 0.000011729 0.000090147 5 C : -0.000524964 -0.000333728 0.000009949 6 C : -0.000484446 -0.000440136 0.000265322 7 C : 0.000234872 -0.000013087 -0.000105806 8 C : 0.000480860 -0.000382234 -0.000083505 9 C : 0.000430290 -0.000423579 -0.000335665 10 C : 0.000446034 0.000276248 0.000170212 11 H : 0.000071534 0.000108480 0.000053540 12 H : -0.000030480 0.000133968 -0.000022931 13 H : -0.000048650 0.000125461 0.000027917 14 H : -0.000117056 0.000090258 -0.000084003 15 H : -0.000134633 0.000088508 -0.000014317 16 H : -0.000050027 -0.000001019 0.000061188 17 H : -0.000149729 -0.000095673 -0.000038887 18 H : -0.000099634 -0.000104344 0.000087386 19 H : -0.000072910 -0.000080213 0.000027331 20 H : 0.000082472 -0.000014993 -0.000068341 21 H : 0.000134736 -0.000118593 0.000019899 22 H : 0.000091271 -0.000096472 -0.000103365 23 H : 0.000061335 -0.000079224 -0.000040937 24 H : 0.000148438 0.000061399 0.000060552 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 ... 0.0018140966 RMS gradient ... 0.0002137933 MAX gradient ... 0.0005249639 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002073336 -0.006170709 -0.006674284 2 C : -0.002869224 -0.025621984 0.008065346 3 C : 0.015510738 0.014519788 0.007841450 4 C : 0.009911070 0.006962212 0.028944020 5 C : -0.002229003 -0.003406190 -0.012005691 6 C : 0.003232926 0.002606897 0.008880310 7 C : -0.008239475 -0.005538959 -0.014737943 8 C : -0.007710498 0.012046475 -0.007724914 9 C : 0.000348842 -0.001871596 0.002382663 10 C : -0.016301528 -0.002025733 0.005178895 11 H : -0.008250905 -0.012849058 -0.008393482 12 H : 0.008734615 -0.001522028 -0.009425837 13 H : -0.005804353 -0.008672012 0.000106270 14 H : 0.004216623 -0.002252547 -0.002635722 15 H : 0.001866303 -0.006280914 0.001675093 16 H : 0.001877904 0.004482992 -0.008990609 17 H : 0.001460079 0.001909300 0.010952104 18 H : 0.002037925 0.004990499 -0.012453951 19 H : 0.006477545 0.010388420 -0.005664316 20 H : 0.002402748 0.001947403 0.001909221 21 H : 0.000817246 -0.000950407 -0.003069704 22 H : -0.003351511 0.005788636 0.008901063 23 H : -0.005440988 0.010335172 0.005423858 24 H : -0.000770417 0.001184344 0.001516157 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0003780957 0.0001260786 -0.0000904305 Norm of the Cartesian gradient ... 0.0709012213 RMS gradient ... 0.0083557891 MAX gradient ... 0.0289440204 ------- TIMINGS ------- Total SCF gradient time .... 0.731 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.6%) RI-J Coulomb gradient .... 0.147 sec ( 20.1%) XC gradient .... 0.524 sec ( 71.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.614898450 Eh Current gradient norm .... 0.070901221 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 .... 0.931174597 Lowest eigenvalues of augmented Hessian: -0.026729034 0.014623106 0.015054562 0.016894086 0.023228887 Length of the computed step .... 0.391520073 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013609 iter: 5 x= -0.016230 g= 20.074119 f(x)= 0.272189 iter: 10 x= -0.057096 g= 1.190608 f(x)= 0.000012 The output lambda is .... -0.057096 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0278543007 Transforming coordinates: Iter 0: RMS(Cart)= 0.1001150988 RMS(Int)= 1.0092962822 Iter 5: RMS(Cart)= 0.0000000203 RMS(Int)= 0.0000000156 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0088881385 0.0001000000 NO MAX gradient 0.0371026358 0.0003000000 NO RMS step 0.0278543007 0.0020000000 NO MAX step 0.0905209856 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0395 Max(Angles) 2.18 Max(Dihed) 5.19 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,C 0) 1.4887 -0.016982 0.0164 1.5051 2. B(C 2,C 1) 1.4952 -0.037103 0.0395 1.5346 3. B(C 3,C 2) 1.5140 -0.023670 0.0286 1.5426 4. B(C 4,C 3) 1.4824 -0.016707 0.0176 1.5000 5. B(C 5,C 4) 1.3314 -0.021806 0.0139 1.3453 6. B(C 6,C 3) 1.5359 -0.024402 0.0318 1.5677 7. B(C 7,C 6) 1.4625 -0.028919 0.0286 1.4911 8. B(C 8,C 7) 1.3300 -0.023306 0.0148 1.3448 9. B(C 9,C 6) 1.4972 -0.020212 0.0238 1.5210 10. B(C 9,C 0) 1.3314 -0.023909 0.0149 1.3464 11. B(H 10,C 0) 1.0785 -0.017426 0.0213 1.0998 12. B(H 11,C 1) 1.1279 0.007525 -0.0108 1.1172 13. B(H 12,C 1) 1.1098 -0.000803 0.0011 1.1109 14. B(H 13,C 2) 1.1151 0.002982 -0.0041 1.1110 15. B(H 14,C 2) 1.1075 -0.001443 0.0019 1.1094 16. B(H 15,C 3) 1.0954 -0.008168 0.0105 1.1060 17. B(H 16,C 4) 1.0880 -0.011197 0.0141 1.1021 18. B(H 17,C 5) 1.0857 -0.010452 0.0131 1.0987 19. B(H 18,C 5) 1.0859 -0.010021 0.0125 1.0984 20. B(H 19,C 6) 1.1102 -0.001499 0.0020 1.1122 21. B(H 20,C 7) 1.1022 -0.002325 0.0031 1.1052 22. B(H 21,C 8) 1.0952 -0.004861 0.0063 1.1015 23. B(H 22,C 8) 1.0835 -0.011033 0.0137 1.0973 24. B(H 23,C 9) 1.1017 -0.000402 0.0005 1.1022 25. A(C 1,C 0,H 10) 116.86 -0.000491 -0.11 116.75 26. A(C 9,C 0,H 10) 119.95 -0.000518 -0.10 119.85 27. A(C 1,C 0,C 9) 123.19 0.001009 0.21 123.40 28. A(C 2,C 1,H 12) 107.01 -0.010437 1.69 108.71 29. A(C 0,C 1,H 12) 111.66 0.005927 -1.14 110.52 30. A(H 11,C 1,H 12) 109.65 0.007324 -1.93 107.72 31. A(C 2,C 1,H 11) 109.93 0.001279 -0.11 109.82 32. A(C 0,C 1,H 11) 104.32 -0.005595 1.11 105.43 33. A(C 0,C 1,C 2) 114.24 0.002319 0.19 114.42 34. A(H 13,C 2,H 14) 107.48 0.004928 -1.06 106.41 35. A(C 3,C 2,H 14) 107.61 -0.008548 1.16 108.76 36. A(C 1,C 2,H 14) 113.47 0.005573 -0.91 112.56 37. A(C 1,C 2,C 3) 110.18 -0.005890 1.49 111.67 38. A(C 1,C 2,H 13) 111.71 0.004669 -0.82 110.88 39. A(C 3,C 2,H 13) 106.04 -0.001442 0.25 106.28 40. A(C 6,C 3,H 15) 108.49 0.000189 -0.60 107.88 41. A(C 4,C 3,H 15) 113.04 0.006164 -1.81 111.23 42. A(C 4,C 3,C 6) 111.03 -0.004261 1.36 112.39 43. A(C 2,C 3,C 4) 109.68 -0.006490 1.25 110.92 44. A(C 2,C 3,C 6) 104.04 -0.000665 1.23 105.27 45. A(C 2,C 3,H 15) 110.18 0.004596 -1.20 108.98 46. A(C 5,C 4,H 16) 121.30 0.006718 -0.80 120.50 47. A(C 3,C 4,H 16) 117.16 0.006983 -0.91 116.25 48. A(C 3,C 4,C 5) 121.54 -0.013701 1.72 123.26 49. A(C 4,C 5,H 18) 118.50 -0.006433 0.98 119.48 50. A(C 4,C 5,H 17) 117.66 -0.005659 0.87 118.54 51. A(H 17,C 5,H 18) 123.83 0.012092 -1.85 121.98 52. A(C 3,C 6,C 7) 112.85 -0.001399 0.50 113.35 53. A(C 7,C 6,C 9) 113.35 0.000225 -0.03 113.32 54. A(C 3,C 6,C 9) 102.59 -0.005388 2.18 104.77 55. A(C 9,C 6,H 19) 108.81 -0.001237 -0.16 108.65 56. A(C 7,C 6,H 19) 108.84 0.002767 -0.92 107.92 57. A(C 3,C 6,H 19) 110.22 0.004802 -1.50 108.73 58. A(C 8,C 7,H 20) 119.50 0.003472 -0.37 119.13 59. A(C 6,C 7,H 20) 118.37 0.008380 -1.11 117.26 60. A(C 6,C 7,C 8) 122.13 -0.011852 1.48 123.61 61. A(H 21,C 8,H 22) 123.36 0.011444 -1.76 121.61 62. A(C 7,C 8,H 22) 120.51 -0.002158 0.39 120.90 63. A(C 7,C 8,H 21) 116.13 -0.009286 1.36 117.49 64. A(C 0,C 9,C 6) 118.01 -0.006048 1.49 119.49 65. A(C 6,C 9,H 23) 121.15 0.004741 -1.02 120.13 66. A(C 0,C 9,H 23) 120.84 0.001307 -0.47 120.37 67. D(H 11,C 1,C 0,C 9) -105.99 0.003884 -2.19 -108.17 68. D(H 12,C 1,C 0,C 9) 135.67 -0.004513 0.03 135.69 69. D(H 11,C 1,C 0,H 10) 74.01 0.002237 -1.41 72.60 70. D(C 2,C 1,C 0,H 10) -165.93 0.001361 -0.70 -166.63 71. D(C 2,C 1,C 0,C 9) 14.07 0.003009 -1.48 12.59 72. D(C 3,C 2,C 1,H 11) 136.50 -0.004806 1.58 138.08 73. D(H 13,C 2,C 1,H 12) 137.92 0.001236 -0.55 137.37 74. D(H 13,C 2,C 1,H 11) 18.91 -0.002143 0.83 19.74 75. D(H 13,C 2,C 1,C 0) -97.95 0.002593 -0.61 -98.57 76. D(C 3,C 2,C 1,C 0) 19.64 -0.000069 0.13 19.77 77. D(C 3,C 2,C 1,H 12) -104.49 -0.001427 0.20 -104.29 78. D(C 6,C 3,C 2,C 1) -63.94 -0.008012 3.41 -60.53 79. D(C 4,C 3,C 2,H 14) 53.04 0.002916 -0.03 53.01 80. D(C 4,C 3,C 2,H 13) -61.74 0.001917 0.54 -61.20 81. D(C 6,C 3,C 2,H 14) 171.88 -0.005548 2.83 174.71 82. D(C 6,C 3,C 2,H 13) 57.10 -0.006547 3.40 60.50 83. D(C 4,C 3,C 2,C 1) 177.22 0.000453 0.55 177.77 84. D(H 16,C 4,C 3,C 6) -60.00 0.002886 -1.10 -61.10 85. D(H 16,C 4,C 3,C 2) 54.43 -0.004134 1.89 56.32 86. D(C 5,C 4,C 3,H 15) -2.19 0.000994 0.06 -2.13 87. D(C 5,C 4,C 3,C 6) 120.00 0.002518 -1.03 118.97 88. D(C 5,C 4,C 3,C 2) -125.57 -0.004501 1.97 -123.60 89. D(H 18,C 5,C 4,H 16) -0.00 -0.000065 -0.03 -0.03 90. D(H 18,C 5,C 4,C 3) 180.00 0.000317 -0.11 179.89 91. D(H 17,C 5,C 4,H 16) 180.00 -0.000069 -0.03 179.97 92. D(H 17,C 5,C 4,C 3) -0.00 0.000313 -0.11 -0.11 93. D(C 9,C 6,C 3,C 2) 75.23 0.012171 -5.19 70.04 94. D(C 7,C 6,C 3,H 15) 80.26 0.003224 -2.54 77.73 95. D(C 7,C 6,C 3,C 4) -44.53 -0.001838 -0.74 -45.27 96. D(C 9,C 6,C 3,C 4) -166.87 0.002082 -2.36 -169.23 97. D(C 7,C 6,C 3,C 2) -162.44 0.008250 -3.57 -166.01 98. D(C 9,C 6,C 3,H 15) -42.07 0.007145 -4.15 -46.23 99. D(H 20,C 7,C 6,C 9) 60.00 -0.003574 1.50 61.50 100. D(H 20,C 7,C 6,C 3) -56.09 0.004154 -1.62 -57.70 101. D(C 8,C 7,C 6,H 19) 1.22 -0.002485 0.56 1.77 102. D(C 8,C 7,C 6,C 9) -120.00 -0.003027 1.43 -118.57 103. D(C 8,C 7,C 6,C 3) 123.91 0.004700 -1.69 122.23 104. D(H 22,C 8,C 7,H 20) -0.00 0.000305 -0.05 -0.05 105. D(H 22,C 8,C 7,C 6) 180.00 -0.000248 0.02 180.02 106. D(H 21,C 8,C 7,H 20) 180.00 0.000430 -0.12 179.88 107. D(H 21,C 8,C 7,C 6) 0.00 -0.000123 -0.05 -0.05 108. D(H 23,C 9,C 6,C 7) 13.86 0.001861 0.00 13.86 109. D(H 23,C 9,C 6,C 3) 135.86 -0.003211 2.00 137.85 110. D(C 0,C 9,C 6,H 19) 72.62 -0.001857 2.09 74.71 111. D(C 0,C 9,C 6,C 7) -166.15 0.000936 0.79 -165.36 112. D(C 0,C 9,C 6,C 3) -44.14 -0.004135 2.78 -41.36 113. D(H 23,C 9,C 0,H 10) 0.00 0.001236 -0.31 -0.31 114. D(H 23,C 9,C 0,C 1) 180.00 -0.000460 0.50 180.49 115. D(C 6,C 9,C 0,H 10) -180.00 0.002158 -1.09 -181.09 116. D(C 6,C 9,C 0,C 1) 0.00 0.000462 -0.29 -0.29 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.416 %) Internal coordinates : 0.000 s ( 0.437 %) B/P matrices and projection : 0.001 s (17.579 %) Hessian update/contruction : 0.000 s ( 5.908 %) Making the step : 0.001 s (27.148 %) Converting the step to Cartesian: 0.000 s ( 1.685 %) Storing new data : 0.000 s ( 0.478 %) Checking convergence : 0.000 s ( 0.395 %) Final printing : 0.002 s (45.954 %) Total time : 0.005 s Time for energy+gradient : 5.912 s Time for complete geometry iter : 6.563 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.957958 2.219759 0.584464 C -0.463887 2.505369 0.181682 C -1.268625 1.263850 -0.226206 C -0.630267 -0.031838 0.315752 C -1.458606 -1.228622 -0.046836 C -1.943451 -2.093196 0.862679 C 0.801193 -0.081394 -0.321215 C 1.461275 -1.412040 -0.190728 C 1.893895 -2.134462 -1.239239 C 1.567582 1.039842 0.363498 H 1.500059 3.029013 1.095236 H -0.392598 3.210970 -0.681531 H -1.003408 3.026763 1.000932 H -1.298830 1.157469 -1.331712 H -2.323869 1.310540 0.113062 H -0.511771 0.056064 1.411847 H -1.660716 -1.374295 -1.120374 H -1.721810 -1.917361 1.924363 H -2.545269 -2.948940 0.527974 H 0.717863 0.154675 -1.404890 H 1.593870 -1.813369 0.830497 H 1.746253 -1.709919 -2.244828 H 2.374038 -3.109997 -1.091702 H 2.609123 0.881120 0.687274 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.810278 4.194737 1.104476 1 C 6.0000 0 12.011 -0.876619 4.734462 0.343328 2 C 6.0000 0 12.011 -2.397355 2.388330 -0.427468 3 C 6.0000 0 12.011 -1.191033 -0.060165 0.596685 4 C 6.0000 0 12.011 -2.756366 -2.321760 -0.088508 5 C 6.0000 0 12.011 -3.672590 -3.955566 1.630227 6 C 6.0000 0 12.011 1.514035 -0.153811 -0.607008 7 C 6.0000 0 12.011 2.761410 -2.668369 -0.360423 8 C 6.0000 0 12.011 3.578943 -4.033549 -2.341822 9 C 6.0000 0 12.011 2.962301 1.965017 0.686912 10 H 1.0000 0 1.008 2.834700 5.724005 2.069696 11 H 1.0000 0 1.008 -0.741902 6.067853 -1.287907 12 H 1.0000 0 1.008 -1.896167 5.719754 1.891486 13 H 1.0000 0 1.008 -2.454433 2.187300 -2.516572 14 H 1.0000 0 1.008 -4.391476 2.476562 0.213657 15 H 1.0000 0 1.008 -0.967108 0.105946 2.668004 16 H 1.0000 0 1.008 -3.138298 -2.597042 -2.117200 17 H 1.0000 0 1.008 -3.253750 -3.623287 3.636519 18 H 1.0000 0 1.008 -4.809862 -5.572690 0.997726 19 H 1.0000 0 1.008 1.356564 0.292293 -2.654857 20 H 1.0000 0 1.008 3.011978 -3.426772 1.569412 21 H 1.0000 0 1.008 3.299940 -3.231279 -4.242111 22 H 1.0000 0 1.008 4.486281 -5.877043 -2.063017 23 H 1.0000 0 1.008 4.930527 1.665076 1.298760 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505140941712 0.00000000 0.00000000 C 2 1 0 1.534713814135 114.39068790 0.00000000 C 3 2 1 1.542733635162 111.65883041 19.74638771 C 4 3 2 1.499969675672 110.89637472 177.78184085 C 5 4 3 1.345280483062 123.25521296 236.38131158 C 4 3 2 1.567565352421 105.16862223 299.50892148 C 7 4 3 1.491092060506 113.38449590 194.00301475 C 8 7 4 1.344778562742 123.61311716 122.24720351 C 1 2 3 1.346354926698 123.37501301 12.57230284 H 1 2 3 1.099842375075 116.76089166 193.37095262 H 2 1 3 1.117179404005 105.44648973 239.23634671 H 2 1 3 1.110903089831 110.51763435 123.09559466 H 3 2 1 1.111023532073 110.86505045 261.43760022 H 3 2 1 1.109424236462 112.54624715 142.38972491 H 4 3 2 1.105979794685 109.01037052 54.99272289 H 5 4 3 1.102066777392 116.24513640 56.30929238 H 6 5 4 1.098733587297 118.53724289 359.89224942 H 6 5 4 1.098413663171 119.48134494 179.88984207 H 7 4 3 1.112215803882 108.71051190 314.04009761 H 8 7 4 1.105236412100 117.25887488 302.31767264 H 9 8 7 1.101474040670 117.49299301 359.94826675 H 9 8 7 1.097256483126 120.90038092 180.01853441 H 10 1 2 1.102193266846 120.38917549 180.53163621 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.844304172789 0.00000000 0.00000000 C 2 1 0 2.900188802660 114.39068790 0.00000000 C 3 2 1 2.915344068046 111.65883041 19.74638771 C 4 3 2 2.834531896207 110.89637472 177.78184085 C 5 4 3 2.542211686296 123.25521296 236.38131158 C 4 3 2 2.962269213100 105.16862223 299.50892148 C 7 4 3 2.817755634821 113.38449590 194.00301475 C 8 7 4 2.541263194351 123.61311716 122.24720351 C 1 2 3 2.544242090514 123.37501301 12.57230284 H 1 2 3 2.078400879374 116.76089166 193.37095262 H 2 1 3 2.111163116026 105.44648973 239.23634671 H 2 1 3 2.099302601107 110.51763435 123.09559466 H 3 2 1 2.099530203960 110.86505045 261.43760022 H 3 2 1 2.096507973248 112.54624715 142.38972491 H 4 3 2 2.089998921606 109.01037052 54.99272289 H 5 4 3 2.082604390565 116.24513640 56.30929238 H 6 5 4 2.076305574131 118.53724289 359.89224942 H 6 5 4 2.075701005150 119.48134494 179.88984207 H 7 4 3 2.101783271155 108.71051190 314.04009761 H 8 7 4 2.088594132106 117.25887488 302.31767264 H 9 8 7 2.081484280490 117.49299301 359.94826675 H 9 8 7 2.073514251777 120.90038092 180.01853441 H 10 1 2 2.082843420991 120.38917549 180.53163621 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4854 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12171 la=0 lb=0: 1603 shell pairs la=1 lb=0: 1819 shell pairs la=1 lb=1: 541 shell pairs la=2 lb=0: 528 shell pairs la=2 lb=1: 311 shell pairs la=2 lb=2: 52 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.82 MB left = 4086.18 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 509.607521971595 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.343e-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 ... 104522 Total number of batches ... 1646 Average number of points per batch ... 63 Average number of grid points per atom ... 4355 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.5995190705407367 0.00e+00 1.54e-03 1.16e-02 2.05e-02 0.700 0.1 2 -388.6011082076392995 -1.59e-03 1.32e-03 9.94e-03 1.58e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6022935310063531 -1.19e-03 9.87e-04 7.69e-03 1.15e-02 0.700 0.1 4 -388.6031253507916290 -8.32e-04 2.38e-03 1.80e-02 8.14e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6050757130265083 -1.95e-03 9.47e-05 6.41e-04 4.09e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6050778356622004 -2.12e-06 7.85e-05 6.17e-04 8.62e-05 0.1 7 -388.6050774010095665 4.35e-07 4.45e-05 3.78e-04 1.18e-04 0.1 8 -388.6050785396715810 -1.14e-06 3.38e-05 2.66e-04 7.26e-05 0.1 9 -388.6050782076856649 3.32e-07 2.53e-05 1.89e-04 1.47e-04 0.1 10 -388.6050786122882528 -4.05e-07 6.73e-06 5.82e-05 6.77e-06 0.1 11 -388.6050786049671615 7.32e-09 4.28e-06 4.60e-05 1.67e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60507861609130 Eh -10574.48179 eV Components: Nuclear Repulsion : 509.60752197159513 Eh 13867.12566 eV Electronic Energy : -898.21260058768644 Eh -24441.60745 eV One Electron Energy: -1533.43716072169241 Eh -41726.94650 eV Two Electron Energy: 635.22456013400597 Eh 17285.33905 eV Virial components: Potential Energy : -772.57578601699959 Eh -21022.85592 eV Kinetic Energy : 383.97070740090828 Eh 10448.37413 eV Virial Ratio : 2.01206959574222 DFT components: N(Alpha) : 37.000000857731 electrons N(Beta) : 37.000000857731 electrons N(Total) : 74.000001715462 electrons E(X) : -56.332354069548 Eh E(C) : -2.430221785477 Eh E(XC) : -58.762575855026 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.3211e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.6007e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.2828e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.0914e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6724e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8673e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.025030349 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.630108965366 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000229844 0.000470905 0.000151979 2 C : -0.000134877 0.000481661 0.000015429 3 C : -0.000359504 0.000310951 -0.000130635 4 C : -0.000214371 -0.000001083 0.000083645 5 C : -0.000520105 -0.000322909 0.000004448 6 C : -0.000464148 -0.000424293 0.000240001 7 C : 0.000238610 -0.000019989 -0.000102965 8 C : 0.000480246 -0.000367524 -0.000072875 9 C : 0.000413419 -0.000412159 -0.000306136 10 C : 0.000445137 0.000271651 0.000147767 11 H : 0.000070578 0.000103094 0.000049142 12 H : -0.000031273 0.000129872 -0.000021822 13 H : -0.000045457 0.000121825 0.000031310 14 H : -0.000114535 0.000085638 -0.000080711 15 H : -0.000130696 0.000088467 -0.000008919 16 H : -0.000057039 -0.000011053 0.000064567 17 H : -0.000145890 -0.000093742 -0.000042747 18 H : -0.000092479 -0.000098839 0.000079820 19 H : -0.000066540 -0.000075172 0.000023554 20 H : 0.000081070 -0.000018381 -0.000072620 21 H : 0.000133206 -0.000115137 0.000024979 22 H : 0.000083997 -0.000091604 -0.000094237 23 H : 0.000056873 -0.000074998 -0.000035877 24 H : 0.000143936 0.000062819 0.000052905 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 ... 0.0017680096 RMS gradient ... 0.0002083619 MAX gradient ... 0.0005201052 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000200577 0.000657843 -0.005205100 2 C : -0.001828255 -0.004279033 0.003641417 3 C : 0.000931734 0.008546062 -0.000150334 4 C : 0.002861738 -0.000802438 0.019160764 5 C : -0.001536330 -0.001236215 -0.008590966 6 C : -0.001305837 -0.004294257 0.010064954 7 C : -0.003175023 -0.002180947 -0.013573593 8 C : -0.004202189 0.006389081 -0.000004028 9 C : 0.003250249 -0.006031525 -0.005821936 10 C : 0.000122598 -0.003423582 0.004928072 11 H : -0.001621927 -0.001959914 -0.000559279 12 H : 0.005869323 -0.002157737 -0.003824015 13 H : -0.003313381 -0.004163825 0.000298666 14 H : 0.001758229 -0.001524526 0.000097344 15 H : -0.000470990 -0.003823728 -0.000303134 16 H : 0.000573612 0.003635573 -0.003044555 17 H : 0.000200211 0.000899350 0.002237845 18 H : 0.002712429 0.004720434 -0.003365188 19 H : 0.001377971 0.002742766 -0.005309022 20 H : 0.001774075 0.001057245 0.001132916 21 H : 0.000594795 -0.001063255 -0.001135169 22 H : -0.002833622 0.005334355 0.003667367 23 H : -0.001211006 0.001821416 0.004005157 24 H : -0.000327824 0.001136859 0.001651815 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000784514 -0.0000215350 -0.0000235247 Norm of the Cartesian gradient ... 0.0372245223 RMS gradient ... 0.0043869520 MAX gradient ... 0.0191607641 ------- TIMINGS ------- Total SCF gradient time .... 0.725 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.029 sec ( 4.0%) RI-J Coulomb gradient .... 0.146 sec ( 20.2%) XC gradient .... 0.515 sec ( 71.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 116 Current Energy .... -388.630108965 Eh Current gradient norm .... 0.037224522 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 .... 0.948421594 Lowest eigenvalues of augmented Hessian: -0.006730146 0.014625144 0.015186103 0.016894099 0.023318615 Length of the computed step .... 0.334251981 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013609 iter: 5 x= 0.000065 g= 37.055228 f(x)= 0.211260 iter: 10 x= -0.011017 g= 4.175440 f(x)= 0.000000 The output lambda is .... -0.011017 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0278543007 Transforming coordinates: Iter 0: RMS(Cart)= 0.0992857432 RMS(Int)= 0.5840178396 Iter 5: RMS(Cart)= 0.0000000839 RMS(Int)= 0.0000000669 done Storing new coordinates .... done The predicted energy change is .... -0.003646143 Previously predicted energy change .... -0.014175843 Actually observed energy change .... -0.015210515 Ratio of predicted to observed change .... 1.072988397 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0152105150 0.0000050000 NO RMS gradient 0.0028221041 0.0001000000 NO MAX gradient 0.0093705257 0.0003000000 NO RMS step 0.0278543007 0.0020000000 NO MAX step 0.0921238454 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0141 Max(Angles) 2.07 Max(Dihed) 5.28 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5051 -0.003847 0.0037 1.5089 2. B(C 2,C 1) 1.5347 -0.009371 0.0141 1.5488 3. B(C 3,C 2) 1.5427 -0.003729 0.0078 1.5506 4. B(C 4,C 3) 1.5000 -0.001862 0.0030 1.5030 5. B(C 5,C 4) 1.3453 -0.002098 0.0023 1.3476 6. B(C 6,C 3) 1.5676 -0.001622 0.0052 1.5728 7. B(C 7,C 6) 1.4911 -0.007642 0.0118 1.5029 8. B(C 8,C 7) 1.3448 -0.002303 0.0025 1.3473 9. B(C 9,C 6) 1.5210 -0.001395 0.0043 1.5253 10. B(C 9,C 0) 1.3464 -0.003227 0.0029 1.3493 11. B(H 10,C 0) 1.0998 -0.002502 0.0046 1.1044 12. B(H 11,C 1) 1.1172 0.001967 -0.0043 1.1129 13. B(H 12,C 1) 1.1109 -0.000125 0.0002 1.1112 14. B(H 13,C 2) 1.1110 0.000002 0.0001 1.1111 15. B(H 14,C 2) 1.1094 0.000194 -0.0005 1.1090 16. B(H 15,C 3) 1.1060 -0.002667 0.0054 1.1113 17. B(H 16,C 4) 1.1021 -0.002336 0.0045 1.1066 18. B(H 17,C 5) 1.0987 -0.001948 0.0037 1.1024 19. B(H 18,C 5) 1.0984 -0.001275 0.0024 1.1008 20. B(H 19,C 6) 1.1122 -0.001012 0.0022 1.1144 21. B(H 20,C 7) 1.1052 -0.000591 0.0012 1.1064 22. B(H 21,C 8) 1.1015 -0.000913 0.0018 1.1033 23. B(H 22,C 8) 1.0973 -0.001610 0.0030 1.1002 24. B(H 23,C 9) 1.1022 0.000011 -0.0000 1.1022 25. A(C 1,C 0,H 10) 116.76 -0.000329 -0.09 116.67 26. A(C 9,C 0,H 10) 119.86 0.000120 -0.18 119.68 27. A(C 1,C 0,C 9) 123.38 0.000216 0.27 123.65 28. A(C 2,C 1,H 12) 108.72 -0.005740 1.35 110.07 29. A(C 0,C 1,H 12) 110.52 0.003048 -1.00 109.52 30. A(H 11,C 1,H 12) 107.72 0.004070 -1.75 105.97 31. A(C 2,C 1,H 11) 109.82 0.001386 -0.25 109.57 32. A(C 0,C 1,H 11) 105.45 -0.004673 1.57 107.02 33. A(C 0,C 1,C 2) 114.39 0.002264 -0.08 114.31 34. A(H 13,C 2,H 14) 106.41 0.001744 -0.54 105.87 35. A(C 3,C 2,H 14) 108.75 -0.003879 0.64 109.39 36. A(C 1,C 2,H 14) 112.55 0.003535 -1.31 111.24 37. A(C 1,C 2,C 3) 111.66 -0.002679 1.27 112.92 38. A(C 1,C 2,H 13) 110.87 0.002622 -0.59 110.28 39. A(C 3,C 2,H 13) 106.28 -0.001502 0.64 106.92 40. A(C 6,C 3,H 15) 107.90 0.000273 -0.51 107.39 41. A(C 4,C 3,H 15) 111.23 0.002682 -1.42 109.82 42. A(C 4,C 3,C 6) 112.39 -0.001136 0.40 112.79 43. A(C 2,C 3,C 4) 110.90 -0.002485 0.54 111.44 44. A(C 2,C 3,C 6) 105.17 -0.001042 1.66 106.83 45. A(C 2,C 3,H 15) 109.01 0.001639 -0.48 108.53 46. A(C 5,C 4,H 16) 120.50 0.003627 -0.70 119.80 47. A(C 3,C 4,H 16) 116.25 0.002848 -0.57 115.67 48. A(C 3,C 4,C 5) 123.26 -0.006475 1.27 124.53 49. A(C 4,C 5,H 18) 119.48 -0.004079 1.00 120.48 50. A(C 4,C 5,H 17) 118.54 -0.004289 1.05 119.58 51. A(H 17,C 5,H 18) 121.98 0.008369 -2.04 119.94 52. A(C 3,C 6,C 7) 113.38 -0.000264 -0.12 113.27 53. A(C 7,C 6,C 9) 113.29 0.000409 -0.45 112.84 54. A(C 3,C 6,C 9) 104.71 -0.002459 2.07 106.78 55. A(C 9,C 6,H 19) 108.66 -0.001145 0.20 108.85 56. A(C 7,C 6,H 19) 107.93 0.000667 -0.41 107.52 57. A(C 3,C 6,H 19) 108.71 0.002822 -1.26 107.46 58. A(C 8,C 7,H 20) 119.13 0.000742 -0.08 119.04 59. A(C 6,C 7,H 20) 117.26 0.003992 -0.84 116.41 60. A(C 6,C 7,C 8) 123.61 -0.004734 0.93 124.54 61. A(H 21,C 8,H 22) 121.61 0.007813 -1.91 119.69 62. A(C 7,C 8,H 22) 120.90 -0.001042 0.34 121.24 63. A(C 7,C 8,H 21) 117.49 -0.006771 1.58 119.07 64. A(C 0,C 9,C 6) 119.46 -0.002962 1.45 120.91 65. A(C 6,C 9,H 23) 120.15 0.003184 -1.15 119.00 66. A(C 0,C 9,H 23) 120.39 -0.000214 -0.31 120.08 67. D(H 11,C 1,C 0,C 9) -108.19 0.001914 -2.67 -110.86 68. D(H 12,C 1,C 0,C 9) 135.67 -0.001786 -1.01 134.66 69. D(H 11,C 1,C 0,H 10) 72.61 0.001379 -2.85 69.76 70. D(C 2,C 1,C 0,H 10) -166.63 0.001212 -2.14 -168.77 71. D(C 2,C 1,C 0,C 9) 12.57 0.001747 -1.96 10.61 72. D(C 3,C 2,C 1,H 11) 138.06 -0.003545 2.75 140.81 73. D(H 13,C 2,C 1,H 12) 137.38 0.000703 0.07 137.45 74. D(H 13,C 2,C 1,H 11) 19.75 -0.001647 1.52 21.27 75. D(H 13,C 2,C 1,C 0) -98.56 0.001861 -0.25 -98.82 76. D(C 3,C 2,C 1,C 0) 19.75 -0.000037 0.98 20.73 77. D(C 3,C 2,C 1,H 12) -104.31 -0.001195 1.30 -103.01 78. D(C 6,C 3,C 2,C 1) -60.49 -0.003414 2.40 -58.09 79. D(C 4,C 3,C 2,H 14) 53.00 0.000095 1.09 54.08 80. D(C 4,C 3,C 2,H 13) -61.20 0.000668 1.10 -60.10 81. D(C 6,C 3,C 2,H 14) 174.72 -0.003294 2.77 177.50 82. D(C 6,C 3,C 2,H 13) 60.52 -0.002722 2.79 63.32 83. D(C 4,C 3,C 2,C 1) 177.78 -0.000024 0.72 178.50 84. D(H 16,C 4,C 3,C 6) -61.09 0.001423 -0.46 -61.54 85. D(H 16,C 4,C 3,C 2) 56.31 -0.002263 2.16 58.47 86. D(C 5,C 4,C 3,H 15) -2.13 -0.000066 0.83 -1.29 87. D(C 5,C 4,C 3,C 6) 118.98 0.001408 -0.57 118.41 88. D(C 5,C 4,C 3,C 2) -123.62 -0.002279 2.05 -121.57 89. D(H 18,C 5,C 4,H 16) -0.04 0.000052 -0.12 -0.16 90. D(H 18,C 5,C 4,C 3) 179.89 0.000067 -0.00 179.89 91. D(H 17,C 5,C 4,H 16) 179.97 0.000063 -0.14 179.83 92. D(H 17,C 5,C 4,C 3) -0.11 0.000078 -0.02 -0.13 93. D(C 9,C 6,C 3,C 2) 70.02 0.005656 -5.22 64.80 94. D(C 7,C 6,C 3,H 15) 77.76 0.002795 -4.52 73.24 95. D(C 7,C 6,C 3,C 4) -45.24 -0.000043 -2.63 -47.87 96. D(C 9,C 6,C 3,C 4) -169.22 0.001325 -3.39 -172.61 97. D(C 7,C 6,C 3,C 2) -166.00 0.004288 -4.46 -170.46 98. D(C 9,C 6,C 3,H 15) -46.22 0.004163 -5.28 -51.50 99. D(H 20,C 7,C 6,C 9) 61.48 -0.001318 0.97 62.46 100. D(H 20,C 7,C 6,C 3) -57.68 0.001805 -1.32 -59.00 101. D(C 8,C 7,C 6,H 19) 1.77 -0.001698 0.65 2.41 102. D(C 8,C 7,C 6,C 9) -118.59 -0.000974 0.97 -117.62 103. D(C 8,C 7,C 6,C 3) 122.25 0.002149 -1.32 120.93 104. D(H 22,C 8,C 7,H 20) -0.05 0.000204 -0.04 -0.09 105. D(H 22,C 8,C 7,C 6) -179.98 -0.000148 -0.03 -180.02 106. D(H 21,C 8,C 7,H 20) 179.88 0.000248 -0.07 179.80 107. D(H 21,C 8,C 7,C 6) -0.05 -0.000104 -0.07 -0.12 108. D(H 23,C 9,C 6,C 7) 13.86 -0.000203 2.16 16.02 109. D(H 23,C 9,C 6,C 3) 137.90 -0.001997 3.15 141.05 110. D(C 0,C 9,C 6,H 19) 74.72 -0.001219 3.55 78.27 111. D(C 0,C 9,C 6,C 7) -165.34 -0.000909 2.88 -162.46 112. D(C 0,C 9,C 6,C 3) -41.30 -0.002703 3.87 -37.43 113. D(H 23,C 9,C 0,H 10) -0.29 0.000263 0.03 -0.26 114. D(H 23,C 9,C 0,C 1) -179.47 -0.000285 -0.15 -179.61 115. D(C 6,C 9,C 0,H 10) 178.90 0.000998 -0.69 178.22 116. D(C 6,C 9,C 0,C 1) -0.27 0.000450 -0.87 -1.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.813 %) Internal coordinates : 0.000 s ( 1.318 %) B/P matrices and projection : 0.002 s (42.631 %) Hessian update/contruction : 0.000 s ( 5.139 %) Making the step : 0.001 s (28.179 %) Converting the step to Cartesian: 0.000 s ( 1.537 %) Storing new data : 0.000 s ( 0.373 %) Checking convergence : 0.000 s ( 0.461 %) Final printing : 0.001 s (19.504 %) Total time : 0.005 s Time for energy+gradient : 5.059 s Time for complete geometry iter : 5.697 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.979793 2.253009 0.540486 C -0.468629 2.536081 0.224991 C -1.287264 1.285082 -0.180261 C -0.637394 -0.040048 0.295379 C -1.474744 -1.229308 -0.083326 C -1.975800 -2.121100 0.793911 C 0.803596 -0.084152 -0.331764 C 1.490394 -1.409453 -0.156985 C 1.929309 -2.181831 -1.169842 C 1.582357 1.072773 0.285596 H 1.552938 3.068976 1.015296 H -0.482809 3.276106 -0.606069 H -0.946081 3.040779 1.092159 H -1.373646 1.224514 -1.286363 H -2.326748 1.343322 0.201662 H -0.518314 -0.000046 1.399590 H -1.673323 -1.350853 -1.165113 H -1.773361 -1.998125 1.870594 H -2.583756 -2.968820 0.442569 H 0.696781 0.096843 -1.426160 H 1.634109 -1.755874 0.883944 H 1.783333 -1.838312 -2.208038 H 2.426407 -3.144682 -0.979185 H 2.642854 0.925120 0.546928 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.851540 4.257570 1.021371 1 C 6.0000 0 12.011 -0.885581 4.792499 0.425171 2 C 6.0000 0 12.011 -2.432576 2.428453 -0.340644 3 C 6.0000 0 12.011 -1.204500 -0.075680 0.558185 4 C 6.0000 0 12.011 -2.786862 -2.323055 -0.157464 5 C 6.0000 0 12.011 -3.733722 -4.008297 1.500275 6 C 6.0000 0 12.011 1.518576 -0.159025 -0.626943 7 C 6.0000 0 12.011 2.816436 -2.663480 -0.296658 8 C 6.0000 0 12.011 3.645866 -4.123064 -2.210681 9 C 6.0000 0 12.011 2.990221 2.027247 0.539698 10 H 1.0000 0 1.008 2.934627 5.799524 1.918631 11 H 1.0000 0 1.008 -0.912377 6.190944 -1.145305 12 H 1.0000 0 1.008 -1.787834 5.746239 2.063881 13 H 1.0000 0 1.008 -2.595814 2.313997 -2.430874 14 H 1.0000 0 1.008 -4.396917 2.538510 0.381086 15 H 1.0000 0 1.008 -0.979472 -0.000087 2.644841 16 H 1.0000 0 1.008 -3.162123 -2.552743 -2.201745 17 H 1.0000 0 1.008 -3.351167 -3.775910 3.534911 18 H 1.0000 0 1.008 -4.882592 -5.610256 0.836334 19 H 1.0000 0 1.008 1.316725 0.183006 -2.695053 20 H 1.0000 0 1.008 3.088018 -3.318120 1.670413 21 H 1.0000 0 1.008 3.370011 -3.473907 -4.172588 22 H 1.0000 0 1.008 4.585244 -5.942587 -1.850392 23 H 1.0000 0 1.008 4.994271 1.748223 1.033545 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.509169502736 0.00000000 0.00000000 C 2 1 0 1.548997150278 114.23180220 0.00000000 C 3 2 1 1.550655890069 112.85638290 20.69801881 C 4 3 2 1.502967907692 111.43302360 178.53166974 C 5 4 3 1.347551687193 124.52607628 238.36179306 C 4 3 2 1.572165190374 106.60317337 302.03185646 C 7 4 3 1.502884394392 113.40355178 189.54993232 C 8 7 4 1.347254452787 124.54163933 121.00177563 C 1 2 3 1.349447890883 123.58092576 10.57743831 H 1 2 3 1.104419346467 116.70282440 191.24671448 H 2 1 3 1.112878879284 107.04172800 238.52502046 H 2 1 3 1.111152786870 109.53855539 124.04988860 H 3 2 1 1.111121668186 110.21538556 261.21626916 H 3 2 1 1.108956702172 111.27645750 144.12538653 H 4 3 2 1.111333175298 108.59734110 57.47984925 H 5 4 3 1.106557512809 115.67248169 58.40666349 H 6 5 4 1.102429475447 119.58295523 359.87548538 H 6 5 4 1.100763923359 120.47979253 179.89054098 H 7 4 3 1.114393145383 107.41778522 308.22205064 H 8 7 4 1.106433470524 116.41500398 301.06820152 H 9 8 7 1.103252567404 119.06809026 359.87442231 H 9 8 7 1.100244005917 121.23998085 179.98183239 H 10 1 2 1.102157562024 120.13443460 180.47280482 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.851917049837 0.00000000 0.00000000 C 2 1 0 2.927180396249 114.23180220 0.00000000 C 3 2 1 2.930314960183 112.85638290 20.69801881 C 4 3 2 2.840197733610 111.43302360 178.53166974 C 5 4 3 2.546503640099 124.52607628 238.36179306 C 4 3 2 2.970961647092 106.60317337 302.03185646 C 7 4 3 2.840039916344 113.40355178 189.54993232 C 8 7 4 2.545941948474 124.54163933 121.00177563 C 1 2 3 2.550086945767 123.58092576 10.57743831 H 1 2 3 2.087050101827 116.70282440 191.24671448 H 2 1 3 2.103036302073 107.04172800 238.52502046 H 2 1 3 2.099774460128 109.53855539 124.04988860 H 3 2 1 2.099715654337 110.21538556 261.21626916 H 3 2 1 2.095624461482 111.27645750 144.12538653 H 4 3 2 2.100115344854 108.59734110 57.47984925 H 5 4 3 2.091090650642 115.67248169 58.40666349 H 6 5 4 2.083289790557 119.58295523 359.87548538 H 6 5 4 2.080142353250 120.47979253 179.89054098 H 7 4 3 2.105897850294 107.41778522 308.22205064 H 8 7 4 2.090856244694 116.41500398 301.06820152 H 9 8 7 2.084845208938 119.06809026 359.87442231 H 9 8 7 2.079159851671 121.23998085 179.98183239 H 10 1 2 2.082775948655 120.13443460 180.47280482 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4843 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12124 la=0 lb=0: 1600 shell pairs la=1 lb=0: 1818 shell pairs la=1 lb=1: 541 shell pairs la=2 lb=0: 527 shell pairs la=2 lb=1: 306 shell pairs la=2 lb=2: 51 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.80 MB left = 4086.20 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.193673668934 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.653e-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 ... 104598 Total number of batches ... 