***************** * 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 11:52:34 2026 * Host name: algochem-pc1 * Process ID: 28930 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,6} *********************************** *************************************** 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 .... 60 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 .... 97 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3259 0.790660 2. B(C 2,C 1) 1.4858 0.439474 3. B(C 3,C 2) 1.4756 0.456147 4. B(C 4,C 3) 1.3307 0.776830 5. B(C 5,C 4) 1.4743 0.458477 6. B(C 6,C 5) 1.5350 0.366747 7. B(C 7,C 2) 1.5130 0.397668 8. B(C 7,C 6) 1.5145 0.395524 9. B(H 8,C 0) 1.0777 0.376694 10. B(H 9,C 0) 1.0782 0.376030 11. B(H 10,C 1) 1.1039 0.342131 12. B(H 11,C 2) 1.1178 0.325150 13. B(H 12,C 3) 1.1058 0.339770 14. B(H 13,C 4) 1.1025 0.343958 15. B(H 14,C 5) 1.1298 0.311111 16. B(H 15,C 5) 1.0957 0.352693 17. B(H 16,C 6) 1.1070 0.338260 18. B(H 17,C 6) 1.1149 0.328680 19. B(H 18,C 7) 1.1010 0.345851 20. B(H 19,C 7) 1.1215 0.320716 21. A(C 1,C 0,H 8) 119.0630 0.370698 22. A(H 8,C 0,H 9) 123.2379 0.294916 23. A(C 1,C 0,H 9) 117.6992 0.370585 24. A(C 0,C 1,H 10) 120.8403 0.364628 25. A(C 0,C 1,C 2) 123.7815 0.426268 26. A(C 2,C 1,H 10) 115.3781 0.330321 27. A(C 3,C 2,C 7) 109.7983 0.380126 28. A(C 1,C 2,C 3) 111.2534 0.386788 29. A(C 7,C 2,H 11) 105.4476 0.322219 30. A(C 1,C 2,C 7) 107.0263 0.377682 31. A(C 1,C 2,H 11) 110.0879 0.327556 32. A(C 3,C 2,H 11) 112.9042 0.329575 33. A(C 2,C 3,C 4) 124.2042 0.427767 34. A(C 4,C 3,H 12) 119.8113 0.363099 35. A(C 2,C 3,H 12) 115.9844 0.331982 36. A(C 5,C 4,H 13) 122.7017 0.332938 37. A(C 3,C 4,H 13) 115.3716 0.363860 38. A(C 3,C 4,C 5) 121.9268 0.428158 39. A(H 14,C 5,H 15) 111.7111 0.283352 40. A(C 6,C 5,H 15) 111.9792 0.322239 41. A(C 4,C 5,H 15) 112.9614 0.334326 42. A(C 6,C 5,H 14) 103.9034 0.315709 43. A(C 4,C 5,H 14) 108.5327 0.327459 44. A(C 4,C 5,C 6) 107.2516 0.375170 45. A(C 7,C 6,H 17) 108.3179 0.322504 46. A(C 5,C 6,H 17) 109.6766 0.318546 47. A(C 7,C 6,H 16) 111.0604 0.324027 48. A(C 5,C 6,H 16) 110.5381 0.320043 49. A(C 5,C 6,C 7) 103.6828 0.365762 50. A(H 16,C 6,H 17) 113.1253 0.283931 51. A(H 18,C 7,H 19) 110.3271 0.283828 52. A(C 2,C 7,C 6) 107.2233 0.370879 53. A(C 6,C 7,H 19) 108.5539 0.321211 54. A(C 2,C 7,H 19) 105.7374 0.321496 55. A(C 6,C 7,H 18) 112.4512 0.325211 56. A(C 2,C 7,H 18) 112.2435 0.325500 57. D(C 2,C 1,C 0,H 8) 179.9999 0.045061 58. D(C 2,C 1,C 0,H 9) -0.0037 0.045061 59. D(H 10,C 1,C 0,H 9) 179.9917 0.045061 60. D(H 10,C 1,C 0,H 8) -0.0047 0.045061 61. D(C 3,C 2,C 1,H 10) 59.9462 0.014252 62. D(C 7,C 2,C 1,C 0) 119.9951 0.014252 63. D(H 11,C 2,C 1,C 0) 5.8781 0.014252 64. D(C 3,C 2,C 1,C 0) -120.0581 0.014252 65. D(C 7,C 2,C 1,H 10) -60.0005 0.014252 66. D(C 4,C 3,C 2,H 11) 106.6674 0.015341 67. D(H 12,C 3,C 2,C 7) 169.3171 0.015341 68. D(H 12,C 3,C 2,C 1) 51.0272 0.015341 69. D(C 4,C 3,C 2,C 7) -10.6821 0.015341 70. D(C 4,C 3,C 2,C 1) -128.9720 0.015341 71. D(C 5,C 4,C 3,C 2) -0.0002 0.043339 72. D(H 13,C 4,C 3,H 12) -0.0029 0.043339 73. D(H 13,C 4,C 3,C 2) 179.9963 0.043339 74. D(C 5,C 4,C 3,H 12) -179.9994 0.043339 75. D(H 14,C 5,C 4,H 13) -94.8908 0.015498 76. D(H 14,C 5,C 4,C 3) 85.1054 0.015498 77. D(C 6,C 5,C 4,H 13) 153.4264 0.015498 78. D(H 15,C 5,C 4,C 3) -150.4392 0.015498 79. D(C 6,C 5,C 4,C 3) -26.5774 0.015498 80. D(H 16,C 6,C 5,H 15) -54.2664 0.010764 81. D(H 16,C 6,C 5,H 14) 66.4553 0.010764 82. D(H 16,C 6,C 5,C 4) -178.7269 0.010764 83. D(C 7,C 6,C 5,H 15) -173.3550 0.010764 84. D(C 7,C 6,C 5,H 14) -52.6333 0.010764 85. D(C 7,C 6,C 5,C 4) 62.1845 0.010764 86. D(C 6,C 7,C 2,C 3) 48.1335 0.012552 87. D(C 6,C 7,C 2,C 1) 169.0084 0.012552 88. D(H 18,C 7,C 6,H 17) -82.9063 0.012423 89. D(H 18,C 7,C 6,H 16) 41.8999 0.012423 90. D(C 2,C 7,C 6,H 17) 40.9363 0.012423 91. D(C 2,C 7,C 6,H 16) 165.7425 0.012423 92. D(C 2,C 7,C 6,C 5) -75.5282 0.012423 93. D(H 18,C 7,C 2,H 11) 50.1906 0.012552 94. D(H 18,C 7,C 6,C 5) 160.6292 0.012423 95. D(H 18,C 7,C 2,C 3) 172.1031 0.012552 96. D(H 18,C 7,C 2,C 1) -67.0220 0.012552 97. D(C 6,C 7,C 2,H 11) -73.7791 0.012552 ----------------------------------------------------------------- Number of atoms .... 20 Number of degrees of freedom .... 97 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.088606 -0.359241 0.314583 C 1.858366 0.019467 0.632588 C 0.693751 -0.103599 -0.281774 C 0.089984 1.213962 -0.559285 C -1.206854 1.484146 -0.432752 C -2.176452 0.464280 0.006766 C -1.605327 -0.905609 -0.385038 C -0.316643 -0.995827 0.405367 H 3.878039 -0.234895 1.037666 H 3.245875 -0.779992 -0.665614 H 1.638803 0.456602 1.622222 H 0.990810 -0.650294 -1.210396 H 0.786630 2.005792 -0.891737 H -1.500184 2.518048 -0.678669 H -2.186296 0.441319 1.136296 H -3.179642 0.623070 -0.404162 H -2.304992 -1.714361 -0.098843 H -1.351571 -0.909959 -1.470618 H 0.042801 -2.031541 0.506741 H -0.485706 -0.541366 1.416658 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.836619 -0.678867 0.594476 1 C 6.0000 0 12.011 3.511803 0.036787 1.195418 2 C 6.0000 0 12.011 1.310999 -0.195774 -0.532476 3 C 6.0000 0 12.011 0.170045 2.294056 -1.056895 4 C 6.0000 0 12.011 -2.280624 2.804629 -0.817783 5 C 6.0000 0 12.011 -4.112898 0.877362 0.012786 6 C 6.0000 0 12.011 -3.033628 -1.711353 -0.727616 7 C 6.0000 0 12.011 -0.598369 -1.881840 0.766033 8 H 1.0000 0 1.008 7.328432 -0.443887 1.960905 9 H 1.0000 0 1.008 6.133815 -1.473971 -1.257828 10 H 1.0000 0 1.008 3.096889 0.862853 3.065555 11 H 1.0000 0 1.008 1.872360 -1.228878 -2.287317 12 H 1.0000 0 1.008 1.486515 3.790398 -1.685139 13 H 1.0000 0 1.008 -2.834937 4.758421 -1.282499 14 H 1.0000 0 1.008 -4.131501 0.833972 2.147288 15 H 1.0000 0 1.008 -6.008653 1.177432 -0.763755 16 H 1.0000 0 1.008 -4.355804 -3.239673 -0.186786 17 H 1.0000 0 1.008 -2.554099 -1.719573 -2.779065 18 H 1.0000 0 1.008 0.080882 -3.839056 0.957602 19 H 1.0000 0 1.008 -0.917851 -1.023033 2.677096 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.325910022169 0.00000000 0.00000000 C 2 1 0 1.485776297302 123.78154558 0.00000000 C 3 2 1 1.475640177730 111.25335622 239.94188573 C 4 3 2 1.330713640190 124.20423456 231.02799005 C 5 4 3 1.474253374384 121.92678403 0.00000000 C 6 5 4 1.535021176519 107.25159206 333.42259460 C 3 2 1 1.512986977175 107.02631765 119.99514204 H 1 2 3 1.077736245143 119.06297794 179.99987102 H 1 2 3 1.078216629983 117.69915200 0.00000000 H 2 1 3 1.103934043840 120.84030781 179.99541466 H 3 2 1 1.117791703042 110.08790781 5.87806914 H 4 3 2 1.105818579388 115.98444310 51.02724051 H 5 4 3 1.102484015935 115.37155533 179.99629142 H 6 5 4 1.129806236820 108.53270162 85.10544160 H 6 5 4 1.095657912573 112.96135897 209.56075207 H 7 6 5 1.107031385171 110.53811523 181.27306901 H 7 6 5 1.114851993063 109.67659004 306.67983205 H 8 3 2 1.100990538928 112.24346922 292.97803230 H 8 3 2 1.121528682277 105.73740360 53.32078027 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.505606820121 0.00000000 0.00000000 C 2 1 0 2.807710298173 123.78154558 0.00000000 C 3 2 1 2.788555808121 111.25335622 239.94188573 C 4 3 2 2.514684342633 124.20423456 231.02799005 C 5 4 3 2.785935129596 121.92678403 0.00000000 C 6 5 4 2.900769633391 107.25159206 333.42259460 C 3 2 1 2.859131031050 107.02631765 119.99514204 H 1 2 3 2.036626347920 119.06297794 179.99987102 H 1 2 3 2.037534143707 117.69915200 0.00000000 H 2 1 3 2.086133012771 120.84030781 179.99541466 H 3 2 1 2.112320193519 110.08790781 5.87806914 H 4 3 2 2.089694268845 115.98444310 51.02724051 H 5 4 3 2.083392857144 115.37155533 179.99629142 H 6 5 4 2.135024371986 108.53270162 85.10544160 H 6 5 4 2.070493391227 112.96135897 209.56075207 H 7 6 5 2.091986139629 110.53811523 181.27306901 H 7 6 5 2.106764946745 109.67659004 306.67983205 H 8 3 2 2.080570594611 112.24346922 292.97803230 H 8 3 2 2.119382060842 105.73740360 53.32078027 --------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 ************************************************************ * 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 ... 20 Number of basis functions ... 172 Number of shells ... 84 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 ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => 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 ... 