1645 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6031787293164257 0.00e+00 9.72e-04 5.79e-03 2.47e-02 0.700 0.1 2 -388.6050523675011732 -1.87e-03 8.70e-04 5.20e-03 1.91e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6064857491446105 -1.43e-03 6.70e-04 4.03e-03 1.38e-02 0.700 0.1 4 -388.6075019164746323 -1.02e-03 1.64e-03 9.95e-03 9.81e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6098823823520547 -2.38e-03 6.19e-05 4.38e-04 2.51e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6098837457597597 -1.36e-06 5.57e-05 4.44e-04 7.38e-05 0.1 7 -388.6098839208655704 -1.75e-07 3.53e-05 2.76e-04 1.08e-04 0.1 8 -388.6098839599769121 -3.91e-08 2.82e-05 2.12e-04 1.02e-04 0.1 9 -388.6098840991423344 -1.39e-07 1.49e-05 1.12e-04 2.51e-05 0.1 10 -388.6098841306484815 -3.15e-08 9.66e-06 7.01e-05 1.47e-05 0.1 11 -388.6098841488221183 -1.82e-08 2.96e-06 2.08e-05 3.42e-06 0.1 12 -388.6098841394941132 9.33e-09 1.79e-06 1.25e-05 4.23e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.60988414288369 Eh -10574.61255 eV Components: Nuclear Repulsion : 506.19367366893408 Eh 13774.23013 eV Electronic Energy : -894.80355781181777 Eh -24348.84268 eV One Electron Energy: -1526.64686670327796 Eh -41542.17321 eV Two Electron Energy: 631.84330889146020 Eh 17193.33053 eV Virial components: Potential Energy : -772.42446658298343 Eh -21018.73831 eV Kinetic Energy : 383.81458244009974 Eh 10444.12576 eV Virial Ratio : 2.01249379758397 DFT components: N(Alpha) : 37.000039054529 electrons N(Beta) : 37.000039054529 electrons N(Total) : 74.000078109058 electrons E(X) : -56.296727193014 Eh E(C) : -2.426329036565 Eh E(XC) : -58.723056229579 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.3280e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2466e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7865e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5062e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.2342e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.1625e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024751974 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.634636117330 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000234497 0.000471824 0.000138956 2 C : -0.000138069 0.000478589 0.000030063 3 C : -0.000361609 0.000310261 -0.000110826 4 C : -0.000217713 -0.000007620 0.000078418 5 C : -0.000516049 -0.000313943 -0.000007718 6 C : -0.000461428 -0.000420827 0.000219340 7 C : 0.000239312 -0.000024428 -0.000104230 8 C : 0.000479057 -0.000356240 -0.000056335 9 C : 0.000412245 -0.000415679 -0.000281545 10 C : 0.000445701 0.000272809 0.000118142 11 H : 0.000070802 0.000100855 0.000044569 12 H : -0.000033009 0.000126601 -0.000019104 13 H : -0.000042832 0.000119768 0.000036355 14 H : -0.000113423 0.000084259 -0.000076360 15 H : -0.000128462 0.000088963 -0.000001702 16 H : -0.000060955 -0.000018285 0.000065699 17 H : -0.000142979 -0.000091556 -0.000047199 18 H : -0.000090498 -0.000097567 0.000074770 19 H : -0.000065079 -0.000073871 0.000020575 20 H : 0.000079004 -0.000020798 -0.000076353 21 H : 0.000131978 -0.000112182 0.000031695 22 H : 0.000081597 -0.000091451 -0.000088307 23 H : 0.000056256 -0.000074877 -0.000031756 24 H : 0.000141656 0.000065394 0.000042851 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 ... 0.0017483493 RMS gradient ... 0.0002060449 MAX gradient ... 0.0005160491 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000292213 0.001615159 -0.002302027 2 C : -0.001767742 0.002966994 0.001163434 3 C : -0.002750460 0.003918615 -0.000724427 4 C : 0.000044235 -0.003753315 0.008183370 5 C : -0.000630365 0.000129440 -0.003587181 6 C : -0.002173924 -0.005145025 0.006516166 7 C : -0.000711989 -0.000543063 -0.007059388 8 C : -0.001660684 0.003144227 0.000468310 9 C : 0.003071460 -0.005815923 -0.005083569 10 C : 0.003938680 -0.001967593 0.002688248 11 H : -0.000259750 0.000201764 0.001034244 12 H : 0.003061846 -0.001934213 -0.001225465 13 H : -0.001089290 -0.001373690 -0.000365642 14 H : 0.000374233 -0.000660833 0.000320349 15 H : -0.000407900 -0.001529231 -0.000867781 16 H : 0.000117080 0.002094573 -0.000505991 17 H : 0.000017404 0.000611134 -0.000074293 18 H : 0.001888378 0.002999761 -0.000678575 19 H : 0.000269894 0.000895717 -0.003176617 20 H : 0.000443932 0.000495654 0.000580959 21 H : 0.000285924 -0.000760341 -0.000279833 22 H : -0.001747249 0.003374979 0.001244999 23 H : -0.000257730 0.000279513 0.002319242 24 H : -0.000348197 0.000755698 0.001411467 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001456447 -0.0003053645 0.0001386644 Norm of the Cartesian gradient ... 0.0212041809 RMS gradient ... 0.0024989367 MAX gradient ... 0.0081833698 ------- TIMINGS ------- Total SCF gradient time .... 0.729 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.044 sec ( 6.0%) RI-J Coulomb gradient .... 0.146 sec ( 20.1%) XC gradient .... 0.504 sec ( 69.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.634636117 Eh Current gradient norm .... 0.021204181 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 .... 0.932006764 Lowest eigenvalues of augmented Hessian: -0.003543570 0.014542436 0.014720026 0.016893967 0.021076734 Length of the computed step .... 0.388882244 The final length of the internal step .... 0.388882244 Converting the step to Cartesian space: Initial RMS(Int)= 0.0361068099 Transforming coordinates: Iter 0: RMS(Cart)= 0.1237382168 RMS(Int)= 0.5805479816 Iter 5: RMS(Cart)= 0.0000004088 RMS(Int)= 0.0000003151 done Storing new coordinates .... done The predicted energy change is .... -0.002039731 Previously predicted energy change .... -0.003646143 Actually observed energy change .... -0.004527152 Ratio of predicted to observed change .... 1.241627570 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0045271520 0.0000050000 NO RMS gradient 0.0013700239 0.0001000000 NO MAX gradient 0.0047976223 0.0003000000 NO RMS step 0.0361068099 0.0020000000 NO MAX step 0.1107182735 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0051 Max(Angles) 2.05 Max(Dihed) 6.34 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5092 0.000718 -0.0022 1.5070 2. B(C 2,C 1) 1.5490 0.000081 0.0029 1.5519 3. B(C 3,C 2) 1.5507 0.002622 -0.0021 1.5485 4. B(C 4,C 3) 1.5030 0.001000 -0.0006 1.5024 5. B(C 5,C 4) 1.3476 0.002568 -0.0018 1.3458 6. B(C 6,C 3) 1.5722 0.003740 -0.0046 1.5676 7. B(C 7,C 6) 1.5029 -0.000498 0.0051 1.5080 8. B(C 8,C 7) 1.3473 0.002737 -0.0019 1.3454 9. B(C 9,C 6) 1.5251 0.003195 -0.0027 1.5225 10. B(C 9,C 0) 1.3494 0.001788 -0.0008 1.3487 11. B(H 10,C 0) 1.1044 0.000459 0.0008 1.1052 12. B(H 11,C 1) 1.1129 -0.000412 -0.0003 1.1126 13. B(H 12,C 1) 1.1112 -0.000440 0.0013 1.1124 14. B(H 13,C 2) 1.1111 -0.000315 0.0008 1.1119 15. B(H 14,C 2) 1.1090 0.000004 -0.0001 1.1089 16. B(H 15,C 3) 1.1113 -0.000414 0.0028 1.1141 17. B(H 16,C 4) 1.1066 0.000001 0.0016 1.1082 18. B(H 17,C 5) 1.1024 0.000021 0.0013 1.1038 19. B(H 18,C 5) 1.1008 0.000174 0.0006 1.1014 20. B(H 19,C 6) 1.1144 -0.000531 0.0021 1.1164 21. B(H 20,C 7) 1.1064 0.000008 0.0004 1.1068 22. B(H 21,C 8) 1.1033 0.000116 0.0004 1.1036 23. B(H 22,C 8) 1.1002 0.000039 0.0011 1.1014 24. B(H 23,C 9) 1.1022 -0.000101 0.0003 1.1024 25. A(C 1,C 0,H 10) 116.70 -0.000468 -0.04 116.66 26. A(C 9,C 0,H 10) 119.71 0.000175 -0.23 119.48 27. A(C 1,C 0,C 9) 123.58 0.000295 0.27 123.86 28. A(C 2,C 1,H 12) 110.12 -0.002162 0.99 111.10 29. A(C 0,C 1,H 12) 109.54 0.001118 -0.75 108.79 30. A(H 11,C 1,H 12) 105.98 0.001625 -1.44 104.54 31. A(C 2,C 1,H 11) 109.57 0.000927 -0.29 109.28 32. A(C 0,C 1,H 11) 107.04 -0.002420 1.49 108.53 33. A(C 0,C 1,C 2) 114.23 0.000988 -0.11 114.13 34. A(H 13,C 2,H 14) 105.83 0.000287 -0.31 105.53 35. A(C 3,C 2,H 14) 109.40 -0.001040 0.23 109.62 36. A(C 1,C 2,H 14) 111.28 0.001343 -1.26 110.01 37. A(C 1,C 2,C 3) 112.86 -0.000751 1.00 113.85 38. A(C 1,C 2,H 13) 110.22 0.001148 -0.43 109.78 39. A(C 3,C 2,H 13) 106.94 -0.001016 0.80 107.74 40. A(C 6,C 3,H 15) 107.41 0.000111 -0.33 107.07 41. A(C 4,C 3,H 15) 109.79 0.000699 -1.06 108.73 42. A(C 4,C 3,C 6) 112.83 0.000169 -0.19 112.63 43. A(C 2,C 3,C 4) 111.43 -0.000499 -0.00 111.43 44. A(C 2,C 3,C 6) 106.60 -0.001048 1.83 108.43 45. A(C 2,C 3,H 15) 108.60 0.000566 -0.14 108.45 46. A(C 5,C 4,H 16) 119.80 0.001749 -0.64 119.16 47. A(C 3,C 4,H 16) 115.67 0.000647 -0.33 115.34 48. A(C 3,C 4,C 5) 124.53 -0.002397 0.97 125.50 49. A(C 4,C 5,H 18) 120.48 -0.002076 0.94 121.41 50. A(C 4,C 5,H 17) 119.58 -0.002722 1.11 120.70 51. A(H 17,C 5,H 18) 119.94 0.004798 -2.05 117.89 52. A(C 3,C 6,C 7) 113.40 0.000253 -0.53 112.88 53. A(C 7,C 6,C 9) 112.86 0.000251 -0.78 112.08 54. A(C 3,C 6,C 9) 106.57 -0.000897 2.01 108.58 55. A(C 9,C 6,H 19) 108.86 -0.000486 0.27 109.13 56. A(C 7,C 6,H 19) 107.53 -0.000095 -0.15 107.38 57. A(C 3,C 6,H 19) 107.42 0.000995 -0.82 106.60 58. A(C 8,C 7,H 20) 119.04 -0.000119 0.03 119.07 59. A(C 6,C 7,H 20) 116.42 0.001669 -0.70 115.71 60. A(C 6,C 7,C 8) 124.54 -0.001551 0.67 125.22 61. A(H 21,C 8,H 22) 119.69 0.004403 -1.90 117.79 62. A(C 7,C 8,H 22) 121.24 -0.000469 0.31 121.55 63. A(C 7,C 8,H 21) 119.07 -0.003933 1.59 120.65 64. A(C 0,C 9,C 6) 120.79 -0.001258 1.52 122.31 65. A(C 6,C 9,H 23) 119.06 0.001835 -1.25 117.81 66. A(C 0,C 9,H 23) 120.13 -0.000568 -0.28 119.85 67. D(H 11,C 1,C 0,C 9) -110.90 0.001136 -4.09 -114.99 68. D(H 12,C 1,C 0,C 9) 134.63 -0.000045 -2.85 131.78 69. D(H 11,C 1,C 0,H 10) 69.77 0.000938 -4.66 65.12 70. D(C 2,C 1,C 0,H 10) -168.75 0.001009 -4.04 -172.80 71. D(C 2,C 1,C 0,C 9) 10.58 0.001207 -3.48 7.10 72. D(C 3,C 2,C 1,H 11) 140.77 -0.002070 4.19 144.96 73. D(H 13,C 2,C 1,H 12) 137.48 0.000185 1.50 138.98 74. D(H 13,C 2,C 1,H 11) 21.29 -0.001077 2.84 24.12 75. D(H 13,C 2,C 1,C 0) -98.78 0.000698 1.21 -97.58 76. D(C 3,C 2,C 1,C 0) 20.70 -0.000295 2.57 23.26 77. D(C 3,C 2,C 1,H 12) -103.04 -0.000807 2.86 -100.18 78. D(C 6,C 3,C 2,C 1) -57.97 -0.001107 1.58 -56.39 79. D(C 4,C 3,C 2,H 14) 54.07 -0.000735 1.36 55.43 80. D(C 4,C 3,C 2,H 13) -60.11 -0.000029 1.20 -58.91 81. D(C 6,C 3,C 2,H 14) 177.57 -0.001534 2.31 179.87 82. D(C 6,C 3,C 2,H 13) 63.39 -0.000827 2.15 65.54 83. D(C 4,C 3,C 2,C 1) 178.53 -0.000309 0.63 179.16 84. D(H 16,C 4,C 3,C 6) -61.48 0.000505 0.19 -61.29 85. D(H 16,C 4,C 3,C 2) 58.41 -0.001082 2.44 60.84 86. D(C 5,C 4,C 3,H 15) -1.28 -0.000253 1.53 0.25 87. D(C 5,C 4,C 3,C 6) 118.48 0.000481 0.20 118.68 88. D(C 5,C 4,C 3,C 2) -121.64 -0.001106 2.45 -119.19 89. D(H 18,C 5,C 4,H 16) -0.16 0.000003 -0.03 -0.18 90. D(H 18,C 5,C 4,C 3) 179.89 0.000028 -0.04 179.85 91. D(H 17,C 5,C 4,H 16) 179.83 0.000022 -0.07 179.76 92. D(H 17,C 5,C 4,C 3) -0.12 0.000047 -0.09 -0.21 93. D(C 9,C 6,C 3,C 2) 64.76 0.002285 -5.76 59.01 94. D(C 7,C 6,C 3,H 15) 73.30 0.001927 -6.18 67.12 95. D(C 7,C 6,C 3,C 4) -47.82 0.000872 -4.48 -52.30 96. D(C 9,C 6,C 3,C 4) -172.61 0.001042 -4.64 -177.25 97. D(C 7,C 6,C 3,C 2) -170.45 0.002115 -5.60 -176.05 98. D(C 9,C 6,C 3,H 15) -51.48 0.002097 -6.34 -57.83 99. D(H 20,C 7,C 6,C 9) 62.39 -0.000237 0.52 62.91 100. D(H 20,C 7,C 6,C 3) -58.93 0.000569 -1.20 -60.13 101. D(C 8,C 7,C 6,H 19) 2.40 -0.000705 0.53 2.93 102. D(C 8,C 7,C 6,C 9) -117.68 -0.000189 0.78 -116.90 103. D(C 8,C 7,C 6,C 3) 121.00 0.000618 -0.93 120.07 104. D(H 22,C 8,C 7,H 20) -0.09 0.000056 0.07 -0.02 105. D(H 22,C 8,C 7,C 6) 179.98 0.000006 -0.20 179.78 106. D(H 21,C 8,C 7,H 20) 179.81 0.000071 0.04 179.84 107. D(H 21,C 8,C 7,C 6) -0.13 0.000020 -0.23 -0.36 108. D(H 23,C 9,C 6,C 7) 16.04 -0.001157 4.49 20.53 109. D(H 23,C 9,C 6,C 3) 141.16 -0.001320 4.80 145.96 110. D(C 0,C 9,C 6,H 19) 78.30 -0.001226 5.22 83.52 111. D(C 0,C 9,C 6,C 7) -162.39 -0.001517 4.72 -157.68 112. D(C 0,C 9,C 6,C 3) -37.27 -0.001680 5.02 -32.25 113. D(H 23,C 9,C 0,H 10) -0.22 -0.000100 0.07 -0.14 114. D(H 23,C 9,C 0,C 1) -179.53 -0.000300 -0.51 -180.03 115. D(C 6,C 9,C 0,H 10) 178.20 0.000301 -0.16 178.03 116. D(C 6,C 9,C 0,C 1) -1.11 0.000101 -0.74 -1.86 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.876 %) Internal coordinates : 0.000 s ( 1.303 %) B/P matrices and projection : 0.002 s (51.190 %) Hessian update/contruction : 0.000 s ( 4.784 %) Making the step : 0.001 s (14.443 %) Converting the step to Cartesian: 0.000 s ( 1.752 %) Storing new data : 0.000 s ( 0.382 %) Checking convergence : 0.000 s ( 0.517 %) Final printing : 0.001 s (24.730 %) Total time : 0.004 s Time for energy+gradient : 5.183 s Time for complete geometry iter : 5.831 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.996753 2.277514 0.480223 C -0.474034 2.547569 0.289279 C -1.296768 1.298356 -0.125377 C -0.635581 -0.044039 0.273216 C -1.481591 -1.216705 -0.134475 C -2.004871 -2.131329 0.702595 C 0.800570 -0.086766 -0.351380 C 1.511935 -1.394222 -0.109307 C 1.955732 -2.225370 -1.069645 C 1.588029 1.102973 0.179323 H 1.604009 3.103158 0.893819 H -0.591198 3.338468 -0.484437 H -0.879089 3.004361 1.219195 H -1.439412 1.292344 -1.228056 H -2.317273 1.353899 0.304845 H -0.511209 -0.061857 1.380234 H -1.672143 -1.308716 -1.222275 H -1.827862 -2.066340 1.790138 H -2.619582 -2.965610 0.329655 H 0.671128 0.023031 -1.454846 H 1.670886 -1.665094 0.952022 H 1.808995 -1.982294 -2.136121 H 2.472430 -3.166426 -0.823765 H 2.670144 0.973094 0.345140 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.883590 4.303878 0.907489 1 C 6.0000 0 12.011 -0.895795 4.814208 0.546659 2 C 6.0000 0 12.011 -2.450536 2.453538 -0.236929 3 C 6.0000 0 12.011 -1.201075 -0.083221 0.516303 4 C 6.0000 0 12.011 -2.799801 -2.299240 -0.254122 5 C 6.0000 0 12.011 -3.788657 -4.027629 1.327712 6 C 6.0000 0 12.011 1.512858 -0.163964 -0.664013 7 C 6.0000 0 12.011 2.857144 -2.634697 -0.206560 8 C 6.0000 0 12.011 3.695799 -4.205339 -2.021336 9 C 6.0000 0 12.011 3.000940 2.084317 0.338871 10 H 1.0000 0 1.008 3.031138 5.864118 1.689073 11 H 1.0000 0 1.008 -1.117203 6.308790 -0.915454 12 H 1.0000 0 1.008 -1.661237 5.677420 2.303945 13 H 1.0000 0 1.008 -2.720094 2.442175 -2.320690 14 H 1.0000 0 1.008 -4.379011 2.558499 0.576074 15 H 1.0000 0 1.008 -0.966044 -0.116892 2.608264 16 H 1.0000 0 1.008 -3.159893 -2.473115 -2.309765 17 H 1.0000 0 1.008 -3.454158 -3.904817 3.382871 18 H 1.0000 0 1.008 -4.950293 -5.604191 0.622957 19 H 1.0000 0 1.008 1.268247 0.043523 -2.749261 20 H 1.0000 0 1.008 3.157516 -3.146571 1.799061 21 H 1.0000 0 1.008 3.418505 -3.745993 -4.036684 22 H 1.0000 0 1.008 4.672216 -5.983677 -1.556689 23 H 1.0000 0 1.008 5.045842 1.838881 0.652220 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507515513721 0.00000000 0.00000000 C 2 1 0 1.552212137756 114.00344431 0.00000000 C 3 2 1 1.548569606118 113.73937352 23.26685087 C 4 3 2 1.502361635725 111.49046560 179.21560374 C 5 4 3 1.345751575250 125.49703189 240.71902026 C 4 3 2 1.566676847041 108.20503511 303.75764754 C 7 4 3 1.508005562721 113.08352109 183.94515948 C 8 7 4 1.345366824791 125.21523456 120.17073767 C 1 2 3 1.348960946774 123.73578617 7.06997042 H 1 2 3 1.105219307305 116.72015378 187.21751609 H 2 1 3 1.112603090317 108.55190416 237.92246721 H 2 1 3 1.112417341894 108.84013354 124.69724667 H 3 2 1 1.111883429597 109.71118507 262.47615267 H 3 2 1 1.108876660498 110.11109810 146.80587356 H 4 3 2 1.114125355559 108.49845163 59.58621730 H 5 4 3 1.108189621998 115.34128934 60.75013122 H 6 5 4 1.103769087118 120.69660069 359.79086829 H 6 5 4 1.101353230167 121.41489890 179.84819246 H 7 4 3 1.116444272225 106.56344397 301.68258406 H 8 7 4 1.106822396924 115.71244548 299.97204632 H 9 8 7 1.103625677792 120.65422786 359.64103789 H 9 8 7 1.101371863715 121.55106767 179.77769472 H 10 1 2 1.102423728159 119.95196682 180.05305031 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.848791463571 0.00000000 0.00000000 C 2 1 0 2.933255842107 114.00344431 0.00000000 C 3 2 1 2.926372454877 113.73937352 23.26685087 C 4 3 2 2.839052045630 111.49046560 179.21560374 C 5 4 3 2.543101921516 125.49703189 240.71902026 C 4 3 2 2.960590181262 108.20503511 303.75764754 C 7 4 3 2.849717521973 113.08352109 183.94515948 C 8 7 4 2.542374848518 125.21523456 120.17073767 C 1 2 3 2.549166754758 123.73578617 7.06997042 H 1 2 3 2.088561808728 116.72015378 187.21751609 H 2 1 3 2.102515136454 108.55190416 237.92246721 H 2 1 3 2.102164122805 108.84013354 124.69724667 H 3 2 1 2.101155174783 109.71118507 262.47615267 H 3 2 1 2.095473204638 110.11109810 146.80587356 H 4 3 2 2.105391800863 108.49845163 59.58621730 H 5 4 3 2.094174890029 115.34128934 60.75013122 H 6 5 4 2.085821289741 120.69660069 359.79086829 H 6 5 4 2.081255981724 121.41489890 179.84819246 H 7 4 3 2.109773918291 106.56344397 301.68258406 H 8 7 4 2.091591209077 115.71244548 299.97204632 H 9 8 7 2.085550285390 120.65422786 359.64103789 H 9 8 7 2.081291194028 121.55106767 179.77769472 H 10 1 2 2.083278929757 119.95196682 180.05305031 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4834 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12087 la=0 lb=0: 1598 shell pairs la=1 lb=0: 1817 shell pairs la=1 lb=1: 538 shell pairs la=2 lb=0: 527 shell pairs la=2 lb=1: 305 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.79 MB left = 4086.21 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 505.194577031232 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.677e-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 ... 104620 Total number of batches ... 1644 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6013611254774673 0.00e+00 1.13e-03 7.93e-03 3.12e-02 0.700 0.1 2 -388.6044673686809006 -3.11e-03 1.03e-03 7.67e-03 2.41e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6068565322194104 -2.39e-03 8.06e-04 6.04e-03 1.75e-02 0.700 0.1 4 -388.6085529200320821 -1.70e-03 1.99e-03 1.49e-02 1.24e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6125307534005628 -3.98e-03 8.27e-05 6.56e-04 3.74e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6125333439439942 -2.59e-06 7.82e-05 6.53e-04 9.91e-05 0.1 7 -388.6125334442691042 -1.00e-07 5.41e-05 3.87e-04 2.17e-04 0.1 8 -388.6125338055804264 -3.61e-07 4.62e-05 4.16e-04 1.17e-04 0.1 9 -388.6125341106243809 -3.05e-07 1.26e-05 9.38e-05 1.60e-05 0.1 10 -388.6125341196920431 -9.07e-09 8.00e-06 5.07e-05 1.86e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61253414514948 Eh -10574.68466 eV Components: Nuclear Repulsion : 505.19457703123186 Eh 13747.04333 eV Electronic Energy : -893.80711117638134 Eh -24321.72799 eV One Electron Energy: -1524.64575198916305 Eh -41487.72011 eV Two Electron Energy: 630.83864081278170 Eh 17165.99212 eV Virial components: Potential Energy : -772.40928324106471 Eh -21018.32515 eV Kinetic Energy : 383.79674909591523 Eh 10443.64049 eV Virial Ratio : 2.01254774841261 DFT components: N(Alpha) : 37.000071450671 electrons N(Beta) : 37.000071450671 electrons N(Total) : 74.000142901341 electrons E(X) : -56.293255500941 Eh E(C) : -2.425562736094 Eh E(XC) : -58.718818237035 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.0677e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.0681e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.9997e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.7396e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8606e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.8743e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024650846 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.637184991296 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000238123 0.000477188 0.000122508 2 C : -0.000141279 0.000477709 0.000052094 3 C : -0.000363375 0.000311578 -0.000086845 4 C : -0.000218150 -0.000011944 0.000073689 5 C : -0.000513454 -0.000305201 -0.000025349 6 C : -0.000466351 -0.000421748 0.000197350 7 C : 0.000238675 -0.000028272 -0.000109766 8 C : 0.000478904 -0.000347110 -0.000034701 9 C : 0.000417855 -0.000426038 -0.000252878 10 C : 0.000445858 0.000277364 0.000079071 11 H : 0.000071651 0.000100285 0.000038757 12 H : -0.000035178 0.000123114 -0.000013915 13 H : -0.000040282 0.000118210 0.000043451 14 H : -0.000112750 0.000084447 -0.000070517 15 H : -0.000126400 0.000089473 0.000006707 16 H : -0.000063147 -0.000024409 0.000066114 17 H : -0.000140385 -0.000089096 -0.000052866 18 H : -0.000090653 -0.000098059 0.000070101 19 H : -0.000065272 -0.000073741 0.000017323 20 H : 0.000076523 -0.000023047 -0.000080460 21 H : 0.000130702 -0.000109347 0.000040170 22 H : 0.000081448 -0.000093971 -0.000082447 23 H : 0.000056923 -0.000076326 -0.000026793 24 H : 0.000140013 0.000068942 0.000029202 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 ... 0.0017399007 RMS gradient ... 0.0002050493 MAX gradient ... 0.0005134535 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000595604 0.000438505 -0.000005490 2 C : -0.000966243 0.004255213 0.000164193 3 C : -0.002088017 -0.000855962 -0.000231328 4 C : -0.001057531 -0.003272360 -0.000534856 5 C : 0.000016776 0.000738886 0.000951533 6 C : -0.001196072 -0.002814800 0.001743374 7 C : 0.000916505 0.000826353 -0.000832967 8 C : 0.000223691 0.000477816 -0.000861810 9 C : 0.001339679 -0.002655599 -0.001913910 10 C : 0.002965311 -0.000482211 0.000639839 11 H : 0.000079921 0.000617467 0.001137392 12 H : 0.000695471 -0.000958999 -0.000342372 13 H : 0.000253356 0.000766464 -0.000748330 14 H : -0.000644055 0.000227036 0.000208195 15 H : -0.000154975 0.000248204 -0.000615229 16 H : -0.000026469 0.000458423 0.000376988 17 H : -0.000032482 0.000315895 -0.000619309 18 H : 0.000639844 0.000993165 0.000297477 19 H : -0.000077266 0.000008966 -0.000893578 20 H : -0.000908545 0.000007486 0.000198414 21 H : 0.000065185 -0.000345219 0.000073612 22 H : -0.000515692 0.001004042 0.000062275 23 H : 0.000105359 -0.000198437 0.000669786 24 H : -0.000229354 0.000199665 0.001076104 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001198079 -0.0003490436 0.0000319779 Norm of the Cartesian gradient ... 0.0094040103 RMS gradient ... 0.0011082732 MAX gradient ... 0.0042552135 ------- TIMINGS ------- Total SCF gradient time .... 0.702 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.7%) RI-J Coulomb gradient .... 0.144 sec ( 20.4%) XC gradient .... 0.499 sec ( 71.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.637184991 Eh Current gradient norm .... 0.009404010 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 .... 0.919792309 Lowest eigenvalues of augmented Hessian: -0.001983588 0.009592872 0.014640298 0.016893372 0.019575488 Length of the computed step .... 0.426624071 The final length of the internal step .... 0.426624071 Converting the step to Cartesian space: Initial RMS(Int)= 0.0396110506 Transforming coordinates: Iter 0: RMS(Cart)= 0.1249214230 RMS(Int)= 1.1578410256 Iter 5: RMS(Cart)= 0.0000006094 RMS(Int)= 0.0000004246 done Storing new coordinates .... done The predicted energy change is .... -0.001172308 Previously predicted energy change .... -0.002039731 Actually observed energy change .... -0.002548874 Ratio of predicted to observed change .... 1.249612701 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0025488740 0.0000050000 NO RMS gradient 0.0008991829 0.0001000000 NO MAX gradient 0.0033425277 0.0003000000 NO RMS step 0.0396110506 0.0020000000 NO MAX step 0.1072450184 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0074 Max(Angles) 1.51 Max(Dihed) 6.14 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5075 0.001668 -0.0041 1.5034 2. B(C 2,C 1) 1.5522 0.003343 -0.0048 1.5474 3. B(C 3,C 2) 1.5486 0.003176 -0.0063 1.5422 4. B(C 4,C 3) 1.5024 0.000546 -0.0005 1.5018 5. B(C 5,C 4) 1.3458 0.002200 -0.0026 1.3432 6. B(C 6,C 3) 1.5667 0.003307 -0.0074 1.5593 7. B(C 7,C 6) 1.5080 0.001743 0.0007 1.5087 8. B(C 8,C 7) 1.3454 0.002298 -0.0027 1.3427 9. B(C 9,C 6) 1.5222 0.002935 -0.0044 1.5179 10. B(C 9,C 0) 1.3490 0.002009 -0.0014 1.3475 11. B(H 10,C 0) 1.1052 0.000930 -0.0008 1.1044 12. B(H 11,C 1) 1.1126 -0.000516 0.0005 1.1131 13. B(H 12,C 1) 1.1124 -0.000404 0.0015 1.1140 14. B(H 13,C 2) 1.1119 -0.000127 0.0005 1.1124 15. B(H 14,C 2) 1.1089 -0.000083 0.0002 1.1091 16. B(H 15,C 3) 1.1141 0.000366 0.0010 1.1151 17. B(H 16,C 4) 1.1082 0.000583 0.0000 1.1082 18. B(H 17,C 5) 1.1038 0.000460 0.0001 1.1039 19. B(H 18,C 5) 1.1014 0.000336 -0.0000 1.1013 20. B(H 19,C 6) 1.1164 -0.000088 0.0013 1.1177 21. B(H 20,C 7) 1.1068 0.000162 -0.0001 1.1068 22. B(H 21,C 8) 1.1036 0.000233 -0.0001 1.1035 23. B(H 22,C 8) 1.1014 0.000367 0.0002 1.1016 24. B(H 23,C 9) 1.1024 -0.000087 0.0003 1.1027 25. A(C 1,C 0,H 10) 116.72 -0.000504 0.01 116.73 26. A(C 9,C 0,H 10) 119.54 0.000211 -0.24 119.30 27. A(C 1,C 0,C 9) 123.74 0.000293 0.23 123.97 28. A(C 2,C 1,H 12) 111.15 0.000426 0.38 111.53 29. A(C 0,C 1,H 12) 108.84 -0.000223 -0.25 108.59 30. A(H 11,C 1,H 12) 104.54 -0.000137 -0.72 103.82 31. A(C 2,C 1,H 11) 109.30 0.000326 -0.19 109.11 32. A(C 0,C 1,H 11) 108.55 -0.000161 0.83 109.38 33. A(C 0,C 1,C 2) 114.00 -0.000235 -0.09 113.92 34. A(H 13,C 2,H 14) 105.48 -0.000415 -0.09 105.39 35. A(C 3,C 2,H 14) 109.66 0.000630 -0.11 109.56 36. A(C 1,C 2,H 14) 110.11 -0.000385 -0.69 109.42 37. A(C 1,C 2,C 3) 113.74 0.000407 0.39 114.13 38. A(C 1,C 2,H 13) 109.71 0.000050 -0.20 109.51 39. A(C 3,C 2,H 13) 107.78 -0.000347 0.66 108.44 40. A(C 6,C 3,H 15) 107.06 -0.000110 -0.07 106.99 41. A(C 4,C 3,H 15) 108.66 -0.000499 -0.47 108.19 42. A(C 4,C 3,C 6) 112.75 0.000815 -0.58 112.18 43. A(C 2,C 3,C 4) 111.49 0.000328 -0.32 111.17 44. A(C 2,C 3,C 6) 108.21 -0.000832 1.47 109.67 45. A(C 2,C 3,H 15) 108.50 0.000275 -0.02 108.47 46. A(C 5,C 4,H 16) 119.16 0.000274 -0.40 118.76 47. A(C 3,C 4,H 16) 115.34 -0.000442 -0.09 115.25 48. A(C 3,C 4,C 5) 125.50 0.000169 0.49 125.99 49. A(C 4,C 5,H 18) 121.41 -0.000356 0.59 122.00 50. A(C 4,C 5,H 17) 120.70 -0.001002 0.82 121.51 51. A(H 17,C 5,H 18) 117.89 0.001358 -1.40 116.48 52. A(C 3,C 6,C 7) 113.08 0.000650 -0.76 112.32 53. A(C 7,C 6,C 9) 112.19 -0.000041 -0.78 111.41 54. A(C 3,C 6,C 9) 108.29 -0.000078 1.51 109.81 55. A(C 9,C 6,H 19) 109.13 0.000330 0.10 109.23 56. A(C 7,C 6,H 19) 107.37 -0.000376 0.02 107.40 57. A(C 3,C 6,H 19) 106.56 -0.000512 -0.07 106.50 58. A(C 8,C 7,H 20) 119.07 -0.000399 0.09 119.17 59. A(C 6,C 7,H 20) 115.71 0.000231 -0.44 115.27 60. A(C 6,C 7,C 8) 125.22 0.000169 0.34 125.56 61. A(H 21,C 8,H 22) 117.79 0.001185 -1.28 116.51 62. A(C 7,C 8,H 22) 121.55 -0.000062 0.20 121.75 63. A(C 7,C 8,H 21) 120.65 -0.001123 1.09 121.74 64. A(C 0,C 9,C 6) 122.11 -0.000069 1.21 123.32 65. A(C 6,C 9,H 23) 117.91 0.000562 -0.99 116.93 66. A(C 0,C 9,H 23) 119.95 -0.000488 -0.22 119.73 67. D(H 11,C 1,C 0,C 9) -115.01 0.000761 -5.01 -120.02 68. D(H 12,C 1,C 0,C 9) 131.77 0.001119 -4.46 127.31 69. D(H 11,C 1,C 0,H 10) 65.14 0.000637 -5.51 59.63 70. D(C 2,C 1,C 0,H 10) -172.78 0.000779 -5.19 -177.98 71. D(C 2,C 1,C 0,C 9) 7.07 0.000903 -4.70 2.37 72. D(C 3,C 2,C 1,H 11) 144.93 -0.000720 5.08 150.01 73. D(H 13,C 2,C 1,H 12) 139.02 -0.000319 3.34 142.37 74. D(H 13,C 2,C 1,H 11) 24.14 -0.000586 4.12 28.26 75. D(H 13,C 2,C 1,C 0) -97.52 -0.000457 3.24 -94.28 76. D(C 3,C 2,C 1,C 0) 23.27 -0.000591 4.20 27.47 77. D(C 3,C 2,C 1,H 12) -100.19 -0.000453 4.30 -95.88 78. D(C 6,C 3,C 2,C 1) -56.24 0.000187 0.16 -56.09 79. D(C 4,C 3,C 2,H 14) 55.43 -0.000753 0.69 56.12 80. D(C 4,C 3,C 2,H 13) -58.92 -0.000400 0.49 -58.42 81. D(C 6,C 3,C 2,H 14) 179.98 -0.000086 0.82 180.80 82. D(C 6,C 3,C 2,H 13) 65.63 0.000267 0.63 66.25 83. D(C 4,C 3,C 2,C 1) 179.22 -0.000479 0.02 179.24 84. D(H 16,C 4,C 3,C 6) -61.20 -0.000027 0.60 -60.60 85. D(H 16,C 4,C 3,C 2) 60.75 -0.000278 1.95 62.70 86. D(C 5,C 4,C 3,H 15) 0.25 -0.000156 1.64 1.89 87. D(C 5,C 4,C 3,C 6) 118.77 -0.000124 0.84 119.61 88. D(C 5,C 4,C 3,C 2) -119.28 -0.000375 2.19 -117.09 89. D(H 18,C 5,C 4,H 16) -0.18 -0.000031 0.06 -0.12 90. D(H 18,C 5,C 4,C 3) 179.85 0.000068 -0.19 179.66 91. D(H 17,C 5,C 4,H 16) 179.76 0.000003 -0.02 179.74 92. D(H 17,C 5,C 4,C 3) -0.21 0.000103 -0.27 -0.48 93. D(C 9,C 6,C 3,C 2) 58.97 0.000411 -5.14 53.83 94. D(C 7,C 6,C 3,H 15) 67.18 0.000916 -6.14 61.04 95. D(C 7,C 6,C 3,C 4) -52.27 0.001123 -5.15 -57.42 96. D(C 9,C 6,C 3,C 4) -177.25 0.000779 -4.81 -182.06 97. D(C 7,C 6,C 3,C 2) -176.05 0.000755 -5.48 -181.53 98. D(C 9,C 6,C 3,H 15) -57.80 0.000571 -5.81 -63.60 99. D(H 20,C 7,C 6,C 9) 62.81 0.000221 0.10 62.92 100. D(H 20,C 7,C 6,C 3) -60.03 -0.000138 -0.77 -60.80 101. D(C 8,C 7,C 6,H 19) 2.91 0.000219 0.10 3.01 102. D(C 8,C 7,C 6,C 9) -116.99 0.000081 0.44 -116.54 103. D(C 8,C 7,C 6,C 3) 120.17 -0.000279 -0.43 119.74 104. D(H 22,C 8,C 7,H 20) -0.02 -0.000062 0.13 0.11 105. D(H 22,C 8,C 7,C 6) 179.78 0.000083 -0.22 179.56 106. D(H 21,C 8,C 7,H 20) 179.85 -0.000051 0.09 179.93 107. D(H 21,C 8,C 7,C 6) -0.36 0.000095 -0.26 -0.62 108. D(H 23,C 9,C 6,C 7) 20.56 -0.001494 5.84 26.40 109. D(H 23,C 9,C 6,C 3) 146.07 -0.000744 5.49 151.55 110. D(C 0,C 9,C 6,H 19) 83.53 -0.001373 6.00 89.53 111. D(C 0,C 9,C 6,C 7) -157.60 -0.001650 5.59 -152.01 112. D(C 0,C 9,C 6,C 3) -32.09 -0.000900 5.24 -26.86 113. D(H 23,C 9,C 0,H 10) -0.10 -0.000153 -0.11 -0.20 114. D(H 23,C 9,C 0,C 1) -179.95 -0.000279 -0.62 -180.56 115. D(C 6,C 9,C 0,H 10) 178.02 0.000025 0.13 178.15 116. D(C 6,C 9,C 0,C 1) -1.82 -0.000101 -0.38 -2.21 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.406 %) Internal coordinates : 0.000 s ( 0.345 %) B/P matrices and projection : 0.001 s (16.264 %) Hessian update/contruction : 0.000 s ( 4.629 %) Making the step : 0.001 s (12.528 %) Converting the step to Cartesian: 0.000 s ( 1.543 %) Storing new data : 0.000 s ( 0.365 %) Checking convergence : 0.000 s ( 0.386 %) Final printing : 0.003 s (63.533 %) Total time : 0.005 s Time for energy+gradient : 4.850 s Time for complete geometry iter : 5.484 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.006190 2.292822 0.416891 C -0.476313 2.539350 0.363700 C -1.297950 1.304766 -0.078945 C -0.629788 -0.044975 0.253537 C -1.484618 -1.198843 -0.186181 C -2.031055 -2.127061 0.616276 C 0.794766 -0.089839 -0.377314 C 1.526077 -1.370936 -0.060995 C 1.974322 -2.257594 -0.964194 C 1.585202 1.127182 0.067007 H 1.638632 3.130532 0.760314 H -0.686024 3.385284 -0.328765 H -0.810311 2.919255 1.356182 H -1.474433 1.350440 -1.176300 H -2.305565 1.345004 0.382666 H -0.498398 -0.111755 1.358849 H -1.667096 -1.263190 -1.277395 H -1.875374 -2.109007 1.708990 H -2.654064 -2.945385 0.222385 H 0.652285 -0.051664 -1.485234 H 1.699446 -1.562731 1.015152 H 1.823991 -2.109368 -2.047360 H 2.508788 -3.172397 -0.662602 H 2.681289 1.020111 0.123337 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.901423 4.332806 0.787809 1 C 6.0000 0 12.011 -0.900102 4.798677 0.687293 2 C 6.0000 0 12.011 -2.452769 2.465651 -0.149184 3 C 6.0000 0 12.011 -1.190126 -0.084991 0.479116 4 C 6.0000 0 12.011 -2.805521 -2.265485 -0.351832 5 C 6.0000 0 12.011 -3.838138 -4.019564 1.164593 6 C 6.0000 0 12.011 1.501890 -0.169772 -0.713019 7 C 6.0000 0 12.011 2.883868 -2.590694 -0.115263 8 C 6.0000 0 12.011 3.730928 -4.266234 -1.822063 9 C 6.0000 0 12.011 2.995598 2.130066 0.126625 10 H 1.0000 0 1.008 3.096566 5.915848 1.436786 11 H 1.0000 0 1.008 -1.296398 6.397261 -0.621277 12 H 1.0000 0 1.008 -1.531266 5.516592 2.562813 13 H 1.0000 0 1.008 -2.786275 2.551961 -2.222885 14 H 1.0000 0 1.008 -4.356887 2.541690 0.723133 15 H 1.0000 0 1.008 -0.941835 -0.211187 2.567852 16 H 1.0000 0 1.008 -3.150354 -2.387083 -2.413926 17 H 1.0000 0 1.008 -3.543943 -3.985446 3.229522 18 H 1.0000 0 1.008 -5.015455 -5.565971 0.420246 19 H 1.0000 0 1.008 1.232639 -0.097631 -2.806686 20 H 1.0000 0 1.008 3.211488 -2.953133 1.918360 21 H 1.0000 0 1.008 3.446844 -3.986127 -3.868951 22 H 1.0000 0 1.008 4.740922 -5.994961 -1.252137 23 H 1.0000 0 1.008 5.066901 1.927731 0.233073 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503801957708 0.00000000 0.00000000 C 2 1 0 1.547649637851 113.74803129 0.00000000 C 3 2 1 1.542331407183 113.98255733 27.49307857 C 4 3 2 1.501831448547 111.26422300 179.29995646 C 5 4 3 1.343175823951 125.98605329 242.83998111 C 4 3 2 1.558633290508 109.50488620 304.04928195 C 7 4 3 1.508669542737 112.49609563 178.44760685 C 8 7 4 1.342704041728 125.55815421 119.83055018 C 1 2 3 1.347735005468 123.78917191 2.36553769 H 1 2 3 1.104391925154 116.82064975 182.03246600 H 2 1 3 1.113144805608 109.40929649 237.63695904 H 2 1 3 1.113958128523 108.66161939 124.93153113 H 3 2 1 1.112394667575 109.48853574 265.76808119 H 3 2 1 1.109050161929 109.53306723 150.69466548 H 4 3 2 1.115094898067 108.48970067 60.46227710 H 5 4 3 1.108235269876 115.25338820 62.62907371 H 6 5 4 1.103895772299 121.51386434 359.51854002 H 6 5 4 1.101337301278 122.00153614 179.66195420 H 7 4 3 1.117696887400 106.48183381 295.80926873 H 8 7 4 1.106767546833 115.27419967 299.29129625 H 9 8 7 1.103548355180 121.74059252 359.37616465 H 9 8 7 1.101578859300 121.74864616 179.55471034 H 10 1 2 1.102743125147 119.85066313 179.48905947 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.841773859723 0.00000000 0.00000000 C 2 1 0 2.924633966800 113.74803129 0.00000000 C 3 2 1 2.914583967320 113.98255733 27.49307857 C 4 3 2 2.838050137065 111.26422300 179.29995646 C 5 4 3 2.538234456972 125.98605329 242.83998111 C 4 3 2 2.945390062272 109.50488620 304.04928195 C 7 4 3 2.850972262362 112.49609563 178.44760685 C 8 7 4 2.537342917775 125.55815421 119.83055018 C 1 2 3 2.546850061434 123.78917191 2.36553769 H 1 2 3 2.086998283055 116.82064975 182.03246600 H 2 1 3 2.103538829997 109.40929649 237.63695904 H 2 1 3 2.105075787564 108.66161939 124.93153113 H 3 2 1 2.102121274551 109.48853574 265.76808119 H 3 2 1 2.095801074828 109.53306723 150.69466548 H 4 3 2 2.107223970680 108.48970067 60.46227710 H 5 4 3 2.094261152019 115.25338820 62.62907371 H 6 5 4 2.086060690039 121.51386434 359.51854002 H 6 5 4 2.081225880487 122.00153614 179.66195420 H 7 4 3 2.112141017923 106.48183381 295.80926873 H 8 7 4 2.091487557426 115.27419967 299.29129625 H 9 8 7 2.085404166829 121.74059252 359.37616465 H 9 8 7 2.081682358994 121.74864616 179.55471034 H 10 1 2 2.083882502593 119.85066313 179.48905947 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4833 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12080 la=0 lb=0: 1598 shell pairs la=1 lb=0: 1816 shell pairs la=1 lb=1: 538 shell pairs la=2 lb=0: 524 shell pairs la=2 lb=1: 308 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.79 MB left = 4086.21 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 505.558416180806 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.633e-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 ... 104627 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6020299535759364 0.00e+00 1.15e-03 8.97e-03 3.11e-02 0.700 0.1 2 -388.6053519078589602 -3.32e-03 1.06e-03 8.68e-03 2.44e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6079168889374955 -2.56e-03 8.34e-04 6.84e-03 1.80e-02 0.700 0.1 4 -388.6097403986886434 -1.82e-03 2.06e-03 1.69e-02 1.29e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6140182429145966 -4.28e-03 9.16e-05 7.84e-04 4.25e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6140214137207636 -3.17e-06 8.63e-05 7.43e-04 1.34e-04 0.1 7 -388.6140216263551679 -2.13e-07 6.07e-05 4.31e-04 2.22e-04 0.1 8 -388.6140219528938928 -3.27e-07 5.19e-05 4.63e-04 1.39e-04 0.1 9 -388.6140223687384037 -4.16e-07 1.45e-05 1.30e-04 1.96e-05 0.1 10 -388.6140223756482897 -6.91e-09 9.49e-06 7.32e-05 1.91e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61402241076001 Eh -10574.72516 eV Components: Nuclear Repulsion : 505.55841618080586 Eh 13756.94389 eV Electronic Energy : -894.17243859156588 Eh -24331.66905 eV One Electron Energy: -1525.35603275292965 Eh -41507.04783 eV Two Electron Energy: 631.18359416136377 Eh 17175.37878 eV Virial components: Potential Energy : -772.45245381460313 Eh -21019.49988 eV Kinetic Energy : 383.83843140384312 Eh 10444.77472 eV Virial Ratio : 2.01244166976572 DFT components: N(Alpha) : 37.000103744921 electrons N(Beta) : 37.000103744921 electrons N(Total) : 74.000207489843 electrons E(X) : -56.303655848194 Eh E(C) : -2.426328448114 Eh E(XC) : -58.729984296309 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.9099e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.3191e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.4945e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.2530e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9102e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.8907e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024659508 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.638681918802 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000239276 0.000484275 0.000105813 2 C : -0.000143238 0.000477003 0.000077795 3 C : -0.000364145 0.000313996 -0.000065342 4 C : -0.000216886 -0.000013891 0.000069699 5 C : -0.000512790 -0.000298925 -0.000043484 6 C : -0.000473850 -0.000424019 0.000177811 7 C : 0.000237212 -0.000031479 -0.000118164 8 C : 0.000479910 -0.000342067 -0.000013439 9 C : 0.000425556 -0.000437854 -0.000223531 10 C : 0.000444622 0.000283503 0.000038345 11 H : 0.000072613 0.000101082 0.000032823 12 H : -0.000036887 0.000119985 -0.000007032 13 H : -0.000038214 0.000117256 0.000051501 14 H : -0.000111859 0.000085742 -0.000064713 15 H : -0.000124725 0.000089768 0.000013532 16 H : -0.000063831 -0.000028325 0.000065925 17 H : -0.000138358 -0.000087115 -0.000058382 18 H : -0.000091992 -0.000099378 0.000066286 19 H : -0.000066048 -0.000073943 0.000014393 20 H : 0.000074488 -0.000025015 -0.000084218 21 H : 0.000129670 -0.000107315 0.000048280 22 H : 0.000082654 -0.000097799 -0.000076745 23 H : 0.000057988 -0.000078104 -0.000021595 24 H : 0.000138835 0.000072618 0.000014441 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 ... 0.0017398077 RMS gradient ... 0.0002050383 MAX gradient ... 0.0005127902 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000372859 -0.000628930 0.001033291 2 C : 0.000179832 0.002614812 -0.000355670 3 C : 0.000216374 -0.003880768 -0.000033111 4 C : -0.000677243 -0.000676039 -0.004337844 5 C : 0.000305308 0.000582115 0.002968005 6 C : 0.000247307 0.000160038 -0.001574764 7 C : 0.001436283 0.001554511 0.002462300 8 C : 0.000851705 -0.001128272 -0.001860986 9 C : -0.000436101 0.000812722 0.000705535 10 C : 0.000581599 -0.000023661 -0.000104936 11 H : -0.000103678 0.000274149 0.000681942 12 H : -0.000556755 -0.000399186 -0.000057348 13 H : 0.000506400 0.001818944 -0.000715197 14 H : -0.001269104 0.000804012 0.000238989 15 H : 0.000077376 0.000979083 -0.000105451 16 H : -0.000010319 -0.000531327 0.000416150 17 H : -0.000117309 -0.000009086 -0.000406600 18 H : -0.000363183 -0.000462571 0.000331971 19 H : -0.000128187 -0.000363161 0.000672435 20 H : -0.001547292 -0.000349820 -0.000069729 21 H : -0.000021969 0.000007126 0.000111349 22 H : 0.000372830 -0.000688788 -0.000255267 23 H : 0.000162163 -0.000279614 -0.000457117 24 H : -0.000078897 -0.000186290 0.000712050 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0002436665 -0.0001168649 -0.0000764211 Norm of the Cartesian gradient ... 0.0093329970 RMS gradient ... 0.0010999042 MAX gradient ... 0.0043378442 ------- TIMINGS ------- Total SCF gradient time .... 0.749 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.048 sec ( 6.4%) RI-J Coulomb gradient .... 0.166 sec ( 22.2%) XC gradient .... 0.500 sec ( 66.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.638681919 Eh Current gradient norm .... 0.009332997 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 .... 0.896932496 Lowest eigenvalues of augmented Hessian: -0.001483964 0.005236515 0.014657572 0.016894355 0.021085681 Length of the computed step .... 0.492977455 The final length of the internal step .... 0.492977455 Converting the step to Cartesian space: Initial RMS(Int)= 0.0457718076 Transforming coordinates: Iter 0: RMS(Cart)= 0.1289153121 RMS(Int)= 0.5751594972 Iter 5: RMS(Cart)= 0.0000011926 RMS(Int)= 0.0000007843 done Storing new coordinates .... done The predicted energy change is .... -0.000922303 Previously predicted energy change .... -0.001172308 Actually observed energy change .... -0.001496928 Ratio of predicted to observed change .... 1.276905828 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0014969275 0.0000050000 NO RMS gradient 0.0006352735 0.0001000000 NO MAX gradient 0.0027221647 0.0003000000 NO RMS step 0.0457718076 0.0020000000 NO MAX step 0.1195528590 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0081 Max(Angles) 1.17 Max(Dihed) 6.85 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5038 0.000593 -0.0032 1.5006 2. B(C 2,C 1) 1.5476 0.002722 -0.0081 1.5395 3. B(C 3,C 2) 1.5423 0.000812 -0.0056 1.5368 4. B(C 4,C 3) 1.5018 -0.000486 0.0007 1.5026 5. B(C 5,C 4) 1.3432 0.000224 -0.0017 1.3414 6. B(C 6,C 3) 1.5586 0.000564 -0.0057 1.5530 7. B(C 7,C 6) 1.5087 0.001168 -0.0006 1.5080 8. B(C 8,C 7) 1.3427 0.000139 -0.0017 1.3410 9. B(C 9,C 6) 1.5177 0.000864 -0.0031 1.5146 10. B(C 9,C 0) 1.3477 0.000724 -0.0008 1.3469 11. B(H 10,C 0) 1.1044 0.000360 -0.0009 1.1035 12. B(H 11,C 1) 1.1131 -0.000161 0.0005 1.1136 13. B(H 12,C 1) 1.1140 -0.000171 0.0014 1.1153 14. B(H 13,C 2) 1.1124 -0.000001 0.0004 1.1128 15. B(H 14,C 2) 1.1091 -0.000078 0.0003 1.1093 16. B(H 15,C 3) 1.1151 0.000444 0.0000 1.1151 17. B(H 16,C 4) 1.1082 0.000418 -0.0006 1.1077 18. B(H 17,C 5) 1.1039 0.000274 -0.0002 1.1037 19. B(H 18,C 5) 1.1013 0.000100 -0.0001 1.1013 20. B(H 19,C 6) 1.1177 0.000255 0.0003 1.1180 21. B(H 20,C 7) 1.1068 0.000104 -0.0002 1.1066 22. B(H 21,C 8) 1.1035 0.000106 -0.0002 1.1034 23. B(H 22,C 8) 1.1016 0.000186 -0.0001 1.1015 24. B(H 23,C 9) 1.1027 -0.000025 0.0003 1.1030 25. A(C 1,C 0,H 10) 116.82 -0.000407 0.09 116.91 26. A(C 9,C 0,H 10) 119.39 0.000262 -0.24 119.15 27. A(C 1,C 0,C 9) 123.79 0.000145 0.15 123.94 28. A(C 2,C 1,H 12) 111.57 0.001473 -0.06 111.52 29. A(C 0,C 1,H 12) 108.66 -0.000730 0.13 108.79 30. A(H 11,C 1,H 12) 103.80 -0.000889 -0.17 103.64 31. A(C 2,C 1,H 11) 109.16 -0.000143 -0.00 109.16 32. A(C 0,C 1,H 11) 109.41 0.001084 0.30 109.71 33. A(C 0,C 1,C 2) 113.75 -0.000785 -0.18 113.57 34. A(H 13,C 2,H 14) 105.36 -0.000537 0.07 105.43 35. A(C 3,C 2,H 14) 109.61 0.001063 -0.23 109.38 36. A(C 1,C 2,H 14) 109.53 -0.001090 -0.12 109.41 37. A(C 1,C 2,C 3) 113.98 0.000745 -0.20 113.78 38. A(C 1,C 2,H 13) 109.49 -0.000439 -0.02 109.47 39. A(C 3,C 2,H 13) 108.50 0.000166 0.48 108.98 40. A(C 6,C 3,H 15) 106.96 -0.000199 0.09 107.05 41. A(C 4,C 3,H 15) 108.14 -0.000823 -0.06 108.07 42. A(C 4,C 3,C 6) 112.31 0.000752 -0.66 111.65 43. A(C 2,C 3,C 4) 111.26 0.000244 -0.31 110.95 44. A(C 2,C 3,C 6) 109.50 -0.000328 1.03 110.54 45. A(C 2,C 3,H 15) 108.49 0.000321 -0.11 108.38 46. A(C 5,C 4,H 16) 118.76 -0.000612 -0.18 118.58 47. A(C 3,C 4,H 16) 115.25 -0.000575 0.03 115.28 48. A(C 3,C 4,C 5) 125.99 0.001188 0.15 126.13 49. A(C 4,C 5,H 18) 122.00 0.000646 0.28 122.28 50. A(C 4,C 5,H 17) 121.51 0.000317 0.50 122.01 51. A(H 17,C 5,H 18) 116.48 -0.000963 -0.78 115.71 52. A(C 3,C 6,C 7) 112.50 0.000691 -0.85 111.64 53. A(C 7,C 6,C 9) 111.54 -0.000118 -0.72 110.82 54. A(C 3,C 6,C 9) 109.54 0.000092 1.17 110.71 55. A(C 9,C 6,H 19) 109.22 0.000868 -0.17 109.05 56. A(C 7,C 6,H 19) 107.38 -0.000431 0.10 107.47 57. A(C 3,C 6,H 19) 106.48 -0.001140 0.52 107.00 58. A(C 8,C 7,H 20) 119.17 -0.000276 0.11 119.27 59. A(C 6,C 7,H 20) 115.27 -0.000367 -0.26 115.01 60. A(C 6,C 7,C 8) 125.56 0.000645 0.15 125.71 61. A(H 21,C 8,H 22) 116.51 -0.000933 -0.70 115.81 62. A(C 7,C 8,H 22) 121.75 0.000161 0.10 121.84 63. A(C 7,C 8,H 21) 121.74 0.000772 0.60 122.34 64. A(C 0,C 9,C 6) 123.08 0.000390 0.92 124.00 65. A(C 6,C 9,H 23) 117.05 -0.000163 -0.74 116.31 66. A(C 0,C 9,H 23) 119.85 -0.000224 -0.16 119.69 67. D(H 11,C 1,C 0,C 9) -120.00 0.000605 -6.10 -126.10 68. D(H 12,C 1,C 0,C 9) 127.30 0.001478 -6.10 121.20 69. D(H 11,C 1,C 0,H 10) 59.67 0.000500 -6.35 53.32 70. D(C 2,C 1,C 0,H 10) -177.97 0.000575 -6.24 -184.21 71. D(C 2,C 1,C 0,C 9) 2.37 0.000680 -5.99 -3.63 72. D(C 3,C 2,C 1,H 11) 149.99 0.000001 6.34 156.33 73. D(H 13,C 2,C 1,H 12) 142.41 -0.000742 5.61 148.02 74. D(H 13,C 2,C 1,H 11) 28.27 -0.000403 5.86 34.13 75. D(H 13,C 2,C 1,C 0) -94.23 -0.001155 5.60 -88.63 76. D(C 3,C 2,C 1,C 0) 27.49 -0.000751 6.08 33.57 77. D(C 3,C 2,C 1,H 12) -95.87 -0.000338 6.08 -89.78 78. D(C 6,C 3,C 2,C 1) -55.95 0.000510 -1.20 -57.15 79. D(C 4,C 3,C 2,H 14) 56.14 -0.000310 -0.44 55.70 80. D(C 4,C 3,C 2,H 13) -58.43 -0.000328 -0.67 -59.11 81. D(C 6,C 3,C 2,H 14) -179.11 0.000590 -0.73 -179.84 82. D(C 6,C 3,C 2,H 13) 66.32 0.000572 -0.96 65.36 83. D(C 4,C 3,C 2,C 1) 179.30 -0.000390 -0.91 178.39 84. D(H 16,C 4,C 3,C 6) -60.53 -0.000211 0.78 -59.75 85. D(H 16,C 4,C 3,C 2) 62.63 0.000095 1.45 64.08 86. D(C 5,C 4,C 3,H 15) 1.89 0.000006 1.46 3.35 87. D(C 5,C 4,C 3,C 6) 119.68 -0.000321 1.15 120.83 88. D(C 5,C 4,C 3,C 2) -117.16 -0.000015 1.82 -115.34 89. D(H 18,C 5,C 4,H 16) -0.12 -0.000029 0.09 -0.03 90. D(H 18,C 5,C 4,C 3) 179.66 0.000085 -0.29 179.37 91. D(H 17,C 5,C 4,H 16) 179.74 0.000003 -0.03 179.71 92. D(H 17,C 5,C 4,C 3) -0.48 0.000117 -0.40 -0.89 93. D(C 9,C 6,C 3,C 2) 53.80 -0.000146 -4.81 48.98 94. D(C 7,C 6,C 3,H 15) 61.07 0.000169 -5.89 55.18 95. D(C 7,C 6,C 3,C 4) -57.41 0.000872 -5.49 -62.90 96. D(C 9,C 6,C 3,C 4) 177.94 0.000460 -4.87 173.07 97. D(C 7,C 6,C 3,C 2) 178.45 0.000266 -5.43 173.01 98. D(C 9,C 6,C 3,H 15) -63.58 -0.000243 -5.27 -68.85 99. D(H 20,C 7,C 6,C 9) 62.84 0.000189 0.04 62.88 100. D(H 20,C 7,C 6,C 3) -60.71 -0.000361 -0.33 -61.04 101. D(C 8,C 7,C 6,H 19) 3.00 0.000739 -0.33 2.67 102. D(C 8,C 7,C 6,C 9) -116.62 0.000018 0.26 -116.37 103. D(C 8,C 7,C 6,C 3) 119.83 -0.000531 -0.12 119.71 104. D(H 22,C 8,C 7,H 20) 0.11 -0.000114 0.14 0.25 105. D(H 22,C 8,C 7,C 6) 179.55 0.000063 -0.09 179.47 106. D(H 21,C 8,C 7,H 20) 179.93 -0.000091 0.06 179.99 107. D(H 21,C 8,C 7,C 6) -0.62 0.000086 -0.17 -0.79 108. D(H 23,C 9,C 6,C 7) 26.42 -0.001218 6.78 33.20 109. D(H 23,C 9,C 6,C 3) 151.62 -0.000342 6.06 157.69 110. D(C 0,C 9,C 6,H 19) 89.52 -0.001282 6.85 96.37 111. D(C 0,C 9,C 6,C 7) -151.95 -0.001332 6.40 -145.56 112. D(C 0,C 9,C 6,C 3) -26.75 -0.000457 5.68 -21.07 113. D(H 23,C 9,C 0,H 10) -0.17 -0.000043 -0.33 -0.50 114. D(H 23,C 9,C 0,C 1) 179.49 -0.000152 -0.59 178.90 115. D(C 6,C 9,C 0,H 10) 178.16 0.000077 0.04 178.20 116. D(C 6,C 9,C 0,C 1) -2.18 -0.000033 -0.21 -2.39 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.739 %) Internal coordinates : 0.000 s ( 1.008 %) B/P matrices and projection : 0.003 s (56.151 %) Hessian update/contruction : 0.000 s ( 4.974 %) Making the step : 0.001 s (15.371 %) Converting the step to Cartesian: 0.000 s ( 1.882 %) Storing new data : 0.000 s ( 0.426 %) Checking convergence : 0.000 s ( 0.493 %) Final printing : 0.001 s (18.933 %) Total time : 0.004 s Time for energy+gradient : 5.158 s Time for complete geometry iter : 5.791 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.009800 2.302614 0.351749 C -0.472698 2.514805 0.448537 C -1.294309 1.309839 -0.044616 C -0.625715 -0.045664 0.233882 C -1.491206 -1.180618 -0.235703 C -2.060030 -2.115192 0.540474 C 0.786674 -0.094482 -0.409241 C 1.538283 -1.340825 -0.014397 C 1.993671 -2.279987 -0.856361 C 1.574917 1.148537 -0.052194 H 1.656949 3.154536 0.622010 H -0.762431 3.419298 -0.132894 H -0.730842 2.784783 1.499474 H -1.476762 1.407194 -1.137992 H -2.299178 1.329251 0.424871 H -0.487084 -0.149962 1.335402 H -1.667182 -1.220483 -1.328581 H -1.918774 -2.132014 1.634918 H -2.693455 -2.916189 0.128188 H 0.640545 -0.128016 -1.517158 H 1.722798 -1.451846 1.071035 H 1.838368 -2.220315 -1.947125 H 2.544508 -3.164010 -0.497988 H 2.673153 1.068745 -0.116293 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.908246 4.351310 0.664709 1 C 6.0000 0 12.011 -0.893271 4.752293 0.847612 2 C 6.0000 0 12.011 -2.445889 2.475238 -0.084311 3 C 6.0000 0 12.011 -1.182430 -0.086292 0.441973 4 C 6.0000 0 12.011 -2.817971 -2.231045 -0.445415 5 C 6.0000 0 12.011 -3.892892 -3.997133 1.021348 6 C 6.0000 0 12.011 1.486598 -0.178546 -0.773354 7 C 6.0000 0 12.011 2.906934 -2.533792 -0.027206 8 C 6.0000 0 12.011 3.767493 -4.308550 -1.618287 9 C 6.0000 0 12.011 2.976161 2.170421 -0.098633 10 H 1.0000 0 1.008 3.131180 5.961210 1.175428 11 H 1.0000 0 1.008 -1.440787 6.461536 -0.251132 12 H 1.0000 0 1.008 -1.381092 5.262477 2.833596 13 H 1.0000 0 1.008 -2.790677 2.659211 -2.150492 14 H 1.0000 0 1.008 -4.344816 2.511920 0.802891 15 H 1.0000 0 1.008 -0.920456 -0.283387 2.523544 16 H 1.0000 0 1.008 -3.150517 -2.306378 -2.510654 17 H 1.0000 0 1.008 -3.625958 -4.028923 3.089547 18 H 1.0000 0 1.008 -5.089892 -5.510799 0.242241 19 H 1.0000 0 1.008 1.210455 -0.241915 -2.867013 20 H 1.0000 0 1.008 3.255616 -2.743591 2.023963 21 H 1.0000 0 1.008 3.474011 -4.195788 -3.679532 22 H 1.0000 0 1.008 4.808424 -5.979112 -0.941062 23 H 1.0000 0 1.008 5.051528 2.019636 -0.219761 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.500731561077 0.00000000 0.00000000 C 2 1 0 1.539540945677 113.31995341 0.00000000 C 3 2 1 1.536869396165 113.58453795 33.57941566 C 4 3 2 1.502566491684 111.03809265 178.45057734 C 5 4 3 1.341431914775 126.13342336 244.61346369 C 4 3 2 1.552685781994 110.38951730 302.97515540 C 7 4 3 1.508041125965 111.77134895 172.98963075 C 8 7 4 1.341009590594 125.70881015 119.77733030 C 1 2 3 1.347004236385 123.70520104 356.37603625 H 1 2 3 1.103455294188 117.02583868 175.79480360 H 2 1 3 1.113603529508 109.76622834 237.56660431 H 2 1 3 1.115345450545 108.88258475 124.79919317 H 3 2 1 1.112761403631 109.49786330 271.40041741 H 3 2 1 1.109304420728 109.52169266 156.26892569 H 4 3 2 1.115097931254 108.39605095 59.92294399 H 5 4 3 1.107672363466 115.28001931 64.03782788 H 6 5 4 1.103650215973 122.01480909 359.11515401 H 6 5 4 1.101273468402 122.27712776 179.37154862 H 7 4 3 1.118014738227 107.00820762 290.36242976 H 8 7 4 1.106586775295 115.01416593 299.02234538 H 9 8 7 1.103379291680 122.34440654 359.20630861 H 9 8 7 1.101521122810 121.84363351 179.46521595 H 10 1 2 1.102995424287 119.81048391 178.93117214 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.835971650968 0.00000000 0.00000000 C 2 1 0 2.909310759288 113.31995341 0.00000000 C 3 2 1 2.904262262357 113.58453795 33.57941566 C 4 3 2 2.839439167289 111.03809265 178.45057734 C 5 4 3 2.534938946225 126.13342336 244.61346369 C 4 3 2 2.934150900002 110.38951730 302.97515540 C 7 4 3 2.849784726765 111.77134895 172.98963075 C 8 7 4 2.534140869185 125.70881015 119.77733030 C 1 2 3 2.545469108000 123.70520104 356.37603625 H 1 2 3 2.085228307040 117.02583868 175.79480360 H 2 1 3 2.104405692538 109.76622834 237.56660431 H 2 1 3 2.107697446244 108.88258475 124.79919317 H 3 2 1 2.102814305260 109.49786330 271.40041741 H 3 2 1 2.096281554324 109.52169266 156.26892569 H 4 3 2 2.107229702572 108.39605095 59.92294399 H 5 4 3 2.093197413064 115.28001931 64.03782788 H 6 5 4 2.085596655832 122.01480909 359.11515401 H 6 5 4 2.081105253834 122.27712776 179.37154862 H 7 4 3 2.112741668936 107.00820762 290.36242976 H 8 7 4 2.091145948727 115.01416593 299.02234538 H 9 8 7 2.085084683115 122.34440654 359.20630861 H 9 8 7 2.081573252841 121.84363351 179.46521595 H 10 1 2 2.084359278871 119.81048391 178.93117214 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4830 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12097 la=0 lb=0: 1597 shell pairs la=1 lb=0: 1814 shell pairs la=1 lb=1: 536 shell pairs la=2 lb=0: 526 shell pairs la=2 lb=1: 308 shell pairs la=2 lb=2: 49 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.79 MB left = 4086.21 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.252902146483 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.706e-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 ... 104612 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6016517137455253 0.00e+00 1.21e-03 9.82e-03 3.39e-02 0.700 0.1 2 -388.6053691473391041 -3.72e-03 1.13e-03 9.51e-03 2.67e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6082475678414880 -2.88e-03 8.86e-04 7.51e-03 1.97e-02 0.700 0.1 4 -388.6102961167585477 -2.05e-03 2.20e-03 1.86e-02 1.41e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6151014775112458 -4.81e-03 1.01e-04 8.96e-04 4.73e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6151053256090222 -3.85e-06 9.36e-05 8.25e-04 1.73e-04 0.1 7 -388.6151058358213390 -5.10e-07 6.85e-05 4.71e-04 2.15e-04 0.1 8 -388.6151058250133588 1.08e-08 5.81e-05 5.09e-04 1.82e-04 0.1 9 -388.6151064860170550 -6.61e-07 1.17e-05 1.16e-04 1.61e-05 0.1 10 -388.6151064829666097 3.05e-09 7.10e-06 7.27e-05 2.06e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61510650605572 Eh -10574.75466 eV Components: Nuclear Repulsion : 506.25290214648345 Eh 13775.84182 eV Electronic Energy : -894.86800865253917 Eh -24350.59648 eV One Electron Energy: -1526.72827770661388 Eh -41544.38851 eV Two Electron Energy: 631.86026905407471 Eh 17193.79204 eV Virial components: Potential Energy : -772.49756221896428 Eh -21020.72734 eV Kinetic Energy : 383.88245571290855 Eh 10445.97268 eV Virial Ratio : 2.01232838521979 DFT components: N(Alpha) : 37.000094025978 electrons N(Beta) : 37.000094025978 electrons N(Total) : 74.000188051957 electrons E(X) : -56.314478594458 Eh E(C) : -2.427269719557 Eh E(XC) : -58.741748314015 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.0504e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.2653e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.1010e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.7350e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.0645e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3066e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024700283 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.639806788921 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000237861 0.000491685 0.000089078 2 C : -0.000143383 0.000474766 0.000107215 3 C : -0.000363308 0.000317285 -0.000047493 4 C : -0.000215701 -0.000014302 0.000065498 5 C : -0.000513812 -0.000295518 -0.000061043 6 C : -0.000480201 -0.000425606 0.000160288 7 C : 0.000234939 -0.000034658 -0.000128750 8 C : 0.000482159 -0.000340401 0.000006828 9 C : 0.000432581 -0.000448548 -0.000192122 10 C : 0.000440779 0.000290361 -0.000004401 11 H : 0.000073531 0.000102748 0.000026880 12 H : -0.000037919 0.000116994 0.000001545 13 H : -0.000036251 0.000116699 0.000060768 14 H : -0.000109889 0.000087766 -0.000059077 15 H : -0.000123394 0.000089933 0.000018124 16 H : -0.000064144 -0.000030586 0.000065163 17 H : -0.000136445 -0.000085833 -0.000063372 18 H : -0.000093617 -0.000100769 0.000062895 19 H : -0.000066537 -0.000073835 0.000011828 20 H : 0.000072901 -0.000027052 -0.000087747 21 H : 0.000129080 -0.000106135 0.000055783 22 H : 0.000084270 -0.000101917 -0.000070309 23 H : 0.000058908 -0.000079400 -0.000016028 24 H : 0.000137593 0.000076326 -0.000001553 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 ... 0.0017432479 RMS gradient ... 0.0002054437 MAX gradient ... 0.0005138117 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000300223 -0.001001113 0.001044641 2 C : 0.001084638 -0.000159684 -0.000712782 3 C : 0.002469356 -0.004651119 -0.000137648 4 C : 0.000300672 0.002131384 -0.004282062 5 C : 0.000221691 0.000103777 0.002815203 6 C : 0.001324259 0.002358451 -0.003083107 7 C : 0.001026373 0.001548412 0.003111849 8 C : 0.000643257 -0.001634353 -0.001879273 9 C : -0.001578188 0.003188881 0.001880987 10 C : -0.001041770 -0.000159210 0.000039379 11 H : -0.000366010 -0.000143179 0.000281609 12 H : -0.001003982 -0.000045173 0.000021209 13 H : 0.000276051 0.002123468 -0.000352046 14 H : -0.001607956 0.000990043 0.000282149 15 H : 0.000185859 0.000923414 0.000227834 16 H : 0.000089132 -0.000893933 0.000187954 17 H : -0.000179828 -0.000305759 -0.000025858 18 H : -0.000970558 -0.001289564 0.000102174 19 H : -0.000123777 -0.000518011 0.001498022 20 H : -0.001413943 -0.000536179 -0.000177543 21 H : -0.000074114 0.000231783 0.000072852 22 H : 0.000913370 -0.001622323 -0.000190889 23 H : 0.000112525 -0.000300373 -0.001063354 24 H : 0.000013165 -0.000339640 0.000338702 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000775901 0.0001406494 0.0001276219 Norm of the Cartesian gradient ... 0.0118524075 RMS gradient ... 0.0013968196 MAX gradient ... 0.0046511190 ------- TIMINGS ------- Total SCF gradient time .... 0.816 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.046 sec ( 5.7%) RI-J Coulomb gradient .... 0.179 sec ( 21.9%) XC gradient .... 0.557 sec ( 68.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.639806789 Eh Current gradient norm .... 0.011852407 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 .... 0.898044422 Lowest eigenvalues of augmented Hessian: -0.001102409 0.003332545 0.014685866 0.016895637 0.021823146 Length of the computed step .... 0.489847461 The final length of the internal step .... 0.489847461 Converting the step to Cartesian space: Initial RMS(Int)= 0.0454811950 Transforming coordinates: Iter 0: RMS(Cart)= 0.1125924808 RMS(Int)= 0.5819659086 Iter 5: RMS(Cart)= 0.0000008846 RMS(Int)= 0.0000005926 done Storing new coordinates .... done The predicted energy change is .... -0.000683466 Previously predicted energy change .... -0.000922303 Actually observed energy change .... -0.001124870 Ratio of predicted to observed change .... 1.219631613 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0011248701 0.0000050000 NO RMS gradient 0.0006964623 0.0001000000 NO MAX gradient 0.0022219378 0.0003000000 NO RMS step 0.0454811950 0.0020000000 NO MAX step 0.1230293560 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0075 Max(Angles) 0.81 Max(Dihed) 7.05 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5007 -0.000888 -0.0005 1.5002 2. B(C 2,C 1) 1.5395 0.000635 -0.0075 1.5320 3. B(C 3,C 2) 1.5369 -0.001809 -0.0014 1.5355 4. B(C 4,C 3) 1.5026 -0.000825 0.0014 1.5040 5. B(C 5,C 4) 1.3414 -0.001344 -0.0003 1.3412 6. B(C 6,C 3) 1.5527 -0.001902 -0.0011 1.5515 7. B(C 7,C 6) 1.5080 -0.000185 -0.0002 1.5078 8. B(C 8,C 7) 1.3410 -0.001469 -0.0002 1.3409 9. B(C 9,C 6) 1.5146 -0.000966 -0.0005 1.5141 10. B(C 9,C 0) 1.3470 -0.000376 -0.0000 1.3470 11. B(H 10,C 0) 1.1035 -0.000256 -0.0004 1.1030 12. B(H 11,C 1) 1.1136 0.000213 -0.0000 1.1136 13. B(H 12,C 1) 1.1153 0.000119 0.0007 1.1160 14. B(H 13,C 2) 1.1128 0.000074 0.0002 1.1130 15. B(H 14,C 2) 1.1093 -0.000057 0.0003 1.1096 16. B(H 15,C 3) 1.1151 0.000280 -0.0006 1.1145 17. B(H 16,C 4) 1.1077 0.000067 -0.0006 1.1070 18. B(H 17,C 5) 1.1037 -0.000006 -0.0003 1.1033 19. B(H 18,C 5) 1.1013 -0.000111 -0.0000 1.1013 20. B(H 19,C 6) 1.1180 0.000376 -0.0005 1.1175 21. B(H 20,C 7) 1.1066 0.000037 -0.0002 1.1063 22. B(H 21,C 8) 1.1034 -0.000029 -0.0001 1.1032 23. B(H 22,C 8) 1.1015 -0.000048 -0.0001 1.1014 24. B(H 23,C 9) 1.1030 0.000019 0.0001 1.1031 25. A(C 1,C 0,H 10) 117.03 -0.000292 0.20 117.22 26. A(C 9,C 0,H 10) 119.27 0.000273 -0.16 119.10 27. A(C 1,C 0,C 9) 123.71 0.000019 -0.03 123.67 28. A(C 2,C 1,H 12) 111.58 0.001630 -0.41 111.16 29. A(C 0,C 1,H 12) 108.88 -0.000776 0.38 109.26 30. A(H 11,C 1,H 12) 103.60 -0.001072 0.32 103.92 31. A(C 2,C 1,H 11) 109.25 -0.000431 0.26 109.50 32. A(C 0,C 1,H 11) 109.77 0.001373 -0.07 109.70 33. A(C 0,C 1,C 2) 113.32 -0.000722 -0.40 112.92 34. A(H 13,C 2,H 14) 105.41 -0.000456 0.25 105.66 35. A(C 3,C 2,H 14) 109.44 0.000783 -0.16 109.28 36. A(C 1,C 2,H 14) 109.52 -0.001029 0.38 109.90 37. A(C 1,C 2,C 3) 113.58 0.000582 -0.73 112.85 38. A(C 1,C 2,H 13) 109.50 -0.000436 0.11 109.61 39. A(C 3,C 2,H 13) 109.06 0.000484 0.18 109.24 40. A(C 6,C 3,H 15) 107.05 -0.000221 0.19 107.24 41. A(C 4,C 3,H 15) 108.04 -0.000593 0.21 108.25 42. A(C 4,C 3,C 6) 111.76 0.000364 -0.49 111.27 43. A(C 2,C 3,C 4) 111.04 -0.000208 -0.07 110.97 44. A(C 2,C 3,C 6) 110.39 0.000263 0.38 110.77 45. A(C 2,C 3,H 15) 108.40 0.000377 -0.24 108.15 46. A(C 5,C 4,H 16) 118.58 -0.001013 0.07 118.65 47. A(C 3,C 4,H 16) 115.28 -0.000288 0.06 115.34 48. A(C 3,C 4,C 5) 126.13 0.001303 -0.13 126.00 49. A(C 4,C 5,H 18) 122.28 0.001070 -0.05 122.23 50. A(C 4,C 5,H 17) 122.01 0.001152 0.09 122.11 51. A(H 17,C 5,H 18) 115.71 -0.002222 -0.05 115.66 52. A(C 3,C 6,C 7) 111.77 0.000385 -0.67 111.10 53. A(C 7,C 6,C 9) 110.93 -0.000014 -0.53 110.40 54. A(C 3,C 6,C 9) 110.49 -0.000004 0.78 111.26 55. A(C 9,C 6,H 19) 109.04 0.000988 -0.44 108.60 56. A(C 7,C 6,H 19) 107.45 -0.000364 0.09 107.54 57. A(C 3,C 6,H 19) 107.01 -0.001011 0.81 107.82 58. A(C 8,C 7,H 20) 119.27 -0.000047 0.08 119.35 59. A(C 6,C 7,H 20) 115.01 -0.000567 -0.07 114.94 60. A(C 6,C 7,C 8) 125.71 0.000616 -0.01 125.70 61. A(H 21,C 8,H 22) 115.81 -0.002070 -0.02 115.79 62. A(C 7,C 8,H 22) 121.84 0.000237 -0.01 121.83 63. A(C 7,C 8,H 21) 122.34 0.001833 0.03 122.38 64. A(C 0,C 9,C 6) 123.75 0.000254 0.52 124.26 65. A(C 6,C 9,H 23) 116.43 -0.000358 -0.43 116.01 66. A(C 0,C 9,H 23) 119.81 0.000106 -0.08 119.73 67. D(H 11,C 1,C 0,C 9) -126.06 0.000397 -6.06 -132.12 68. D(H 12,C 1,C 0,C 9) 121.18 0.001363 -6.60 114.58 69. D(H 11,C 1,C 0,H 10) 53.36 0.000424 -6.18 47.18 70. D(C 2,C 1,C 0,H 10) 175.79 0.000375 -6.18 169.62 71. D(C 2,C 1,C 0,C 9) -3.62 0.000348 -6.06 -9.68 72. D(C 3,C 2,C 1,H 11) 156.30 0.000325 6.58 162.89 73. D(H 13,C 2,C 1,H 12) 148.07 -0.001026 7.05 155.12 74. D(H 13,C 2,C 1,H 11) 34.12 -0.000382 6.75 40.87 75. D(H 13,C 2,C 1,C 0) -88.60 -0.001337 6.93 -81.67 76. D(C 3,C 2,C 1,C 0) 33.58 -0.000630 6.76 40.34 77. D(C 3,C 2,C 1,H 12) -89.75 -0.000319 6.88 -82.87 78. D(C 6,C 3,C 2,C 1) -57.02 0.000307 -2.15 -59.17 79. D(C 4,C 3,C 2,H 14) 55.72 0.000138 -1.59 54.12 80. D(C 4,C 3,C 2,H 13) -59.13 -0.000010 -1.91 -61.04 81. D(C 6,C 3,C 2,H 14) -179.76 0.000649 -2.00 -181.76 82. D(C 6,C 3,C 2,H 13) 65.40 0.000501 -2.32 63.08 83. D(C 4,C 3,C 2,C 1) 178.45 -0.000204 -1.74 176.71 84. D(H 16,C 4,C 3,C 6) -59.71 -0.000197 0.53 -59.18 85. D(H 16,C 4,C 3,C 2) 64.04 0.000257 0.60 64.64 86. D(C 5,C 4,C 3,H 15) 3.36 0.000159 0.76 4.11 87. D(C 5,C 4,C 3,C 6) 120.87 -0.000269 0.86 121.73 88. D(C 5,C 4,C 3,C 2) -115.39 0.000186 0.94 -114.45 89. D(H 18,C 5,C 4,H 16) -0.04 -0.000011 0.05 0.02 90. D(H 18,C 5,C 4,C 3) 179.37 0.000067 -0.29 179.08 91. D(H 17,C 5,C 4,H 16) 179.71 0.000002 -0.04 179.66 92. D(H 17,C 5,C 4,C 3) -0.88 0.000080 -0.39 -1.27 93. D(C 9,C 6,C 3,C 2) 48.95 -0.000093 -3.87 45.07 94. D(C 7,C 6,C 3,H 15) 55.21 -0.000302 -4.51 50.70 95. D(C 7,C 6,C 3,C 4) -62.90 0.000350 -4.63 -67.53 96. D(C 9,C 6,C 3,C 4) 173.06 0.000094 -4.02 169.03 97. D(C 7,C 6,C 3,C 2) 172.99 0.000164 -4.48 168.51 98. D(C 9,C 6,C 3,H 15) -68.83 -0.000558 -3.91 -72.74 99. D(H 20,C 7,C 6,C 9) 62.81 0.000007 0.03 62.84 100. D(H 20,C 7,C 6,C 3) -60.98 -0.000257 -0.10 -61.08 101. D(C 8,C 7,C 6,H 19) 2.67 0.000856 -0.78 1.89 102. D(C 8,C 7,C 6,C 9) -116.43 -0.000112 0.02 -116.41 103. D(C 8,C 7,C 6,C 3) 119.78 -0.000377 -0.10 119.67 104. D(H 22,C 8,C 7,H 20) 0.25 -0.000102 0.09 0.34 105. D(H 22,C 8,C 7,C 6) 179.47 0.000019 0.08 179.55 106. D(H 21,C 8,C 7,H 20) 179.99 -0.000066 -0.04 179.95 107. D(H 21,C 8,C 7,C 6) -0.79 0.000055 -0.04 -0.83 108. D(H 23,C 9,C 6,C 7) 33.21 -0.000578 6.21 39.42 109. D(H 23,C 9,C 6,C 3) 157.73 -0.000095 5.53 163.26 110. D(C 0,C 9,C 6,H 19) 96.34 -0.000860 6.44 102.78 111. D(C 0,C 9,C 6,C 7) -145.52 -0.000704 5.94 -139.59 112. D(C 0,C 9,C 6,C 3) -21.00 -0.000221 5.26 -15.74 113. D(H 23,C 9,C 0,H 10) -0.48 0.000049 -0.40 -0.87 114. D(H 23,C 9,C 0,C 1) 178.93 0.000074 -0.52 178.41 115. D(C 6,C 9,C 0,H 10) 178.22 0.000174 -0.12 178.10 116. D(C 6,C 9,C 0,C 1) -2.38 0.000198 -0.24 -2.62 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.333 %) Internal coordinates : 0.000 s ( 0.416 %) B/P matrices and projection : 0.002 s (41.010 %) Hessian update/contruction : 0.001 s (10.850 %) Making the step : 0.001 s (14.197 %) Converting the step to Cartesian: 0.000 s ( 1.704 %) Storing new data : 0.000 s ( 0.374 %) Checking convergence : 0.000 s ( 0.478 %) Final printing : 0.001 s (30.617 %) Total time : 0.005 s Time for energy+gradient : 5.335 s Time for complete geometry iter : 5.983 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.008681 2.307534 0.298741 C -0.463688 2.481343 0.527262 C -1.288609 1.316950 -0.029663 C -0.627533 -0.046915 0.216469 C -1.503005 -1.167295 -0.273669 C -2.086539 -2.103379 0.489206 C 0.777697 -0.099862 -0.439128 C 1.548908 -1.310400 0.022706 C 2.011847 -2.291005 -0.765967 C 1.559790 1.165522 -0.155882 H 1.659351 3.173257 0.507964 H -0.806365 3.435511 0.066668 H -0.654056 2.626432 1.617329 H -1.445389 1.458207 -1.122438 H -2.302462 1.320339 0.421137 H -0.484587 -0.170857 1.314796 H -1.676693 -1.189387 -1.366758 H -1.948068 -2.138328 1.583275 H -2.729866 -2.889875 0.064563 H 0.636743 -0.192034 -1.543858 H 1.741079 -1.353724 1.111374 H 1.848590 -2.298400 -1.857029 H 2.575925 -3.145494 -0.360073 H 2.648246 1.111862 -0.327027 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.906132 4.360606 0.564539 1 C 6.0000 0 12.011 -0.876243 4.689059 0.996380 2 C 6.0000 0 12.011 -2.435118 2.488675 -0.056055 3 C 6.0000 0 12.011 -1.185865 -0.088656 0.409067 4 C 6.0000 0 12.011 -2.840268 -2.205868 -0.517159 5 C 6.0000 0 12.011 -3.942987 -3.974810 0.924466 6 C 6.0000 0 12.011 1.469634 -0.188712 -0.829831 7 C 6.0000 0 12.011 2.927012 -2.476298 0.042909 8 C 6.0000 0 12.011 3.801840 -4.329372 -1.447468 9 C 6.0000 0 12.011 2.947576 2.202517 -0.294575 10 H 1.0000 0 1.008 3.135719 5.996586 0.959913 11 H 1.0000 0 1.008 -1.523809 6.492175 0.125984 12 H 1.0000 0 1.008 -1.235986 4.963237 3.056309 13 H 1.0000 0 1.008 -2.731389 2.755613 -2.121101 14 H 1.0000 0 1.008 -4.351023 2.495078 0.795834 15 H 1.0000 0 1.008 -0.915736 -0.322873 2.484605 16 H 1.0000 0 1.008 -3.168491 -2.247615 -2.582798 17 H 1.0000 0 1.008 -3.681316 -4.040855 2.991955 18 H 1.0000 0 1.008 -5.158699 -5.461073 0.122006 19 H 1.0000 0 1.008 1.203271 -0.362891 -2.917469 20 H 1.0000 0 1.008 3.290162 -2.558167 2.100192 21 H 1.0000 0 1.008 3.493328 -4.343347 -3.509276 22 H 1.0000 0 1.008 4.867793 -5.944123 -0.680439 23 H 1.0000 0 1.008 5.004460 2.101115 -0.617991 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.500100578032 0.00000000 0.00000000 C 2 1 0 1.531819652490 112.65053633 0.00000000 C 3 2 1 1.535490286200 112.64654769 40.32327489 C 4 3 2 1.503974461770 111.02822885 176.76119724 C 5 4 3 1.341172331796 126.00380125 245.52209841 C 4 3 2 1.551541346446 110.64094578 300.92979143 C 7 4 3 1.507800011548 111.17521021 168.49419055 C 8 7 4 1.340859114672 125.70257796 119.71863720 C 1 2 3 1.347068839124 123.44895681 350.32856693 H 1 2 3 1.103006088560 117.33322476 169.62412390 H 2 1 3 1.113557485839 109.77420202 237.58592458 H 2 1 3 1.116036716210 109.34626959 124.21674207 H 3 2 1 1.112965362247 109.65518936 278.34530362 H 3 2 1 1.109563382638 110.00097446 162.56631500 H 4 3 2 1.114503417762 108.17780980 58.13101361 H 5 4 3 1.107022711065 115.34004507 64.61287709 H 6 5 4 1.103349883296 122.10898734 358.72644473 H 6 5 4 1.101257656914 122.22907367 179.07970109 H 7 4 3 1.117493941445 107.83609146 286.12940272 H 8 7 4 1.106346500363 114.94096397 298.96466097 H 9 8 7 1.103233162883 122.37830491 359.16851138 H 9 8 7 1.101401808949 121.83243633 179.54946640 H 10 1 2 1.103135161327 119.81959033 178.43150617 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.834779265817 0.00000000 0.00000000 C 2 1 0 2.894719629764 112.65053633 0.00000000 C 3 2 1 2.901656122214 112.64654769 40.32327489 C 4 3 2 2.842099845156 111.02822885 176.76119724 C 5 4 3 2.534448405488 126.00380125 245.52209841 C 4 3 2 2.931988230239 110.64094578 300.92979143 C 7 4 3 2.849329086549 111.17521021 168.49419055 C 8 7 4 2.533856510903 125.70257796 119.71863720 C 1 2 3 2.545591189483 123.44895681 350.32856693 H 1 2 3 2.084379431426 117.33322476 169.62412390 H 2 1 3 2.104318682614 109.77420202 237.58592458 H 2 1 3 2.109003749037 109.34626959 124.21674207 H 3 2 1 2.103199731188 109.65518936 278.34530362 H 3 2 1 2.096770921412 110.00097446 162.56631500 H 4 3 2 2.106106234889 108.17780980 58.13101361 H 5 4 3 2.091969747944 115.34004507 64.61287709 H 6 5 4 2.085029109324 122.10898734 358.72644473 H 6 5 4 2.081075374452 122.22907367 179.07970109 H 7 4 3 2.111757505647 107.83609146 286.12940272 H 8 7 4 2.090691894908 114.94096397 298.96466097 H 9 8 7 2.084808539709 122.37830491 359.16851138 H 9 8 7 2.081347782319 121.83243633 179.54946640 H 10 1 2 2.084623343607 119.81959033 178.43150617 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4837 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12111 la=0 lb=0: 1598 shell pairs la=1 lb=0: 1813 shell pairs la=1 lb=1: 537 shell pairs la=2 lb=0: 530 shell pairs la=2 lb=1: 309 shell pairs la=2 lb=2: 50 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.79 MB left = 4086.21 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.753981052838 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.930e-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 ... 