3570 Shell pairs after pre-screening ... 3391 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8872 la=0 lb=0: 1124 shell pairs la=1 lb=0: 1275 shell pairs la=1 lb=1: 383 shell pairs la=2 lb=0: 364 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 35 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.66 MB left = 4088.34 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 366.631014875217 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.377e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86215 Total number of batches ... 1357 Average number of points per batch ... 63 Average number of grid points per atom ... 4311 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.2 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 .... 524 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 60 Basis Dimension Dim .... 172 Nuclear Repulsion ENuc .... 366.6310148752 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.0 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 59.994300855 EX = -44.462631575 EC = -1.969937799 EX+EC = -46.432569373 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 10.3 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -311.1630732929593819 0.00e+00 1.01e-02 6.33e-02 1.45e-01 0.700 0.1 2 -311.2607667571604111 -9.77e-02 7.40e-03 3.97e-02 7.56e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -311.2957944200641691 -3.50e-02 3.06e-03 1.27e-02 2.67e-02 0.700 0.1 4 -311.3162269403259756 -2.04e-02 4.91e-03 2.55e-02 9.23e-03 0.000 0.1 5 -311.3620585937581495 -4.58e-02 1.24e-03 6.36e-03 7.08e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -311.3624884335250158 -4.30e-04 4.62e-04 2.80e-03 1.25e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -311.3625178975594849 -2.95e-05 3.20e-04 2.21e-03 1.86e-04 0.1 8 -311.3625186014008364 -7.04e-07 7.37e-05 1.05e-03 2.72e-04 0.1 9 -311.3625204242246696 -1.82e-06 1.00e-04 6.91e-04 1.70e-04 0.1 10 -311.3625200478798547 3.76e-07 4.59e-05 3.97e-04 1.66e-04 0.1 11 -311.3625209017364455 -8.54e-07 3.04e-05 2.45e-04 3.55e-05 0.1 12 -311.3625208670508187 3.47e-08 1.25e-05 1.49e-04 7.08e-05 0.1 13 -311.3625209240178151 -5.70e-08 1.47e-05 1.09e-04 1.40e-05 0.1 14 -311.3625209267937066 -2.78e-09 7.82e-06 5.94e-05 8.66e-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 : -311.36252093134289 Eh -8472.60493 eV Components: Nuclear Repulsion : 366.63101487521698 Eh 9976.53711 eV Electronic Energy : -677.99353580655986 Eh -18449.14205 eV One Electron Energy: -1144.97852742144642 Eh -31156.44969 eV Two Electron Energy: 466.98499161488655 Eh 12707.30765 eV Virial components: Potential Energy : -619.39849301175730 Eh -16854.68987 eV Kinetic Energy : 308.03597208041441 Eh 8382.08494 eV Virial Ratio : 2.01079922201443 DFT components: N(Alpha) : 30.000052543003 electrons N(Beta) : 30.000052543003 electrons N(Total) : 60.000105086006 electrons E(X) : -45.440963409883 Eh E(C) : -1.978511924655 Eh E(XC) : -47.419475334538 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.7759e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.9413e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.8238e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2474e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.6628e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0143e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.897724 -269.3308 1 2.0000 -9.896707 -269.3031 2 2.0000 -9.892396 -269.1858 3 2.0000 -9.892376 -269.1852 4 2.0000 -9.890421 -269.1320 5 2.0000 -9.890079 -269.1227 6 2.0000 -9.887004 -269.0391 7 2.0000 -9.881449 -268.8879 8 2.0000 -0.775929 -21.1141 9 2.0000 -0.707891 -19.2627 10 2.0000 -0.663594 -18.0573 11 2.0000 -0.644537 -17.5387 12 2.0000 -0.551675 -15.0118 13 2.0000 -0.532084 -14.4787 14 2.0000 -0.491754 -13.3813 15 2.0000 -0.469754 -12.7827 16 2.0000 -0.448409 -12.2018 17 2.0000 -0.408782 -11.1235 18 2.0000 -0.388238 -10.5645 19 2.0000 -0.373723 -10.1695 20 2.0000 -0.364831 -9.9275 21 2.0000 -0.350842 -9.5469 22 2.0000 -0.338015 -9.1979 23 2.0000 -0.326218 -8.8768 24 2.0000 -0.312530 -8.5044 25 2.0000 -0.296463 -8.0672 26 2.0000 -0.275049 -7.4845 27 2.0000 -0.262672 -7.1477 28 2.0000 -0.229222 -6.2375 29 2.0000 -0.210833 -5.7371 30 0.0000 -0.032389 -0.8814 31 0.0000 0.000629 0.0171 32 0.0000 0.042103 1.1457 33 0.0000 0.044324 1.2061 34 0.0000 0.070916 1.9297 35 0.0000 0.076039 2.0691 36 0.0000 0.092072 2.5054 37 0.0000 0.093784 2.5520 38 0.0000 0.099001 2.6940 39 0.0000 0.111858 3.0438 40 0.0000 0.132847 3.6149 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.014211 1 C : -0.040874 2 C : -0.021142 3 C : -0.033959 4 C : -0.082480 5 C : 0.070931 6 C : -0.007718 7 C : -0.020116 8 H : 0.018786 9 H : 0.011628 10 H : 0.003955 11 H : 0.014974 12 H : -0.003869 13 H : -0.004114 14 H : 0.034665 15 H : 0.012624 16 H : 0.009807 17 H : 0.027451 18 H : 0.009335 19 H : 0.014328 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.096558 s : 3.096558 pz : 0.902860 p : 2.893383 px : 0.975479 py : 1.015044 dz2 : 0.004627 d : 0.024271 dxz : 0.008502 dyz : 0.001772 dx2y2 : 0.004708 dxy : 0.004662 1 C s : 3.158326 s : 3.158326 pz : 0.943340 p : 2.848014 px : 0.945914 py : 0.958760 dz2 : 0.007076 d : 0.034535 dxz : 0.010279 dyz : 0.003156 dx2y2 : 0.006336 dxy : 0.007687 2 C s : 3.005112 s : 3.005112 pz : 1.000363 p : 2.971234 px : 0.996432 py : 0.974438 dz2 : 0.007350 d : 0.044795 dxz : 0.009585 dyz : 0.009124 dx2y2 : 0.009168 dxy : 0.009568 3 C s : 3.161145 s : 3.161145 pz : 0.997451 p : 2.839422 px : 0.933121 py : 0.908850 dz2 : 0.002188 d : 0.033393 dxz : 0.006540 dyz : 0.003659 dx2y2 : 0.008856 dxy : 0.012149 4 C s : 3.169531 s : 3.169531 pz : 0.985317 p : 2.878775 px : 1.004029 py : 0.889429 dz2 : 0.003048 d : 0.034174 dxz : 0.007371 dyz : 0.002440 dx2y2 : 0.011550 dxy : 0.009764 5 C s : 2.960806 s : 2.960806 pz : 0.986832 p : 2.933726 px : 0.994411 py : 0.952483 dz2 : 0.008579 d : 0.034537 dxz : 0.004560 dyz : 0.004954 dx2y2 : 0.008256 dxy : 0.008186 6 C s : 3.037472 s : 3.037472 pz : 0.982711 p : 2.936495 px : 0.967563 py : 0.986221 dz2 : 0.008689 d : 0.033751 dxz : 0.005948 dyz : 0.003998 dx2y2 : 0.006345 dxy : 0.008771 7 C s : 3.050662 s : 3.050662 pz : 0.991267 p : 2.934442 px : 0.963336 py : 0.979838 dz2 : 0.007920 d : 0.035012 dxz : 0.007081 dyz : 0.004787 dx2y2 : 0.007626 dxy : 0.007598 8 H s : 0.956731 s : 0.956731 pz : 0.008931 p : 0.024483 px : 0.010037 py : 0.005515 9 H s : 0.963659 s : 0.963659 pz : 0.012744 p : 0.024713 px : 0.005055 py : 0.006914 10 H s : 0.973791 s : 0.973791 pz : 0.011973 p : 0.022254 px : 0.004078 py : 0.006203 11 H s : 0.964026 s : 0.964026 pz : 0.010258 p : 0.021000 px : 0.004629 py : 0.006113 12 H s : 0.981743 s : 0.981743 pz : 0.005625 p : 0.022126 px : 0.007802 py : 0.008698 13 H s : 0.981603 s : 0.981603 pz : 0.005364 p : 0.022511 px : 0.004662 py : 0.012485 14 H s : 0.942911 s : 0.942911 pz : 0.012950 p : 0.022425 px : 0.004803 py : 0.004672 15 H s : 0.965238 s : 0.965238 pz : 0.005826 p : 0.022138 px : 0.011948 py : 0.004364 16 H s : 0.968674 s : 0.968674 pz : 0.004816 p : 0.021519 px : 0.007797 py : 0.008906 17 H s : 0.951110 s : 0.951110 pz : 0.012607 p : 0.021439 px : 0.004766 py : 0.004066 18 H s : 0.969004 s : 0.969004 pz : 0.004572 p : 0.021661 px : 0.004909 py : 0.012180 19 H s : 0.963712 s : 0.963712 pz : 0.011250 p : 0.021960 px : 0.004757 py : 0.005953 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.070786 1 C : -0.016105 2 C : -0.052952 3 C : -0.039425 4 C : -0.042319 5 C : -0.046906 6 C : -0.038224 7 C : -0.031115 8 H : 0.024052 9 H : 0.021487 10 H : 0.026908 11 H : 0.036361 12 H : 0.028062 13 H : 0.028265 14 H : 0.042148 15 H : 0.027087 16 H : 0.023622 17 H : 0.030301 18 H : 0.024171 19 H : 0.025370 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.879760 s : 2.879760 pz : 1.035198 p : 3.122269 px : 1.071384 py : 1.015688 dz2 : 0.013881 d : 0.068756 dxz : 0.024554 dyz : 0.005135 dx2y2 : 0.014040 dxy : 0.011145 1 C s : 2.880214 s : 2.880214 pz : 1.021389 p : 3.044830 px : 1.067119 py : 0.956322 dz2 : 0.018492 d : 0.091060 dxz : 0.029636 dyz : 0.007605 dx2y2 : 0.017683 dxy : 0.017645 2 C s : 2.827449 s : 2.827449 pz : 1.045360 p : 3.111314 px : 1.027440 py : 1.038514 dz2 : 0.017062 d : 0.114190 dxz : 0.026681 dyz : 0.023201 dx2y2 : 0.021928 dxy : 0.025318 3 C s : 2.869409 s : 