104607 Total number of batches ... 1646 Average number of points per batch ... 63 Average number of grid points per atom ... 4359 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6049959354497787 0.00e+00 1.10e-03 9.32e-03 3.35e-02 0.700 0.2 2 -388.6079947245086714 -3.00e-03 1.03e-03 8.53e-03 2.59e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6103214001609558 -2.33e-03 8.10e-04 6.69e-03 1.88e-02 0.700 0.1 4 -388.6119785617198659 -1.66e-03 2.01e-03 1.66e-02 1.34e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6158648373130973 -3.89e-03 9.19e-05 8.00e-04 4.33e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6158680957107663 -3.26e-06 8.44e-05 7.38e-04 1.71e-04 0.1 7 -388.6158687632600959 -6.68e-07 5.96e-05 4.23e-04 1.55e-04 0.1 8 -388.6158683881586740 3.75e-07 4.95e-05 3.96e-04 2.14e-04 0.1 9 -388.6158690634621280 -6.75e-07 6.93e-06 6.06e-05 8.99e-06 0.1 10 -388.6158690560133664 7.45e-09 4.08e-06 3.36e-05 1.69e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61586906731168 Eh -10574.77541 eV Components: Nuclear Repulsion : 506.75398105283830 Eh 13789.47687 eV Electronic Energy : -895.36985012014998 Eh -24364.25228 eV One Electron Energy: -1527.72200111775783 Eh -41571.42910 eV Two Electron Energy: 632.35215099760785 Eh 17207.17682 eV Virial components: Potential Energy : -772.51633602997413 Eh -21021.23820 eV Kinetic Energy : 383.90046696266239 Eh 10446.46279 eV Virial Ratio : 2.01228287671009 DFT components: N(Alpha) : 37.000101826746 electrons N(Beta) : 37.000101826746 electrons N(Total) : 74.000203653492 electrons E(X) : -56.318964495328 Eh E(C) : -2.427713992697 Eh E(XC) : -58.746678488025 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.4488e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3557e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.0811e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.3274e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6905e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3049e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024737176 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.640606243680 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000234394 0.000497385 0.000075660 2 C : -0.000141753 0.000470679 0.000134553 3 C : -0.000360679 0.000321017 -0.000037031 4 C : -0.000216155 -0.000013239 0.000061654 5 C : -0.000516368 -0.000295546 -0.000074522 6 C : -0.000483236 -0.000425987 0.000148086 7 C : 0.000232456 -0.000037269 -0.000138945 8 C : 0.000485695 -0.000341679 0.000022370 9 C : 0.000437163 -0.000455570 -0.000164799 10 C : 0.000434599 0.000296463 -0.000041272 11 H : 0.000074290 0.000104702 0.000022126 12 H : -0.000038114 0.000114608 0.000010099 13 H : -0.000034684 0.000116598 0.000069529 14 H : -0.000106546 0.000089919 -0.000054485 15 H : -0.000122802 0.000090154 0.000019456 16 H : -0.000064883 -0.000031143 0.000064081 17 H : -0.000134834 -0.000085423 -0.000066772 18 H : -0.000094950 -0.000101764 0.000060440 19 H : -0.000066416 -0.000073324 0.000010135 20 H : 0.000072050 -0.000029029 -0.000090485 21 H : 0.000129242 -0.000105929 0.000061406 22 H : 0.000085750 -0.000105187 -0.000064285 23 H : 0.000059406 -0.000079791 -0.000011228 24 H : 0.000136380 0.000079352 -0.000015770 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 ... 0.0017477612 RMS gradient ... 0.0002059756 MAX gradient ... 0.0005163685 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001016850 -0.000662810 0.000473671 2 C : 0.001263593 -0.002537206 -0.000699511 3 C : 0.003538087 -0.002997992 -0.000279400 4 C : 0.000982715 0.003276941 -0.001529117 5 C : -0.000044761 -0.000343686 0.001237749 6 C : 0.001510643 0.002930438 -0.002737768 7 C : 0.000028405 0.000788562 0.001756358 8 C : 0.000115839 -0.001161703 -0.001095158 9 C : -0.001676817 0.003604883 0.001704032 10 C : -0.001119419 -0.000349690 0.000293677 11 H : -0.000450758 -0.000329131 0.000097823 12 H : -0.000832944 0.000175857 -0.000006463 13 H : -0.000038107 0.001662765 0.000020428 14 H : -0.001499653 0.000800599 0.000204730 15 H : 0.000056789 0.000436198 0.000166877 16 H : 0.000179494 -0.000674099 -0.000058966 17 H : -0.000164433 -0.000423021 0.000258063 18 H : -0.001038717 -0.001389252 -0.000068024 19 H : -0.000104098 -0.000459458 0.001483481 20 H : -0.000597761 -0.000343096 -0.000143036 21 H : -0.000111291 0.000219101 0.000007954 22 H : 0.000947895 -0.001694739 -0.000045316 23 H : 0.000043351 -0.000283417 -0.001072167 24 H : 0.000028798 -0.000246045 0.000030081 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001384053 0.0000294016 0.0002285311 Norm of the Cartesian gradient ... 0.0105401006 RMS gradient ... 0.0012421628 MAX gradient ... 0.0036048832 ------- TIMINGS ------- Total SCF gradient time .... 0.794 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.043 sec ( 5.4%) RI-J Coulomb gradient .... 0.179 sec ( 22.5%) XC gradient .... 0.533 sec ( 67.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.640606244 Eh Current gradient norm .... 0.010540101 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 .... 0.954054299 Lowest eigenvalues of augmented Hessian: -0.000537191 0.002741651 0.014664920 0.016903140 0.021054205 Length of the computed step .... 0.314063641 The final length of the internal step .... 0.314063641 Converting the step to Cartesian space: Initial RMS(Int)= 0.0291600770 Transforming coordinates: Iter 0: RMS(Cart)= 0.0615177089 RMS(Int)= 0.0290640855 Iter 5: RMS(Cart)= 0.0000000473 RMS(Int)= 0.0000000357 done Storing new coordinates .... done The predicted energy change is .... -0.000295089 Previously predicted energy change .... -0.000683466 Actually observed energy change .... -0.000799455 Ratio of predicted to observed change .... 1.169706079 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007994548 0.0000050000 NO RMS gradient 0.0007070960 0.0001000000 NO MAX gradient 0.0028344796 0.0003000000 NO RMS step 0.0291600770 0.0020000000 NO MAX step 0.0966590745 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0030 Max(Angles) 0.78 Max(Dihed) 5.54 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5001 -0.001687 0.0021 1.5022 2. B(C 2,C 1) 1.5318 -0.001397 -0.0027 1.5292 3. B(C 3,C 2) 1.5355 -0.002834 0.0030 1.5385 4. B(C 4,C 3) 1.5040 -0.000382 0.0007 1.5047 5. B(C 5,C 4) 1.3412 -0.001671 0.0009 1.3421 6. B(C 6,C 3) 1.5515 -0.002497 0.0029 1.5544 7. B(C 7,C 6) 1.5078 -0.001051 0.0007 1.5085 8. B(C 8,C 7) 1.3409 -0.001769 0.0010 1.3419 9. B(C 9,C 6) 1.5143 -0.001530 0.0016 1.5159 10. B(C 9,C 0) 1.3471 -0.000724 0.0004 1.3475 11. B(H 10,C 0) 1.1030 -0.000505 0.0001 1.1031 12. B(H 11,C 1) 1.1136 0.000408 -0.0006 1.1129 13. B(H 12,C 1) 1.1160 0.000244 -0.0001 1.1159 14. B(H 13,C 2) 1.1130 0.000111 -0.0000 1.1129 15. B(H 14,C 2) 1.1096 0.000016 0.0000 1.1096 16. B(H 15,C 3) 1.1145 0.000040 -0.0006 1.1139 17. B(H 16,C 4) 1.1070 -0.000219 -0.0002 1.1068 18. B(H 17,C 5) 1.1033 -0.000156 -0.0002 1.1032 19. B(H 18,C 5) 1.1013 -0.000182 0.0000 1.1013 20. B(H 19,C 6) 1.1175 0.000245 -0.0008 1.1167 21. B(H 20,C 7) 1.1063 -0.000021 -0.0002 1.1062 22. B(H 21,C 8) 1.1032 -0.000083 -0.0001 1.1032 23. B(H 22,C 8) 1.1014 -0.000153 -0.0001 1.1013 24. B(H 23,C 9) 1.1031 0.000037 -0.0000 1.1031 25. A(C 1,C 0,H 10) 117.33 -0.000216 0.23 117.56 26. A(C 9,C 0,H 10) 119.21 0.000216 -0.04 119.17 27. A(C 1,C 0,C 9) 123.45 0.000001 -0.19 123.26 28. A(C 2,C 1,H 12) 111.23 0.001172 -0.56 110.67 29. A(C 0,C 1,H 12) 109.35 -0.000474 0.31 109.65 30. A(H 11,C 1,H 12) 103.89 -0.000831 0.57 104.47 31. A(C 2,C 1,H 11) 109.59 -0.000516 0.42 110.01 32. A(C 0,C 1,H 11) 109.77 0.000860 -0.16 109.61 33. A(C 0,C 1,C 2) 112.65 -0.000242 -0.49 112.16 34. A(H 13,C 2,H 14) 105.65 -0.000382 0.38 106.04 35. A(C 3,C 2,H 14) 109.33 0.000261 0.00 109.33 36. A(C 1,C 2,H 14) 110.00 -0.000532 0.56 110.56 37. A(C 1,C 2,C 3) 112.65 0.000143 -0.78 111.87 38. A(C 1,C 2,H 13) 109.66 -0.000105 0.09 109.74 39. A(C 3,C 2,H 13) 109.32 0.000590 -0.20 109.12 40. A(C 6,C 3,H 15) 107.24 -0.000171 0.18 107.43 41. A(C 4,C 3,H 15) 108.24 -0.000130 0.25 108.49 42. A(C 4,C 3,C 6) 111.35 0.000002 -0.17 111.18 43. A(C 2,C 3,C 4) 111.03 -0.000545 0.19 111.22 44. A(C 2,C 3,C 6) 110.64 0.000517 -0.19 110.46 45. A(C 2,C 3,H 15) 108.18 0.000336 -0.27 107.91 46. A(C 5,C 4,H 16) 118.65 -0.000870 0.21 118.86 47. A(C 3,C 4,H 16) 115.34 0.000101 0.02 115.36 48. A(C 3,C 4,C 5) 126.00 0.000769 -0.24 125.77 49. A(C 4,C 5,H 18) 122.23 0.000938 -0.26 121.97 50. A(C 4,C 5,H 17) 122.11 0.001335 -0.27 121.84 51. A(H 17,C 5,H 18) 115.66 -0.002272 0.53 116.19 52. A(C 3,C 6,C 7) 111.18 -0.000058 -0.24 110.94 53. A(C 7,C 6,C 9) 110.45 0.000126 -0.23 110.22 54. A(C 3,C 6,C 9) 111.11 -0.000132 0.33 111.44 55. A(C 9,C 6,H 19) 108.60 0.000531 -0.42 108.18 56. A(C 7,C 6,H 19) 107.52 -0.000142 0.02 107.54 57. A(C 3,C 6,H 19) 107.84 -0.000320 0.55 108.39 58. A(C 8,C 7,H 20) 119.35 0.000050 0.04 119.39 59. A(C 6,C 7,H 20) 114.94 -0.000460 0.08 115.02 60. A(C 6,C 7,C 8) 125.70 0.000410 -0.11 125.59 61. A(H 21,C 8,H 22) 115.79 -0.002112 0.51 116.30 62. A(C 7,C 8,H 22) 121.83 0.000180 -0.08 121.75 63. A(C 7,C 8,H 21) 122.38 0.001932 -0.43 121.95 64. A(C 0,C 9,C 6) 124.07 -0.000211 0.13 124.20 65. A(C 6,C 9,H 23) 116.10 -0.000126 -0.10 116.00 66. A(C 0,C 9,H 23) 119.82 0.000339 -0.03 119.79 67. D(H 11,C 1,C 0,C 9) -132.09 0.000140 -3.73 -135.82 68. D(H 12,C 1,C 0,C 9) 114.55 0.000924 -4.50 110.05 69. D(H 11,C 1,C 0,H 10) 47.21 0.000327 -3.90 43.31 70. D(C 2,C 1,C 0,H 10) 169.62 0.000118 -3.82 165.81 71. D(C 2,C 1,C 0,C 9) -9.67 -0.000070 -3.65 -13.32 72. D(C 3,C 2,C 1,H 11) 162.84 0.000407 4.21 167.05 73. D(H 13,C 2,C 1,H 12) 155.17 -0.001018 5.54 160.71 74. D(H 13,C 2,C 1,H 11) 40.86 -0.000370 4.92 45.79 75. D(H 13,C 2,C 1,C 0) -81.65 -0.000935 5.16 -76.50 76. D(C 3,C 2,C 1,C 0) 40.32 -0.000158 4.45 44.77 77. D(C 3,C 2,C 1,H 12) -82.85 -0.000240 4.83 -78.02 78. D(C 6,C 3,C 2,C 1) -59.07 -0.000141 -1.75 -60.82 79. D(C 4,C 3,C 2,H 14) 54.14 0.000271 -1.69 52.45 80. D(C 4,C 3,C 2,H 13) -61.07 0.000258 -2.04 -63.11 81. D(C 6,C 3,C 2,H 14) 178.31 0.000256 -1.93 176.38 82. D(C 6,C 3,C 2,H 13) 63.10 0.000243 -2.28 60.82 83. D(C 4,C 3,C 2,C 1) 176.76 -0.000126 -1.51 175.25 84. D(H 16,C 4,C 3,C 6) -59.15 -0.000051 -0.13 -59.28 85. D(H 16,C 4,C 3,C 2) 64.61 0.000223 -0.37 64.24 86. D(C 5,C 4,C 3,H 15) 4.12 0.000241 -0.33 3.78 87. D(C 5,C 4,C 3,C 6) 121.76 -0.000045 -0.05 121.70 88. D(C 5,C 4,C 3,C 2) -114.48 0.000229 -0.29 -114.77 89. D(H 18,C 5,C 4,H 16) 0.02 0.000007 -0.03 -0.01 90. D(H 18,C 5,C 4,C 3) 179.08 0.000009 -0.10 178.98 91. D(H 17,C 5,C 4,H 16) 179.66 0.000001 -0.06 179.60 92. D(H 17,C 5,C 4,C 3) -1.27 0.000003 -0.14 -1.41 93. D(C 9,C 6,C 3,C 2) 45.04 0.000165 -1.93 43.11 94. D(C 7,C 6,C 3,H 15) 50.72 -0.000396 -1.87 48.85 95. D(C 7,C 6,C 3,C 4) -67.52 -0.000136 -2.19 -69.72 96. D(C 9,C 6,C 3,C 4) 169.02 -0.000162 -1.94 167.08 97. D(C 7,C 6,C 3,C 2) 168.49 0.000191 -2.17 166.32 98. D(C 9,C 6,C 3,H 15) -72.73 -0.000422 -1.62 -74.36 99. D(H 20,C 7,C 6,C 9) 62.80 -0.000114 -0.06 62.74 100. D(H 20,C 7,C 6,C 3) -61.04 0.000006 -0.15 -61.18 101. D(C 8,C 7,C 6,H 19) 1.89 0.000490 -0.84 1.06 102. D(C 8,C 7,C 6,C 9) -116.45 -0.000137 -0.20 -116.65 103. D(C 8,C 7,C 6,C 3) 119.72 -0.000016 -0.30 119.42 104. D(H 22,C 8,C 7,H 20) 0.33 -0.000039 0.01 0.34 105. D(H 22,C 8,C 7,C 6) 179.55 -0.000018 0.16 179.71 106. D(H 21,C 8,C 7,H 20) 179.95 -0.000046 -0.02 179.93 107. D(H 21,C 8,C 7,C 6) -0.83 -0.000026 0.13 -0.70 108. D(H 23,C 9,C 6,C 7) 39.43 0.000063 3.33 42.76 109. D(H 23,C 9,C 6,C 3) 163.30 -0.000015 3.08 166.38 110. D(C 0,C 9,C 6,H 19) 102.75 -0.000268 3.63 106.38 111. D(C 0,C 9,C 6,C 7) -139.57 -0.000050 3.26 -136.31 112. D(C 0,C 9,C 6,C 3) -15.70 -0.000128 3.01 -12.69 113. D(H 23,C 9,C 0,H 10) -0.85 0.000029 -0.17 -1.02 114. D(H 23,C 9,C 0,C 1) 178.43 0.000217 -0.34 178.09 115. D(C 6,C 9,C 0,H 10) 178.11 0.000141 -0.09 178.01 116. D(C 6,C 9,C 0,C 1) -2.61 0.000329 -0.27 -2.87 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.359 %) Internal coordinates : 0.000 s ( 0.379 %) B/P matrices and projection : 0.001 s (16.946 %) Hessian update/contruction : 0.000 s ( 4.611 %) Making the step : 0.001 s (13.533 %) Converting the step to Cartesian: 0.000 s ( 1.497 %) Storing new data : 0.000 s ( 0.359 %) Checking convergence : 0.000 s ( 0.439 %) Final printing : 0.003 s (61.836 %) Total time : 0.005 s Time for energy+gradient : 5.419 s Time for complete geometry iter : 6.029 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.007211 2.309784 0.274453 C -0.457570 2.460134 0.571294 C -1.285712 1.325520 -0.032641 C -0.634223 -0.047459 0.206969 C -1.513857 -1.162338 -0.290369 C -2.096608 -2.101113 0.471409 C 0.771486 -0.103121 -0.454210 C 1.554295 -1.293385 0.041707 C 2.018752 -2.295239 -0.720665 C 1.549422 1.174828 -0.208999 H 1.656930 3.183361 0.452353 H -0.818203 3.440951 0.188426 H -0.613231 2.517532 1.674794 H -1.403599 1.487273 -1.127421 H -2.311960 1.324178 0.389318 H -0.491934 -0.172640 1.304608 H -1.690790 -1.175178 -1.382832 H -1.948756 -2.138286 1.563981 H -2.744037 -2.881459 0.041631 H 0.637860 -0.223743 -1.556348 H 1.751777 -1.302965 1.130079 H 1.845585 -2.328729 -1.809625 H 2.589051 -3.133823 -0.291278 H 2.628110 1.135918 -0.436636 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.903354 4.364860 0.518641 1 C 6.0000 0 12.011 -0.864681 4.648980 1.079589 2 C 6.0000 0 12.011 -2.429643 2.504871 -0.061682 3 C 6.0000 0 12.011 -1.198508 -0.089684 0.391114 4 C 6.0000 0 12.011 -2.860774 -2.196501 -0.548717 5 C 6.0000 0 12.011 -3.962015 -3.970529 0.890835 6 C 6.0000 0 12.011 1.457896 -0.194870 -0.858332 7 C 6.0000 0 12.011 2.937192 -2.444143 0.078814 8 C 6.0000 0 12.011 3.814888 -4.337373 -1.361860 9 C 6.0000 0 12.011 2.927984 2.220104 -0.394950 10 H 1.0000 0 1.008 3.131143 6.015680 0.854823 11 H 1.0000 0 1.008 -1.546179 6.502455 0.356074 12 H 1.0000 0 1.008 -1.158840 4.757447 3.164902 13 H 1.0000 0 1.008 -2.652418 2.810538 -2.130517 14 H 1.0000 0 1.008 -4.368971 2.502334 0.735705 15 H 1.0000 0 1.008 -0.929621 -0.326242 2.465353 16 H 1.0000 0 1.008 -3.195131 -2.220765 -2.613174 17 H 1.0000 0 1.008 -3.682615 -4.040775 2.955495 18 H 1.0000 0 1.008 -5.185479 -5.445169 0.078671 19 H 1.0000 0 1.008 1.205380 -0.422813 -2.941072 20 H 1.0000 0 1.008 3.310379 -2.462248 2.135540 21 H 1.0000 0 1.008 3.487650 -4.400661 -3.419695 22 H 1.0000 0 1.008 4.892598 -5.922068 -0.550436 23 H 1.0000 0 1.008 4.966409 2.146573 -0.825122 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502099518053 0.00000000 0.00000000 C 2 1 0 1.529020811868 112.07564172 0.00000000 C 3 2 1 1.538480332913 111.79931473 44.75013993 C 4 3 2 1.504678204346 111.23550621 175.26540715 C 5 4 3 1.342089284925 125.76844641 245.21418550 C 4 3 2 1.554435836019 110.40517046 299.21091409 C 7 4 3 1.508460504579 110.95976185 166.32227637 C 8 7 4 1.341880337290 125.58823227 119.43707286 C 1 2 3 1.347532143897 123.20105415 346.68412921 H 1 2 3 1.103140016788 117.59418562 165.81535784 H 2 1 3 1.112944266073 109.64627408 237.49920008 H 2 1 3 1.115902361697 109.66973898 123.34917130 H 3 2 1 1.112926583387 109.75888525 283.50089537 H 3 2 1 1.109610991766 110.58652217 166.85239460 H 4 3 2 1.113880497338 107.93033297 56.36281016 H 5 4 3 1.106773009064 115.36011154 64.22852049 H 6 5 4 1.103156551994 121.83899142 358.58568678 H 6 5 4 1.101278348577 121.96508023 178.97460911 H 7 4 3 1.116743199125 108.38776027 284.18610667 H 8 7 4 1.106185032815 115.02043134 298.82920836 H 9 8 7 1.103150340438 121.94885119 359.29905114 H 9 8 7 1.101289665792 121.75125133 179.70784240 H 10 1 2 1.103132386911 119.81487926 178.10575130 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.838556715015 0.00000000 0.00000000 C 2 1 0 2.889430587496 112.07564172 0.00000000 C 3 2 1 2.907306491630 111.79931473 44.75013993 C 4 3 2 2.843429725893 111.23550621 175.26540715 C 5 4 3 2.536181195779 125.76844641 245.21418550 C 4 3 2 2.937458022828 110.40517046 299.21091409 C 7 4 3 2.850577237491 110.95976185 166.32227637 C 8 7 4 2.535786341972 125.58823227 119.43707286 C 1 2 3 2.546466708622 123.20105415 346.68412921 H 1 2 3 2.084632519099 117.59418562 165.81535784 H 2 1 3 2.103159865195 109.64627408 237.49920008 H 2 1 3 2.108749855803 109.66973898 123.34917130 H 3 2 1 2.103126449762 109.75888525 283.50089537 H 3 2 1 2.096860889627 110.58652217 166.85239460 H 4 3 2 2.104929085886 107.93033297 56.36281016 H 5 4 3 2.091497879547 115.36011154 64.22852049 H 6 5 4 2.084663766109 121.83899142 358.58568678 H 6 5 4 2.081114476027 121.96508023 178.97460911 H 7 4 3 2.110338808265 108.38776027 284.18610667 H 8 7 4 2.090386765464 115.02043134 298.82920836 H 9 8 7 2.084652027969 121.94885119 359.29905114 H 9 8 7 2.081135862464 121.75125133 179.70784240 H 10 1 2 2.084618100720 119.81487926 178.10575130 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4839 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12123 la=0 lb=0: 1598 shell pairs la=1 lb=0: 1812 shell pairs la=1 lb=1: 541 shell pairs la=2 lb=0: 528 shell pairs la=2 lb=1: 310 shell pairs la=2 lb=2: 50 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.80 MB left = 4086.20 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.787208351005 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.163e-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 ... 104592 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6127026282875363 0.00e+00 6.48e-04 6.36e-03 2.23e-02 0.700 0.2 2 -388.6136637122427260 -9.61e-04 6.04e-04 5.81e-03 1.73e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6144101338128962 -7.46e-04 4.75e-04 4.41e-03 1.25e-02 0.700 0.2 4 -388.6149418727039233 -5.32e-04 1.18e-03 1.06e-02 8.92e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6161885666437570 -1.25e-03 5.24e-05 4.12e-04 2.37e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6161896336751056 -1.07e-06 4.77e-05 3.97e-04 9.57e-05 0.1 7 -388.6161899112185552 -2.78e-07 2.19e-05 1.89e-04 4.54e-05 0.1 8 -388.6161898274054352 8.38e-08 1.66e-05 1.38e-04 1.02e-04 0.1 9 -388.6161899384611047 -1.11e-07 6.64e-06 5.28e-05 9.23e-06 0.1 10 -388.6161899299040101 8.56e-09 4.18e-06 3.40e-05 2.04e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61618994188058 Eh -10574.78414 eV Components: Nuclear Repulsion : 506.78720835100472 Eh 13790.38103 eV Electronic Energy : -895.40339829288530 Eh -24365.16517 eV One Electron Energy: -1527.79135968417745 Eh -41573.31644 eV Two Electron Energy: 632.38796139129215 Eh 17208.15127 eV Virial components: Potential Energy : -772.50334444065822 Eh -21020.88468 eV Kinetic Energy : 383.88715449877765 Eh 10446.10054 eV Virial Ratio : 2.01231881657847 DFT components: N(Alpha) : 37.000066931987 electrons N(Beta) : 37.000066931987 electrons N(Total) : 74.000133863973 electrons E(X) : -56.315816059573 Eh E(C) : -2.427478222900 Eh E(XC) : -58.743294282473 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.5571e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3975e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.1767e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3707e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.0443e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6991e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024750320 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.640940261964 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000231762 0.000499644 0.000069544 2 C : -0.000140218 0.000466846 0.000149781 3 C : -0.000358159 0.000323498 -0.000035280 4 C : -0.000218376 -0.000011520 0.000059522 5 C : -0.000518988 -0.000296920 -0.000080286 6 C : -0.000483651 -0.000425914 0.000144182 7 C : 0.000231102 -0.000038294 -0.000144637 8 C : 0.000489057 -0.000343417 0.000029362 9 C : 0.000439097 -0.000458131 -0.000151338 10 C : 0.000430182 0.000299816 -0.000060194 11 H : 0.000074768 0.000105810 0.000019908 12 H : -0.000037854 0.000113380 0.000015222 13 H : -0.000034125 0.000116873 0.000074424 14 H : -0.000103423 0.000091153 -0.000052110 15 H : -0.000123021 0.000090414 0.000018212 16 H : -0.000066030 -0.000030617 0.000063376 17 H : -0.000134058 -0.000085410 -0.000067963 18 H : -0.000095800 -0.000102267 0.000059637 19 H : -0.000066074 -0.000072916 0.000009588 20 H : 0.000071982 -0.000030208 -0.000091765 21 H : 0.000129758 -0.000106084 0.000064026 22 H : 0.000086757 -0.000106865 -0.000061185 23 H : 0.000059538 -0.000079681 -0.000008834 24 H : 0.000135775 0.000080809 -0.000023191 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 ... 0.0017510658 RMS gradient ... 0.0002063651 MAX gradient ... 0.0005189884 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000928876 -0.000063702 -0.000003103 2 C : 0.000623435 -0.002699370 -0.000204901 3 C : 0.002644481 -0.000598402 -0.000138580 4 C : 0.000708469 0.002163564 0.001114881 5 C : -0.000141938 -0.000473462 -0.000290494 6 C : 0.000885639 0.001977407 -0.001279540 7 C : -0.000672252 -0.000057195 -0.000017750 8 C : -0.000164553 -0.000361371 -0.000174512 9 C : -0.000956514 0.002176319 0.000833781 10 C : -0.000250738 -0.000248913 0.000086384 11 H : -0.000273490 -0.000252196 0.000027491 12 H : -0.000321247 0.000212351 -0.000108904 13 H : -0.000175691 0.000706422 0.000087749 14 H : -0.000915087 0.000356334 0.000068883 15 H : -0.000136160 -0.000023230 -0.000082148 16 H : 0.000131390 -0.000193732 -0.000210597 17 H : -0.000062376 -0.000320655 0.000275022 18 H : -0.000639993 -0.000910384 -0.000079660 19 H : -0.000079440 -0.000249646 0.000844409 20 H : 0.000222248 0.000012585 -0.000007932 21 H : -0.000076238 0.000095860 -0.000039559 22 H : 0.000582376 -0.001017875 0.000014091 23 H : 0.000000399 -0.000182504 -0.000627762 24 H : -0.000003843 -0.000048206 -0.000087249 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000537735 -0.0000650858 0.0002670210 Norm of the Cartesian gradient ... 0.0064947743 RMS gradient ... 0.0007654165 MAX gradient ... 0.0026993703 ------- TIMINGS ------- Total SCF gradient time .... 0.959 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.046 sec ( 4.7%) RI-J Coulomb gradient .... 0.218 sec ( 22.8%) XC gradient .... 0.661 sec ( 68.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.640940262 Eh Current gradient norm .... 0.006494774 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 .... 0.997231078 Lowest eigenvalues of augmented Hessian: -0.000137492 0.003166642 0.014120946 0.016863875 0.019276897 Length of the computed step .... 0.074571642 The final length of the internal step .... 0.074571642 Converting the step to Cartesian space: Initial RMS(Int)= 0.0069238031 Transforming coordinates: Iter 0: RMS(Cart)= 0.0125596747 RMS(Int)= 0.0069140934 done Storing new coordinates .... done The predicted energy change is .... -0.000069128 Previously predicted energy change .... -0.000295089 Actually observed energy change .... -0.000334018 Ratio of predicted to observed change .... 1.131925747 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003340183 0.0000050000 NO RMS gradient 0.0004468275 0.0001000000 NO MAX gradient 0.0018579144 0.0003000000 NO RMS step 0.0069238031 0.0020000000 NO MAX step 0.0278053245 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0034 Max(Angles) 0.52 Max(Dihed) 1.59 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5021 -0.001142 0.0020 1.5041 2. B(C 2,C 1) 1.5290 -0.001771 0.0017 1.5308 3. B(C 3,C 2) 1.5385 -0.001858 0.0034 1.5418 4. B(C 4,C 3) 1.5047 0.000177 -0.0004 1.5043 5. B(C 5,C 4) 1.3421 -0.000936 0.0009 1.3430 6. B(C 6,C 3) 1.5544 -0.001214 0.0025 1.5570 7. B(C 7,C 6) 1.5085 -0.000876 0.0007 1.5092 8. B(C 8,C 7) 1.3419 -0.000981 0.0009 1.3428 9. B(C 9,C 6) 1.5161 -0.000858 0.0014 1.5174 10. B(C 9,C 0) 1.3475 -0.000429 0.0002 1.3478 11. B(H 10,C 0) 1.1031 -0.000356 0.0003 1.1035 12. B(H 11,C 1) 1.1129 0.000329 -0.0006 1.1123 13. B(H 12,C 1) 1.1159 0.000147 -0.0004 1.1155 14. B(H 13,C 2) 1.1129 0.000081 -0.0001 1.1128 15. B(H 14,C 2) 1.1096 0.000094 -0.0002 1.1094 16. B(H 15,C 3) 1.1139 -0.000169 -0.0001 1.1138 17. B(H 16,C 4) 1.1068 -0.000258 0.0002 1.1069 18. B(H 17,C 5) 1.1032 -0.000133 -0.0000 1.1031 19. B(H 18,C 5) 1.1013 -0.000107 0.0000 1.1013 20. B(H 19,C 6) 1.1167 -0.000020 -0.0002 1.1165 21. B(H 20,C 7) 1.1062 -0.000054 0.0000 1.1062 22. B(H 21,C 8) 1.1032 -0.000074 0.0000 1.1032 23. B(H 22,C 8) 1.1013 -0.000105 -0.0001 1.1012 24. B(H 23,C 9) 1.1031 0.000017 -0.0000 1.1031 25. A(C 1,C 0,H 10) 117.59 -0.000105 0.08 117.67 26. A(C 9,C 0,H 10) 119.20 0.000081 -0.00 119.20 27. A(C 1,C 0,C 9) 123.20 0.000026 -0.08 123.13 28. A(C 2,C 1,H 12) 110.68 0.000428 -0.34 110.34 29. A(C 0,C 1,H 12) 109.67 -0.000074 0.00 109.67 30. A(H 11,C 1,H 12) 104.46 -0.000326 0.35 104.81 31. A(C 2,C 1,H 11) 110.03 -0.000345 0.25 110.29 32. A(C 0,C 1,H 11) 109.65 0.000110 -0.06 109.59 33. A(C 0,C 1,C 2) 112.08 0.000172 -0.17 111.91 34. A(H 13,C 2,H 14) 106.04 -0.000295 0.29 106.33 35. A(C 3,C 2,H 14) 109.35 -0.000094 0.08 109.43 36. A(C 1,C 2,H 14) 110.59 -0.000004 0.24 110.83 37. A(C 1,C 2,C 3) 111.80 -0.000190 -0.23 111.57 38. A(C 1,C 2,H 13) 109.76 0.000169 -0.04 109.72 39. A(C 3,C 2,H 13) 109.13 0.000416 -0.33 108.80 40. A(C 6,C 3,H 15) 107.43 -0.000023 0.04 107.47 41. A(C 4,C 3,H 15) 108.49 0.000158 0.08 108.57 42. A(C 4,C 3,C 6) 111.20 -0.000142 0.05 111.25 43. A(C 2,C 3,C 4) 111.24 -0.000446 0.19 111.43 44. A(C 2,C 3,C 6) 110.41 0.000307 -0.24 110.17 45. A(C 2,C 3,H 15) 107.93 0.000169 -0.13 107.81 46. A(C 5,C 4,H 16) 118.86 -0.000399 0.16 119.02 47. A(C 3,C 4,H 16) 115.36 0.000281 -0.03 115.33 48. A(C 3,C 4,C 5) 125.77 0.000117 -0.13 125.64 49. A(C 4,C 5,H 18) 121.97 0.000450 -0.21 121.75 50. A(C 4,C 5,H 17) 121.84 0.000928 -0.31 121.53 51. A(H 17,C 5,H 18) 116.19 -0.001378 0.52 116.72 52. A(C 3,C 6,C 7) 110.96 -0.000249 0.09 111.05 53. A(C 7,C 6,C 9) 110.22 0.000093 0.04 110.26 54. A(C 3,C 6,C 9) 111.41 -0.000097 0.00 111.41 55. A(C 9,C 6,H 19) 108.18 -0.000070 -0.11 108.08 56. A(C 7,C 6,H 19) 107.54 0.000054 -0.03 107.50 57. A(C 3,C 6,H 19) 108.39 0.000283 0.01 108.39 58. A(C 8,C 7,H 20) 119.39 0.000048 -0.00 119.39 59. A(C 6,C 7,H 20) 115.02 -0.000194 0.10 115.12 60. A(C 6,C 7,C 8) 125.59 0.000146 -0.10 125.49 61. A(H 21,C 8,H 22) 116.30 -0.001262 0.49 116.78 62. A(C 7,C 8,H 22) 121.75 0.000083 -0.07 121.68 63. A(C 7,C 8,H 21) 121.95 0.001179 -0.42 121.53 64. A(C 0,C 9,C 6) 124.16 -0.000471 -0.01 124.15 65. A(C 6,C 9,H 23) 116.02 0.000160 0.04 116.06 66. A(C 0,C 9,H 23) 119.81 0.000311 -0.03 119.79 67. D(H 11,C 1,C 0,C 9) -135.82 -0.000020 -0.53 -136.35 68. D(H 12,C 1,C 0,C 9) 110.03 0.000351 -0.93 109.10 69. D(H 11,C 1,C 0,H 10) 43.31 0.000169 -0.67 42.64 70. D(C 2,C 1,C 0,H 10) 165.82 -0.000076 -0.51 165.31 71. D(C 2,C 1,C 0,C 9) -13.32 -0.000265 -0.37 -13.69 72. D(C 3,C 2,C 1,H 11) 167.03 0.000254 0.62 167.65 73. D(H 13,C 2,C 1,H 12) 160.72 -0.000613 1.59 162.32 74. D(H 13,C 2,C 1,H 11) 45.78 -0.000262 1.22 47.00 75. D(H 13,C 2,C 1,C 0) -76.50 -0.000276 1.23 -75.27 76. D(C 3,C 2,C 1,C 0) 44.75 0.000240 0.64 45.39 77. D(C 3,C 2,C 1,H 12) -78.03 -0.000097 1.00 -77.03 78. D(C 6,C 3,C 2,C 1) -60.79 -0.000342 -0.42 -61.21 79. D(C 4,C 3,C 2,H 14) 52.46 0.000136 -0.65 51.81 80. D(C 4,C 3,C 2,H 13) -63.12 0.000310 -0.86 -63.98 81. D(C 6,C 3,C 2,H 14) 176.40 -0.000143 -0.64 175.77 82. D(C 6,C 3,C 2,H 13) 60.82 0.000031 -0.84 59.98 83. D(C 4,C 3,C 2,C 1) 175.27 -0.000064 -0.44 174.83 84. D(H 16,C 4,C 3,C 6) -59.27 0.000115 -0.63 -59.89 85. D(H 16,C 4,C 3,C 2) 64.23 0.000087 -0.77 63.46 86. D(C 5,C 4,C 3,H 15) 3.78 0.000197 -0.92 2.86 87. D(C 5,C 4,C 3,C 6) 121.72 0.000183 -0.80 120.92 88. D(C 5,C 4,C 3,C 2) -114.79 0.000155 -0.94 -115.72 89. D(H 18,C 5,C 4,H 16) -0.01 0.000009 -0.05 -0.06 90. D(H 18,C 5,C 4,C 3) 178.97 -0.000055 0.12 179.10 91. D(H 17,C 5,C 4,H 16) 179.60 -0.000002 -0.04 179.56 92. D(H 17,C 5,C 4,C 3) -1.41 -0.000066 0.13 -1.28 93. D(C 9,C 6,C 3,C 2) 43.11 0.000274 0.02 43.13 94. D(C 7,C 6,C 3,H 15) 48.86 -0.000211 0.38 49.24 95. D(C 7,C 6,C 3,C 4) -69.71 -0.000308 0.23 -69.48 96. D(C 9,C 6,C 3,C 4) 167.07 -0.000180 0.13 167.20 97. D(C 7,C 6,C 3,C 2) 166.32 0.000146 0.12 166.45 98. D(C 9,C 6,C 3,H 15) -74.35 -0.000082 0.28 -74.08 99. D(H 20,C 7,C 6,C 9) 62.73 -0.000080 -0.12 62.60 100. D(H 20,C 7,C 6,C 3) -61.17 0.000153 -0.22 -61.39 101. D(C 8,C 7,C 6,H 19) 1.06 -0.000017 -0.39 0.66 102. D(C 8,C 7,C 6,C 9) -116.67 -0.000015 -0.27 -116.93 103. D(C 8,C 7,C 6,C 3) 119.44 0.000218 -0.36 119.07 104. D(H 22,C 8,C 7,H 20) 0.34 0.000035 -0.06 0.28 105. D(H 22,C 8,C 7,C 6) 179.71 -0.000034 0.09 179.80 106. D(H 21,C 8,C 7,H 20) 179.93 0.000013 -0.02 179.91 107. D(H 21,C 8,C 7,C 6) -0.70 -0.000056 0.13 -0.58 108. D(H 23,C 9,C 6,C 7) 42.77 0.000292 0.05 42.82 109. D(H 23,C 9,C 6,C 3) 166.40 -0.000030 0.19 166.59 110. D(C 0,C 9,C 6,H 19) 106.38 0.000176 0.13 106.51 111. D(C 0,C 9,C 6,C 7) -136.30 0.000252 0.05 -136.25 112. D(C 0,C 9,C 6,C 3) -12.66 -0.000070 0.19 -12.48 113. D(H 23,C 9,C 0,H 10) -1.01 -0.000028 0.06 -0.95 114. D(H 23,C 9,C 0,C 1) 178.11 0.000162 -0.08 178.02 115. D(C 6,C 9,C 0,H 10) 178.02 0.000012 0.06 178.08 116. D(C 6,C 9,C 0,C 1) -2.86 0.000202 -0.08 -2.95 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.835 %) Internal coordinates : 0.000 s ( 1.077 %) B/P matrices and projection : 0.002 s (43.316 %) Hessian update/contruction : 0.000 s ( 3.918 %) Making the step : 0.001 s (12.347 %) Converting the step to Cartesian: 0.000 s ( 1.541 %) Storing new data : 0.000 s ( 0.464 %) Checking convergence : 0.000 s ( 0.538 %) Final printing : 0.002 s (35.945 %) Total time : 0.005 s Time for energy+gradient : 5.527 s Time for complete geometry iter : 6.174 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.007756 2.311203 0.276664 C -0.458973 2.462036 0.573728 C -1.287035 1.330744 -0.040966 C -0.639155 -0.046424 0.206092 C -1.517082 -1.163171 -0.288961 C -2.087701 -2.107949 0.476119 C 0.770296 -0.103014 -0.452949 C 1.553109 -1.294118 0.043204 C 2.012404 -2.298341 -0.720799 C 1.549085 1.175979 -0.207750 H 1.658420 3.184798 0.453103 H -0.815390 3.447257 0.200134 H -0.616095 2.501634 1.677418 H -1.383646 1.489683 -1.138092 H -2.318936 1.331394 0.366435 H -0.499706 -0.165155 1.304754 H -1.700557 -1.172998 -1.380546 H -1.927184 -2.141429 1.566993 H -2.733010 -2.890072 0.046371 H 0.639035 -0.222788 -1.555257 H 1.753303 -1.304390 1.131091 H 1.832023 -2.324553 -1.808805 H 2.581479 -3.137853 -0.291752 H 2.627561 1.137529 -0.436228 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.904382 4.367541 0.522819 1 C 6.0000 0 12.011 -0.867334 4.652573 1.084189 2 C 6.0000 0 12.011 -2.432143 2.514741 -0.077415 3 C 6.0000 0 12.011 -1.207827 -0.087729 0.389457 4 C 6.0000 0 12.011 -2.866870 -2.198075 -0.546057 5 C 6.0000 0 12.011 -3.945183 -3.983447 0.899734 6 C 6.0000 0 12.011 1.455649 -0.194668 -0.855949 7 C 6.0000 0 12.011 2.934950 -2.445528 0.081644 8 C 6.0000 0 12.011 3.802892 -4.343236 -1.362112 9 C 6.0000 0 12.011 2.927346 2.222279 -0.392590 10 H 1.0000 0 1.008 3.133959 6.018396 0.856240 11 H 1.0000 0 1.008 -1.540864 6.514372 0.378199 12 H 1.0000 0 1.008 -1.164250 4.727403 3.169860 13 H 1.0000 0 1.008 -2.614712 2.815094 -2.150683 14 H 1.0000 0 1.008 -4.382154 2.515970 0.692462 15 H 1.0000 0 1.008 -0.944308 -0.312098 2.465627 16 H 1.0000 0 1.008 -3.213588 -2.216645 -2.608855 17 H 1.0000 0 1.008 -3.641851 -4.046714 2.961188 18 H 1.0000 0 1.008 -5.164640 -5.461444 0.087628 19 H 1.0000 0 1.008 1.207601 -0.421009 -2.939011 20 H 1.0000 0 1.008 3.313263 -2.464940 2.137452 21 H 1.0000 0 1.008 3.462021 -4.392769 -3.418147 22 H 1.0000 0 1.008 4.878288 -5.929682 -0.551332 23 H 1.0000 0 1.008 4.965371 2.149617 -0.824351 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504091644049 0.00000000 0.00000000 C 2 1 0 1.530802536607 111.96733643 0.00000000 C 3 2 1 1.541875065016 111.61939217 45.38750872 C 4 3 2 1.504312703500 111.41409708 174.81969431 C 5 4 3 1.342966344367 125.64381757 244.27914775 C 4 3 2 1.556948436080 110.18316048 298.77096833 C 7 4 3 1.509202100995 111.04389952 166.46167880 C 8 7 4 1.342801871555 125.49255318 119.06660729 C 1 2 3 1.347748963405 123.17054628 346.30775927 H 1 2 3 1.103477408945 117.64755409 165.30768819 H 2 1 3 1.112324695022 109.56966058 237.33125638 H 2 1 3 1.115520302939 109.65286254 122.80238975 H 3 2 1 1.112780931209 109.71307053 284.72560366 H 3 2 1 1.109412800730 110.80864724 167.61291710 H 4 3 2 1.113822383696 107.81042214 55.78226249 H 5 4 3 1.106941029507 115.33100169 63.46339903 H 6 5 4 1.103129264959 121.52630227 358.71981744 H 6 5 4 1.101282197788 121.75474241 179.09462795 H 7 4 3 1.116539413528 108.38317129 284.33870580 H 8 7 4 1.106201274258 115.11952117 298.60271986 H 9 8 7 1.103169676815 121.53254520 359.42449671 H 9 8 7 1.101229271540 121.68204227 179.79831875 H 10 1 2 1.103082827550 119.76882664 178.03396982 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842321287571 0.00000000 0.00000000 C 2 1 0 2.892797559299 111.96733643 0.00000000 C 3 2 1 2.913721605602 111.61939217 45.38750872 C 4 3 2 2.842739029394 111.41409708 174.81969431 C 5 4 3 2.537838597927 125.64381757 244.27914775 C 4 3 2 2.942206148827 110.18316048 298.77096833 C 7 4 3 2.851978651620 111.04389952 166.46167880 C 8 7 4 2.537527789357 125.49255318 119.06660729 C 1 2 3 2.546876438111 123.17054628 346.30775927 H 1 2 3 2.085270097876 117.64755409 165.30768819 H 2 1 3 2.101989045588 109.56966058 237.33125638 H 2 1 3 2.108027869384 109.65286254 122.80238975 H 3 2 1 2.102851207035 109.71307053 284.72560366 H 3 2 1 2.096486362847 110.80864724 167.61291710 H 4 3 2 2.104819267018 107.81042214 55.78226249 H 5 4 3 2.091815392170 115.33100169 63.46339903 H 6 5 4 2.084612201086 121.52630227 358.71981744 H 6 5 4 2.081121749983 121.75474241 179.09462795 H 7 4 3 2.109953709297 108.38317129 284.33870580 H 8 7 4 2.090417457343 115.11952117 298.60271986 H 9 8 7 2.084688568427 121.53254520 359.42449671 H 9 8 7 2.081021733869 121.68204227 179.79831875 H 10 1 2 2.084524447101 119.76882664 178.03396982 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4840 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12122 la=0 lb=0: 1599 shell pairs la=1 lb=0: 1812 shell pairs la=1 lb=1: 541 shell pairs la=2 lb=0: 528 shell pairs la=2 lb=1: 310 shell pairs la=2 lb=2: 50 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.80 MB left = 4086.20 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.564803000037 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.257e-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 ... 