2.869409 pz : 0.986017 p : 3.078994 px : 1.071258 py : 1.021719 dz2 : 0.005592 d : 0.091022 dxz : 0.014759 dyz : 0.008070 dx2y2 : 0.027123 dxy : 0.035478 4 C s : 2.870500 s : 2.870500 pz : 0.977355 p : 3.081061 px : 1.080925 py : 1.022781 dz2 : 0.007174 d : 0.090759 dxz : 0.016309 dyz : 0.005167 dx2y2 : 0.032403 dxy : 0.029706 5 C s : 2.839548 s : 2.839548 pz : 1.044765 p : 3.117427 px : 1.042612 py : 1.030051 dz2 : 0.023733 d : 0.089930 dxz : 0.011276 dyz : 0.011226 dx2y2 : 0.021392 dxy : 0.022302 6 C s : 2.846837 s : 2.846837 pz : 1.048394 p : 3.105310 px : 1.032686 py : 1.024230 dz2 : 0.023129 d : 0.086076 dxz : 0.016085 dyz : 0.008184 dx2y2 : 0.016332 dxy : 0.022347 7 C s : 2.844342 s : 2.844342 pz : 1.037972 p : 3.096655 px : 1.019488 py : 1.039195 dz2 : 0.019378 d : 0.090119 dxz : 0.019056 dyz : 0.012447 dx2y2 : 0.020076 dxy : 0.019162 8 H s : 0.904721 s : 0.904721 pz : 0.026936 p : 0.071227 px : 0.027956 py : 0.016335 9 H s : 0.907212 s : 0.907212 pz : 0.038358 p : 0.071301 px : 0.012523 py : 0.020419 10 H s : 0.907087 s : 0.907087 pz : 0.036283 p : 0.066005 px : 0.011958 py : 0.017765 11 H s : 0.899622 s : 0.899622 pz : 0.031346 p : 0.064018 px : 0.013970 py : 0.018702 12 H s : 0.905563 s : 0.905563 pz : 0.016909 p : 0.066375 px : 0.022017 py : 0.027450 13 H s : 0.904460 s : 0.904460 pz : 0.016011 p : 0.067274 px : 0.013228 py : 0.038035 14 H s : 0.894425 s : 0.894425 pz : 0.039377 p : 0.063427 px : 0.011694 py : 0.012356 15 H s : 0.906005 s : 0.906005 pz : 0.016827 p : 0.066909 px : 0.035868 py : 0.014214 16 H s : 0.911089 s : 0.911089 pz : 0.013864 p : 0.065290 px : 0.024128 py : 0.027298 17 H s : 0.905263 s : 0.905263 pz : 0.038757 p : 0.064436 px : 0.013876 py : 0.011802 18 H s : 0.909586 s : 0.909586 pz : 0.012671 p : 0.066243 px : 0.016500 py : 0.037072 19 H s : 0.910724 s : 0.910724 pz : 0.034798 p : 0.063907 px : 0.012774 py : 0.016335 ***************************** * 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 6.0142 6.0000 -0.0142 3.9401 3.9401 0.0000 1 C 6.0409 6.0000 -0.0409 4.0758 4.0758 -0.0000 2 C 6.0211 6.0000 -0.0211 3.9668 3.9668 -0.0000 3 C 6.0340 6.0000 -0.0340 3.9661 3.9661 -0.0000 4 C 6.0825 6.0000 -0.0825 4.0212 4.0212 -0.0000 5 C 5.9291 6.0000 0.0709 3.9868 3.9868 -0.0000 6 C 6.0077 6.0000 -0.0077 4.0909 4.0909 -0.0000 7 C 6.0201 6.0000 -0.0201 4.0502 4.0502 0.0000 8 H 0.9812 1.0000 0.0188 0.9741 0.9741 -0.0000 9 H 0.9884 1.0000 0.0116 0.9871 0.9871 0.0000 10 H 0.9960 1.0000 0.0040 0.9887 0.9887 -0.0000 11 H 0.9850 1.0000 0.0150 0.9850 0.9850 -0.0000 12 H 1.0039 1.0000 -0.0039 0.9837 0.9837 -0.0000 13 H 1.0041 1.0000 -0.0041 0.9815 0.9815 -0.0000 14 H 0.9653 1.0000 0.0347 0.9817 0.9817 0.0000 15 H 0.9874 1.0000 0.0126 0.9767 0.9767 0.0000 16 H 0.9902 1.0000 0.0098 0.9737 0.9737 0.0000 17 H 0.9725 1.0000 0.0275 0.9812 0.9812 0.0000 18 H 0.9907 1.0000 0.0093 0.9785 0.9785 0.0000 19 H 0.9857 1.0000 0.0143 0.9921 0.9921 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0041 B( 0-C , 8-H ) : 0.9377 B( 0-C , 9-H ) : 0.9434 B( 1-C , 2-C ) : 1.0252 B( 1-C , 10-H ) : 0.9456 B( 2-C , 3-C ) : 0.9881 B( 2-C , 7-C ) : 1.0474 B( 2-C , 11-H ) : 0.8819 B( 3-C , 4-C ) : 1.9213 B( 3-C , 12-H ) : 0.9591 B( 4-C , 5-C ) : 1.0281 B( 4-C , 13-H ) : 0.9551 B( 5-C , 6-C ) : 1.0924 B( 5-C , 14-H ) : 0.9064 B( 5-C , 15-H ) : 0.9201 B( 6-C , 7-C ) : 1.0672 B( 6-C , 16-H ) : 0.9248 B( 6-C , 17-H ) : 0.9322 B( 7-C , 18-H ) : 0.9256 B( 7-C , 19-H ) : 0.9337 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.653 sec Sum of individual times .... 1.572 sec ( 95.1%) SCF preparation .... 0.407 sec ( 24.6%) Fock matrix formation .... 1.036 sec ( 62.7%) Startup .... 0.002 sec ( 0.2% of F) Split-RI-J .... 0.326 sec ( 31.5% of F) XC integration .... 0.729 sec ( 70.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.235 sec ( 32.2% of XC) Density eval. .... 0.133 sec ( 18.2% of XC) XC-Functional eval. .... 0.039 sec ( 5.4% of XC) XC-Potential eval. .... 0.169 sec ( 23.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.014 sec ( 0.8%) Total Energy calculation .... 0.008 sec ( 0.5%) Population analysis .... 0.006 sec ( 0.4%) Orbital Transformation .... 0.010 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.052 sec ( 3.2%) SOSCF solution .... 0.039 sec ( 2.4%) Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.019211775 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.381732706209 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000528576 -0.000078207 0.000053533 2 C : 0.000446569 -0.000016099 0.000174267 3 C : 0.000166839 -0.000053272 -0.000072669 4 C : 0.000008241 0.000347275 -0.000168437 5 C : -0.000259757 0.000378852 -0.000110842 6 C : -0.000399831 0.000066372 0.000049383 7 C : -0.000305044 -0.000255621 -0.000079473 8 C : -0.000112608 -0.000288112 0.000132466 9 H : 0.000083875 -0.000007474 0.000020157 10 H : 0.000123758 -0.000023198 -0.000003499 11 H : 0.000125730 0.000011539 0.000084762 12 H : 0.000073309 -0.000030462 -0.000046966 13 H : 0.000027550 0.000144277 -0.000067325 14 H : -0.000047604 0.000130120 -0.000029193 15 H : -0.000122012 0.000025166 0.000030084 16 H : -0.000116484 0.000026125 -0.000008904 17 H : -0.000091028 -0.000096050 -0.000004113 18 H : -0.000078305 -0.000063159 -0.000039107 19 H : -0.000022579 -0.000151060 0.000032807 20 H : -0.000029196 -0.000067013 0.000053069 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 ... 0.0012510063 RMS gradient ... 0.0001615042 MAX gradient ... 0.0005285765 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000354114 -0.002157460 -0.005362404 2 C : 0.003249159 -0.008994012 -0.001900195 3 C : -0.009536134 0.020800131 -0.007406888 4 C : -0.018136498 -0.015073350 0.014053299 5 C : 0.002635184 -0.025359346 0.002681762 6 C : 0.003411521 0.016194064 -0.006163303 7 C : 0.009449444 -0.002327005 -0.010615605 8 C : 0.007044660 0.003638845 -0.003406417 9 H : -0.016516958 0.001947778 -0.005775534 10 H : -0.010465997 0.007040164 0.013249365 11 H : -0.000014268 -0.001119945 -0.000999531 12 H : -0.004872506 -0.007651147 0.002019947 13 H : 0.001515865 0.000517831 0.000609975 14 H : 0.006949257 0.000117868 -0.002879839 15 H : 0.012634193 -0.005773491 0.009745458 16 H : 0.008517715 -0.004067016 -0.000426783 17 H : 0.001354306 0.001894274 0.005336380 18 H : 0.007644932 0.006088929 -0.001517255 19 H : -0.004820099 0.002817896 -0.002348386 20 H : -0.000397891 0.011464993 0.001105953 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000006172 -0.0000059348 0.0003458945 Norm of the Cartesian gradient ... 0.0646749671 RMS gradient ... 0.0083495024 MAX gradient ... 0.0253593455 ------- TIMINGS ------- Total SCF gradient time .... 0.523 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.030 sec ( 5.7%) RI-J Coulomb gradient .... 0.111 sec ( 21.1%) XC gradient .... 0.350 sec ( 66.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 Number of internal coordinates .... 97 Current Energy .... -311.381732706 Eh Current gradient norm .... 0.064674967 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 .... 0.927735332 Lowest eigenvalues of augmented Hessian: -0.023357562 0.014259139 0.016004331 0.023314053 0.025383482 Length of the computed step .... 0.402311653 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013252 iter: 5 x= -0.024992 g= 11.480800 f(x)= 0.167347 iter: 10 x= -0.051024 g= 1.427602 f(x)= 0.000000 The output lambda is .... -0.051024 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0304603850 Transforming coordinates: Iter 0: RMS(Cart)= 0.0844847159 RMS(Int)= 1.2741662832 Iter 5: RMS(Cart)= 0.0000000412 RMS(Int)= 0.0000000349 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0088050476 0.0001000000 NO MAX gradient 0.0308159701 0.0003000000 NO RMS step 0.0304603850 0.0020000000 NO MAX step 0.0812316757 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0318 Max(Angles) 2.67 Max(Dihed) 4.65 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) 1.3259 -0.027162 0.0171 1.3430 2. B(C 2,C 1) 1.4858 -0.019098 0.0206 1.5064 3. B(C 3,C 2) 1.4756 -0.028379 0.0295 1.5051 4. B(C 4,C 3) 1.3307 -0.030816 0.0196 1.3503 5. B(C 5,C 4) 1.4743 -0.025234 0.0262 1.5005 6. B(C 6,C 5) 1.5350 -0.009103 0.0113 1.5463 7. B(C 7,C 2) 1.5130 -0.027149 0.0318 1.5448 8. B(C 7,C 6) 1.5145 -0.019546 0.0238 1.5383 9. B(H 8,C 0) 1.0777 -0.015750 