104589 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6161140977280297 0.00e+00 1.55e-04 1.49e-03 4.68e-03 0.700 0.2 2 -388.6161611029701248 -4.70e-05 1.43e-04 1.35e-03 3.62e-03 0.700 0.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -388.6161974650491970 -3.64e-05 3.75e-04 3.40e-03 2.62e-03 0.2 *** Restarting incremental Fock matrix formation *** 4 -388.6162832623550116 -8.58e-05 8.20e-05 5.62e-04 9.83e-05 0.2 5 -388.6162820203298338 1.24e-06 5.32e-05 3.82e-04 3.40e-04 0.1 6 -388.6162837771252612 -1.76e-06 3.08e-05 2.32e-04 7.04e-05 0.1 7 -388.6162835535103000 2.24e-07 2.09e-05 1.61e-04 7.62e-05 0.1 8 -388.6162838633613887 -3.10e-07 8.06e-06 9.49e-05 1.74e-05 0.1 9 -388.6162838466313474 1.67e-08 5.61e-06 6.90e-05 4.05e-05 0.1 10 -388.6162838659728891 -1.93e-08 1.42e-06 1.13e-05 1.37e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61628387141462 Eh -10574.78670 eV Components: Nuclear Repulsion : 506.56480300003665 Eh 13784.32907 eV Electronic Energy : -895.18108687145127 Eh -24359.11577 eV One Electron Energy: -1527.35347404407617 Eh -41561.40097 eV Two Electron Energy: 632.17238717262489 Eh 17202.28520 eV Virial components: Potential Energy : -772.48320090022321 Eh -21020.33655 eV Kinetic Energy : 383.86691702880853 Eh 10445.54985 eV Virial Ratio : 2.01237243073555 DFT components: N(Alpha) : 37.000065417202 electrons N(Beta) : 37.000065417202 electrons N(Total) : 74.000130834403 electrons E(X) : -56.310993510863 Eh E(C) : -2.427057893501 Eh E(XC) : -58.738051404363 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.9342e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1322e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4249e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6246e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3747e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.3626e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 2.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024745320 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.641029191382 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000231839 0.000499104 0.000070183 2 C : -0.000140161 0.000465674 0.000150571 3 C : -0.000357768 0.000323689 -0.000038036 4 C : -0.000220325 -0.000010499 0.000059192 5 C : -0.000520139 -0.000297004 -0.000079409 6 C : -0.000483778 -0.000426186 0.000146286 7 C : 0.000231393 -0.000037812 -0.000144912 8 C : 0.000490384 -0.000343371 0.000028981 9 C : 0.000439596 -0.000458030 -0.000152269 10 C : 0.000430402 0.000299968 -0.000060022 11 H : 0.000074881 0.000105654 0.000019997 12 H : -0.000037686 0.000113193 0.000015666 13 H : -0.000034388 0.000117003 0.000074594 14 H : -0.000102538 0.000091195 -0.000052109 15 H : -0.000123429 0.000090437 0.000016769 16 H : -0.000066753 -0.000030059 0.000063258 17 H : -0.000134150 -0.000085231 -0.000067656 18 H : -0.000096275 -0.000102478 0.000060193 19 H : -0.000066039 -0.000073019 0.000009777 20 H : 0.000072247 -0.000030174 -0.000091700 21 H : 0.000130001 -0.000105928 0.000064113 22 H : 0.000087188 -0.000107180 -0.000061488 23 H : 0.000059573 -0.000079691 -0.000008891 24 H : 0.000135925 0.000080744 -0.000023090 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 ... 0.0017523010 RMS gradient ... 0.0002065107 MAX gradient ... 0.0005201391 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000247080 0.000101315 0.000006725 2 C : 0.000088490 -0.001063493 0.000120347 3 C : 0.000854180 0.000365839 0.000102071 4 C : 0.000099404 0.000510812 0.001429321 5 C : -0.000009867 -0.000295921 -0.000705737 6 C : 0.000264031 0.000828072 -0.000185504 7 C : -0.000580874 -0.000296650 -0.000683995 8 C : -0.000099505 0.000077851 0.000208255 9 C : -0.000274022 0.000708886 0.000185513 10 C : 0.000304781 -0.000005956 -0.000123556 11 H : -0.000062113 -0.000099547 -0.000009687 12 H : 0.000069163 0.000115807 -0.000151685 13 H : -0.000174273 0.000086549 -0.000057612 14 H : -0.000359181 0.000021984 0.000050855 15 H : -0.000150317 -0.000188766 -0.000140220 16 H : 0.000030172 0.000068101 -0.000193209 17 H : 0.000027286 -0.000167136 0.000125894 18 H : -0.000234123 -0.000397954 -0.000021092 19 H : -0.000058112 -0.000085343 0.000269968 20 H : 0.000364676 0.000127038 0.000068816 21 H : -0.000036392 -0.000020232 -0.000024977 22 H : 0.000214654 -0.000368852 -0.000006514 23 H : -0.000001576 -0.000080186 -0.000213022 24 H : -0.000029404 0.000057780 -0.000050956 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000449858 -0.0000856371 0.0002481041 Norm of the Cartesian gradient ... 0.0029237822 RMS gradient ... 0.0003445710 MAX gradient ... 0.0014293210 ------- TIMINGS ------- Total SCF gradient time .... 1.076 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.046 sec ( 4.3%) RI-J Coulomb gradient .... 0.221 sec ( 20.5%) XC gradient .... 0.776 sec ( 72.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.641029191 Eh Current gradient norm .... 0.002923782 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 .... 0.999094955 Lowest eigenvalues of augmented Hessian: -0.000034475 0.003270275 0.011296878 0.016704971 0.019072830 Length of the computed step .... 0.042574068 The final length of the internal step .... 0.042574068 Converting the step to Cartesian space: Initial RMS(Int)= 0.0039529030 Transforming coordinates: Iter 0: RMS(Cart)= 0.0105211167 RMS(Int)= 0.0039518150 done Storing new coordinates .... done The predicted energy change is .... -0.000017269 Previously predicted energy change .... -0.000069128 Actually observed energy change .... -0.000088929 Ratio of predicted to observed change .... 1.286443787 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000889294 0.0000050000 NO RMS gradient 0.0001673779 0.0001000000 NO MAX gradient 0.0006748355 0.0003000000 NO RMS step 0.0039529030 0.0020000000 NO MAX step 0.0156558180 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.26 Max(Dihed) 0.90 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,C 0) 1.5041 -0.000197 0.0007 1.5048 2. B(C 2,C 1) 1.5308 -0.000675 0.0015 1.5323 3. B(C 3,C 2) 1.5419 -0.000448 0.0015 1.5434 4. B(C 4,C 3) 1.5043 0.000260 -0.0005 1.5038 5. B(C 5,C 4) 1.3430 -0.000194 0.0004 1.3433 6. B(C 6,C 3) 1.5569 0.000013 0.0005 1.5574 7. B(C 7,C 6) 1.5092 -0.000303 0.0005 1.5097 8. B(C 8,C 7) 1.3428 -0.000193 0.0004 1.3432 9. B(C 9,C 6) 1.5174 -0.000049 0.0003 1.5177 10. B(C 9,C 0) 1.3477 -0.000092 0.0001 1.3478 11. B(H 10,C 0) 1.1035 -0.000117 0.0002 1.1037 12. B(H 11,C 1) 1.1123 0.000131 -0.0004 1.1119 13. B(H 12,C 1) 1.1155 -0.000030 -0.0000 1.1155 14. B(H 13,C 2) 1.1128 -0.000016 0.0000 1.1128 15. B(H 14,C 2) 1.1094 0.000087 -0.0002 1.1092 16. B(H 15,C 3) 1.1138 -0.000194 0.0003 1.1141 17. B(H 16,C 4) 1.1069 -0.000128 0.0002 1.1072 18. B(H 17,C 5) 1.1031 -0.000042 0.0000 1.1032 19. B(H 18,C 5) 1.1013 -0.000012 -0.0000 1.1013 20. B(H 19,C 6) 1.1165 -0.000124 0.0002 1.1167 21. B(H 20,C 7) 1.1062 -0.000032 0.0001 1.1063 22. B(H 21,C 8) 1.1032 -0.000019 0.0000 1.1032 23. B(H 22,C 8) 1.1012 -0.000023 -0.0000 1.1012 24. B(H 23,C 9) 1.1031 -0.000019 0.0000 1.1031 25. A(C 1,C 0,H 10) 117.65 -0.000006 -0.01 117.64 26. A(C 9,C 0,H 10) 119.17 -0.000025 -0.01 119.17 27. A(C 1,C 0,C 9) 123.17 0.000032 0.01 123.19 28. A(C 2,C 1,H 12) 110.32 -0.000072 -0.11 110.22 29. A(C 0,C 1,H 12) 109.65 0.000097 -0.09 109.56 30. A(H 11,C 1,H 12) 104.82 0.000003 0.11 104.93 31. A(C 2,C 1,H 11) 110.27 -0.000060 0.07 110.34 32. A(C 0,C 1,H 11) 109.57 -0.000203 0.04 109.61 33. A(C 0,C 1,C 2) 111.97 0.000218 -0.02 111.95 34. A(H 13,C 2,H 14) 106.33 -0.000133 0.16 106.50 35. A(C 3,C 2,H 14) 109.42 -0.000180 0.07 109.49 36. A(C 1,C 2,H 14) 110.81 0.000232 -0.00 110.81 37. A(C 1,C 2,C 3) 111.62 -0.000180 0.02 111.64 38. A(C 1,C 2,H 13) 109.71 0.000153 -0.07 109.64 39. A(C 3,C 2,H 13) 108.79 0.000109 -0.17 108.62 40. A(C 6,C 3,H 15) 107.48 0.000071 -0.04 107.44 41. A(C 4,C 3,H 15) 108.57 0.000137 -0.03 108.54 42. A(C 4,C 3,C 6) 111.23 -0.000115 0.08 111.30 43. A(C 2,C 3,C 4) 111.41 -0.000140 0.10 111.51 44. A(C 2,C 3,C 6) 110.18 0.000044 -0.07 110.11 45. A(C 2,C 3,H 15) 107.81 0.000018 -0.04 107.78 46. A(C 5,C 4,H 16) 119.02 -0.000055 0.06 119.08 47. A(C 3,C 4,H 16) 115.33 0.000225 -0.05 115.28 48. A(C 3,C 4,C 5) 125.64 -0.000171 -0.01 125.64 49. A(C 4,C 5,H 18) 121.75 0.000083 -0.08 121.67 50. A(C 4,C 5,H 17) 121.53 0.000435 -0.18 121.34 51. A(H 17,C 5,H 18) 116.72 -0.000517 0.26 116.98 52. A(C 3,C 6,C 7) 111.04 -0.000156 0.10 111.14 53. A(C 7,C 6,C 9) 110.24 -0.000024 0.07 110.30 54. A(C 3,C 6,C 9) 111.44 0.000011 -0.01 111.44 55. A(C 9,C 6,H 19) 108.08 -0.000229 0.03 108.11 56. A(C 7,C 6,H 19) 107.51 0.000083 -0.03 107.48 57. A(C 3,C 6,H 19) 108.38 0.000322 -0.17 108.22 58. A(C 8,C 7,H 20) 119.39 -0.000000 -0.00 119.39 59. A(C 6,C 7,H 20) 115.12 0.000007 0.03 115.15 60. A(C 6,C 7,C 8) 125.49 -0.000007 -0.03 125.46 61. A(H 21,C 8,H 22) 116.78 -0.000454 0.24 117.02 62. A(C 7,C 8,H 22) 121.68 0.000019 -0.03 121.65 63. A(C 7,C 8,H 21) 121.53 0.000435 -0.21 121.32 64. A(C 0,C 9,C 6) 124.19 -0.000302 0.05 124.24 65. A(C 6,C 9,H 23) 116.04 0.000188 -0.02 116.02 66. A(C 0,C 9,H 23) 119.77 0.000114 -0.03 119.74 67. D(H 11,C 1,C 0,C 9) -136.36 -0.000015 -0.07 -136.43 68. D(H 12,C 1,C 0,C 9) 109.11 0.000040 -0.18 108.93 69. D(H 11,C 1,C 0,H 10) 42.64 0.000025 -0.03 42.61 70. D(C 2,C 1,C 0,H 10) 165.31 -0.000047 0.08 165.38 71. D(C 2,C 1,C 0,C 9) -13.69 -0.000086 0.04 -13.66 72. D(C 3,C 2,C 1,H 11) 167.66 -0.000009 0.05 167.71 73. D(H 13,C 2,C 1,H 12) 162.30 -0.000205 0.41 162.72 74. D(H 13,C 2,C 1,H 11) 47.00 -0.000132 0.30 47.29 75. D(H 13,C 2,C 1,C 0) -75.27 0.000020 0.21 -75.07 76. D(C 3,C 2,C 1,C 0) 45.39 0.000143 -0.04 45.34 77. D(C 3,C 2,C 1,H 12) -77.03 -0.000082 0.16 -76.87 78. D(C 6,C 3,C 2,C 1) -61.23 -0.000145 -0.06 -61.29 79. D(C 4,C 3,C 2,H 14) 51.80 0.000023 -0.22 51.58 80. D(C 4,C 3,C 2,H 13) -63.98 0.000220 -0.36 -64.34 81. D(C 6,C 3,C 2,H 14) 175.75 -0.000193 -0.12 175.63 82. D(C 6,C 3,C 2,H 13) 59.97 0.000004 -0.25 59.72 83. D(C 4,C 3,C 2,C 1) 174.82 0.000071 -0.17 174.65 84. D(H 16,C 4,C 3,C 6) -59.90 0.000153 -0.71 -60.61 85. D(H 16,C 4,C 3,C 2) 63.46 0.000024 -0.69 62.78 86. D(C 5,C 4,C 3,H 15) 2.86 0.000111 -0.88 1.98 87. D(C 5,C 4,C 3,C 6) 120.92 0.000215 -0.90 120.02 88. D(C 5,C 4,C 3,C 2) -115.72 0.000087 -0.87 -116.59 89. D(H 18,C 5,C 4,H 16) -0.06 -0.000001 -0.03 -0.09 90. D(H 18,C 5,C 4,C 3) 179.09 -0.000063 0.16 179.26 91. D(H 17,C 5,C 4,H 16) 179.56 -0.000011 -0.01 179.56 92. D(H 17,C 5,C 4,C 3) -1.28 -0.000074 0.19 -1.09 93. D(C 9,C 6,C 3,C 2) 43.14 0.000185 0.15 43.29 94. D(C 7,C 6,C 3,H 15) 49.24 -0.000036 0.39 49.64 95. D(C 7,C 6,C 3,C 4) -69.48 -0.000181 0.41 -69.07 96. D(C 9,C 6,C 3,C 4) 167.20 -0.000045 0.27 167.47 97. D(C 7,C 6,C 3,C 2) 166.46 0.000050 0.30 166.76 98. D(C 9,C 6,C 3,H 15) -74.08 0.000099 0.25 -73.83 99. D(H 20,C 7,C 6,C 9) 62.61 0.000014 -0.19 62.42 100. D(H 20,C 7,C 6,C 3) -61.40 0.000126 -0.30 -61.70 101. D(C 8,C 7,C 6,H 19) 0.66 -0.000170 -0.18 0.48 102. D(C 8,C 7,C 6,C 9) -116.92 0.000070 -0.24 -117.17 103. D(C 8,C 7,C 6,C 3) 119.07 0.000182 -0.35 118.71 104. D(H 22,C 8,C 7,H 20) 0.28 0.000040 -0.04 0.24 105. D(H 22,C 8,C 7,C 6) 179.80 -0.000018 0.01 179.81 106. D(H 21,C 8,C 7,H 20) 179.91 0.000025 -0.01 179.90 107. D(H 21,C 8,C 7,C 6) -0.58 -0.000033 0.05 -0.53 108. D(H 23,C 9,C 6,C 7) 42.82 0.000168 -0.38 42.44 109. D(H 23,C 9,C 6,C 3) 166.60 -0.000041 -0.21 166.38 110. D(C 0,C 9,C 6,H 19) 106.52 0.000214 -0.39 106.13 111. D(C 0,C 9,C 6,C 7) -136.24 0.000167 -0.36 -136.61 112. D(C 0,C 9,C 6,C 3) -12.47 -0.000043 -0.20 -12.67 113. D(H 23,C 9,C 0,H 10) -0.95 -0.000022 0.04 -0.91 114. D(H 23,C 9,C 0,C 1) 178.03 0.000018 0.09 178.12 115. D(C 6,C 9,C 0,H 10) 178.08 -0.000020 0.03 178.11 116. D(C 6,C 9,C 0,C 1) -2.94 0.000021 0.07 -2.86 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.966 %) Internal coordinates : 0.000 s ( 1.251 %) B/P matrices and projection : 0.001 s (29.844 %) Hessian update/contruction : 0.000 s ( 5.157 %) Making the step : 0.001 s (14.900 %) Converting the step to Cartesian: 0.000 s ( 1.470 %) Storing new data : 0.000 s ( 0.395 %) Checking convergence : 0.000 s ( 0.636 %) Final printing : 0.002 s (45.359 %) Total time : 0.005 s Time for energy+gradient : 5.843 s Time for complete geometry iter : 6.484 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.007952 2.312686 0.279595 C -0.460441 2.466627 0.570349 C -1.287817 1.333947 -0.046367 C -0.641627 -0.044857 0.205592 C -1.518552 -1.162870 -0.286784 C -2.077036 -2.114833 0.478989 C 0.770007 -0.102425 -0.449830 C 1.551087 -1.296584 0.043133 C 2.005084 -2.301424 -0.723874 C 1.549438 1.175810 -0.200976 H 1.659665 3.185342 0.458290 H -0.813892 3.451969 0.195393 H -0.620880 2.504618 1.673579 H -1.375333 1.489970 -1.144684 H -2.321644 1.337219 0.355480 H -0.504233 -0.160352 1.305183 H -1.709591 -1.168778 -1.377337 H -1.905967 -2.148718 1.568278 H -2.720342 -2.898779 0.049597 H 0.638362 -0.219643 -1.552563 H 1.753976 -1.309375 1.130553 H 1.819788 -2.321798 -1.811202 H 2.572824 -3.143028 -0.297200 H 2.629169 1.135277 -0.423197 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.904753 4.370344 0.528358 1 C 6.0000 0 12.011 -0.870107 4.661250 1.077803 2 C 6.0000 0 12.011 -2.433622 2.520795 -0.087620 3 C 6.0000 0 12.011 -1.212498 -0.084767 0.388512 4 C 6.0000 0 12.011 -2.869648 -2.197507 -0.541942 5 C 6.0000 0 12.011 -3.925028 -3.996454 0.905158 6 C 6.0000 0 12.011 1.455102 -0.193555 -0.850056 7 C 6.0000 0 12.011 2.931130 -2.450188 0.081510 8 C 6.0000 0 12.011 3.789060 -4.349060 -1.367923 9 C 6.0000 0 12.011 2.928013 2.221958 -0.379790 10 H 1.0000 0 1.008 3.136312 6.019423 0.866042 11 H 1.0000 0 1.008 -1.538032 6.523277 0.369239 12 H 1.0000 0 1.008 -1.173293 4.733043 3.162607 13 H 1.0000 0 1.008 -2.599002 2.815635 -2.163140 14 H 1.0000 0 1.008 -4.387272 2.526978 0.671760 15 H 1.0000 0 1.008 -0.952862 -0.303021 2.466439 16 H 1.0000 0 1.008 -3.230660 -2.208671 -2.602791 17 H 1.0000 0 1.008 -3.601755 -4.060489 2.963616 18 H 1.0000 0 1.008 -5.140702 -5.477899 0.093726 19 H 1.0000 0 1.008 1.206329 -0.415066 -2.933918 20 H 1.0000 0 1.008 3.314534 -2.474359 2.136435 21 H 1.0000 0 1.008 3.438901 -4.387563 -3.422675 22 H 1.0000 0 1.008 4.861934 -5.939463 -0.561626 23 H 1.0000 0 1.008 4.968410 2.145363 -0.799727 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504796630624 0.00000000 0.00000000 C 2 1 0 1.532270859635 111.93257573 0.00000000 C 3 2 1 1.543420032907 111.62925148 45.34419947 C 4 3 2 1.503791110462 111.50424237 174.65838596 C 5 4 3 1.343332868964 125.63717456 243.40704490 C 4 3 2 1.557434318824 110.10860910 298.71802374 C 7 4 3 1.509673928945 111.14739441 166.76109245 C 8 7 4 1.343173685766 125.46244113 118.71902232 C 1 2 3 1.347829458263 123.17571727 346.34967675 H 1 2 3 1.103716018943 117.64685548 165.39030948 H 2 1 3 1.111943575318 109.61363971 237.22122074 H 2 1 3 1.115482455018 109.56826348 122.58189061 H 3 2 1 1.112790710622 109.63771126 284.93377050 H 3 2 1 1.109184539164 110.81093975 167.67228349 H 4 3 2 1.114144249193 107.77928021 55.62869488 H 5 4 3 1.107175895836 115.28324764 62.77789568 H 6 5 4 1.103160760397 121.34457131 358.90643633 H 6 5 4 1.101268911328 121.67176650 179.25769335 H 7 4 3 1.116731518587 108.21542237 284.56095596 H 8 7 4 1.106258990571 115.15128176 298.30771391 H 9 8 7 1.103191818107 121.32377099 359.47144828 H 9 8 7 1.101216784926 121.65130565 179.81037584 H 10 1 2 1.103107325127 119.73924989 178.12510007 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.843653519127 0.00000000 0.00000000 C 2 1 0 2.895572287698 111.93257573 0.00000000 C 3 2 1 2.916641171802 111.62925148 45.34419947 C 4 3 2 2.841753361399 111.50424237 174.65838596 C 5 4 3 2.538531229037 125.63717456 243.40704490 C 4 3 2 2.943124334148 110.10860910 298.71802374 C 7 4 3 2.852870277228 111.14739441 166.76109245 C 8 7 4 2.538230416387 125.46244113 118.71902232 C 1 2 3 2.547028551348 123.17571727 346.34967675 H 1 2 3 2.085721005425 117.64685548 165.39030948 H 2 1 3 2.101268833724 109.61363971 237.22122074 H 2 1 3 2.107956347178 109.56826348 122.58189061 H 3 2 1 2.102869687446 109.63771126 284.93377050 H 3 2 1 2.096055010999 110.81093975 167.67228349 H 4 3 2 2.105427504659 107.77928021 55.62869488 H 5 4 3 2.092259225209 115.28324764 62.77789568 H 6 5 4 2.084671718838 121.34457131 358.90643633 H 6 5 4 2.081096642211 121.67176650 179.25769335 H 7 4 3 2.110316735247 108.21542237 284.56095596 H 8 7 4 2.090526525367 115.15128176 298.30771391 H 9 8 7 2.084730409406 121.32377099 359.47144828 H 9 8 7 2.080998137587 121.65130565 179.81037584 H 10 1 2 2.084570740812 119.73924989 178.12510007 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4839 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12120 la=0 lb=0: 1599 shell pairs la=1 lb=0: 1812 shell pairs la=1 lb=1: 541 shell pairs la=2 lb=0: 528 shell pairs la=2 lb=1: 309 shell pairs la=2 lb=2: 50 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.80 MB left = 4086.20 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.467048152771 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.288e-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 ... 104592 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6161913330952871 0.00e+00 1.12e-04 9.55e-04 3.49e-03 0.700 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -388.6162227052587355 -3.14e-05 3.62e-04 3.08e-03 2.74e-03 0.2 *** Restarting incremental Fock matrix formation *** 3 -388.6163049429265470 -8.22e-05 8.49e-05 4.31e-04 1.66e-04 0.2 4 -388.6163062295409532 -1.29e-06 5.23e-05 4.31e-04 1.12e-04 0.1 5 -388.6163057604007349 4.69e-07 3.74e-05 3.12e-04 2.10e-04 0.1 6 -388.6163064531904752 -6.93e-07 1.87e-05 1.36e-04 2.72e-05 0.2 7 -388.6163063904674004 6.27e-08 1.25e-05 1.12e-04 4.40e-05 0.1 8 -388.6163064845891881 -9.41e-08 6.62e-06 6.50e-05 1.54e-05 0.1 9 -388.6163064791074362 5.48e-09 4.59e-06 4.37e-05 3.02e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61630648688646 Eh -10574.78731 eV Components: Nuclear Repulsion : 506.46704815277116 Eh 13781.66903 eV Electronic Energy : -895.08335463965761 Eh -24356.45634 eV One Electron Energy: -1527.16101836640746 Eh -41556.16398 eV Two Electron Energy: 632.07766372674985 Eh 17199.70765 eV Virial components: Potential Energy : -772.47382901133301 Eh -21020.08153 eV Kinetic Energy : 383.85752252444655 Eh 10445.29422 eV Virial Ratio : 2.01239726638974 DFT components: N(Alpha) : 37.000068587640 electrons N(Beta) : 37.000068587640 electrons N(Total) : 74.000137175281 electrons E(X) : -56.308717294429 Eh E(C) : -2.426869579936 Eh E(XC) : -58.735586874365 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.4818e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3686e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.5893e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7434e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.0211e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.7300e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024744537 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.641051024349 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000232215 0.000498460 0.000070979 2 C : -0.000140258 0.000465348 0.000149496 3 C : -0.000357775 0.000323500 -0.000039988 4 C : -0.000221421 -0.000009757 0.000059032 5 C : -0.000520942 -0.000296431 -0.000078322 6 C : -0.000484497 -0.000426788 0.000148051 7 C : 0.000231901 -0.000037208 -0.000144392 8 C : 0.000491162 -0.000342863 0.000028206 9 C : 0.000440289 -0.000458035 -0.000154261 10 C : 0.000431114 0.000299609 -0.000057875 11 H : 0.000074908 0.000105427 0.000020221 12 H : -0.000037638 0.000113176 0.000015409 13 H : -0.000034550 0.000117053 0.000074189 14 H : -0.000102277 0.000091097 -0.000052337 15 H : -0.000123705 0.000090367 0.000016081 16 H : -0.000067171 -0.000029752 0.000063129 17 H : -0.000134285 -0.000084910 -0.000067332 18 H : -0.000096744 -0.000102720 0.000060729 19 H : -0.000066150 -0.000073248 0.000009909 20 H : 0.000072380 -0.000029995 -0.000091429 21 H : 0.000130171 -0.000105688 0.000063953 22 H : 0.000087473 -0.000107325 -0.000062058 23 H : 0.000059651 -0.000079781 -0.000009156 24 H : 0.000136147 0.000080464 -0.000022233 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 ... 0.0017533181 RMS gradient ... 0.0002066305 MAX gradient ... 0.0005209419 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000040457 0.000070999 0.000014579 2 C : -0.000084368 0.000044986 0.000160995 3 C : -0.000138332 0.000466426 0.000152500 4 C : -0.000031091 -0.000307061 0.000644790 5 C : 0.000088877 -0.000101430 -0.000456936 6 C : -0.000035120 0.000200549 0.000195741 7 C : -0.000361861 -0.000156990 -0.000459968 8 C : -0.000017331 0.000101446 0.000231755 9 C : 0.000035154 0.000012470 -0.000068212 10 C : 0.000316065 0.000084279 -0.000140170 11 H : 0.000034020 0.000024447 0.000002861 12 H : 0.000188509 0.000012481 -0.000081815 13 H : -0.000113375 -0.000104163 -0.000057544 14 H : -0.000076162 -0.000082807 0.000010817 15 H : -0.000053111 -0.000144675 -0.000107322 16 H : 0.000021473 0.000075913 -0.000055567 17 H : 0.000064062 -0.000062414 0.000000180 18 H : -0.000030989 -0.000108125 0.000021020 19 H : -0.000040324 -0.000023434 0.000003079 20 H : 0.000174776 0.000083035 0.000029939 21 H : -0.000015538 -0.000058024 -0.000002061 22 H : 0.000028157 -0.000046909 -0.000015061 23 H : 0.000020645 -0.000031531 -0.000013100 24 H : -0.000014590 0.000050531 -0.000010502 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000402491 -0.0000798524 0.0002324842 Norm of the Cartesian gradient ... 0.0013730396 RMS gradient ... 0.0001618143 MAX gradient ... 0.0006447904 ------- TIMINGS ------- Total SCF gradient time .... 0.711 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.026 sec ( 3.7%) RI-J Coulomb gradient .... 0.149 sec ( 20.9%) XC gradient .... 0.502 sec ( 70.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.641051024 Eh Current gradient norm .... 0.001373040 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 .... 0.999562071 Lowest eigenvalues of augmented Hessian: -0.000009906 0.003271504 0.007756440 0.016658690 0.019788321 Length of the computed step .... 0.029604627 The final length of the internal step .... 0.029604627 Converting the step to Cartesian space: Initial RMS(Int)= 0.0027487206 Transforming coordinates: Iter 0: RMS(Cart)= 0.0069707751 RMS(Int)= 0.0027484188 done Storing new coordinates .... done The predicted energy change is .... -0.000004958 Previously predicted energy change .... -0.000017269 Actually observed energy change .... -0.000021833 Ratio of predicted to observed change .... 1.264318611 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000218330 0.0000050000 NO RMS gradient 0.0000825433 0.0001000000 YES MAX gradient 0.0002861960 0.0003000000 YES RMS step 0.0027487206 0.0020000000 NO MAX step 0.0128771365 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.12 Max(Dihed) 0.74 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5048 0.000152 0.0000 1.5048 2. B(C 2,C 1) 1.5323 0.000072 0.0004 1.5327 3. B(C 3,C 2) 1.5434 0.000286 0.0001 1.5435 4. B(C 4,C 3) 1.5038 0.000118 -0.0003 1.5035 5. B(C 5,C 4) 1.3433 0.000121 0.0000 1.3434 6. B(C 6,C 3) 1.5574 0.000230 -0.0002 1.5573 7. B(C 7,C 6) 1.5097 0.000088 0.0001 1.5097 8. B(C 8,C 7) 1.3432 0.000135 0.0000 1.3432 9. B(C 9,C 6) 1.5177 0.000244 -0.0002 1.5174 10. B(C 9,C 0) 1.3478 0.000083 -0.0000 1.3478 11. B(H 10,C 0) 1.1037 0.000040 0.0000 1.1038 12. B(H 11,C 1) 1.1119 -0.000022 -0.0001 1.1119 13. B(H 12,C 1) 1.1155 -0.000045 0.0001 1.1156 14. B(H 13,C 2) 1.1128 -0.000017 0.0000 1.1128 15. B(H 14,C 2) 1.1092 0.000009 -0.0001 1.1091 16. B(H 15,C 3) 1.1141 -0.000060 0.0002 1.1144 17. B(H 16,C 4) 1.1072 -0.000012 0.0001 1.1073 18. B(H 17,C 5) 1.1032 0.000020 -0.0000 1.1032 19. B(H 18,C 5) 1.1013 0.000038 -0.0000 1.1012 20. B(H 19,C 6) 1.1167 -0.000058 0.0002 1.1169 21. B(H 20,C 7) 1.1063 -0.000005 0.0000 1.1063 22. B(H 21,C 8) 1.1032 0.000012 -0.0000 1.1032 23. B(H 22,C 8) 1.1012 0.000030 -0.0000 1.1012 24. B(H 23,C 9) 1.1031 -0.000013 0.0000 1.1031 25. A(C 1,C 0,H 10) 117.65 0.000003 -0.00 117.64 26. A(C 9,C 0,H 10) 119.17 -0.000030 0.00 119.17 27. A(C 1,C 0,C 9) 123.18 0.000026 0.00 123.18 28. A(C 2,C 1,H 12) 110.22 -0.000169 0.01 110.22 29. A(C 0,C 1,H 12) 109.57 0.000110 -0.07 109.50 30. A(H 11,C 1,H 12) 104.93 0.000082 -0.00 104.92 31. A(C 2,C 1,H 11) 110.35 0.000086 -0.00 110.34 32. A(C 0,C 1,H 11) 109.61 -0.000195 0.08 109.69 33. A(C 0,C 1,C 2) 111.93 0.000085 -0.01 111.92 34. A(H 13,C 2,H 14) 106.49 -0.000030 0.07 106.56 35. A(C 3,C 2,H 14) 109.49 -0.000117 0.05 109.54 36. A(C 1,C 2,H 14) 110.81 0.000181 -0.06 110.75 37. A(C 1,C 2,C 3) 111.63 -0.000074 0.03 111.66 38. A(C 1,C 2,H 13) 109.64 0.000088 -0.05 109.58 39. A(C 3,C 2,H 13) 108.62 -0.000049 -0.03 108.59 40. A(C 6,C 3,H 15) 107.44 0.000043 -0.03 107.41 41. A(C 4,C 3,H 15) 108.54 0.000060 -0.05 108.49 42. A(C 4,C 3,C 6) 111.30 -0.000052 0.05 111.35 43. A(C 2,C 3,C 4) 111.50 0.000028 0.02 111.53 44. A(C 2,C 3,C 6) 110.11 -0.000049 0.00 110.11 45. A(C 2,C 3,H 15) 107.78 -0.000027 0.00 107.78 46. A(C 5,C 4,H 16) 119.08 0.000068 0.00 119.08 47. A(C 3,C 4,H 16) 115.28 0.000099 -0.03 115.25 48. A(C 3,C 4,C 5) 125.64 -0.000167 0.03 125.67 49. A(C 4,C 5,H 18) 121.67 -0.000049 -0.01 121.66 50. A(C 4,C 5,H 17) 121.34 0.000135 -0.08 121.27 51. A(H 17,C 5,H 18) 116.98 -0.000086 0.09 117.07 52. A(C 3,C 6,C 7) 111.15 -0.000054 0.05 111.20 53. A(C 7,C 6,C 9) 110.30 -0.000045 0.04 110.34 54. A(C 3,C 6,C 9) 111.43 0.000042 0.00 111.43 55. A(C 9,C 6,H 19) 108.11 -0.000140 0.05 108.16 56. A(C 7,C 6,H 19) 107.48 0.000056 -0.02 107.46 57. A(C 3,C 6,H 19) 108.22 0.000142 -0.12 108.10 58. A(C 8,C 7,H 20) 119.39 -0.000035 0.01 119.39 59. A(C 6,C 7,H 20) 115.15 0.000056 -0.00 115.15 60. A(C 6,C 7,C 8) 125.46 -0.000021 -0.00 125.46 61. A(H 21,C 8,H 22) 117.02 -0.000058 0.08 117.10 62. A(C 7,C 8,H 22) 121.65 -0.000000 -0.01 121.64 63. A(C 7,C 8,H 21) 121.32 0.000058 -0.07 121.25 64. A(C 0,C 9,C 6) 124.23 -0.000083 0.04 124.27 65. A(C 6,C 9,H 23) 116.02 0.000085 -0.03 115.99 66. A(C 0,C 9,H 23) 119.74 -0.000002 -0.01 119.73 67. D(H 11,C 1,C 0,C 9) -136.43 -0.000012 -0.12 -136.55 68. D(H 12,C 1,C 0,C 9) 108.93 -0.000062 -0.12 108.81 69. D(H 11,C 1,C 0,H 10) 42.61 -0.000034 -0.03 42.58 70. D(C 2,C 1,C 0,H 10) 165.39 -0.000005 0.01 165.40 71. D(C 2,C 1,C 0,C 9) -13.65 0.000017 -0.08 -13.73 72. D(C 3,C 2,C 1,H 11) 167.71 -0.000111 0.11 167.81 73. D(H 13,C 2,C 1,H 12) 162.72 -0.000009 0.16 162.89 74. D(H 13,C 2,C 1,H 11) 47.30 -0.000060 0.16 47.46 75. D(H 13,C 2,C 1,C 0) -75.07 0.000071 0.08 -74.99 76. D(C 3,C 2,C 1,C 0) 45.34 0.000020 0.02 45.36 77. D(C 3,C 2,C 1,H 12) -76.87 -0.000060 0.11 -76.76 78. D(C 6,C 3,C 2,C 1) -61.28 -0.000016 0.00 -61.28 79. D(C 4,C 3,C 2,H 14) 51.58 -0.000031 -0.06 51.52 80. D(C 4,C 3,C 2,H 13) -64.34 0.000097 -0.15 -64.48 81. D(C 6,C 3,C 2,H 14) 175.64 -0.000113 0.02 175.66 82. D(C 6,C 3,C 2,H 13) 59.72 0.000014 -0.07 59.66 83. D(C 4,C 3,C 2,C 1) 174.66 0.000066 -0.08 174.58 84. D(H 16,C 4,C 3,C 6) -60.61 0.000112 -0.62 -61.22 85. D(H 16,C 4,C 3,C 2) 62.78 0.000031 -0.56 62.22 86. D(C 5,C 4,C 3,H 15) 1.98 0.000083 -0.70 1.28 87. D(C 5,C 4,C 3,C 6) 120.02 0.000142 -0.74 119.29 88. D(C 5,C 4,C 3,C 2) -116.59 0.000062 -0.68 -117.27 89. D(H 18,C 5,C 4,H 16) -0.09 -0.000004 -0.01 -0.10 90. D(H 18,C 5,C 4,C 3) 179.26 -0.000036 0.11 179.37 91. D(H 17,C 5,C 4,H 16) 179.56 -0.000014 0.01 179.57 92. D(H 17,C 5,C 4,C 3) -1.09 -0.000045 0.14 -0.96 93. D(C 9,C 6,C 3,C 2) 43.29 0.000057 -0.00 43.29 94. D(C 7,C 6,C 3,H 15) 49.64 0.000025 0.10 49.74 95. D(C 7,C 6,C 3,C 4) -69.06 -0.000045 0.15 -68.91 96. D(C 9,C 6,C 3,C 4) 167.47 0.000021 0.06 167.53 97. D(C 7,C 6,C 3,C 2) 166.76 -0.000010 0.09 166.85 98. D(C 9,C 6,C 3,H 15) -73.83 0.000091 0.01 -73.81 99. D(H 20,C 7,C 6,C 9) 62.42 0.000045 -0.20 62.22 100. D(H 20,C 7,C 6,C 3) -61.69 0.000061 -0.27 -61.96 101. D(C 8,C 7,C 6,H 19) 0.48 -0.000090 -0.15 0.33 102. D(C 8,C 7,C 6,C 9) -117.17 0.000070 -0.21 -117.38 103. D(C 8,C 7,C 6,C 3) 118.72 0.000086 -0.28 118.44 104. D(H 22,C 8,C 7,H 20) 0.24 0.000012 -0.01 0.23 105. D(H 22,C 8,C 7,C 6) 179.81 -0.000014 0.01 179.82 106. D(H 21,C 8,C 7,H 20) 179.90 0.000013 -0.00 179.90 107. D(H 21,C 8,C 7,C 6) -0.53 -0.000013 0.01 -0.52 108. D(H 23,C 9,C 6,C 7) 42.45 0.000039 -0.15 42.30 109. D(H 23,C 9,C 6,C 3) 166.39 -0.000032 -0.05 166.34 110. D(C 0,C 9,C 6,H 19) 106.14 0.000098 -0.18 105.96 111. D(C 0,C 9,C 6,C 7) -136.61 0.000058 -0.16 -136.76 112. D(C 0,C 9,C 6,C 3) -12.66 -0.000013 -0.06 -12.72 113. D(H 23,C 9,C 0,H 10) -0.90 -0.000010 0.01 -0.89 114. D(H 23,C 9,C 0,C 1) 178.13 -0.000033 0.10 178.22 115. D(C 6,C 9,C 0,H 10) 178.12 -0.000029 0.01 178.13 116. D(C 6,C 9,C 0,C 1) -2.86 -0.000052 0.10 -2.75 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.370 %) Internal coordinates : 0.000 s ( 0.431 %) B/P matrices and projection : 0.001 s (19.869 %) Hessian update/contruction : 0.000 s ( 4.931 %) Making the step : 0.001 s (14.711 %) Converting the step to Cartesian: 0.000 s ( 1.500 %) Storing new data : 0.000 s ( 0.370 %) Checking convergence : 0.000 s ( 0.411 %) Final printing : 0.003 s (57.181 %) Total time : 0.005 s Time for energy+gradient : 5.396 s Time for complete geometry iter : 6.017 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.007913 2.313810 0.279777 C -0.460697 2.468851 0.568873 C -1.287719 1.335878 -0.048683 C -0.642799 -0.043291 0.204871 C -1.519892 -1.161245 -0.286491 C -2.068977 -2.119860 0.477834 C 0.769772 -0.101913 -0.448061 C 1.549668 -1.297212 0.044236 C 1.999570 -2.303851 -0.722865 C 1.549250 1.175844 -0.198328 H 1.660088 3.186063 0.458976 H -0.814345 3.454188 0.194335 H -0.621252 2.506409 1.672171 H -1.371972 1.491620 -1.147318 H -2.322093 1.340988 0.351534 H -0.506694 -0.158250 1.304896 H -1.718042 -1.162178 -1.375907 H -1.889884 -2.157428 1.565710 H -2.711590 -2.904219 0.048286 H 0.637601 -0.219091 -1.550900 H 1.755125 -1.309241 1.131214 H 1.810916 -2.323766 -1.809621 H 2.566556 -3.146129 -0.296596 H 2.629497 1.134025 -0.417941 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.904680 4.372466 0.528702 1 C 6.0000 0 12.011 -0.870591 4.665452 1.075013 2 C 6.0000 0 12.011 -2.433436 2.524443 -0.091998 3 C 6.0000 0 12.011 -1.214714 -0.081808 0.387149 4 C 6.0000 0 12.011 -2.872179 -2.194436 -0.541389 5 C 6.0000 0 12.011 -3.909799 -4.005955 0.902976 6 C 6.0000 0 12.011 1.454657 -0.192587 -0.846712 7 C 6.0000 0 12.011 2.928448 -2.451375 0.083594 8 C 6.0000 0 12.011 3.778640 -4.353648 -1.366018 9 C 6.0000 0 12.011 2.927658 2.222024 -0.374786 10 H 1.0000 0 1.008 3.137112 6.020786 0.867339 11 H 1.0000 0 1.008 -1.538890 6.527469 0.367240 12 H 1.0000 0 1.008 -1.173996 4.736427 3.159946 13 H 1.0000 0 1.008 -2.592651 2.818754 -2.168118 14 H 1.0000 0 1.008 -4.388120 2.534100 0.664303 15 H 1.0000 0 1.008 -0.957513 -0.299049 2.465896 16 H 1.0000 0 1.008 -3.246630 -2.196197 -2.600088 17 H 1.0000 0 1.008 -3.571363 -4.076948 2.958764 18 H 1.0000 0 1.008 -5.124163 -5.488179 0.091246 19 H 1.0000 0 1.008 1.204891 -0.414023 -2.930777 20 H 1.0000 0 1.008 3.316706 -2.474106 2.137684 21 H 1.0000 0 1.008 3.422135 -4.391281 -3.419688 22 H 1.0000 0 1.008 4.850088 -5.945323 -0.560486 23 H 1.0000 0 1.008 4.969028 2.142997 -0.789795 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504802477848 0.00000000 0.00000000 C 2 1 0 1.532634450636 111.90418724 0.00000000 C 3 2 1 1.543475634523 111.64651015 45.36439064 C 4 3 2 1.503512490242 111.52894620 174.58241074 C 5 4 3 1.343364689507 125.66888455 242.72414959 C 4 3 2 1.557276927792 110.10669598 298.72635237 C 7 4 3 1.509746425327 111.20208859 166.84735625 C 8 7 4 1.343197588652 125.46080218 118.44223673 C 1 2 3 1.347810995719 123.16961682 346.27435271 H 1 2 3 1.103752911868 117.64859023 165.40117976 H 2 1 3 1.111861086223 109.69482320 237.17887283 H 2 1 3 1.115552295221 109.50785965 122.53259386 H 3 2 1 1.112813358090 109.58467674 285.01106476 H 3 2 1 1.109112224542 110.75926500 167.73009417 H 4 3 2 1.114358763541 107.78070740 55.59944731 H 5 4 3 1.107290859197 115.24898096 62.21724539 H 6 5 4 1.103158944900 121.26693554 359.04365756 H 6 5 4 1.101219638456 121.65820280 179.37174546 H 7 4 3 1.116895375338 108.09593941 284.57918491 H 8 7 4 1.106290200292 115.14636574 298.04294145 H 9 8 7 1.103188593712 121.25470407 359.48378835 H 9 8 7 1.101185902399 121.64248630 179.81559366 H 10 1 2 1.103137419534 119.73132286 178.22167422 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.843664568778 0.00000000 0.00000000 C 2 1 0 2.896259375114 111.90418724 0.00000000 C 3 2 1 2.916746243630 111.64651015 45.36439064 C 4 3 2 2.841226845487 111.52894620 174.58241074 C 5 4 3 2.538591361148 125.66888455 242.72414959 C 4 3 2 2.942826908200 110.10669598 298.72635237 C 7 4 3 2.853007275534 111.20208859 166.84735625 C 8 7 4 2.538275586295 125.46080218 118.44223673 C 1 2 3 2.546993662196 123.16961682 346.27435271 H 1 2 3 2.085790722950 117.64859023 165.40117976 H 2 1 3 2.101112951925 109.69482320 237.17887283 H 2 1 3 2.108088326035 109.50785965 122.53259386 H 3 2 1 2.102912484959 109.58467674 285.01106476 H 3 2 1 2.095918356169 110.75926500 167.73009417 H 4 3 2 2.105832878027 107.78070740 55.59944731 H 5 4 3 2.092476474477 115.24898096 62.21724539 H 6 5 4 2.084668288047 121.26693554 359.04365756 H 6 5 4 2.081003529977 121.65820280 179.37174546 H 7 4 3 2.110626379632 108.09593941 284.57918491 H 8 7 4 2.090585503193 115.14636574 298.04294145 H 9 8 7 2.084724316181 121.25470407 359.48378835 H 9 8 7 2.080939778068 121.64248630 179.81559366 H 10 1 2 2.084627610999 119.73132286 178.22167422 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4838 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12116 la=0 lb=0: 1599 shell pairs la=1 lb=0: 1811 shell pairs la=1 lb=1: 541 shell pairs la=2 lb=0: 528 shell pairs la=2 lb=1: 309 shell pairs la=2 lb=2: 50 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.79 MB left = 4086.21 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.493490435047 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.297e-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 ... 