0.0195 1.0972 10. B(H 9,C 0) 1.0782 -0.016316 0.0202 1.0984 11. B(H 10,C 1) 1.1039 -0.001338 0.0018 1.1057 12. B(H 11,C 2) 1.1178 0.000770 -0.0011 1.1167 13. B(H 12,C 3) 1.1058 0.001144 -0.0015 1.1043 14. B(H 13,C 4) 1.1025 -0.001095 0.0015 1.1040 15. B(H 14,C 5) 1.1298 0.009750 -0.0142 1.1156 16. B(H 15,C 5) 1.0957 -0.008228 0.0108 1.1064 17. B(H 16,C 6) 1.1070 -0.000861 0.0012 1.1082 18. B(H 17,C 6) 1.1149 0.003193 -0.0044 1.1104 19. B(H 18,C 7) 1.1010 -0.004442 0.0059 1.1069 20. B(H 19,C 7) 1.1215 0.005704 -0.0081 1.1134 21. A(C 1,C 0,H 8) 119.06 -0.005020 0.78 119.85 22. A(H 8,C 0,H 9) 123.24 0.010926 -1.69 121.55 23. A(C 1,C 0,H 9) 117.70 -0.005907 0.90 118.60 24. A(C 0,C 1,H 10) 120.84 0.004335 -0.53 120.31 25. A(C 0,C 1,C 2) 123.78 -0.008335 1.06 124.84 26. A(C 2,C 1,H 10) 115.38 0.004000 -0.53 114.85 27. A(C 3,C 2,C 7) 109.80 0.005760 -0.14 109.66 28. A(C 1,C 2,C 3) 111.25 -0.002174 0.11 111.36 29. A(C 7,C 2,H 11) 105.45 -0.005679 1.07 106.52 30. A(C 1,C 2,C 7) 107.03 -0.009855 2.33 109.35 31. A(C 1,C 2,H 11) 110.09 0.005392 -1.30 108.79 32. A(C 3,C 2,H 11) 112.90 0.005585 -1.80 111.11 33. A(C 2,C 3,C 4) 124.20 -0.000312 0.48 124.68 34. A(C 4,C 3,H 12) 119.81 0.001058 -0.36 119.45 35. A(C 2,C 3,H 12) 115.98 -0.000746 -0.12 115.87 36. A(C 5,C 4,H 13) 122.70 0.008410 -1.45 121.25 37. A(C 3,C 4,H 13) 115.37 -0.006710 0.75 116.12 38. A(C 3,C 4,C 5) 121.93 -0.001700 0.70 122.63 39. A(H 14,C 5,H 15) 111.71 0.006877 -2.05 109.66 40. A(C 6,C 5,H 15) 111.98 -0.003631 0.48 112.46 41. A(C 4,C 5,H 15) 112.96 -0.000192 -0.25 112.71 42. A(C 6,C 5,H 14) 103.90 -0.004561 1.26 105.16 43. A(C 4,C 5,H 14) 108.53 0.001332 -0.05 108.48 44. A(C 4,C 5,C 6) 107.25 -0.000295 0.82 108.08 45. A(C 7,C 6,H 17) 108.32 -0.006556 0.44 108.76 46. A(C 5,C 6,H 17) 109.68 0.005855 -1.24 108.44 47. A(C 7,C 6,H 16) 111.06 -0.002136 0.77 111.83 48. A(C 5,C 6,H 16) 110.54 0.000881 0.32 110.85 49. A(C 5,C 6,C 7) 103.68 -0.009315 2.67 106.36 50. A(H 16,C 6,H 17) 113.13 0.009584 -2.53 110.60 51. A(H 18,C 7,H 19) 110.33 0.014464 -2.65 107.68 52. A(C 2,C 7,C 6) 107.22 -0.009192 1.98 109.20 53. A(C 6,C 7,H 19) 108.55 -0.000999 0.01 108.56 54. A(C 2,C 7,H 19) 105.74 -0.009446 1.31 107.05 55. A(C 6,C 7,H 18) 112.45 -0.000554 0.11 112.57 56. A(C 2,C 7,H 18) 112.24 0.004496 -0.56 111.68 57. D(C 2,C 1,C 0,H 8) 180.00 0.000100 0.28 180.28 58. D(C 2,C 1,C 0,H 9) -0.00 0.000478 0.05 0.05 59. D(H 10,C 1,C 0,H 9) 179.99 -0.001082 0.31 180.30 60. D(H 10,C 1,C 0,H 8) -0.00 -0.001460 0.53 0.53 61. D(C 3,C 2,C 1,H 10) 59.95 -0.000909 0.78 60.72 62. D(C 7,C 2,C 1,C 0) 120.00 -0.001993 -0.33 119.66 63. D(H 11,C 2,C 1,C 0) 5.88 0.007293 -2.20 3.68 64. D(C 3,C 2,C 1,C 0) -120.06 -0.002392 1.02 -119.04 65. D(C 7,C 2,C 1,H 10) -60.00 -0.000510 -0.58 -60.58 66. D(C 4,C 3,C 2,H 11) 106.67 -0.001808 0.44 107.11 67. D(H 12,C 3,C 2,C 7) 169.32 -0.005111 1.44 170.76 68. D(H 12,C 3,C 2,C 1) 51.03 0.004776 -1.42 49.60 69. D(C 4,C 3,C 2,C 7) -10.68 -0.001995 0.31 -10.37 70. D(C 4,C 3,C 2,C 1) -128.97 0.007892 -2.55 -131.53 71. D(C 5,C 4,C 3,C 2) -0.00 -0.001597 0.30 0.30 72. D(H 13,C 4,C 3,H 12) -0.00 -0.000242 -0.16 -0.16 73. D(H 13,C 4,C 3,C 2) 180.00 -0.003470 1.02 181.01 74. D(C 5,C 4,C 3,H 12) -180.00 0.001631 -0.87 -180.87 75. D(H 14,C 5,C 4,H 13) -94.89 -0.005587 2.74 -92.15 76. D(H 14,C 5,C 4,C 3) 85.11 -0.007598 3.51 88.62 77. D(C 6,C 5,C 4,H 13) 153.43 -0.000805 0.92 154.34 78. D(H 15,C 5,C 4,C 3) -150.44 0.002134 0.65 -149.79 79. D(C 6,C 5,C 4,C 3) -26.58 -0.002817 1.68 -24.89 80. D(H 16,C 6,C 5,H 15) -54.27 -0.002215 -0.65 -54.92 81. D(H 16,C 6,C 5,H 14) 66.46 0.001312 -2.09 64.37 82. D(H 16,C 6,C 5,C 4) -178.73 0.000608 -1.23 -179.95 83. D(C 7,C 6,C 5,H 15) -173.35 0.005118 -3.22 -176.57 84. D(C 7,C 6,C 5,H 14) -52.63 0.008646 -4.65 -57.29 85. D(C 7,C 6,C 5,C 4) 62.18 0.007942 -3.79 58.39 86. D(C 6,C 7,C 2,C 3) 48.13 0.008804 -2.88 45.25 87. D(C 6,C 7,C 2,C 1) 169.01 0.003537 -1.42 167.58 88. D(H 18,C 7,C 6,H 17) -82.91 -0.004738 3.42 -79.49 89. D(H 18,C 7,C 6,H 16) 41.90 0.001363 1.04 42.94 90. D(C 2,C 7,C 6,H 17) 40.94 -0.005907 4.18 45.11 91. D(C 2,C 7,C 6,H 16) 165.74 0.000193 1.80 167.55 92. D(C 