104593 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6162463607780637 0.00e+00 2.68e-04 2.79e-03 3.82e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -388.6163021319664495 -5.58e-05 1.48e-04 1.06e-03 3.75e-04 0.1 3 -388.6163085542735871 -6.42e-06 2.23e-05 1.89e-04 3.05e-05 0.1 4 -388.6163085143825811 3.99e-08 1.06e-05 1.43e-04 7.77e-05 0.1 5 -388.6163085885409600 -7.42e-08 1.14e-05 1.10e-04 1.93e-05 0.1 6 -388.6163085840703388 4.47e-09 5.12e-06 4.72e-05 1.39e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61630859263448 Eh -10574.78737 eV Components: Nuclear Repulsion : 506.49349043504719 Eh 13782.38856 eV Electronic Energy : -895.10979902768167 Eh -24357.17593 eV One Electron Energy: -1527.21448508593244 Eh -41557.61889 eV Two Electron Energy: 632.10468605825076 Eh 17200.44296 eV Virial components: Potential Energy : -772.47355310907221 Eh -21020.07402 eV Kinetic Energy : 383.85724451643773 Eh 10445.28665 eV Virial Ratio : 2.01239800510263 DFT components: N(Alpha) : 37.000069161371 electrons N(Beta) : 37.000069161371 electrons N(Total) : 74.000138322743 electrons E(X) : -56.308603264134 Eh E(C) : -2.426870285740 Eh E(XC) : -58.735473549874 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.4706e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.7241e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.1243e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6740e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3940e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0145e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024749469 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.641058061337 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000232399 0.000498184 0.000071017 2 C : -0.000140251 0.000465226 0.000149144 3 C : -0.000357868 0.000323392 -0.000040676 4 C : -0.000222007 -0.000009107 0.000058897 5 C : -0.000521739 -0.000295731 -0.000078022 6 C : -0.000485479 -0.000427528 0.000148667 7 C : 0.000232316 -0.000036733 -0.000144109 8 C : 0.000491874 -0.000342446 0.000028104 9 C : 0.000441170 -0.000458408 -0.000154954 10 C : 0.000431515 0.000299365 -0.000057149 11 H : 0.000074940 0.000105361 0.000020242 12 H : -0.000037645 0.000113166 0.000015327 13 H : -0.000034561 0.000117078 0.000074052 14 H : -0.000102126 0.000091042 -0.000052371 15 H : -0.000123838 0.000090271 0.000015914 16 H : -0.000067447 -0.000029559 0.000063032 17 H : -0.000134327 -0.000084571 -0.000067208 18 H : -0.000097191 -0.000103002 0.000061009 19 H : -0.000066279 -0.000073462 0.000009896 20 H : 0.000072471 -0.000029911 -0.000091283 21 H : 0.000130323 -0.000105484 0.000063956 22 H : 0.000087702 -0.000107513 -0.000062311 23 H : 0.000059763 -0.000079906 -0.000009219 24 H : 0.000136285 0.000080277 -0.000021958 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 ... 0.0017545136 RMS gradient ... 0.0002067714 MAX gradient ... 0.0005217388 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000072604 0.000007086 -0.000019992 2 C : -0.000078553 0.000310983 0.000117251 3 C : -0.000352851 0.000301798 0.000095303 4 C : 0.000039894 -0.000403689 0.000007993 5 C : 0.000091008 -0.000013505 -0.000136102 6 C : -0.000123845 -0.000029412 0.000204462 7 C : -0.000174089 0.000019347 -0.000109972 8 C : 0.000011123 0.000022374 0.000119089 9 C : 0.000115026 -0.000158700 -0.000095330 10 C : 0.000153832 0.000069141 -0.000073770 11 H : 0.000033522 0.000052162 0.000012709 12 H : 0.000135218 -0.000017447 -0.000022016 13 H : -0.000049345 -0.000097600 -0.000020573 14 H : 0.000029301 -0.000077242 -0.000008072 15 H : 0.000004912 -0.000063301 -0.000047932 16 H : 0.000019717 0.000030252 0.000022694 17 H : 0.000062990 -0.000014745 -0.000040989 18 H : 0.000035770 0.000012888 0.000019361 19 H : -0.000016886 0.000004819 -0.000065543 20 H : 0.000013889 0.000020360 -0.000001862 21 H : -0.000010554 -0.000046400 0.000005709 22 H : -0.000033822 0.000056811 -0.000011351 23 H : 0.000021365 -0.000002036 0.000043841 24 H : -0.000000225 0.000016055 0.000005090 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000476309 -0.0000787250 0.0002247384 Norm of the Cartesian gradient ... 0.0008991511 RMS gradient ... 0.0001059660 MAX gradient ... 0.0004036893 ------- TIMINGS ------- Total SCF gradient time .... 0.864 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.049 sec ( 5.6%) RI-J Coulomb gradient .... 0.201 sec ( 23.3%) XC gradient .... 0.579 sec ( 67.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.641058061 Eh Current gradient norm .... 0.000899151 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 .... 0.999480390 Lowest eigenvalues of augmented Hessian: -0.000006553 0.003201944 0.004720276 0.016629345 0.019782700 Length of the computed step .... 0.032249520 The final length of the internal step .... 0.032249520 Converting the step to Cartesian space: Initial RMS(Int)= 0.0029942928 Transforming coordinates: Iter 0: RMS(Cart)= 0.0080353297 RMS(Int)= 0.0029946933 done Storing new coordinates .... done The predicted energy change is .... -0.000003280 Previously predicted energy change .... -0.000004958 Actually observed energy change .... -0.000007037 Ratio of predicted to observed change .... 1.419458279 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000070370 0.0000050000 NO RMS gradient 0.0000656571 0.0001000000 YES MAX gradient 0.0003726918 0.0003000000 NO RMS step 0.0029942928 0.0020000000 NO MAX step 0.0142234742 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.09 Max(Dihed) 0.81 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,C 0) 1.5048 0.000144 -0.0002 1.5046 2. B(C 2,C 1) 1.5326 0.000233 -0.0001 1.5325 3. B(C 3,C 2) 1.5435 0.000373 -0.0006 1.5429 4. B(C 4,C 3) 1.5035 0.000004 -0.0001 1.5034 5. B(C 5,C 4) 1.3434 0.000142 -0.0001 1.3433 6. B(C 6,C 3) 1.5573 0.000090 -0.0001 1.5572 7. B(C 7,C 6) 1.5097 0.000176 -0.0001 1.5096 8. B(C 8,C 7) 1.3432 0.000150 -0.0001 1.3431 9. B(C 9,C 6) 1.5174 0.000185 -0.0004 1.5171 10. B(C 9,C 0) 1.3478 0.000080 -0.0001 1.3478 11. B(H 10,C 0) 1.1038 0.000063 -0.0001 1.1037 12. B(H 11,C 1) 1.1119 -0.000051 0.0000 1.1119 13. B(H 12,C 1) 1.1156 -0.000017 0.0001 1.1156 14. B(H 13,C 2) 1.1128 -0.000005 0.0000 1.1128 15. B(H 14,C 2) 1.1091 -0.000023 0.0000 1.1091 16. B(H 15,C 3) 1.1144 0.000022 0.0001 1.1145 17. B(H 16,C 4) 1.1073 0.000028 0.0000 1.1073 18. B(H 17,C 5) 1.1032 0.000025 -0.0000 1.1031 19. B(H 18,C 5) 1.1012 0.000031 -0.0001 1.1012 20. B(H 19,C 6) 1.1169 -0.000002 0.0001 1.1170 21. B(H 20,C 7) 1.1063 0.000004 0.0000 1.1063 22. B(H 21,C 8) 1.1032 0.000017 -0.0000 1.1032 23. B(H 22,C 8) 1.1012 0.000030 -0.0000 1.1011 24. B(H 23,C 9) 1.1031 -0.000001 0.0000 1.1032 25. A(C 1,C 0,H 10) 117.65 -0.000014 0.01 117.66 26. A(C 9,C 0,H 10) 119.18 -0.000009 0.01 119.18 27. A(C 1,C 0,C 9) 123.17 0.000022 -0.01 123.16 28. A(C 2,C 1,H 12) 110.23 -0.000102 0.04 110.27 29. A(C 0,C 1,H 12) 109.51 0.000066 -0.05 109.46 30. A(H 11,C 1,H 12) 104.92 0.000058 -0.04 104.89 31. A(C 2,C 1,H 11) 110.35 0.000090 -0.02 110.32 32. A(C 0,C 1,H 11) 109.69 -0.000099 0.09 109.79 33. A(C 0,C 1,C 2) 111.90 -0.000010 -0.02 111.89 34. A(H 13,C 2,H 14) 106.56 0.000015 0.03 106.59 35. A(C 3,C 2,H 14) 109.54 -0.000046 0.04 109.58 36. A(C 1,C 2,H 14) 110.76 0.000073 -0.06 110.70 37. A(C 1,C 2,C 3) 111.65 -0.000017 0.02 111.66 38. A(C 1,C 2,H 13) 109.58 0.000048 -0.05 109.54 39. A(C 3,C 2,H 13) 108.59 -0.000074 0.02 108.62 40. A(C 6,C 3,H 15) 107.41 0.000010 -0.02 107.39 41. A(C 4,C 3,H 15) 108.49 0.000004 -0.04 108.45 42. A(C 4,C 3,C 6) 111.35 0.000005 0.02 111.38 43. A(C 2,C 3,C 4) 111.53 0.000048 -0.00 111.53 44. A(C 2,C 3,C 6) 110.11 -0.000041 0.02 110.12 45. A(C 2,C 3,H 15) 107.78 -0.000029 0.02 107.80 46. A(C 5,C 4,H 16) 119.08 0.000070 -0.01 119.07 47. A(C 3,C 4,H 16) 115.25 0.000012 -0.02 115.22 48. A(C 3,C 4,C 5) 125.67 -0.000082 0.04 125.71 49. A(C 4,C 5,H 18) 121.66 -0.000060 0.01 121.67 50. A(C 4,C 5,H 17) 121.27 -0.000002 -0.04 121.23 51. A(H 17,C 5,H 18) 117.07 0.000062 0.03 117.11 52. A(C 3,C 6,C 7) 111.20 0.000007 0.03 111.23 53. A(C 7,C 6,C 9) 110.34 -0.000030 0.03 110.37 54. A(C 3,C 6,C 9) 111.42 0.000032 -0.00 111.42 55. A(C 9,C 6,H 19) 108.16 -0.000037 0.04 108.20 56. A(C 7,C 6,H 19) 107.46 0.000019 -0.02 107.44 57. A(C 3,C 6,H 19) 108.10 0.000008 -0.08 108.02 58. A(C 8,C 7,H 20) 119.39 -0.000033 0.01 119.40 59. A(C 6,C 7,H 20) 115.15 0.000041 -0.02 115.13 60. A(C 6,C 7,C 8) 125.46 -0.000007 0.00 125.47 61. A(H 21,C 8,H 22) 117.10 0.000070 0.02 117.12 62. A(C 7,C 8,H 22) 121.64 -0.000005 -0.00 121.64 63. A(C 7,C 8,H 21) 121.25 -0.000065 -0.02 121.23 64. A(C 0,C 9,C 6) 124.26 0.000016 0.02 124.29 65. A(C 6,C 9,H 23) 116.00 0.000007 -0.02 115.98 66. A(C 0,C 9,H 23) 119.73 -0.000023 -0.00 119.73 67. D(H 11,C 1,C 0,C 9) -136.55 -0.000012 -0.14 -136.68 68. D(H 12,C 1,C 0,C 9) 108.81 -0.000064 -0.11 108.69 69. D(H 11,C 1,C 0,H 10) 42.58 -0.000035 -0.05 42.53 70. D(C 2,C 1,C 0,H 10) 165.40 0.000004 -0.04 165.37 71. D(C 2,C 1,C 0,C 9) -13.73 0.000026 -0.12 -13.84 72. D(C 3,C 2,C 1,H 11) 167.81 -0.000093 0.14 167.96 73. D(H 13,C 2,C 1,H 12) 162.89 0.000043 0.10 162.99 74. D(H 13,C 2,C 1,H 11) 47.46 -0.000020 0.14 47.60 75. D(H 13,C 2,C 1,C 0) -74.99 0.000049 0.05 -74.94 76. D(C 3,C 2,C 1,C 0) 45.36 -0.000023 0.06 45.42 77. D(C 3,C 2,C 1,H 12) -76.76 -0.000029 0.11 -76.65 78. D(C 6,C 3,C 2,C 1) -61.27 0.000019 0.02 -61.25 79. D(C 4,C 3,C 2,H 14) 51.52 -0.000042 0.02 51.54 80. D(C 4,C 3,C 2,H 13) -64.49 0.000006 -0.06 -64.54 81. D(C 6,C 3,C 2,H 14) 175.67 -0.000031 0.06 175.73 82. D(C 6,C 3,C 2,H 13) 59.66 0.000018 -0.01 59.65 83. D(C 4,C 3,C 2,C 1) 174.58 0.000007 -0.02 174.56 84. D(H 16,C 4,C 3,C 6) -61.22 0.000062 -0.70 -61.93 85. D(H 16,C 4,C 3,C 2) 62.22 0.000049 -0.66 61.55 86. D(C 5,C 4,C 3,H 15) 1.28 0.000058 -0.78 0.51 87. D(C 5,C 4,C 3,C 6) 119.29 0.000076 -0.81 118.47 88. D(C 5,C 4,C 3,C 2) -117.28 0.000063 -0.77 -118.05 89. D(H 18,C 5,C 4,H 16) -0.10 -0.000001 -0.01 -0.12 90. D(H 18,C 5,C 4,C 3) 179.37 -0.000016 0.10 179.47 91. D(H 17,C 5,C 4,H 16) 179.57 -0.000007 0.01 179.58 92. D(H 17,C 5,C 4,C 3) -0.96 -0.000022 0.13 -0.83 93. D(C 9,C 6,C 3,C 2) 43.29 -0.000009 -0.06 43.23 94. D(C 7,C 6,C 3,H 15) 49.74 0.000031 -0.03 49.72 95. D(C 7,C 6,C 3,C 4) -68.91 0.000017 0.02 -68.88 96. D(C 9,C 6,C 3,C 4) 167.53 0.000027 -0.03 167.51 97. D(C 7,C 6,C 3,C 2) 166.85 -0.000019 -0.01 166.84 98. D(C 9,C 6,C 3,H 15) -73.81 0.000041 -0.08 -73.89 99. D(H 20,C 7,C 6,C 9) 62.21 0.000043 -0.26 61.95 100. D(H 20,C 7,C 6,C 3) -61.96 0.000019 -0.30 -62.25 101. D(C 8,C 7,C 6,H 19) 0.33 -0.000000 -0.22 0.11 102. D(C 8,C 7,C 6,C 9) -117.39 0.000049 -0.27 -117.66 103. D(C 8,C 7,C 6,C 3) 118.44 0.000025 -0.31 118.13 104. D(H 22,C 8,C 7,H 20) 0.23 -0.000004 0.01 0.24 105. D(H 22,C 8,C 7,C 6) 179.82 -0.000010 0.02 179.83 106. D(H 21,C 8,C 7,H 20) 179.90 0.000002 0.00 179.90 107. D(H 21,C 8,C 7,C 6) -0.52 -0.000005 0.01 -0.50 108. D(H 23,C 9,C 6,C 7) 42.30 -0.000023 -0.03 42.27 109. D(H 23,C 9,C 6,C 3) 166.34 -0.000012 0.03 166.37 110. D(C 0,C 9,C 6,H 19) 105.95 0.000012 -0.07 105.89 111. D(C 0,C 9,C 6,C 7) -136.76 -0.000004 -0.05 -136.81 112. D(C 0,C 9,C 6,C 3) -12.72 0.000007 0.01 -12.71 113. D(H 23,C 9,C 0,H 10) -0.89 -0.000006 -0.00 -0.90 114. D(H 23,C 9,C 0,C 1) 178.22 -0.000029 0.08 178.30 115. D(C 6,C 9,C 0,H 10) 178.14 -0.000026 0.02 178.15 116. D(C 6,C 9,C 0,C 1) -2.75 -0.000048 0.10 -2.65 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.954 %) Internal coordinates : 0.000 s ( 1.236 %) B/P matrices and projection : 0.002 s (36.397 %) Hessian update/contruction : 0.000 s ( 5.680 %) Making the step : 0.001 s (15.196 %) Converting the step to Cartesian: 0.000 s ( 1.539 %) Storing new data : 0.000 s ( 0.455 %) Checking convergence : 0.000 s ( 0.542 %) Final printing : 0.002 s (37.958 %) Total time : 0.005 s Time for energy+gradient : 4.836 s Time for complete geometry iter : 5.452 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.007982 2.314968 0.278886 C -0.460355 2.470400 0.568155 C -1.287339 1.337755 -0.049803 C -0.643837 -0.041348 0.204279 C -1.521466 -1.158668 -0.287170 C -2.060093 -2.125398 0.474222 C 0.769408 -0.101249 -0.446796 C 1.548130 -1.296810 0.046272 C 1.993306 -2.306569 -0.719320 C 1.548915 1.176123 -0.197430 H 1.660482 3.187009 0.457623 H -0.815269 3.455773 0.194806 H -0.619809 2.507668 1.671698 H -1.370225 1.494121 -1.148469 H -2.321868 1.344537 0.350020 H -0.508859 -0.156774 1.304497 H -1.728223 -1.152742 -1.375016 H -1.872108 -2.169354 1.560337 H -2.702505 -2.909511 0.044077 H 0.637048 -0.219483 -1.549603 H 1.756750 -1.306112 1.132694 H 1.801134 -2.328704 -1.805394 H 2.559481 -3.149000 -0.292390 H 2.629319 1.133370 -0.416177 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.904810 4.374656 0.527018 1 C 6.0000 0 12.011 -0.869945 4.668379 1.073658 2 C 6.0000 0 12.011 -2.432718 2.527990 -0.094114 3 C 6.0000 0 12.011 -1.216675 -0.078137 0.386031 4 C 6.0000 0 12.011 -2.875154 -2.189566 -0.542672 5 C 6.0000 0 12.011 -3.893012 -4.016420 0.896149 6 C 6.0000 0 12.011 1.453971 -0.191333 -0.844323 7 C 6.0000 0 12.011 2.925541 -2.450616 0.087442 8 C 6.0000 0 12.011 3.766803 -4.358784 -1.359318 9 C 6.0000 0 12.011 2.927025 2.222551 -0.373088 10 H 1.0000 0 1.008 3.137856 6.022575 0.864781 11 H 1.0000 0 1.008 -1.540634 6.530464 0.368130 12 H 1.0000 0 1.008 -1.171270 4.738807 3.159052 13 H 1.0000 0 1.008 -2.589349 2.823479 -2.170291 14 H 1.0000 0 1.008 -4.387695 2.540806 0.661442 15 H 1.0000 0 1.008 -0.961604 -0.296259 2.465142 16 H 1.0000 0 1.008 -3.265869 -2.178367 -2.598403 17 H 1.0000 0 1.008 -3.537771 -4.099485 2.948610 18 H 1.0000 0 1.008 -5.106994 -5.498180 0.083293 19 H 1.0000 0 1.008 1.203847 -0.414763 -2.928325 20 H 1.0000 0 1.008 3.319776 -2.468193 2.140481 21 H 1.0000 0 1.008 3.403650 -4.400613 -3.411700 22 H 1.0000 0 1.008 4.836719 -5.950748 -0.552538 23 H 1.0000 0 1.008 4.968693 2.141759 -0.786461 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504609845536 0.00000000 0.00000000 C 2 1 0 1.532533650959 111.88463814 0.00000000 C 3 2 1 1.542912013068 111.66262553 45.42351733 C 4 3 2 1.503382520705 111.53035764 174.56000738 C 5 4 3 1.343280387967 125.70823482 241.95138466 C 4 3 2 1.557160286593 110.12401577 298.74969153 C 7 4 3 1.509599078560 111.22740176 166.83763004 C 8 7 4 1.343104028447 125.46544325 118.13447196 C 1 2 3 1.347758628454 123.15580187 346.15619869 H 1 2 3 1.103701695270 117.65746078 165.36417337 H 2 1 3 1.111896051844 109.78521630 237.16073225 H 2 1 3 1.115626254891 109.45743617 122.53714304 H 3 2 1 1.112828198462 109.53841186 285.06288526 H 3 2 1 1.109123817651 110.69846863 167.80432905 H 4 3 2 1.114460312962 107.79788981 55.61731312 H 5 4 3 1.107335775800 115.22433836 61.55460724 H 6 5 4 1.103140038858 121.22589762 359.17052729 H 6 5 4 1.101158990393 121.66714203 179.47358618 H 7 4 3 1.116996351710 108.01901977 284.51704029 H 8 7 4 1.106309393282 115.13068848 297.74684840 H 9 8 7 1.103166385178 121.23375038 359.49695724 H 9 8 7 1.101141498848 121.64087935 179.83422254 H 10 1 2 1.103155563474 119.72955381 178.29970574 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.843300546465 0.00000000 0.00000000 C 2 1 0 2.896068891331 111.88463814 0.00000000 C 3 2 1 2.915681153436 111.66262553 45.42351733 C 4 3 2 2.840981238656 111.53035764 174.56000738 C 5 4 3 2.538432054325 125.70823482 241.95138466 C 4 3 2 2.942606488279 110.12401577 298.74969153 C 7 4 3 2.852728830498 111.22740176 166.83763004 C 8 7 4 2.538098783131 125.46544325 118.13447196 C 1 2 3 2.546894702407 123.15580187 346.15619869 H 1 2 3 2.085693937606 117.65746078 165.36417337 H 2 1 3 2.101179027373 109.78521630 237.16073225 H 2 1 3 2.108228089557 109.45743617 122.53714304 H 3 2 1 2.102940529199 109.53841186 285.06288526 H 3 2 1 2.095940263970 110.69846863 167.80432905 H 4 3 2 2.106024778622 107.79788981 55.61731312 H 5 4 3 2.092561354555 115.22433836 61.55460724 H 6 5 4 2.084632560805 121.22589762 359.17052729 H 6 5 4 2.080888921748 121.66714203 179.47358618 H 7 4 3 2.110817197320 108.01901977 284.51704029 H 8 7 4 2.090621772688 115.13068848 297.74684840 H 9 8 7 2.084682348134 121.23375038 359.49695724 H 9 8 7 2.080855867518 121.64087935 179.83422254 H 10 1 2 2.084661898078 119.72955381 178.29970574 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4838 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12117 la=0 lb=0: 1599 shell pairs la=1 lb=0: 1811 shell pairs la=1 lb=1: 541 shell pairs la=2 lb=0: 528 shell pairs la=2 lb=1: 309 shell pairs la=2 lb=2: 50 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.80 MB left = 4086.20 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.575669860744 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.298e-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 ... 104589 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6162187889490269 0.00e+00 3.05e-04 3.35e-03 4.58e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -388.6162950083321448 -7.62e-05 1.70e-04 1.24e-03 4.52e-04 0.1 3 -388.6163039261888343 -8.92e-06 2.58e-05 2.15e-04 3.66e-05 0.1 4 -388.6163039007362840 2.55e-08 1.30e-05 1.48e-04 6.37e-05 0.1 5 -388.6163039804786195 -7.97e-08 1.23e-05 1.19e-04 2.47e-05 0.1 6 -388.6163039689292873 1.15e-08 5.97e-06 5.24e-05 1.75e-05 0.1 7 -388.6163039876137191 -1.87e-08 4.78e-06 5.35e-05 4.53e-06 0.1 8 -388.6163039891700919 -1.56e-09 2.34e-06 2.20e-05 6.05e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61630399101170 Eh -10574.78724 eV Components: Nuclear Repulsion : 506.57566986074391 Eh 13784.62477 eV Electronic Energy : -895.19197385175562 Eh -24359.41202 eV One Electron Energy: -1527.37824243186606 Eh -41562.07495 eV Two Electron Energy: 632.18626858011044 Eh 17202.66293 eV Virial components: Potential Energy : -772.47638129262168 Eh -21020.15098 eV Kinetic Energy : 383.86007730161003 Eh 10445.36374 eV Virial Ratio : 2.01239052188713 DFT components: N(Alpha) : 37.000068159761 electrons N(Beta) : 37.000068159761 electrons N(Total) : 74.000136319523 electrons E(X) : -56.309247142905 Eh E(C) : -2.426937820361 Eh E(XC) : -58.736184963266 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.5564e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2012e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3418e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9528e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.0523e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3510e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024758411 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.641062402440 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000232582 0.000498053 0.000070726 2 C : -0.000140194 0.000465167 0.000149096 3 C : -0.000358129 0.000323314 -0.000040830 4 C : -0.000222564 -0.000008334 0.000058833 5 C : -0.000522740 -0.000294794 -0.000078064 6 C : -0.000486848 -0.000428551 0.000148821 7 C : 0.000232762 -0.000036187 -0.000143939 8 C : 0.000492750 -0.000341967 0.000028316 9 C : 0.000442422 -0.000459084 -0.000155127 10 C : 0.000431930 0.000299131 -0.000057101 11 H : 0.000074990 0.000105350 0.000020172 12 H : -0.000037661 0.000113161 0.000015320 13 H : -0.000034520 0.000117082 0.000074020 14 H : -0.000102009 0.000090986 -0.000052289 15 H : -0.000123937 0.000090130 0.000015966 16 H : -0.000067734 -0.000029347 0.000063009 17 H : -0.000134332 -0.000084138 -0.000067166 18 H : -0.000097746 -0.000103380 0.000061221 19 H : -0.000066451 -0.000073726 0.000009796 20 H : 0.000072604 -0.000029845 -0.000091231 21 H : 0.000130508 -0.000105244 0.000064054 22 H : 0.000087975 -0.000107781 -0.000062459 23 H : 0.000059936 -0.000080095 -0.000009183 24 H : 0.000136408 0.000080099 -0.000021961 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 ... 0.0017562171 RMS gradient ... 0.0002069722 MAX gradient ... 0.0005227395 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000047550 -0.000057223 -0.000049115 2 C : -0.000031103 0.000239424 0.000034581 3 C : -0.000273164 0.000051414 0.000013437 4 C : 0.000118410 -0.000211676 -0.000394515 5 C : 0.000055720 0.000017618 0.000137545 6 C : -0.000132066 -0.000115477 0.000089136 7 C : 0.000010593 0.000159636 0.000180380 8 C : 0.000005127 -0.000054182 -0.000033935 9 C : 0.000111522 -0.000145387 -0.000055056 10 C : -0.000023218 0.000012530 0.000014984 11 H : 0.000003162 0.000037030 0.000011229 12 H : 0.000018021 -0.000015238 0.000021178 13 H : 0.000014208 -0.000037918 0.000013038 14 H : 0.000075964 -0.000031841 -0.000010626 15 H : 0.000033533 0.000014053 0.000018860 16 H : 0.000000962 -0.000010813 0.000053452 17 H : 0.000043757 0.000006982 -0.000035906 18 H : 0.000058797 0.000073371 0.000005045 19 H : 0.000003453 0.000023592 -0.000068146 20 H : -0.000089172 -0.000034526 -0.000017721 21 H : -0.000010356 -0.000016312 0.000008695 22 H : -0.000050139 0.000085709 0.000001849 23 H : 0.000007741 0.000024333 0.000051141 24 H : 0.000000697 -0.000015098 0.000010467 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000605091 -0.0000798231 0.0002219311 Norm of the Cartesian gradient ... 0.0007594432 RMS gradient ... 0.0000895012 MAX gradient ... 0.0003945153 ------- TIMINGS ------- Total SCF gradient time .... 0.805 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.046 sec ( 5.7%) RI-J Coulomb gradient .... 0.189 sec ( 23.5%) XC gradient .... 0.536 sec ( 66.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.641062402 Eh Current gradient norm .... 0.000759443 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 .... 0.999735117 Lowest eigenvalues of augmented Hessian: -0.000002790 0.002815116 0.003757545 0.016578263 0.018472274 Length of the computed step .... 0.023021221 The final length of the internal step .... 0.023021221 Converting the step to Cartesian space: Initial RMS(Int)= 0.0021374667 Transforming coordinates: Iter 0: RMS(Cart)= 0.0062769102 RMS(Int)= 0.0021376666 done Storing new coordinates .... done The predicted energy change is .... -0.000001396 Previously predicted energy change .... -0.000003280 Actually observed energy change .... -0.000004341 Ratio of predicted to observed change .... 1.323550762 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000043411 0.0000050000 YES RMS gradient 0.0000428015 0.0001000000 YES MAX gradient 0.0001878023 0.0003000000 YES RMS step 0.0021374667 0.0020000000 NO MAX step 0.0097064911 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.04 Max(Dihed) 0.56 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5046 0.000048 -0.0002 1.5044 2. B(C 2,C 1) 1.5325 0.000155 -0.0003 1.5323 3. B(C 3,C 2) 1.5429 0.000188 -0.0005 1.5424 4. B(C 4,C 3) 1.5034 -0.000067 0.0000 1.5034 5. B(C 5,C 4) 1.3433 0.000057 -0.0001 1.3432 6. B(C 6,C 3) 1.5572 -0.000082 0.0001 1.5573 7. B(C 7,C 6) 1.5096 0.000109 -0.0002 1.5094 8. B(C 8,C 7) 1.3431 0.000053 -0.0001 1.3430 9. B(C 9,C 6) 1.5171 0.000012 -0.0001 1.5169 10. B(C 9,C 0) 1.3478 0.000006 -0.0000 1.3477 11. B(H 10,C 0) 1.1037 0.000033 -0.0001 1.1036 12. B(H 11,C 1) 1.1119 -0.000026 0.0000 1.1119 13. B(H 12,C 1) 1.1156 0.000009 0.0000 1.1156 14. B(H 13,C 2) 1.1128 0.000000 0.0000 1.1128 15. B(H 14,C 2) 1.1091 -0.000025 0.0000 1.1092 16. B(H 15,C 3) 1.1145 0.000054 -0.0000 1.1144 17. B(H 16,C 4) 1.1073 0.000026 -0.0000 1.1073 18. B(H 17,C 5) 1.1031 0.000013 -0.0000 1.1031 19. B(H 18,C 5) 1.1012 0.000007 -0.0000 1.1011 20. B(H 19,C 6) 1.1170 0.000032 -0.0000 1.1170 21. B(H 20,C 7) 1.1063 0.000006 -0.0000 1.1063 22. B(H 21,C 8) 1.1032 0.000006 -0.0000 1.1032 23. B(H 22,C 8) 1.1011 0.000005 -0.0000 1.1011 24. B(H 23,C 9) 1.1032 0.000000 0.0000 1.1032 25. A(C 1,C 0,H 10) 117.66 -0.000025 0.01 117.67 26. A(C 9,C 0,H 10) 119.18 0.000012 0.00 119.18 27. A(C 1,C 0,C 9) 123.16 0.000013 -0.01 123.14 28. A(C 2,C 1,H 12) 110.27 -0.000002 0.03 110.30 29. A(C 0,C 1,H 12) 109.46 0.000002 -0.01 109.44 30. A(H 11,C 1,H 12) 104.89 0.000011 -0.03 104.86 31. A(C 2,C 1,H 11) 110.32 0.000034 -0.02 110.30 32. A(C 0,C 1,H 11) 109.79 0.000017 0.04 109.83 33. A(C 0,C 1,C 2) 111.88 -0.000057 -0.01 111.88 34. A(H 13,C 2,H 14) 106.59 0.000040 -0.00 106.59 35. A(C 3,C 2,H 14) 109.58 0.000014 0.01 109.59 36. A(C 1,C 2,H 14) 110.70 -0.000027 -0.02 110.67 37. A(C 1,C 2,C 3) 111.66 0.000010 0.01 111.67 38. A(C 1,C 2,H 13) 109.54 0.000008 -0.02 109.52 39. A(C 3,C 2,H 13) 108.62 -0.000044 0.03 108.65 40. A(C 6,C 3,H 15) 107.39 -0.000001 -0.00 107.39 41. A(C 4,C 3,H 15) 108.45 -0.000041 -0.00 108.44 42. A(C 4,C 3,C 6) 111.38 0.000048 -0.02 111.36 43. A(C 2,C 3,C 4) 111.53 0.000014 -0.01 111.52 44. A(C 2,C 3,C 6) 110.12 -0.000003 0.01 110.14 45. A(C 2,C 3,H 15) 107.80 -0.000021 0.02 107.82 46. A(C 5,C 4,H 16) 119.07 0.000029 -0.01 119.05 47. A(C 3,C 4,H 16) 115.22 -0.000041 -0.00 115.22 48. A(C 3,C 4,C 5) 125.71 0.000012 0.02 125.73 49. A(C 4,C 5,H 18) 121.67 -0.000033 0.01 121.68 50. A(C 4,C 5,H 17) 121.23 -0.000082 0.00 121.23 51. A(H 17,C 5,H 18) 117.11 0.000114 -0.01 117.09 52. A(C 3,C 6,C 7) 111.23 0.000041 -0.01 111.22 53. A(C 7,C 6,C 9) 110.37 -0.000008 -0.00 110.37 54. A(C 3,C 6,C 9) 111.42 0.000013 0.00 111.42 55. A(C 9,C 6,H 19) 108.20 0.000046 0.01 108.21 56. A(C 7,C 6,H 19) 107.44 -0.000020 0.00 107.45 57. A(C 3,C 6,H 19) 108.02 -0.000074 -0.00 108.02 58. A(C 8,C 7,H 20) 119.40 -0.000010 0.01 119.41 59. A(C 6,C 7,H 20) 115.13 0.000009 -0.01 115.12 60. A(C 6,C 7,C 8) 125.47 0.000001 0.00 125.47 61. A(H 21,C 8,H 22) 117.12 0.000107 -0.02 117.11 62. A(C 7,C 8,H 22) 121.64 -0.000008 0.00 121.64 63. A(C 7,C 8,H 21) 121.23 -0.000099 0.01 121.25 64. A(C 0,C 9,C 6) 124.29 0.000051 0.01 124.30 65. A(C 6,C 9,H 23) 115.98 -0.000040 -0.01 115.97 66. A(C 0,C 9,H 23) 119.73 -0.000011 -0.00 119.73 67. D(H 11,C 1,C 0,C 9) -136.68 -0.000008 -0.07 -136.75 68. D(H 12,C 1,C 0,C 9) 108.69 -0.000032 -0.05 108.65 69. D(H 11,C 1,C 0,H 10) 42.52 -0.000015 -0.04 42.48 70. D(C 2,C 1,C 0,H 10) 165.36 0.000001 -0.05 165.32 71. D(C 2,C 1,C 0,C 9) -13.84 0.000008 -0.07 -13.91 72. D(C 3,C 2,C 1,H 11) 167.96 -0.000028 0.09 168.04 73. D(H 13,C 2,C 1,H 12) 162.99 0.000046 0.03 163.01 74. D(H 13,C 2,C 1,H 11) 47.60 0.000015 0.06 47.65 75. D(H 13,C 2,C 1,C 0) -74.94 0.000009 0.02 -74.92 76. D(C 3,C 2,C 1,C 0) 45.42 -0.000034 0.05 45.48 77. D(C 3,C 2,C 1,H 12) -76.65 0.000004 0.06 -76.59 78. D(C 6,C 3,C 2,C 1) -61.25 0.000024 0.02 -61.23 79. D(C 4,C 3,C 2,H 14) 51.54 -0.000028 0.06 51.60 80. D(C 4,C 3,C 2,H 13) -64.54 -0.000059 0.04 -64.50 81. D(C 6,C 3,C 2,H 14) 175.73 0.000041 0.04 175.77 82. D(C 6,C 3,C 2,H 13) 59.65 0.000011 0.02 59.67 83. D(C 4,C 3,C 2,C 1) 174.56 -0.000046 0.04 174.60 84. D(H 16,C 4,C 3,C 6) -61.93 0.000014 -0.49 -62.41 85. D(H 16,C 4,C 3,C 2) 61.55 0.000056 -0.49 61.06 86. D(C 5,C 4,C 3,H 15) 0.51 0.000021 -0.53 -0.03 87. D(C 5,C 4,C 3,C 6) 118.47 0.000022 -0.55 117.92 88. D(C 5,C 4,C 3,C 2) -118.05 0.000064 -0.56 -118.60 89. D(H 18,C 5,C 4,H 16) -0.12 0.000002 -0.01 -0.12 90. D(H 18,C 5,C 4,C 3) 179.47 -0.000007 0.06 179.53 91. D(H 17,C 5,C 4,H 16) 179.58 0.000002 0.00 179.58 92. D(H 17,C 5,C 4,C 3) -0.83 -0.000007 0.07 -0.76 93. D(C 9,C 6,C 3,C 2) 43.23 -0.000033 -0.07 43.16 94. D(C 7,C 6,C 3,H 15) 49.72 0.000023 -0.11 49.61 95. D(C 7,C 6,C 3,C 4) -68.89 0.000046 -0.09 -68.97 96. D(C 9,C 6,C 3,C 4) 167.50 0.000017 -0.08 167.42 97. D(C 7,C 6,C 3,C 2) 166.84 -0.000005 -0.07 166.76 98. D(C 9,C 6,C 3,H 15) -73.89 -0.000006 -0.10 -73.99 99. D(H 20,C 7,C 6,C 9) 61.95 0.000031 -0.21 61.75 100. D(H 20,C 7,C 6,C 3) -62.25 -0.000010 -0.20 -62.45 101. D(C 8,C 7,C 6,H 19) 0.11 0.000065 -0.21 -0.11 102. D(C 8,C 7,C 6,C 9) -117.66 0.000026 -0.23 -117.89 103. D(C 8,C 7,C 6,C 3) 118.13 -0.000014 -0.22 117.91 104. D(H 22,C 8,C 7,H 20) 0.24 -0.000009 0.01 0.24 105. D(H 22,C 8,C 7,C 6) 179.83 -0.000004 0.03 179.86 106. D(H 21,C 8,C 7,H 20) 179.90 -0.000006 -0.00 179.90 107. D(H 21,C 8,C 7,C 6) -0.50 -0.000001 0.02 -0.49 108. D(H 23,C 9,C 6,C 7) 42.27 -0.000048 0.07 42.34 109. D(H 23,C 9,C 6,C 3) 166.37 0.000008 0.06 166.43 110. D(C 0,C 9,C 6,H 19) 105.89 -0.000041 0.06 105.94 111. D(C 0,C 9,C 6,C 7) -136.81 -0.000042 0.06 -136.75 112. D(C 0,C 9,C 6,C 3) -12.72 0.000014 0.05 -12.67 113. D(H 23,C 9,C 0,H 10) -0.90 -0.000003 -0.00 -0.90 114. D(H 23,C 9,C 0,C 1) 178.30 -0.000010 0.02 178.32 115. D(C 6,C 9,C 0,H 10) 178.15 -0.000009 0.01 178.16 116. D(C 6,C 9,C 0,C 1) -2.65 -0.000016 0.03 -2.62 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.506 %) Internal coordinates : 0.000 s ( 0.527 %) B/P matrices and projection : 0.001 s (18.186 %) Hessian update/contruction : 0.000 s ( 5.286 %) Making the step : 0.001 s (14.338 %) Converting the step to Cartesian: 0.000 s ( 1.296 %) Storing new data : 0.000 s ( 0.446 %) Checking convergence : 0.000 s ( 0.446 %) Final printing : 0.003 s (58.931 %) Total time : 0.005 s Time for energy+gradient : 4.982 s Time for complete geometry iter : 5.634 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.008199 2.315763 0.277905 C -0.459763 2.471180 0.568250 C -1.287079 1.339093 -0.049649 C -0.644571 -0.039929 0.204186 C -1.522598 -1.156552 -0.288262 C -2.053805 -2.129430 0.470368 C 0.768969 -0.100721 -0.446480 C 1.547064 -1.295836 0.048126 C 1.988659 -2.308611 -0.715418 C 1.548626 1.176568 -0.198096 H 1.660927 3.187728 0.455795 H -0.815587 3.456644 0.195862 H -0.618101 2.508270 1.671984 H -1.370144 1.496145 -1.148213 H -2.321552 1.346713 0.350440 H -0.510020 -0.156215 1.304331 H -1.735631 -1.145098 -1.374842 H -1.859614 -2.179163 1.555121 H -2.696229 -2.913083 0.039480 H 0.636878 -0.220162 -1.549182 H 1.758183 -1.302102 1.134087 H 1.793987 -2.333932 -1.800962 H 2.554303 -3.150789 -0.287330 H 2.628898 1.133521 -0.417503 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.905219 4.376159 0.525165 1 C 6.0000 0 12.011 -0.868826 4.669853 1.073838 2 C 6.0000 0 12.011 -2.432227 2.530519 -0.093823 3 C 6.0000 0 12.011 -1.218063 -0.075454 0.385856 4 C 6.0000 0 12.011 -2.877293 -2.185567 -0.544736 5 C 6.0000 0 12.011 -3.881129 -4.024040 0.888868 6 C 6.0000 0 12.011 1.453141 -0.190334 -0.843725 7 C 6.0000 0 12.011 2.923528 -2.448775 0.090945 8 C 6.0000 0 12.011 3.758020 -4.362643 -1.351944 9 C 6.0000 0 12.011 2.926478 2.223392 -0.374347 10 H 1.0000 0 1.008 3.138698 6.023932 0.861327 11 H 1.0000 0 1.008 -1.541235 6.532110 0.370125 12 H 1.0000 0 1.008 -1.168041 4.739943 3.159592 13 H 1.0000 0 1.008 -2.589197 2.827304 -2.169807 14 H 1.0000 0 1.008 -4.387097 2.544920 0.662236 15 H 1.0000 0 1.008 -0.963799 -0.295204 2.464829 16 H 1.0000 0 1.008 -3.279868 -2.163921 -2.598075 17 H 1.0000 0 1.008 -3.514162 -4.118021 2.938752 18 H 1.0000 0 1.008 -5.095134 -5.504930 0.074606 19 H 1.0000 0 1.008 1.203524 -0.416046 -2.927530 20 H 1.0000 0 1.008 3.322484 -2.460617 2.143113 21 H 1.0000 0 1.008 3.390145 -4.410492 -3.403326 22 H 1.0000 0 1.008 4.826934 -5.954128 -0.542974 23 H 1.0000 0 1.008 4.967897 2.142044 -0.788967 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504448476690 0.00000000 0.00000000 C 2 1 0 1.532276790516 111.88115447 0.00000000 C 3 2 1 1.542384766874 111.67195964 45.47613012 C 4 3 2 1.503424419552 111.52239837 174.59642033 C 5 4 3 1.343202240588 125.72661452 241.39499007 C 4 3 2 1.557291664191 110.13635361 298.76646867 C 7 4 3 1.509426336779 111.21718712 166.76385982 C 8 7 4 1.343026493899 125.46985107 117.91441145 C 1 2 3 1.347740508935 123.14387984 346.08683611 H 1 2 3 1.103639806638 117.66899294 165.31631199 H 2 1 3 1.111945699279 109.82580162 237.16317694 H 2 1 3 1.115649586007 109.44161863 122.55945366 H 3 2 1 1.112837157731 109.51882658 285.08496637 H 3 2 1 1.109172091437 110.67272301 167.85853672 H 4 3 2 1.114426149898 107.82155512 55.64958596 H 5 4 3 1.107325948104 115.21954423 61.06379621 H 6 5 4 1.103118859046 121.22655646 359.24074721 H 6 5 4 1.101129111978 121.68089582 179.53352821 H 7 4 3 1.116989775551 108.01757889 284.43753608 H 8 7 4 1.106309282850 115.11953393 297.54508712 H 9 8 7 1.103152142780 121.24749047 359.51479425 H 9 8 7 1.101125274622 121.64397304 179.85946358 H 10 1 2 1.103168320102 119.72864110 178.31695234 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842995603538 0.00000000 0.00000000 C 2 1 0 2.895583495439 111.88115447 0.00000000 C 3 2 1 2.914684802523 111.67195964 45.47613012 C 4 3 2 2.841060416003 111.52239837 174.59642033 C 5 4 3 2.538284377180 125.72661452 241.39499007 C 4 3 2 2.942854755959 110.13635361 298.76646867 C 7 4 3 2.852402395841 111.21718712 166.76385982 C 8 7 4 2.537952264069 125.46985107 117.91441145 C 1 2 3 2.546860461479 123.14387984 346.08683611 H 1 2 3 2.085576985039 117.66899294 165.31631199 H 2 1 3 2.101272847428 109.82580162 237.16317694 H 2 1 3 2.108272178976 109.44161863 122.55945366 H 3 2 1 2.102957459764 109.51882658 285.08496637 H 3 2 1 2.096031488204 110.67272301 167.85853672 H 4 3 2 2.105960219788 107.82155512 55.64958596 H 5 4 3 2.092542782901 115.21954423 61.06379621 H 6 5 4 2.084592536761 121.22655646 359.24074721 H 6 5 4 2.080832459726 121.68089582 179.53352821 H 7 4 3 2.110804770181 108.01757889 284.43753608 H 8 7 4 2.090621564002 115.11953393 297.54508712 H 9 8 7 2.084655433903 121.24749047 359.51479425 H 9 8 7 2.080825208174 121.64397304 179.85946358 H 10 1 2 2.084686004611 119.72864110 178.31695234 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4839 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12117 la=0 lb=0: 1599 shell pairs la=1 lb=0: 1811 shell pairs la=1 lb=1: 541 shell pairs la=2 lb=0: 528 shell pairs la=2 lb=1: 310 shell pairs la=2 lb=2: 50 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.80 MB left = 4086.20 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.642523409681 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.297e-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 ... 104585 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6162488240150878 0.00e+00 2.27e-04 2.53e-03 3.46e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6162934569628078 -4.46e-05 1.26e-04 9.30e-04 3.40e-04 0.1 3 -388.6162985968579733 -5.14e-06 2.44e-05 1.86e-04 4.98e-05 0.1 4 -388.6162984845681194 1.12e-07 1.53e-05 1.52e-04 1.39e-04 0.1 5 -388.6162986450991639 -1.61e-07 1.01e-05 8.54e-05 1.99e-05 0.1 6 -388.6162986283135297 1.68e-08 5.59e-06 5.86e-05 1.68e-05 0.1 7 -388.6162986506943753 -2.24e-08 4.02e-06 3.85e-05 6.88e-06 0.1 8 -388.6162986453357462 5.36e-09 2.23e-06 2.76e-05 1.40e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61629865451516 Eh -10574.78710 eV Components: Nuclear Repulsion : 506.64252340968096 Eh 13786.44395 eV Electronic Energy : -895.25882206419612 Eh -24361.23105 eV One Electron Energy: -1527.51182144816312 Eh -41565.70982 eV Two Electron Energy: 632.25299938396699 Eh 17204.47877 eV Virial components: Potential Energy : -772.47860761537027 Eh -21020.21156 eV Kinetic Energy : 383.86230896085505 Eh 10445.42446 eV Virial Ratio : 2.01238462225304 DFT components: N(Alpha) : 37.000066466629 electrons N(Beta) : 37.000066466629 electrons N(Total) : 74.000132933259 electrons E(X) : -56.309773461397 Eh E(C) : -2.426990541364 Eh E(XC) : -58.736764002761 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.3586e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7648e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2346e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.2154e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4013e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9146e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024765738 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.641064392190 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000232727 0.000498062 0.000070387 2 C : -0.000140123 0.000465160 0.000149248 3 C : -0.000358437 0.000323286 -0.000040570 4 C : -0.000222951 -0.000007791 0.000058875 5 C : -0.000523477 -0.000294041 -0.000078308 6 C : -0.000487946 -0.000429374 0.000148629 7 C : 0.000233030 -0.000035795 -0.000143948 8 C : 0.000493403 -0.000341590 0.000028637 9 C : 0.000443479 -0.000459709 -0.000154898 10 C : 0.000432231 0.000298984 -0.000057555 11 H : 0.000075034 0.000105361 0.000020083 12 H : -0.000037654 0.000113156 0.000015363 13 H : -0.000034476 0.000117060 0.000074058 14 H : -0.000101971 0.000090947 -0.000052152 15 H : -0.000123993 0.000090010 0.000016135 16 H : -0.000067925 -0.000029203 0.000063084 17 H : -0.000134312 -0.000083802 -0.000067198 18 H : -0.000098161 -0.000103674 0.000061309 19 H : -0.000066590 -0.000073926 0.000009675 20 H : 0.000072717 -0.000029797 -0.000091298 21 H : 0.000130648 -0.000105061 0.000064175 22 H : 0.000088186 -0.000108003 -0.000062487 23 H : 0.000060090 -0.000080255 -0.000009091 24 H : 0.000136471 0.000079993 -0.000022155 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 ... 0.0017576312 RMS gradient ... 0.0002071388 MAX gradient ... 0.0005234766 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000008372 -0.000051973 -0.000035030 2 C : 0.000005800 0.000067887 -0.000028479 3 C : -0.000107517 -0.000082984 -0.000026755 4 C : 0.000128555 0.000002130 -0.000367144 5 C : 0.000023914 -0.000002492 0.000198112 6 C : -0.000097283 -0.000094304 -0.000004009 7 C : 0.000074536 0.000155899 0.000220306 8 C : -0.000017902 -0.000065200 -0.000092525 9 C : 0.000069787 -0.000061946 -0.000014529 10 C : -0.000085417 -0.000025913 0.000055733 11 H : -0.000018405 0.000008005 0.000001554 12 H : -0.000053919 -0.000009469 0.000033293 13 H : 0.000040490 0.000003940 0.000017297 14 H : 0.000066675 0.000009352 -0.000007427 15 H : 0.000029119 0.000038465 0.000043577 16 H : -0.000016457 -0.000020260 0.000039049 17 H : 0.000021920 0.000003617 -0.000018018 18 H : 0.000048671 0.000068702 -0.000010164 19 H : 0.000012402 0.000028956 -0.000037720 20 H : -0.000087378 -0.000044591 -0.000017137 21 H : -0.000011432 0.000004543 0.000005202 22 H : -0.000035520 0.000062094 0.000005569 23 H : -0.000001800 0.000027920 0.000032442 24 H : 0.000002789 -0.000022378 0.000006803 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000707456 -0.0000825909 0.0002236516 Norm of the Cartesian gradient ... 0.0006286526 RMS gradient ... 0.0000740874 MAX gradient ... 0.0003671443 ------- TIMINGS ------- Total SCF gradient time .... 0.839 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.043 sec ( 5.1%) RI-J Coulomb gradient .... 0.181 sec ( 21.5%) XC gradient .... 0.569 sec ( 67.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.641064392 Eh Current gradient norm .... 0.000628653 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 .... 0.999766172 Lowest eigenvalues of augmented Hessian: -0.000001975 0.002151916 0.003555401 0.015456949 0.016906694 Length of the computed step .... 0.021629127 The final length of the internal step .... 0.021629127 Converting the step to Cartesian space: Initial RMS(Int)= 0.0020082140 Transforming coordinates: Iter 0: RMS(Cart)= 0.0062162735 RMS(Int)= 0.0020084034 done Storing new coordinates .... done The predicted energy change is .... -0.000000988 Previously predicted energy change .... -0.000001396 Actually observed energy change .... -0.000001990 Ratio of predicted to observed change .... 1.425539900 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000019897 0.0000050000 YES RMS gradient 0.0000334315 0.0001000000 YES MAX gradient 0.0001315282 0.0003000000 YES RMS step 0.0020082140 0.0020000000 NO MAX step 0.0089249119 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.04 Max(Dihed) 0.51 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5044 -0.000025 -0.0001 1.5043 2. B(C 2,C 1) 1.5323 0.000020 -0.0002 1.5320 3. B(C 3,C 2) 1.5424 -0.000001 -0.0003 1.5420 4. B(C 4,C 3) 1.5034 -0.000055 0.0001 1.5035 5. B(C 5,C 4) 1.3432 -0.000017 -0.0000 1.3432 6. B(C 6,C 3) 1.5573 -0.000132 0.0003 1.5576 7. B(C 7,C 6) 1.5094 0.000008 -0.0001 1.5093 8. B(C 8,C 7) 1.3430 -0.000022 -0.0000 1.3430 9. B(C 9,C 6) 1.5169 -0.000078 0.0000 1.5169 10. B(C 9,C 0) 1.3477 -0.000033 0.0000 1.3477 11. B(H 10,C 0) 1.1036 -0.000004 -0.0000 1.1036 12. B(H 11,C 1) 1.1119 -0.000002 0.0000 1.1120 13. B(H 12,C 1) 1.1156 0.000011 0.0000 1.1157 14. B(H 13,C 2) 1.1128 0.000004 0.0000 1.1128 15. B(H 14,C 2) 1.1092 -0.000012 0.0001 1.1092 16. B(H 15,C 3) 1.1144 0.000039 -0.0001 1.1143 17. B(H 16,C 4) 1.1073 0.000013 -0.0000 1.1073 18. B(H 17,C 5) 1.1031 -0.000003 -0.0000 1.1031 19. B(H 18,C 5) 1.1011 -0.000014 0.0000 1.1011 20. B(H 19,C 6) 1.1170 0.000032 -0.0001 1.1169 21. B(H 20,C 7) 1.1063 0.000002 -0.0000 1.1063 22. B(H 21,C 8) 1.1032 -0.000000 -0.0000 1.1031 23. B(H 22,C 8) 1.1011 -0.000010 0.0000 1.1011 24. B(H 23,C 9) 1.1032 0.000003 0.0000 1.1032 25. A(C 1,C 0,H 10) 117.67 -0.000017 0.01 117.68 26. A(C 9,C 0,H 10) 119.18 0.000017 -0.00 119.18 27. A(C 1,C 0,C 9) 123.14 -0.000000 -0.01 123.13 28. A(C 2,C 1,H 12) 110.30 0.000044 0.01 110.31 29. A(C 0,C 1,H 12) 109.44 -0.000035 0.01 109.45 30. A(H 11,C 1,H 12) 104.86 -0.000014 -0.01 104.84 31. A(C 2,C 1,H 11) 110.30 -0.000018 -0.01 110.29 32. A(C 0,C 1,H 11) 109.83 0.000066 0.01 109.83 33. A(C 0,C 1,C 2) 111.88 -0.000041 -0.00 111.88 34. A(H 13,C 2,H 14) 106.59 0.000036 -0.02 106.57 35. A(C 3,C 2,H 14) 109.59 0.000030 -0.00 109.59 36. A(C 1,C 2,H 14) 110.67 -0.000057 -0.00 110.67 37. A(C 1,C 2,C 3) 111.67 0.000011 0.01 111.68 38. A(C 1,C 2,H 13) 109.52 -0.000016 -0.00 109.51 39. A(C 3,C 2,H 13) 108.65 -0.000001 0.02 108.67 40. A(C 6,C 3,H 15) 107.39 0.000008 -0.00 107.39 41. A(C 4,C 3,H 15) 108.44 -0.000049 0.02 108.46 42. A(C 4,C 3,C 6) 111.36 0.000045 -0.04 111.32 43. A(C 2,C 3,C 4) 111.52 -0.000013 -0.01 111.51 44. A(C 2,C 3,C 6) 110.14 0.000020 0.01 110.14 45. A(C 2,C 3,H 15) 107.82 -0.000013 0.03 107.85 46. A(C 5,C 4,H 16) 119.05 -0.000005 -0.01 119.04 47. A(C 3,C 4,H 16) 115.22 -0.000040 0.00 115.22 48. A(C 3,C 4,C 5) 125.73 0.000045 0.00 125.73 49. A(C 4,C 5,H 18) 121.68 -0.000004 0.01 121.69 50. A(C 4,C 5,H 17) 121.23 -0.000087 0.02 121.25 51. A(H 17,C 5,H 18) 117.09 0.000091 -0.03 117.06 52. A(C 3,C 6,C 7) 111.22 0.000034 -0.03 111.19 53. A(C 7,C 6,C 9) 110.37 0.000008 -0.02 110.35 54. A(C 3,C 6,C 9) 111.42 -0.000001 0.01 111.43 55. A(C 9,C 6,H 19) 108.21 0.000057 -0.00 108.20 56. A(C 7,C 6,H 19) 107.44 -0.000033 0.01 107.46 57. A(C 3,C 6,H 19) 108.02 -0.000068 0.03 108.05 58. A(C 8,C 7,H 20) 119.41 0.000012 0.00 119.41 59. A(C 6,C 7,H 20) 115.12 -0.000007 -0.01 115.11 60. A(C 6,C 7,C 8) 125.47 -0.000005 0.00 125.47 61. A(H 21,C 8,H 22) 117.11 0.000078 -0.03 117.08 62. A(C 7,C 8,H 22) 121.64 -0.000006 0.00 121.65 63. A(C 7,C 8,H 21) 121.25 -0.000071 0.03 121.27 64. A(C 0,C 9,C 6) 124.30 0.000034 0.01 124.30 65. A(C 6,C 9,H 23) 115.97 -0.000039 -0.00 115.97 66. A(C 0,C 9,H 23) 119.73 0.000005 -0.00 119.72 67. D(H 11,C 1,C 0,C 9) -136.75 -0.000003 -0.02 -136.77 68. D(H 12,C 1,C 0,C 9) 108.65 -0.000003 -0.01 108.64 69. D(H 11,C 1,C 0,H 10) 42.48 0.000000 -0.04 42.44 70. D(C 2,C 1,C 0,H 10) 165.32 -0.000004 -0.04 165.27 71. D(C 2,C 1,C 0,C 9) -13.91 -0.000007 -0.03 -13.94 72. D(C 3,C 2,C 1,H 11) 168.04 0.000022 0.04 168.09 73. D(H 13,C 2,C 1,H 12) 163.01 0.000026 -0.00 163.01 74. D(H 13,C 2,C 1,H 11) 47.65 0.000027 0.01 47.67 75. D(H 13,C 2,C 1,C 0) -74.92 -0.000016 0.01 -74.90 76. D(C 3,C 2,C 1,C 0) 45.48 -0.000021 0.04 45.52 77. D(C 3,C 2,C 1,H 12) -76.59 0.000020 0.03 -76.57 78. D(C 6,C 3,C 2,C 1) -61.23 0.000012 0.02 -61.22 79. D(C 4,C 3,C 2,H 14) 51.60 -0.000007 0.07 51.66 80. D(C 4,C 3,C 2,H 13) -64.50 -0.000065 0.08 -64.42 81. D(C 6,C 3,C 2,H 14) 175.77 0.000056 0.01 175.78 82. D(C 6,C 3,C 2,H 13) 59.67 -0.000002 0.03 59.70 83. D(C 4,C 3,C 2,C 1) 174.60 -0.000051 0.07 174.67 84. D(H 16,C 4,C 3,C 6) -62.41 -0.000005 -0.42 -62.84 85. D(H 16,C 4,C 3,C 2) 61.06 0.000044 -0.45 60.61 86. D(C 5,C 4,C 3,H 15) -0.03 -0.000002 -0.47 -0.50 87. D(C 5,C 4,C 3,C 6) 117.92 0.000004 -0.48 117.43 88. D(C 5,C 4,C 3,C 2) -118.61 0.000053 -0.51 -119.12 89. D(H 18,C 5,C 4,H 16) -0.12 0.000002 -0.01 -0.13 90. D(H 18,C 5,C 4,C 3) 179.53 -0.000007 0.06 179.59 91. D(H 17,C 5,C 4,H 16) 179.58 0.000005 -0.00 179.58 92. D(H 17,C 5,C 4,C 3) -0.76 -0.000004 0.06 -0.70 93. D(C 9,C 6,C 3,C 2) 43.16 -0.000021 -0.07 43.09 94. D(C 7,C 6,C 3,H 15) 49.61 0.000014 -0.15 49.46 95. D(C 7,C 6,C 3,C 4) -68.97 0.000042 -0.15 -69.12 96. D(C 9,C 6,C 3,C 4) 167.42 0.000008 -0.11 167.31 97. D(C 7,C 6,C 3,C 2) 166.76 0.000013 -0.11 166.65 98. D(C 9,C 6,C 3,H 15) -73.99 -0.000020 -0.11 -74.11 99. D(H 20,C 7,C 6,C 9) 61.75 0.000017 -0.21 61.54 100. D(H 20,C 7,C 6,C 3) -62.45 -0.000011 -0.18 -62.64 101. D(C 8,C 7,C 6,H 19) -0.11 0.000067 -0.25 -0.35 102. D(C 8,C 7,C 6,C 9) -117.89 0.000013 -0.24 -118.12 103. D(C 8,C 7,C 6,C 3) 117.91 -0.000016 -0.21 117.70 104. D(H 22,C 8,C 7,H 20) 0.24 -0.000006 0.00 0.24 105. D(H 22,C 8,C 7,C 6) 179.86 -0.000001 0.03 179.89 106. D(H 21,C 8,C 7,H 20) 179.90 -0.000005 -0.00 179.89 107. D(H 21,C 8,C 7,C 6) -0.49 -0.000001 0.03 -0.46 108. D(H 23,C 9,C 6,C 7) 42.34 -0.000036 0.11 42.46 109. D(H 23,C 9,C 6,C 3) 166.43 0.000013 0.07 166.50 110. D(C 0,C 9,C 6,H 19) 105.94 -0.000042 0.12 106.06 111. D(C 0,C 9,C 6,C 7) -136.75 -0.000043 0.12 -136.62 112. D(C 0,C 9,C 6,C 3) -12.67 0.000006 0.08 -12.59 113. D(H 23,C 9,C 0,H 10) -0.90 -0.000001 -0.00 -0.90 114. D(H 23,C 9,C 0,C 1) 178.32 0.000002 -0.02 178.30 115. D(C 6,C 9,C 0,H 10) 178.16 0.000006 -0.01 178.15 116. D(C 6,C 9,C 0,C 1) -2.62 0.000009 -0.02 -2.65 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.344 %) Internal coordinates : 0.000 s ( 0.385 %) B/P matrices and projection : 0.001 s (16.903 %) Hessian update/contruction : 0.000 s ( 5.445 %) Making the step : 0.001 s (14.555 %) Converting the step to Cartesian: 0.000 s ( 1.356 %) Storing new data : 0.000 s ( 0.445 %) Checking convergence : 0.000 s ( 0.425 %) Final printing : 0.003 s (60.121 %) Total time : 0.005 s Time for energy+gradient : 5.023 s Time for complete geometry iter : 5.613 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.008542 2.316490 0.276992 C -0.459047 2.471929 0.568744 C -1.286988 1.340449 -0.048886 C -0.645341 -0.038696 0.204342 C -1.523653 -1.154538 -0.289646 C -2.048052 -2.133259 0.466124 C 0.768380 -0.100212 -0.446626 C 1.546200 -1.294524 0.049997 C 1.984236 -2.310663 -0.711055 C 1.548295 1.177187 -0.199538 H 1.661587 3.188364 0.453933 H -0.815253 3.457565 0.197066 H -0.616429 2.508847 1.672626 H -1.370780 1.498041 -1.147320 H -2.321355 1.348554 0.351603 H -0.510805 -0.156078 1.304283 H -1.742340 -1.137722 -1.375000 H -1.848351 -2.188885 1.549579 H -2.690413 -2.916451 0.034291 H 0.636767 -0.220940 -1.549180 H 1.759917 -1.297328 1.135459 H 1.787068 -2.339895 -1.796038 H 2.549515 -3.152334 -0.281484 H 2.628299 1.134101 -0.420267 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.905867 4.377532 0.523438 1 C 6.0000 0 12.011 -0.867474 4.671269 1.074771 2 C 6.0000 0 12.011 -2.432054 2.533082 -0.092381 3 C 6.0000 0 12.011 -1.219517 -0.073126 0.386151 4 C 6.0000 0 12.011 -2.879287 -2.181761 -0.547351 5 C 6.0000 0 12.011 -3.870257 -4.031275 0.880847 6 C 6.0000 0 12.011 1.452027 -0.189373 -0.844000 7 C 6.0000 0 12.011 2.921895 -2.446295 0.094481 8 C 6.0000 0 12.011 3.749663 -4.366520 -1.343700 9 C 6.0000 0 12.011 2.925854 2.224560 -0.377073 10 H 1.0000 0 1.008 3.139944 6.025135 0.857809 11 H 1.0000 0 1.008 -1.540604 6.533851 0.372401 12 H 1.0000 0 1.008 -1.164882 4.741033 3.160805 13 H 1.0000 0 1.008 -2.590398 2.830887 -2.168121 14 H 1.0000 0 1.008 -4.386726 2.548397 0.664434 15 H 1.0000 0 1.008 -0.965282 -0.294944 2.464738 16 H 1.0000 0 1.008 -3.292546 -2.149984 -2.598373 17 H 1.0000 0 1.008 -3.492877 -4.136393 2.928281 18 H 1.0000 0 1.008 -5.084144 -5.511293 0.064801 19 H 1.0000 0 1.008 1.203315 -0.417515 -2.927527 20 H 1.0000 0 1.008 3.325761 -2.451594 2.145707 21 H 1.0000 0 1.008 3.377069 -4.421761 -3.394020 22 H 1.0000 0 1.008 4.817885 -5.957049 -0.531927 23 H 1.0000 0 1.008 4.966766 2.143140 -0.794190 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504359696480 0.00000000 0.00000000 C 2 1 0 1.532056750957 111.88274437 0.00000000 C 3 2 1 1.542037259646 111.68187816 45.51836879 C 4 3 2 1.503516040071 111.51395010 174.66778285 C 5 4 3 1.343159178011 125.73155569 240.88294318 C 4 3 2 1.557609837274 110.14245021 298.78291596 C 7 4 3 1.509311039422 111.19097177 166.65050915 C 8 7 4 1.342987094235 125.47457170 117.70107144 C 1 2 3 1.347748837641 123.13494692 346.05616344 H 1 2 3 1.103603366446 117.68118226 165.27073875 H 2 1 3 1.111982776352 109.83214449 237.17304016 H 2 1 3 1.115655133196 109.44663819 122.58006909 H 3 2 1 1.112840419014 109.51322759 285.09886068 H 3 2 1 1.109222385984 110.67038550 167.90400122 H 4 3 2 1.114337173653 107.85098193 55.68543046 H 5 4 3 1.107293760225 115.22328482 60.61192811 H 6 5 4 1.103109305580 121.24643423 359.29904045 H 6 5 4 1.101134631533 121.69276776 179.59015286 H 7 4 3 1.116925935899 108.05137902 284.34577568 H 8 7 4 1.106304907759 115.11277354 297.36241376 H 9 8 7 1.103139474160 121.27274217 359.54194560 H 9 8 7 1.101128461555 121.64869849 179.89125213 H 10 1 2 1.103171192246 119.72488160 178.30151364 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842827833257 0.00000000 0.00000000 C 2 1 0 2.895167680934 111.88274437 0.00000000 C 3 2 1 2.914028109033 111.68187816 45.51836879 C 4 3 2 2.841233553692 111.51395010 174.66778285 C 5 4 3 2.538203000704 125.73155569 240.88294318 C 4 3 2 2.943456015949 110.14245021 298.78291596 C 7 4 3 2.852184515412 111.19097177 166.65050915 C 8 7 4 2.537877809495 125.47457170 117.70107144 C 1 2 3 2.546876200452 123.13494692 346.05616344 H 1 2 3 2.085508123057 117.68118226 165.27073875 H 2 1 3 2.101342912944 109.83214449 237.17304016 H 2 1 3 2.108282661643 109.44663819 122.58006909 H 3 2 1 2.102963622695 109.51322759 285.09886068 H 3 2 1 2.096126531124 110.67038550 167.90400122 H 4 3 2 2.105792079052 107.85098193 55.68543046 H 5 4 3 2.092481956625 115.22328482 60.61192811 H 6 5 4 2.084574483326 121.24643423 359.29904045 H 6 5 4 2.080842890173 121.69276776 179.59015286 H 7 4 3 2.110684130722 108.05137902 284.34577568 H 8 7 4 2.090613296277 115.11277354 297.36241376 H 9 8 7 2.084631493680 121.27274217 359.54194560 H 9 8 7 2.080831230605 121.64869849 179.89125213 H 10 1 2 2.084691432176 119.72488160 178.30151364 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4841 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12117 la=0 lb=0: 1599 shell pairs la=1 lb=0: 1813 shell pairs la=1 lb=1: 541 shell pairs la=2 lb=0: 528 shell pairs la=2 lb=1: 310 shell pairs la=2 lb=2: 50 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.80 MB left = 4086.20 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.690598379928 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.296e-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 ... 104585 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6162463945254331 0.00e+00 2.19e-04 2.42e-03 3.28e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6162888278200853 -4.24e-05 1.21e-04 8.86e-04 3.22e-04 0.1 3 -388.6162936355170814 -4.81e-06 2.42e-05 2.08e-04 4.81e-05 0.1 4 -388.6162934878943815 1.48e-07 1.58e-05 1.59e-04 1.34e-04 0.1 5 -388.6162936851591212 -1.97e-07 8.97e-06 7.24e-05 1.16e-05 0.1 6 -388.6162936702717161 1.49e-08 4.87e-06 4.57e-05 1.85e-05 0.1 7 -388.6162936876037293 -1.73e-08 4.08e-06 3.83e-05 8.14e-06 0.1 8 -388.6162936853345400 2.27e-09 2.22e-06 2.38e-05 1.10e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61629368996114 Eh -10574.78696 eV Components: Nuclear Repulsion : 506.69059837992791 Eh 13787.75214 eV Electronic Energy : -895.30689206988905 Eh -24362.53910 eV One Electron Energy: -1527.60841907959116 Eh -41568.33838 eV Two Electron Energy: 632.30152700970211 Eh 17205.79928 eV Virial components: Potential Energy : -772.47950217543223 Eh -21020.23590 eV Kinetic Energy : 383.86320848547109 Eh 10445.44894 eV Virial Ratio : 2.01238223695166 DFT components: N(Alpha) : 37.000064331837 electrons N(Beta) : 37.000064331837 electrons N(Total) : 74.000128663673 electrons E(X) : -56.309997324593 Eh E(C) : -2.427015085013 Eh E(XC) : -58.737012409606 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.2692e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3772e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2205e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1836e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0997e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6841e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024772025 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.641065714610 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000232888 0.000498126 0.000070039 2 C : -0.000140031 0.000465171 0.000149487 3 C : -0.000358800 0.000323266 -0.000040105 4 C : -0.000223339 -0.000007332 0.000058970 5 C : -0.000524140 -0.000293294 -0.000078655 6 C : -0.000488986 -0.000430160 0.000148287 7 C : 0.000233221 -0.000035440 -0.000144060 8 C : 0.000494016 -0.000341186 0.000029016 9 C : 0.000444543 -0.000460357 -0.000154473 10 C : 0.000432514 0.000298855 -0.000058283 11 H : 0.000075078 0.000105367 0.000019992 12 H : -0.000037619 0.000113144 0.000015431 13 H : -0.000034438 0.000117019 0.000074124 14 H : -0.000101971 0.000090907 -0.000051973 15 H : -0.000124046 0.000089889 0.000016364 16 H : -0.000068092 -0.000029091 0.000063221 17 H : -0.000134276 -0.000083477 -0.000067264 18 H : -0.000098541 -0.000103945 0.000061353 19 H : -0.000066727 -0.000074117 0.000009538 20 H : 0.000072822 -0.000029739 -0.000091439 21 H : 0.000130773 -0.000104878 0.000064309 22 H : 0.000088398 -0.000108225 -0.000062464 23 H : 0.000060247 -0.000080411 -0.000008967 24 H : 0.000136505 0.000079905 -0.000022447 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 ... 0.0017590112 RMS gradient ... 0.0002073015 MAX gradient ... 0.0005241396 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000020376 -0.000013371 -0.000001503 2 C : 0.000024820 -0.000075144 -0.000072385 3 C : 0.000034231 -0.000129769 -0.000043283 4 C : 0.000085617 0.000142971 -0.000138660 5 C : 0.000003456 -0.000022265 0.000130114 6 C : -0.000043912 -0.000037327 -0.000056767 7 C : 0.000059656 0.000072914 0.000118190 8 C : -0.000031868 -0.000042517 -0.000084366 9 C : 0.000021545 0.000017811 0.000008422 10 C : -0.000069605 -0.000036938 0.000059026 11 H : -0.000022369 -0.000014018 -0.000007967 12 H : -0.000080893 -0.000002030 0.000029512 13 H : 0.000041370 0.000023671 0.000015308 14 H : 0.000035236 0.000036073 -0.000000105 15 H : 0.000012689 0.000033418 0.000037306 16 H : -0.000024561 -0.000014513 0.000010074 17 H : 0.000002400 -0.000006693 0.000002779 18 H : 0.000025696 0.000035336 -0.000013560 19 H : 0.000010786 0.000018029 -0.000004374 20 H : -0.000037694 -0.000026214 -0.000008631 21 H : -0.000010322 0.000014370 0.000003383 22 H : -0.000009911 0.000021667 0.000008209 23 H : -0.000006834 0.000019851 0.000006105 24 H : 0.000000843 -0.000015314 0.000003175 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000810475 -0.0000848202 0.0002282690 Norm of the Cartesian gradient ... 0.0004118045 RMS gradient ... 0.0000485316 MAX gradient ... 0.0001429705 ------- TIMINGS ------- Total SCF gradient time .... 0.712 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.033 sec ( 4.6%) RI-J Coulomb gradient .... 0.146 sec ( 20.5%) XC gradient .... 0.499 sec ( 70.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.641065715 Eh Current gradient norm .... 0.000411805 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 .... 0.999922647 Lowest eigenvalues of augmented Hessian: -0.000000846 0.001878969 0.003524236 0.013264772 0.016892755 Length of the computed step .... 0.012438781 The final length of the internal step .... 0.012438781 Converting the step to Cartesian space: Initial RMS(Int)= 0.0011549118 Transforming coordinates: Iter 0: RMS(Cart)= 0.0036599437 RMS(Int)= 0.0011549458 done Storing new coordinates .... done The predicted energy change is .... -0.000000423 Previously predicted energy change .... -0.000000988 Actually observed energy change .... -0.000001322 Ratio of predicted to observed change .... 1.338784214 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000013224 0.0000050000 YES RMS gradient 0.0000294962 0.0001000000 YES MAX gradient 0.0001176977 0.0003000000 YES RMS step 0.0011549118 0.0020000000 YES MAX step 0.0047121401 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.03 Max(Dihed) 0.27 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,C 0) 1.5044 -0.000056 0.0000 1.5044 2. B(C 2,C 1) 1.5321 -0.000077 -0.0000 1.5320 3. B(C 3,C 2) 1.5420 -0.000118 0.0000 1.5420 4. B(C 4,C 3) 1.5035 -0.000013 0.0000 1.5036 5. B(C 5,C 4) 1.3432 -0.000050 0.0000 1.3432 6. B(C 6,C 3) 1.5576 -0.000097 0.0003 1.5579 7. B(C 7,C 6) 1.5093 -0.000062 0.0000 1.5093 8. B(C 8,C 7) 1.3430 -0.000054 0.0000 1.3430 9. B(C 9,C 6) 1.5169 -0.000087 0.0001 1.5170 10. B(C 9,C 0) 1.3477 -0.000037 0.0000 1.3478 11. B(H 10,C 0) 1.1036 -0.000025 0.0000 1.1036 12. B(H 11,C 1) 1.1120 0.000014 -0.0000 1.1120 13. B(H 12,C 1) 1.1157 0.000009 -0.0000 1.1156 14. B(H 13,C 2) 1.1128 0.000002 0.0000 1.1128 15. B(H 14,C 2) 1.1092 0.000001 0.0000 1.1092 16. B(H 15,C 3) 1.1143 0.000009 -0.0001 1.1143 17. B(H 16,C 4) 1.1073 -0.000004 -0.0000 1.1073 18. B(H 17,C 5) 1.1031 -0.000009 -0.0000 1.1031 19. B(H 18,C 5) 1.1011 -0.000018 0.0000 1.1012 20. B(H 19,C 6) 1.1169 0.000016 -0.0001 1.1169 21. B(H 20,C 7) 1.1063 0.000001 -0.0000 1.1063 22. B(H 21,C 8) 1.1031 -0.000006 0.0000 1.1031 23. B(H 22,C 8) 1.1011 -0.000016 0.0000 1.1011 24. B(H 23,C 9) 1.1032 0.000002 -0.0000 1.1032 25. A(C 1,C 0,H 10) 117.68 0.000002 0.01 117.69 26. A(C 9,C 0,H 10) 119.18 0.000012 -0.00 119.18 27. A(C 1,C 0,C 9) 123.13 -0.000014 -0.00 123.13 28. A(C 2,C 1,H 12) 110.31 0.000050 -0.01 110.30 29. A(C 0,C 1,H 12) 109.45 -0.000048 0.02 109.47 30. A(H 11,C 1,H 12) 104.84 -0.000021 0.00 104.85 31. A(C 2,C 1,H 11) 110.29 -0.000046 0.00 110.29 32. A(C 0,C 1,H 11) 109.83 0.000069 -0.02 109.81 33. A(C 0,C 1,C 2) 111.88 -0.000005 -0.00 111.88 34. A(H 13,C 2,H 14) 106.57 0.000017 -0.02 106.55 35. A(C 3,C 2,H 14) 109.59 0.000025 -0.01 109.58 36. A(C 1,C 2,H 14) 110.67 -0.000046 0.01 110.68 37. A(C 1,C 2,C 3) 111.68 0.000004 0.01 111.69 38. A(C 1,C 2,H 13) 109.51 -0.000030 0.01 109.52 39. A(C 3,C 2,H 13) 108.67 0.000032 -0.00 108.66 40. A(C 6,C 3,H 15) 107.38 0.000020 -0.00 107.38 41. A(C 4,C 3,H 15) 108.46 -0.000034 0.02 108.48 42. A(C 4,C 3,C 6) 111.32 0.000018 -0.03 111.29 43. A(C 2,C 3,C 4) 111.51 -0.000022 -0.00 111.51 44. A(C 2,C 3,C 6) 110.14 0.000023 0.00 110.15 45. A(C 2,C 3,H 15) 107.85 -0.000004 0.02 107.87 46. A(C 5,C 4,H 16) 119.04 -0.000024 0.00 119.05 47. A(C 3,C 4,H 16) 115.22 -0.000014 0.00 115.23 48. A(C 3,C 4,C 5) 125.73 0.000038 -0.00 125.73 49. A(C 4,C 5,H 18) 121.69 0.000016 0.00 121.70 50. A(C 4,C 5,H 17) 121.25 -0.000055 0.02 121.27 51. A(H 17,C 5,H 18) 117.06 0.000039 -0.02 117.04 52. A(C 3,C 6,C 7) 111.19 0.000011 -0.02 111.17 53. A(C 7,C 6,C 9) 110.35 0.000016 -0.02 110.33 54. A(C 3,C 6,C 9) 111.43 -0.000010 0.01 111.43 55. A(C 9,C 6,H 19) 108.20 0.000030 -0.01 108.20 56. A(C 7,C 6,H 19) 107.46 -0.000025 0.01 107.47 57. A(C 3,C 6,H 19) 108.05 -0.000023 0.03 108.08 58. A(C 8,C 7,H 20) 119.41 0.000024 -0.00 119.41 59. A(C 6,C 7,H 20) 115.11 -0.000012 -0.00 115.11 60. A(C 6,C 7,C 8) 125.47 -0.000012 0.00 125.48 61. A(H 21,C 8,H 22) 117.08 0.000026 -0.02 117.06 62. A(C 7,C 8,H 22) 121.65 -0.000002 0.00 121.65 63. A(C 7,C 8,H 21) 121.27 -0.000024 0.02 121.29 64. A(C 0,C 9,C 6) 124.30 0.000006 0.00 124.31 65. A(C 6,C 9,H 23) 115.97 -0.000019 0.00 115.97 66. A(C 0,C 9,H 23) 119.72 0.000014 -0.01 119.72 67. D(H 11,C 1,C 0,C 9) -136.77 0.000001 0.02 -136.75 68. D(H 12,C 1,C 0,C 9) 108.64 0.000015 0.02 108.65 69. D(H 11,C 1,C 0,H 10) 42.44 0.000008 -0.01 42.43 70. D(C 2,C 1,C 0,H 10) 165.27 -0.000006 -0.02 165.25 71. D(C 2,C 1,C 0,C 9) -13.94 -0.000012 0.01 -13.93 72. D(C 3,C 2,C 1,H 11) 168.09 0.000049 -0.01 168.07 73. D(H 13,C 2,C 1,H 12) 163.01 0.000002 -0.01 163.00 74. D(H 13,C 2,C 1,H 11) 47.67 0.000026 -0.02 47.65 75. D(H 13,C 2,C 1,C 0) -74.90 -0.000026 0.01 -74.89 76. D(C 3,C 2,C 1,C 0) 45.52 -0.000003 0.01 45.53 77. D(C 3,C 2,C 1,H 12) -76.57 0.000026 -0.01 -76.57 78. D(C 6,C 3,C 2,C 1) -61.22 -0.000003 0.01 -61.20 79. D(C 4,C 3,C 2,H 14) 51.66 0.000012 0.04 51.70 80. D(C 4,C 3,C 2,H 13) -64.42 -0.000040 0.07 -64.35 81. D(C 6,C 3,C 2,H 14) 175.78 0.000036 -0.00 175.78 82. D(C 6,C 3,C 2,H 13) 59.70 -0.000016 0.03 59.72 83. D(C 4,C 3,C 2,C 1) 174.67 -0.000027 0.06 174.73 84. D(H 16,C 4,C 3,C 6) -62.84 -0.000008 -0.21 -63.05 85. D(H 16,C 4,C 3,C 2) 60.61 0.000019 -0.23 60.38 86. D(C 5,C 4,C 3,H 15) -0.50 -0.000013 -0.24 -0.74 87. D(C 5,C 4,C 3,C 6) 117.43 -0.000000 -0.25 117.19 88. D(C 5,C 4,C 3,C 2) -119.12 0.000027 -0.27 -119.39 89. D(H 18,C 5,C 4,H 16) -0.13 0.000001 -0.00 -0.13 90. D(H 18,C 5,C 4,C 3) 179.59 -0.000008 0.04 179.63 91. D(H 17,C 5,C 4,H 16) 179.58 0.000003 -0.00 179.58 92. D(H 17,C 5,C 4,C 3) -0.70 -0.000005 0.03 -0.67 93. D(C 9,C 6,C 3,C 2) 43.09 0.000003 -0.05 43.03 94. D(C 7,C 6,C 3,H 15) 49.46 0.000005 -0.11 49.34 95. D(C 7,C 6,C 3,C 4) -69.12 0.000025 -0.12 -69.24 96. D(C 9,C 6,C 3,C 4) 167.31 0.000003 -0.08 167.23 97. D(C 7,C 6,C 3,C 2) 166.65 0.000024 -0.09 166.56 98. D(C 9,C 6,C 3,H 15) -74.10 -0.000016 -0.07 -74.18 99. D(H 20,C 7,C 6,C 9) 61.54 0.000005 -0.13 61.41 100. D(H 20,C 7,C 6,C 3) -62.64 -0.000001 -0.11 -62.75 101. D(C 8,C 7,C 6,H 19) -0.35 0.000036 -0.17 -0.52 102. D(C 8,C 7,C 6,C 9) -118.12 0.000006 -0.16 -118.28 103. D(C 8,C 7,C 6,C 3) 117.70 -0.000001 -0.14 117.56 104. D(H 22,C 8,C 7,H 20) 0.24 0.000000 -0.01 0.24 105. D(H 22,C 8,C 7,C 6) 179.89 -0.000000 0.02 179.91 106. D(H 21,C 8,C 7,H 20) 179.89 -0.000002 -0.01 179.89 107. D(H 21,C 8,C 7,C 6) -0.46 -0.000002 0.02 -0.44 108. D(H 23,C 9,C 6,C 7) 42.46 -0.000012 0.08 42.54 109. D(H 23,C 9,C 6,C 3) 166.50 0.000007 0.05 166.54 110. D(C 0,C 9,C 6,H 19) 106.06 -0.000022 0.11 106.17 111. D(C 0,C 9,C 6,C 7) -136.62 -0.000026 0.11 -136.52 112. D(C 0,C 9,C 6,C 3) -12.59 -0.000007 0.07 -12.52 113. D(H 23,C 9,C 0,H 10) -0.90 0.000001 0.00 -0.90 114. D(H 23,C 9,C 0,C 1) 178.30 0.000007 -0.03 178.27 115. D(C 6,C 9,C 0,H 10) 178.15 0.000015 -0.02 178.13 116. D(C 6,C 9,C 0,C 1) -2.65 0.000022 -0.05 -2.70 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.707 %) Internal coordinates : 0.000 s ( 0.922 %) B/P matrices and projection : 0.002 s (43.892 %) Hessian update/contruction : 0.000 s (10.694 %) Making the step : 0.001 s (23.725 %) Converting the step to Cartesian: 0.000 s ( 1.264 %) Storing new data : 0.000 s ( 0.407 %) Checking convergence : 0.000 s ( 0.429 %) Final printing : 0.001 s (17.938 %) Total time : 0.005 s Time for energy+gradient : 4.948 s Time for complete geometry iter : 5.581 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.008798 2.316887 0.276563 C -0.458599 2.472462 0.569291 C -1.287086 1.341305 -0.048109 C -0.645827 -0.038142 0.204487 C -1.524254 -1.153448 -0.290642 C -2.045004 -2.135406 0.463463 C 0.767959 -0.099931 -0.446964 C 1.545927 -1.293570 0.051074 C 1.981769 -2.311950 -0.708260 C 1.548038 1.177672 -0.200812 H 1.662111 3.188675 0.452984 H -0.814551 3.458267 0.197823 H -0.615599 2.509240 1.673219 H -1.371516 1.499043 -1.146475 H -2.321374 1.349464 0.352641 H -0.511033 -0.156313 1.304248 H -1.745845 -1.133609 -1.375337 H -1.842496 -2.194434 1.546217 H -2.687234 -2.918355 0.030936 H 0.636652 -0.221479 -1.549405 H 1.761391 -1.294057 1.136187 H 1.782928 -2.343889 -1.792862 H 2.547020 -3.153132 -0.277645 H 2.627825 1.134701 -0.422622 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.906352 4.378281 0.522628 1 C 6.0000 0 12.011 -0.866626 4.672277 1.075805 2 C 6.0000 0 12.011 -2.432240 2.534700 -0.090913 3 C 6.0000 0 12.011 -1.220436 -0.072078 0.386424 4 C 6.0000 0 12.011 -2.880422 -2.179701 -0.549234 5 C 6.0000 0 12.011 -3.864497 -4.035332 0.875819 6 C 6.0000 0 12.011 1.451232 -0.188843 -0.844640 7 C 6.0000 0 12.011 2.921378 -2.444494 0.096517 8 C 6.0000 0 12.011 3.745001 -4.368953 -1.338418 9 C 6.0000 0 12.011 2.925368 2.225478 -0.379480 10 H 1.0000 0 1.008 3.140934 6.025723 0.856015 11 H 1.0000 0 1.008 -1.539278 6.535178 0.373831 12 H 1.0000 0 1.008 -1.163314 4.741776 3.161926 13 H 1.0000 0 1.008 -2.591791 2.832780 -2.166525 14 H 1.0000 0 1.008 -4.386762 2.550117 0.666395 15 H 1.0000 0 1.008 -0.965713 -0.295389 2.464672 16 H 1.0000 0 1.008 -3.299168 -2.142210 -2.599009 17 H 1.0000 0 1.008 -3.481812 -4.146880 2.921926 18 H 1.0000 0 1.008 -5.078137 -5.514891 0.058460 19 H 1.0000 0 1.008 1.203098 -0.418534 -2.927951 20 H 1.0000 0 1.008 3.328546 -2.445414 2.147082 21 H 1.0000 0 1.008 3.369245 -4.429309 -3.388019 22 H 1.0000 0 1.008 4.813171 -5.958556 -0.524673 23 H 1.0000 0 1.008 4.965869 2.144275 -0.798640 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504375796729 0.00000000 0.00000000 C 2 1 0 1.532021897317 111.88310901 0.00000000 C 3 2 1 1.542041916350 111.69056994 45.53115614 C 4 3 2 1.503560165230 111.51027312 174.72564650 C 5 4 3 1.343166537016 125.72671611 240.61203416 C 4 3 2 1.557882187674 110.14327702 298.79790734 C 7 4 3 1.509320986605 111.17079182 166.55801204 C 8 7 4 1.342998711498 125.47837602 117.56546713 C 1 2 3 1.347767009328 123.13397158 346.06604235 H 1 2 3 1.103611034234 117.68613337 165.25079155 H 2 1 3 1.111980849204 109.81081387 237.18257796 H 2 1 3 1.115642723930 109.46421721 122.58600293 H 3 2 1 1.112842429800 109.51955460 285.10572189 H 3 2 1 1.109242713433 110.68389901 167.92335679 H 4 3 2 1.114275207939 107.86934856 55.70720994 H 5 4 3 1.107275222514 115.22766693 60.37765552 H 6 5 4 1.103108745447 121.26684958 359.33277477 H 6 5 4 1.101158128120 121.69545788 179.62686462 H 7 4 3 1.116866354288 108.08254557 284.27857145 H 8 7 4 1.106297496857 115.11222447 297.25369990 H 9 8 7 1.103140743483 121.28923658 359.56429666 H 9 8 7 1.101147329115 121.65147482 179.91227351 H 10 1 2 1.103170289552 119.71987142 178.27471847 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842858258318 0.00000000 0.00000000 C 2 1 0 2.895101817100 111.88310901 0.00000000 C 3 2 1 2.914036908928 111.69056994 45.53115614 C 4 3 2 2.841316938157 111.51027312 174.72564650 C 5 4 3 2.538216907208 125.72671611 240.61203416 C 4 3 2 2.943970683618 110.14327702 298.79790734 C 7 4 3 2.852203312863 111.17079182 166.55801204 C 8 7 4 2.537899762941 125.47837602 117.56546713 C 1 2 3 2.546910539964 123.13397158 346.06604235 H 1 2 3 2.085522613076 117.68613337 165.25079155 H 2 1 3 2.101339271161 109.81081387 237.18257796 H 2 1 3 2.108259211531 109.46421721 122.58600293 H 3 2 1 2.102967422529 109.51955460 285.10572189 H 3 2 1 2.096164944436 110.68389901 167.92335679 H 4 3 2 2.105674980822 107.86934856 55.70720994 H 5 4 3 2.092446925428 115.22766693 60.37765552 H 6 5 4 2.084573424828 121.26684958 359.33277477 H 6 5 4 2.080887292289 121.69545788 179.62686462 H 7 4 3 2.110571537795 108.08254557 284.27857145 H 8 7 4 2.090599291701 115.11222447 297.25369990 H 9 8 7 2.084633892354 121.28923658 359.56429666 H 9 8 7 2.080866885126 121.65147482 179.91227351 H 10 1 2 2.084689726331 119.71987142 178.27471847 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4841 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12117 la=0 lb=0: 1599 shell pairs la=1 lb=0: 1813 shell pairs la=1 lb=1: 541 shell pairs la=2 lb=0: 528 shell pairs la=2 lb=1: 310 shell pairs la=2 lb=2: 50 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.80 MB left = 4086.20 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.700346714755 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.295e-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 ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104580 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6162756292284257 0.00e+00 1.28e-04 1.34e-03 1.80e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6162900855158568 -1.45e-05 7.00e-05 4.91e-04 1.76e-04 0.1 3 -388.6162916935516023 -1.61e-06 1.32e-05 1.17e-04 2.85e-05 0.1 4 -388.6162916560821259 3.75e-08 8.32e-06 8.64e-05 7.73e-05 0.1 5 -388.6162917144105222 -5.83e-08 5.75e-06 4.83e-05 8.49e-06 0.1 6 -388.6162917044247251 9.99e-09 3.23e-06 2.32e-05 9.91e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61629171667607 Eh -10574.78691 eV Components: Nuclear Repulsion : 506.70034671475469 Eh 13788.01740 eV Electronic Energy : -895.31663843143076 Eh -24362.80431 eV One Electron Energy: -1527.62862523669673 Eh -41568.88821 eV Two Electron Energy: 632.31198680526597 Eh 17206.08390 eV Virial components: Potential Energy : -772.47888752370113 Eh -21020.21918 eV Kinetic Energy : 383.86259580702506 Eh 10445.43227 eV Virial Ratio : 2.01238384766210 DFT components: N(Alpha) : 37.000062913009 electrons N(Beta) : 37.000062913009 electrons N(Total) : 74.000125826019 electrons E(X) : -56.309859533241 Eh E(C) : -2.427004204578 Eh E(XC) : -58.736863737819 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.9858e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3194e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.2258e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2433e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.9134e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7440e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024774561 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.641066277471 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000232987 0.000498187 0.000069849 2 C : -0.000139965 0.000465184 0.000149674 3 C : -0.000359033 0.000323248 -0.000039727 4 C : -0.000223582 -0.000007128 0.000059030 5 C : -0.000524483 -0.000292854 -0.000078916 6 C : -0.000489538 -0.000430580 0.000148018 7 C : 0.000233294 -0.000035259 -0.000144187 8 C : 0.000494363 -0.000340910 0.000029264 9 C : 0.000445155 -0.000460744 -0.000154112 10 C : 0.000432662 0.000298785 -0.000058857 11 H : 0.000075100 0.000105361 0.000019943 12 H : -0.000037575 0.000113130 0.000015485 13 H : -0.000034425 0.000116984 0.000074178 14 H : -0.000101993 0.000090881 -0.000051843 15 H : -0.000124078 0.000089818 0.000016530 16 H : -0.000068179 -0.000029054 0.000063323 17 H : -0.000134243 -0.000083291 -0.000067321 18 H : -0.000098736 -0.000104086 0.000061356 19 H : -0.000066802 -0.000074219 0.000009450 20 H : 0.000072872 -0.000029696 -0.000091559 21 H : 0.000130833 -0.000104764 0.000064388 22 H : 0.000088528 -0.000108358 -0.000062423 23 H : 0.000060333 -0.000080494 -0.000008874 24 H : 0.000136504 0.000079860 -0.000022670 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 ... 0.0017597694 RMS gradient ... 0.0002073908 MAX gradient ... 0.0005244834 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000022751 0.000017080 0.000018812 2 C : 0.000017208 -0.000087757 -0.000068027 3 C : 0.000062319 -0.000089085 -0.000033798 4 C : 0.000034069 0.000127546 0.000048040 5 C : 0.000000450 -0.000019733 0.000031050 6 C : -0.000006676 0.000000907 -0.000047562 7 C : 0.000007838 -0.000005811 0.000001215 8 C : -0.000024121 -0.000011633 -0.000033873 9 C : -0.000001965 0.000041253 0.000009806 10 C : -0.000019472 -0.000022342 0.000033817 11 H : -0.000010356 -0.000014513 -0.000009004 12 H : -0.000056552 0.000000571 0.000019397 13 H : 0.000024305 0.000016654 0.000010201 14 H : 0.000009695 0.000032553 0.000002686 15 H : -0.000001288 0.000015310 0.000014466 16 H : -0.000017310 -0.000005516 -0.000007700 17 H : -0.000005242 -0.000010593 0.000008939 18 H : 0.000006223 0.000004665 -0.000008638 19 H : 0.000005703 0.000003212 0.000010013 20 H : 0.000004311 -0.000001135 -0.000000363 21 H : -0.000007375 0.000009849 0.000001043 22 H : 0.000005654 -0.000004020 0.000004164 23 H : -0.000003071 0.000006357 -0.000007426 24 H : -0.000001595 -0.000003823 0.000002742 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000867462 -0.0000840738 0.0002319229 Norm of the Cartesian gradient ... 0.0002524671 RMS gradient ... 0.0000297535 MAX gradient ... 0.0001275462 ------- TIMINGS ------- Total SCF gradient time .... 0.774 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.033 sec ( 4.3%) RI-J Coulomb gradient .... 0.162 sec ( 20.9%) XC gradient .... 0.545 sec ( 70.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 Number of internal coordinates .... 116 Current Energy .... -388.641066277 Eh Current gradient norm .... 0.000252467 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 .... 0.999987394 Lowest eigenvalues of augmented Hessian: -0.000000280 0.001867377 0.003521153 0.011185745 0.016993080 Length of the computed step .... 0.005021107 The final length of the internal step .... 0.005021107 Converting the step to Cartesian space: Initial RMS(Int)= 0.0004661981 Transforming coordinates: Iter 0: RMS(Cart)= 0.0014213897 RMS(Int)= 0.0004661445 done Storing new coordinates .... done The predicted energy change is .... -0.000000140 Previously predicted energy change .... -0.000000423 Actually observed energy change .... -0.000000563 Ratio of predicted to observed change .... 1.329856946 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000005629 0.0000050000 YES RMS gradient 0.0000190983 0.0001000000 YES MAX gradient 0.0000976483 0.0003000000 YES RMS step 0.0004661981 0.0020000000 YES MAX step 0.0014196517 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.08 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5044 -0.000037 0.0000 1.5044 2. B(C 2,C 1) 1.5320 -0.000072 0.0001 1.5321 3. B(C 3,C 2) 1.5420 -0.000098 0.0001 1.5422 4. B(C 4,C 3) 1.5036 0.000014 -0.0000 1.5035 5. B(C 5,C 4) 1.3432 -0.000034 0.0000 1.3432 6. B(C 6,C 3) 1.5579 -0.000035 0.0001 1.5580 7. B(C 7,C 6) 1.5093 -0.000056 0.0001 1.5094 8. B(C 8,C 7) 1.3430 -0.000035 0.0000 1.3430 9. B(C 9,C 6) 1.5170 -0.000036 0.0001 1.5171 10. B(C 9,C 0) 1.3478 -0.000014 0.0000 1.3478 11. B(H 10,C 0) 1.1036 -0.000019 0.0000 1.1036 12. B(H 11,C 1) 1.1120 0.000012 -0.0000 1.1120 13. B(H 12,C 1) 1.1156 0.000006 -0.0000 1.1156 14. B(H 13,C 2) 1.1128 0.000001 0.0000 1.1128 15. B(H 14,C 2) 1.1092 0.000006 -0.0000 1.1092 16. B(H 15,C 3) 1.1143 -0.000009 -0.0000 1.1143 17. B(H 16,C 4) 1.1073 -0.000009 -0.0000 1.1073 18. B(H 17,C 5) 1.1031 -0.000006 0.0000 1.1031 19. B(H 18,C 5) 1.1012 -0.000011 0.0000 1.1012 20. B(H 19,C 6) 1.1169 0.000000 -0.0000 1.1168 21. B(H 20,C 7) 1.1063 -0.000001 -0.0000 1.1063 22. B(H 21,C 8) 1.1031 -0.000005 0.0000 1.1031 23. B(H 22,C 8) 1.1011 -0.000009 0.0000 1.1012 24. B(H 23,C 9) 1.1032 -0.000001 0.0000 1.1032 25. A(C 1,C 0,H 10) 117.69 0.000014 -0.00 117.68 26. A(C 9,C 0,H 10) 119.17 0.000002 -0.00 119.17 27. A(C 1,C 0,C 9) 123.13 -0.000016 0.00 123.14 28. A(C 2,C 1,H 12) 110.30 0.000027 -0.01 110.30 29. A(C 0,C 1,H 12) 109.46 -0.000034 0.02 109.48 30. A(H 11,C 1,H 12) 104.85 -0.000014 0.01 104.86 31. A(C 2,C 1,H 11) 110.29 -0.000036 0.01 110.30 32. A(C 0,C 1,H 11) 109.81 0.000040 -0.02 109.79 33. A(C 0,C 1,C 2) 111.88 0.000015 -0.00 111.88 34. A(H 13,C 2,H 14) 106.55 -0.000000 -0.01 106.54 35. A(C 3,C 2,H 14) 109.58 0.000013 -0.01 109.58 36. A(C 1,C 2,H 14) 110.68 -0.000020 0.01 110.70 37. A(C 1,C 2,C 3) 111.69 -0.000001 0.01 111.70 38. A(C 1,C 2,H 13) 109.52 -0.000025 0.01 109.53 39. A(C 3,C 2,H 13) 108.66 0.000033 -0.01 108.65 40. A(C 6,C 3,H 15) 107.38 0.000018 -0.01 107.38 41. A(C 4,C 3,H 15) 108.48 -0.000013 0.01 108.49 42. A(C 4,C 3,C 6) 111.29 -0.000006 -0.01 111.28 43. A(C 2,C 3,C 4) 111.51 -0.000011 -0.00 111.51 44. A(C 2,C 3,C 6) 110.14 0.000012 0.00 110.15 45. A(C 2,C 3,H 15) 107.87 0.000002 0.00 107.87 46. A(C 5,C 4,H 16) 119.05 -0.000020 0.00 119.05 47. A(C 3,C 4,H 16) 115.23 0.000007 0.00 115.23 48. A(C 3,C 4,C 5) 125.73 0.000012 -0.00 125.72 49. A(C 4,C 5,H 18) 121.70 0.000018 -0.00 121.69 50. A(C 4,C 5,H 17) 121.27 -0.000018 0.01 121.28 51. A(H 17,C 5,H 18) 117.04 0.000000 -0.01 117.03 52. A(C 3,C 6,C 7) 111.17 -0.000004 -0.01 111.16 53. A(C 7,C 6,C 9) 110.33 0.000012 -0.01 110.32 54. A(C 3,C 6,C 9) 111.43 -0.000009 0.01 111.44 55. A(C 9,C 6,H 19) 108.20 -0.000002 -0.00 108.19 56. A(C 7,C 6,H 19) 107.47 -0.000007 0.01 107.48 57. A(C 3,C 6,H 19) 108.08 0.000011 0.01 108.09 58. A(C 8,C 7,H 20) 119.41 0.000018 -0.00 119.40 59. A(C 6,C 7,H 20) 115.11 -0.000006 0.00 115.11 60. A(C 6,C 7,C 8) 125.48 -0.000012 0.00 125.48 61. A(H 21,C 8,H 22) 117.06 -0.000008 -0.00 117.05 62. A(C 7,C 8,H 22) 121.65 0.000002 0.00 121.65 63. A(C 7,C 8,H 21) 121.29 0.000006 0.00 121.29 64. A(C 0,C 9,C 6) 124.30 -0.000006 0.00 124.31 65. A(C 6,C 9,H 23) 115.97 -0.000002 -0.00 115.97 66. A(C 0,C 9,H 23) 119.72 0.000009 -0.00 119.72 67. D(H 11,C 1,C 0,C 9) -136.75 0.000001 0.03 -136.72 68. D(H 12,C 1,C 0,C 9) 108.65 0.000015 0.02 108.67 69. D(H 11,C 1,C 0,H 10) 42.43 0.000005 0.01 42.44 70. D(C 2,C 1,C 0,H 10) 165.25 -0.000003 -0.00 165.25 71. D(C 2,C 1,C 0,C 9) -13.93 -0.000006 0.02 -13.91 72. D(C 3,C 2,C 1,H 11) 168.07 0.000041 -0.03 168.04 73. D(H 13,C 2,C 1,H 12) 163.00 -0.000005 -0.01 162.99 74. D(H 13,C 2,C 1,H 11) 47.65 0.000016 -0.02 47.62 75. D(H 13,C 2,C 1,C 0) -74.89 -0.000019 0.00 -74.89 76. D(C 3,C 2,C 1,C 0) 45.53 0.000005 -0.01 45.53 77. D(C 3,C 2,C 1,H 12) -76.58 0.000019 -0.02 -76.59 78. D(C 6,C 3,C 2,C 1) -61.20 -0.000009 0.01 -61.19 79. D(C 4,C 3,C 2,H 14) 51.70 0.000015 0.01 51.72 80. D(C 4,C 3,C 2,H 13) -64.35 -0.000011 0.03 -64.32 81. D(C 6,C 3,C 2,H 14) 175.78 0.000007 -0.00 175.78 82. D(C 6,C 3,C 2,H 13) 59.72 -0.000019 0.02 59.74 83. D(C 4,C 3,C 2,C 1) 174.73 -0.000001 0.03 174.75 84. D(H 16,C 4,C 3,C 6) -63.05 -0.000002 -0.06 -63.10 85. D(H 16,C 4,C 3,C 2) 60.38 -0.000000 -0.06 60.32 86. D(C 5,C 4,C 3,H 15) -0.74 -0.000009 -0.06 -0.80 87. D(C 5,C 4,C 3,C 6) 117.19 0.000002 -0.07 117.12 88. D(C 5,C 4,C 3,C 2) -119.39 0.000004 -0.08 -119.46 89. D(H 18,C 5,C 4,H 16) -0.13 0.000000 0.00 -0.13 90. D(H 18,C 5,C 4,C 3) 179.63 -0.000004 0.02 179.64 91. D(H 17,C 5,C 4,H 16) 179.58 0.000000 -0.00 179.57 92. D(H 17,C 5,C 4,C 3) -0.67 -0.000004 0.01 -0.65 93. D(C 9,C 6,C 3,C 2) 43.03 0.000014 -0.03 43.00 94. D(C 7,C 6,C 3,H 15) 49.35 -0.000000 -0.06 49.29 95. D(C 7,C 6,C 3,C 4) -69.24 0.000008 -0.06 -69.30 96. D(C 9,C 6,C 3,C 4) 167.23 0.000003 -0.04 167.19 97. D(C 7,C 6,C 3,C 2) 166.56 0.000019 -0.05 166.51 98. D(C 9,C 6,C 3,H 15) -74.18 -0.000005 -0.04 -74.22 99. D(H 20,C 7,C 6,C 9) 61.40 0.000001 -0.06 61.34 100. D(H 20,C 7,C 6,C 3) -62.75 0.000008 -0.05 -62.80 101. D(C 8,C 7,C 6,H 19) -0.52 0.000004 -0.08 -0.61 102. D(C 8,C 7,C 6,C 9) -118.28 0.000004 -0.08 -118.36 103. D(C 8,C 7,C 6,C 3) 117.57 0.000011 -0.07 117.50 104. D(H 22,C 8,C 7,H 20) 0.24 0.000003 -0.01 0.23 105. D(H 22,C 8,C 7,C 6) 179.91 -0.000001 0.01 179.92 106. D(H 21,C 8,C 7,H 20) 179.89 0.000001 -0.00 179.88 107. D(H 21,C 8,C 7,C 6) -0.44 -0.000003 0.01 -0.42 108. D(H 23,C 9,C 6,C 7) 42.54 0.000003 0.04 42.58 109. D(H 23,C 9,C 6,C 3) 166.54 -0.000001 0.02 166.57 110. D(C 0,C 9,C 6,H 19) 106.17 -0.000005 0.06 106.23 111. D(C 0,C 9,C 6,C 7) -136.51 -0.000009 0.06 -136.45 112. D(C 0,C 9,C 6,C 3) -12.51 -0.000012 0.04 -12.47 113. D(H 23,C 9,C 0,H 10) -0.90 0.000001 0.00 -0.90 114. D(H 23,C 9,C 0,C 1) 178.27 0.000005 -0.02 178.26 115. D(C 6,C 9,C 0,H 10) 178.13 0.000013 -0.02 178.11 116. D(C 6,C 9,C 0,C 1) -2.70 0.000016 -0.04 -2.74 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.994 %) Internal coordinates : 0.000 s ( 1.265 %) B/P matrices and projection : 0.002 s (34.914 %) Hessian update/contruction : 0.000 s ( 5.352 %) Making the step : 0.001 s (16.260 %) Converting the step to Cartesian: 0.000 s ( 1.400 %) Storing new data : 0.000 s ( 0.407 %) Checking convergence : 0.000 s ( 0.474 %) Final printing : 0.002 s (38.844 %) Total time : 0.004 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 15 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 1.008899 2.317019 0.276471 C -0.458438 2.472724 0.569666 C -1.287219 1.341641 -0.047623 C -0.645991 -0.038067 0.204481 C -1.524459 -1.153102 -0.291150 C -2.044113 -2.136115 0.462372 C 0.767816 -0.099828 -0.447212 C 1.546060 -1.293097 0.051459 C 1.980921 -2.312520 -0.707077 C 1.547898 1.177944 -0.201526 H 1.662337 3.188766 0.452751 H -0.814006 3.458624 0.198132 H -0.615407 2.509428 1.673583 H -1.372023 1.499332 -1.145969 H -2.321439 1.349652 0.353295 H -0.510965 -0.156645 1.304158 H -1.746854 -1.132217 -1.375660 H -1.840838 -2.196309 1.544920 H -2.686260 -2.918961 0.029489 H 0.636570 -0.221780 -1.549593 H 1.762435 -1.292496 1.136387 H 1.781185 -2.345723 -1.791481 H 2.546313 -3.153376 -0.275977 H 2.627576 1.135106 -0.423898 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.906542 4.378531 0.522455 1 C 6.0000 0 12.011 -0.866322 4.672771 1.076513 2 C 6.0000 0 12.011 -2.432491 2.535335 -0.089995 3 C 6.0000 0 12.011 -1.220746 -0.071936 0.386413 4 C 6.0000 0 12.011 -2.880809 -2.179048 -0.550194 5 C 6.0000 0 12.011 -3.862814 -4.036672 0.873757 6 C 6.0000 0 12.011 1.450963 -0.188647 -0.845109 7 C 6.0000 0 12.011 2.921630 -2.443600 0.097244 8 C 6.0000 0 12.011 3.743399 -4.370029 -1.336182 9 C 6.0000 0 12.011 2.925103 2.225991 -0.380830 10 H 1.0000 0 1.008 3.141361 6.025895 0.855575 11 H 1.0000 0 1.008 -1.538248 6.535852 0.374416 12 H 1.0000 0 1.008 -1.162950 4.742132 3.162614 13 H 1.0000 0 1.008 -2.592748 2.833326 -2.165567 14 H 1.0000 0 1.008 -4.386884 2.550472 0.667631 15 H 1.0000 0 1.008 -0.965585 -0.296016 2.464501 16 H 1.0000 0 1.008 -3.301075 -2.139580 -2.599621 17 H 1.0000 0 1.008 -3.478680 -4.150423 2.919476 18 H 1.0000 0 1.008 -5.076296 -5.516037 0.055727 19 H 1.0000 0 1.008 1.202943 -0.419103 -2.928306 20 H 1.0000 0 1.008 3.330520 -2.442463 2.147460 21 H 1.0000 0 1.008 3.365952 -4.432773 -3.385409 22 H 1.0000 0 1.008 4.811834 -5.959017 -0.521521 23 H 1.0000 0 1.008 4.965399 2.145040 -0.801051 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504421336334 0.00000000 0.00000000 C 2 1 0 1.532080802617 111.88129518 0.00000000 C 3 2 1 1.542181733864 111.69705483 45.52554184 C 4 3 2 1.503548969722 111.50934781 174.75301233 C 5 4 3 1.343186644536 125.72215812 240.53619726 C 4 3 2 1.558002224289 110.14495308 298.81292030 C 7 4 3 1.509380017390 111.16341378 166.50605325 C 8 7 4 1.343020428609 125.48103667 117.49704895 C 1 2 3 1.347773537568 123.13751860 346.08548828 H 1 2 3 1.103629829055 117.68461437 165.24887137 H 2 1 3 1.111964702186 109.78737313 237.18967163 H 2 1 3 1.115625559373 109.48019339 122.58474232 H 3 2 1 1.112843317759 109.52819803 285.10701093 H 3 2 1 1.109239232096 110.69596073 167.92290583 H 4 3 2 1.114262778379 107.87402677 55.71856289 H 5 4 3 1.107274487938 115.22819064 60.31662006 H 6 5 4 1.103110720179 121.27741779 359.34705769 H 6 5 4 1.101176324376 121.69259624 179.64265077 H 7 4 3 1.116843976365 108.09298724 284.23781734 H 8 7 4 1.106294201842 115.11370743 297.20007776 H 9 8 7 1.103145005513 121.29359199 359.57618270 H 9 8 7 1.101160447016 121.65173422 179.92071816 H 10 1 2 1.103172051529 119.71654165 178.25587751 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842944315700 0.00000000 0.00000000 C 2 1 0 2.895213131985 111.88129518 0.00000000 C 3 2 1 2.914301125738 111.69705483 45.52554184 C 4 3 2 2.841295781714 111.50934781 174.75301233 C 5 4 3 2.538254904913 125.72215812 240.53619726 C 4 3 2 2.944197519947 110.14495308 298.81292030 C 7 4 3 2.852314864881 111.16341378 166.50605325 C 8 7 4 2.537940802332 125.48103667 117.49704895 C 1 2 3 2.546922876549 123.13751860 346.08548828 H 1 2 3 2.085558130141 117.68461437 165.24887137 H 2 1 3 2.101308757719 109.78737313 237.18967163 H 2 1 3 2.108226775217 109.48019339 122.58474232 H 3 2 1 2.102969100530 109.52819803 285.10701093 H 3 2 1 2.096158365662 110.69596073 167.92290583 H 4 3 2 2.105651492358 107.87402677 55.71856289 H 5 4 3 2.092445537280 115.22819064 60.31662006 H 6 5 4 2.084577156531 121.27741779 359.34705769 H 6 5 4 2.080921678229 121.69259624 179.64265077 H 7 4 3 2.110529249649 108.09298724 284.23781734 H 8 7 4 2.090593065027 115.11370743 297.20007776 H 9 8 7 2.084641946423 121.29359199 359.57618270 H 9 8 7 2.080891674366 121.65173422 179.92071816 H 10 1 2 2.084693055985 119.71654165 178.25587751 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 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 ... 644 # of shells in Aux-J ... 220 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 = 102 => 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 ... 5253 Shell pairs after pre-screening ... 4841 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 12119 la=0 lb=0: 1599 shell pairs la=1 lb=0: 1813 shell pairs la=1 lb=1: 541 shell pairs la=2 lb=0: 528 shell pairs la=2 lb=1: 310 shell pairs la=2 lb=2: 50 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.80 MB left = 4086.20 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.692557573213 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.294e-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 ... 104576 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4357 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 644 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 210 Nuclear Repulsion ENuc .... 506.6925575732 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6162893475082001 0.00e+00 5.14e-05 4.33e-04 5.60e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6162915301360954 -2.18e-06 2.72e-05 1.57e-04 5.51e-05 0.1 3 -388.6162917638073395 -2.34e-07 8.33e-06 9.46e-05 1.65e-05 0.1 4 -388.6162917379892860 2.58e-08 6.08e-06 6.85e-05 4.45e-05 0.1 5 -388.6162917723919463 -3.44e-08 3.38e-06 2.36e-05 3.94e-06 0.1 6 -388.6162917667207921 5.67e-09 2.07e-06 1.55e-05 5.41e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61629177130476 Eh -10574.78691 eV Components: Nuclear Repulsion : 506.69255757321321 Eh 13787.80545 eV Electronic Energy : -895.30884934451797 Eh -24362.59236 eV One Electron Energy: -1527.61347918434149 Eh -41568.47607 eV Two Electron Energy: 632.30462983982352 Eh 17205.88371 eV Virial components: Potential Energy : -772.47800584120046 Eh -21020.19519 eV Kinetic Energy : 383.86171406989564 Eh 10445.40827 eV Virial Ratio : 2.01238617326797 DFT components: N(Alpha) : 37.000062314400 electrons N(Beta) : 37.000062314400 electrons N(Total) : 74.000124628799 electrons E(X) : -56.309655205538 Eh E(C) : -2.426985748182 Eh E(XC) : -58.736640953720 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.6712e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5460e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0652e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.5354e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.4093e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.5513e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.909056 -269.6391 1 2.0000 -9.906649 -269.5736 2 2.0000 -9.901839 -269.4427 3 2.0000 -9.898887 -269.3624 4 2.0000 -9.898526 -269.3526 5 2.0000 -9.898127 -269.3417 6 2.0000 -9.895674 -269.2750 7 2.0000 -9.893933 -269.2276 8 2.0000 -9.890531 -269.1350 9 2.0000 -9.890325 -269.1294 10 2.0000 -0.765301 -20.8249 11 2.0000 -0.702361 -19.1122 12 2.0000 -0.695907 -18.9366 13 2.0000 -0.649079 -17.6623 14 2.0000 -0.635493 -17.2926 15 2.0000 -0.558471 -15.1968 16 2.0000 -0.541527 -14.7357 17 2.0000 -0.495068 -13.4715 18 2.0000 -0.489238 -13.3128 19 2.0000 -0.459165 -12.4945 20 2.0000 -0.437773 -11.9124 21 2.0000 -0.402345 -10.9484 22 2.0000 -0.396246 -10.7824 23 2.0000 -0.389108 -10.5882 24 2.0000 -0.378936 -10.3114 25 2.0000 -0.367417 -9.9979 26 2.0000 -0.358544 -9.7565 27 2.0000 -0.339073 -9.2267 28 2.0000 -0.325821 -8.8660 29 2.0000 -0.310291 -8.4434 30 2.0000 -0.310011 -8.4358 31 2.0000 -0.287875 -7.8335 32 2.0000 -0.281431 -7.6581 33 2.0000 -0.273507 -7.4425 34 2.0000 -0.228167 -6.2087 35 2.0000 -0.223938 -6.0937 36 2.0000 -0.212024 -5.7695 37 0.0000 -0.031379 -0.8539 38 0.0000 -0.020801 -0.5660 39 0.0000 -0.005131 -0.1396 40 0.0000 0.039897 1.0857 41 0.0000 0.040609 1.1050 42 0.0000 0.068550 1.8653 43 0.0000 0.070053 1.9062 44 0.0000 0.079840 2.1726 45 0.0000 0.085480 2.3260 46 0.0000 0.096581 2.6281 47 0.0000 0.098822 2.6891 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.100224 1 C : 0.071022 2 C : 0.019618 3 C : -0.087614 4 C : -0.001167 5 C : -0.045603 6 C : 0.022278 7 C : -0.022090 8 C : -0.048146 9 C : -0.020338 10 H : 0.003479 11 H : 0.022580 12 H : 0.028367 13 H : 0.014599 14 H : 0.017464 15 H : 0.002425 16 H : 0.001556 17 H : 0.022624 18 H : 0.028533 19 H : 0.011810 20 H : 0.005690 21 H : 0.022751 22 H : 0.030057 23 H : 0.000328 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.182355 s : 3.182355 pz : 1.000778 p : 2.886005 px : 0.951393 py : 0.933833 dz2 : 0.003806 d : 0.031864 dxz : 0.004861 dyz : 0.003909 dx2y2 : 0.008345 dxy : 0.010943 1 C s : 2.935251 s : 2.935251 pz : 1.006233 p : 2.960623 px : 0.964982 py : 0.989407 dz2 : 0.008970 d : 0.033105 dxz : 0.005300 dyz : 0.003546 dx2y2 : 0.008422 dxy : 0.006867 2 C s : 3.018022 s : 3.018022 pz : 0.998569 p : 2.930141 px : 0.991392 py : 0.940180 dz2 : 0.008674 d : 0.032218 dxz : 0.003559 dyz : 0.005174 dx2y2 : 0.008502 dxy : 0.006310 3 C s : 3.116331 s : 3.116331 pz : 1.002206 p : 2.931343 px : 0.949529 py : 0.979608 dz2 : 0.009391 d : 0.039940 dxz : 0.005959 dyz : 0.005461 dx2y2 : 0.009315 dxy : 0.009815 4 C s : 3.150191 s : 3.150191 pz : 0.929255 p : 2.818976 px : 0.947165 py : 0.942557 dz2 : 0.009330 d : 0.032000 dxz : 0.004428 dyz : 0.006062 dx2y2 : 0.006376 dxy : 0.005805 5 C s : 3.126405 s : 3.126405 pz : 0.928746 p : 2.896304 px : 0.988748 py : 0.978810 dz2 : 0.007426 d : 0.022894 dxz : 0.003151 dyz : 0.005132 dx2y2 : 0.003067 dxy : 0.004119 6 C s : 3.025109 s : 3.025109 pz : 1.007905 p : 2.912268 px : 0.938344 py : 0.966019 dz2 : 0.009688 d : 0.040344 dxz : 0.005732 dyz : 0.005709 dx2y2 : 0.008902 dxy : 0.010312 7 C s : 3.164932 s : 3.164932 pz : 0.929258 p : 2.825026 px : 0.948203 py : 0.947565 dz2 : 0.009299 d : 0.032132 dxz : 0.003943 dyz : 0.006766 dx2y2 : 0.006164 dxy : 0.005960 8 C s : 3.127213 s : 3.127213 pz : 0.931110 p : 2.898098 px : 0.994568 py : 0.972419 dz2 : 0.007438 d : 0.022835 dxz : 0.002778 dyz : 0.005481 dx2y2 : 0.003089 dxy : 0.004049 9 C s : 3.170714 s : 3.170714 pz : 1.005016 p : 2.818710 px : 0.852133 py : 0.961562 dz2 : 0.003640 d : 0.030914 dxz : 0.002516 dyz : 0.006050 dx2y2 : 0.010649 dxy : 0.008058 10 H s : 0.974424 s : 0.974424 pz : 0.005003 p : 0.022096 px : 0.006956 py : 0.010138 11 H s : 0.955412 s : 0.955412 pz : 0.005992 p : 0.022008 px : 0.005108 py : 0.010909 12 H s : 0.949408 s : 0.949408 pz : 0.012807 p : 0.022225 px : 0.004537 py : 0.004882 13 H s : 0.963657 s : 0.963657 pz : 0.012683 p : 0.021744 px : 0.004850 py : 0.004211 14 H s : 0.960896 s : 0.960896 pz : 0.005900 p : 0.021640 px : 0.011849 py : 0.003890 15 H s : 0.977075 s : 0.977075 pz : 0.012786 p : 0.020500 px : 0.003887 py : 0.003827 16 H s : 0.976106 s : 0.976106 pz : 0.013321 p : 0.022338 px : 0.004892 py : 0.004125 17 H s : 0.954315 s : 0.954315 pz : 0.013402 p : 0.023062 px : 0.005130 py : 0.004529 18 H s : 0.948413 s : 0.948413 pz : 0.005776 p : 0.023054 px : 0.008008 py : 0.009269 19 H s : 0.967141 s : 0.967141 pz : 0.012811 p : 0.021048 px : 0.003947 py : 0.004290 20 H s : 0.972062 s : 0.972062 pz : 0.013408 p : 0.022247 px : 0.004932 py : 0.003907 21 H s : 0.954161 s : 0.954161 pz : 0.013441 p : 0.023088 px : 0.005190 py : 0.004456 22 H s : 0.946894 s : 0.946894 pz : 0.005767 p : 0.023049 px : 0.007347 py : 0.009935 23 H s : 0.977409 s : 0.977409 pz : 0.005210 p : 0.022263 px : 0.013392 py : 0.003662 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.044914 1 C : -0.048650 2 C : -0.032313 3 C : -0.032949 4 C : -0.021666 5 C : -0.068973 6 C : -0.036427 7 C : -0.019897 8 C : -0.069570 9 C : -0.040911 10 H : 0.028247 11 H : 0.036847 12 H : 0.037443 13 H : 0.027513 14 H : 0.030005 15 H : 0.030078 16 H : 0.026741 17 H : 0.024629 18 H : 0.027750 19 H : 0.036605 20 H : 0.028138 21 H : 0.024457 22 H : 0.028273 23 H : 0.029546 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.881208 s : 2.881208 pz : 0.991203 p : 3.079130 px : 1.027941 py : 1.059986 dz2 : 0.008353 d : 0.084576 dxz : 0.010540 dyz : 0.009766 dx2y2 : 0.025793 dxy : 0.030124 1 C s : 2.841857 s : 2.841857 pz : 1.053162 p : 3.120339 px : 1.031787 py : 1.035391 dz2 : 0.023817 d : 0.086454 dxz : 0.012444 dyz : 0.009248 dx2y2 : 0.023122 dxy : 0.017824 2 C s : 2.849925 s : 2.849925 pz : 1.056895 p : 3.098760 px : 1.036876 py : 1.004990 dz2 : 0.023179 d : 0.083628 dxz : 0.009222 dyz : 0.011591 dx2y2 : 0.021691 dxy : 0.017946 3 C s : 2.850041 s : 2.850041 pz : 1.050527 p : 3.082066 px : 1.009249 py : 1.022289 dz2 : 0.025894 d : 0.100842 dxz : 0.014591 dyz : 0.011685 dx2y2 : 0.023538 dxy : 0.025134 4 C s : 2.887676 s : 2.887676 pz : 1.051364 p : 3.048399 px : 0.974116 py : 1.022919 dz2 : 0.025476 d : 0.085591 dxz : 0.011362 dyz : 0.018417 dx2y2 : 0.014303 dxy : 0.016033 5 C s : 2.897787 s : 2.897787 pz : 1.050072 p : 3.106540 px : 1.016164 py : 1.040304 dz2 : 0.021190 d : 0.064645 dxz : 0.008613 dyz : 0.015853 dx2y2 : 0.007033 dxy : 0.011956 6 C s : 2.847428 s : 2.847428 pz : 1.048082 p : 3.086418 px : 1.014482 py : 1.023854 dz2 : 0.025922 d : 0.102582 dxz : 0.014106 dyz : 0.013006 dx2y2 : 0.022162 dxy : 0.027386 7 C s : 2.889935 s : 2.889935 pz : 1.053394 p : 3.044732 px : 0.966132 py : 1.025206 dz2 : 0.025381 d : 0.085230 dxz : 0.009808 dyz : 0.020130 dx2y2 : 0.014214 dxy : 0.015697 8 C s : 2.898210 s : 2.898210 pz : 1.050296 p : 3.106735 px : 1.011638 py : 1.044802 dz2 : 0.021327 d : 0.064625 dxz : 0.007345 dyz : 0.017104 dx2y2 : 0.007614 dxy : 0.011235 9 C s : 2.883388 s : 2.883388 pz : 1.001761 p : 3.073750 px : 1.031838 py : 1.040151 dz2 : 0.008258 d : 0.083773 dxz : 0.006208 dyz : 0.013791 dx2y2 : 0.030923 dxy : 0.024594 10 H s : 0.905016 s : 0.905016 pz : 0.014728 p : 0.066737 px : 0.022761 py : 0.029248 11 H s : 0.898697 s : 0.898697 pz : 0.015692 p : 0.064456 px : 0.015224 py : 0.033540 12 H s : 0.898370 s : 0.898370 pz : 0.038746 p : 0.064187 px : 0.013136 py : 0.012305 13 H s : 0.907901 s : 0.907901 pz : 0.039008 p : 0.064586 px : 0.012397 py : 0.013181 14 H s : 0.904947 s : 0.904947 pz : 0.015776 p : 0.065048 px : 0.036693 py : 0.012579 15 H s : 0.905142 s : 0.905142 pz : 0.039872 p : 0.064780 px : 0.012551 py : 0.012357 16 H s : 0.907745 s : 0.907745 pz : 0.039782 p : 0.065514 px : 0.014015 py : 0.011717 17 H s : 0.908823 s : 0.908823 pz : 0.040344 p : 0.066548 px : 0.014460 py : 0.011744 18 H s : 0.905478 s : 0.905478 pz : 0.016227 p : 0.066772 px : 0.023658 py : 0.026888 19 H s : 0.898477 s : 0.898477 pz : 0.039896 p : 0.064918 px : 0.012338 py : 0.012684 20 H s : 0.906042 s : 0.906042 pz : 0.040260 p : 0.065821 px : 0.014207 py : 0.011354 21 H s : 0.908947 s : 0.908947 pz : 0.040461 p : 0.066596 px : 0.014747 py : 0.011389 22 H s : 0.904928 s : 0.904928 pz : 0.016192 p : 0.066800 px : 0.021677 py : 0.028931 23 H s : 0.903094 s : 0.903094 pz : 0.015338 p : 0.067360 px : 0.040847 py : 0.011175 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.1002 6.0000 -0.1002 4.0138 4.0138 0.0000 1 C 5.9290 6.0000 0.0710 3.9843 3.9843 0.0000 2 C 5.9804 6.0000 0.0196 4.0402 4.0402 0.0000 3 C 6.0876 6.0000 -0.0876 4.0078 4.0078 0.0000 4 C 6.0012 6.0000 -0.0012 4.0329 4.0329 0.0000 5 C 6.0456 6.0000 -0.0456 3.9400 3.9400 0.0000 6 C 5.9777 6.0000 0.0223 3.8579 3.8579 0.0000 7 C 6.0221 6.0000 -0.0221 4.0390 4.0390 0.0000 8 C 6.0481 6.0000 -0.0481 3.9403 3.9403 0.0000 9 C 6.0203 6.0000 -0.0203 3.9466 3.9466 0.0000 10 H 0.9965 1.0000 0.0035 0.9809 0.9809 0.0000 11 H 0.9774 1.0000 0.0226 0.9769 0.9769 0.0000 12 H 0.9716 1.0000 0.0284 0.9796 0.9796 -0.0000 13 H 0.9854 1.0000 0.0146 0.9840 0.9840 0.0000 14 H 0.9825 1.0000 0.0175 0.9813 0.9813 0.0000 15 H 0.9976 1.0000 0.0024 0.9911 0.9911 0.0000 16 H 0.9984 1.0000 0.0016 0.9871 0.9871 0.0000 17 H 0.9774 1.0000 0.0226 0.9846 0.9846 0.0000 18 H 0.9715 1.0000 0.0285 0.9742 0.9742 0.0000 19 H 0.9882 1.0000 0.0118 0.9940 0.9940 -0.0000 20 H 0.9943 1.0000 0.0057 0.9872 0.9872 0.0000 21 H 0.9772 1.0000 0.0228 0.9858 0.9858 0.0000 22 H 0.9699 1.0000 0.0301 0.9743 0.9743 0.0000 23 H 0.9997 1.0000 0.0003 0.9859 0.9859 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0369 B( 0-C , 9-C ) : 1.9090 B( 0-C , 10-H ) : 0.9523 B( 1-C , 2-C ) : 1.0986 B( 1-C , 11-H ) : 0.9173 B( 1-C , 12-H ) : 0.9062 B( 2-C , 3-C ) : 1.0350 B( 2-C , 13-H ) : 0.9243 B( 2-C , 14-H ) : 0.9287 B( 3-C , 4-C ) : 1.0275 B( 3-C , 6-C ) : 0.9816 B( 3-C , 15-H ) : 0.9117 B( 4-C , 5-C ) : 2.0055 B( 4-C , 16-H ) : 0.9437 B( 5-C , 17-H ) : 0.9450 B( 5-C , 18-H ) : 0.9387 B( 6-C , 7-C ) : 1.0176 B( 6-C , 9-C ) : 0.9738 B( 6-C , 19-H ) : 0.8814 B( 7-C , 8-C ) : 1.9972 B( 7-C , 20-H ) : 0.9500 B( 8-C , 21-H ) : 0.9443 B( 8-C , 22-H ) : 0.9403 B( 9-C , 23-H ) : 0.9580 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.203 sec Sum of individual times .... 1.100 sec ( 91.5%) SCF preparation .... 0.425 sec ( 35.4%) Fock matrix formation .... 0.582 sec ( 48.4%) Startup .... 0.001 sec ( 0.3% of F) Split-RI-J .... 0.230 sec ( 39.6% of F) XC integration .... 0.409 sec ( 70.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.138 sec ( 33.9% of XC) Density eval. .... 0.082 sec ( 20.1% of XC) XC-Functional eval. .... 0.022 sec ( 5.4% of XC) XC-Potential eval. .... 0.087 sec ( 21.4% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.006 sec ( 0.5%) Total Energy calculation .... 0.004 sec ( 0.3%) Population analysis .... 0.032 sec ( 2.7%) Orbital Transformation .... 0.007 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.008 sec ( 0.7%) SOSCF solution .... 0.036 sec ( 3.0%) Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.024774685 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.641066456016 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 24 Number of basis functions ... 210 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 ... 0.138085 0.042849 -0.020160 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 : -388.6162917713047591 Eh Basis : AO X Y Z Electronic contribution: 1.693439475 0.767224913 -0.231400436 Nuclear contribution : -1.796023637 -0.557315384 0.262216715 ----------------------------------------- Total Dipole Moment : -0.102584163 0.209909529 0.030816279 ----------------------------------------- Magnitude (a.u.) : 0.235658999 Magnitude (Debye) : 0.598997573 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.055175 0.039383 0.024755 Rotational constants in MHz : 1654.102557 1180.685309 742.137510 Dipole components along the rotational axes: x,y,z [a.u.] : 0.208936 0.108799 -0.006602 x,y,z [Debye]: 0.531074 0.276545 -0.016780 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 11.3 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 81.637 sec (= 1.361 min) Startup calculation ... 16.643 sec (= 0.277 min) 20.4 % SCF iterations ... 41.889 sec (= 0.698 min) 51.3 % Property calculations ... 0.682 sec (= 0.011 min) 0.8 % SCF Gradient evaluation ... 22.340 sec (= 0.372 min) 27.4 % Geometry relaxation ... 0.082 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 32 seconds 283 msec