2,C 7,C 6,C 5) -75.53 -0.005147 4.08 -71.45 93. D(H 18,C 7,C 2,H 11) 50.19 -0.001893 -0.13 50.06 94. D(H 18,C 7,C 6,C 5) 160.63 -0.003977 3.32 163.95 95. D(H 18,C 7,C 2,C 3) 172.10 0.004572 -1.71 170.39 96. D(H 18,C 7,C 2,C 1) -67.02 -0.000695 -0.26 -67.28 97. D(C 6,C 7,C 2,H 11) -73.78 0.002340 -1.30 -75.08 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.551 %) Internal coordinates : 0.000 s ( 0.683 %) B/P matrices and projection : 0.001 s (21.150 %) Hessian update/contruction : 0.000 s ( 5.420 %) Making the step : 0.001 s (31.703 %) Converting the step to Cartesian: 0.000 s ( 1.917 %) Storing new data : 0.000 s ( 0.595 %) Checking convergence : 0.000 s ( 0.507 %) Final printing : 0.002 s (37.453 %) Total time : 0.005 s Time for energy+gradient : 5.018 s Time for complete geometry iter : 5.632 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.167291 -0.345848 0.313552 C 1.917465 0.019509 0.642283 C 0.717820 -0.109468 -0.259603 C 0.098974 1.232930 -0.543524 C -1.219271 1.507927 -0.441661 C -2.228926 0.481744 -0.018403 C -1.659347 -0.916137 -0.353321 C -0.326964 -1.031888 0.406622 H 3.981607 -0.219164 1.037940 H 3.345776 -0.771346 -0.683270 H 1.706737 0.455433 1.636372 H 1.031735 -0.615381 -1.204350 H 0.794853 2.024172 -0.873828 H -1.522628 2.537260 -0.700804 H -2.311075 0.504540 1.093893 H -3.225286 0.651378 -0.468634 H -2.371532 -1.712670 -0.059316 H -1.453378 -0.959143 -1.443606 H 0.033767 -2.076119 0.475254 H -0.477619 -0.657727 1.444402 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.985313 -0.653559 0.592528 1 C 6.0000 0 12.011 3.623485 0.036867 1.213738 2 C 6.0000 0 12.011 1.356483 -0.206865 -0.490578 3 C 6.0000 0 12.011 0.187033 2.329900 -1.027112 4 C 6.0000 0 12.011 -2.304089 2.849570 -0.834619 5 C 6.0000 0 12.011 -4.212060 0.910365 -0.034776 6 C 6.0000 0 12.011 -3.135712 -1.731248 -0.667681 7 C 6.0000 0 12.011 -0.617873 -1.949985 0.768404 8 H 1.0000 0 1.008 7.524147 -0.414160 1.961423 9 H 1.0000 0 1.008 6.322600 -1.457632 -1.291193 10 H 1.0000 0 1.008 3.225266 0.860643 3.092296 11 H 1.0000 0 1.008 1.949697 -1.162902 -2.275892 12 H 1.0000 0 1.008 1.502054 3.825131 -1.651296 13 H 1.0000 0 1.008 -2.877350 4.794727 -1.324327 14 H 1.0000 0 1.008 -4.367300 0.953442 2.067159 15 H 1.0000 0 1.008 -6.094908 1.230926 -0.885589 16 H 1.0000 0 1.008 -4.481546 -3.236478 -0.112092 17 H 1.0000 0 1.008 -2.746486 -1.812517 -2.728019 18 H 1.0000 0 1.008 0.063811 -3.923297 0.898099 19 H 1.0000 0 1.008 -0.902569 -1.242925 2.729524 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.342986868374 0.00000000 0.00000000 C 2 1 0 1.506380328675 124.84023682 0.00000000 C 3 2 1 1.505195994928 111.34575166 240.95582824 C 4 3 2 1.350470225033 124.66018204 228.48710228 C 5 4 3 1.500533834301 122.60369436 0.30669884 C 6 5 4 1.546176915283 108.01816060 335.11002938 C 7 6 5 1.538231393629 106.26617607 58.37774564 H 1 2 3 1.097222297594 119.84576379 180.27964973 H 1 2 3 1.098434888321 118.60267790 0.05079766 H 2 1 3 1.105735153576 120.30945565 180.24671248 H 3 2 1 1.116708936075 108.74987266 3.69892939 H 4 3 2 1.104270030620 115.87216013 49.61795876 H 5 4 3 1.103950702305 116.12915467 181.02011622 H 6 5 4 1.115558331990 108.47084398 88.60437205 H 6 5 4 1.106443468489 112.72385348 210.22372550 H 7 6 5 1.108201907936 110.83143171 180.05081451 H 7 6 5 1.110402183422 108.42315209 301.62155962 H 8 7 6 1.106913169379 112.57538204 163.97838493 H 8 7 6 1.113409142051 108.54138846 44.90539631 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.537877382679 0.00000000 0.00000000 C 2 1 0 2.846646274723 124.84023682 0.00000000 C 3 2 1 2.844408208288 111.34575166 240.95582824 C 4 3 2 2.552018877328 124.66018204 228.48710228 C 5 4 3 2.835598001512 122.60369436 0.30669884 C 6 5 4 2.921850924476 108.01816060 335.11002938 C 7 6 5 2.906836064559 106.26617607 58.37774564 H 1 2 3 2.073449650484 119.84576379 180.27964973 H 1 2 3 2.075741114871 118.60267790 0.05079766 H 2 1 3 2.089536616909 120.30945565 180.24671248 H 3 2 1 2.110274060484 108.74987266 3.69892939 H 4 3 2 2.086767935768 115.87216013 49.61795876 H 5 4 3 2.086164492707 116.12915467 181.02011622 H 6 5 4 2.108099733876 108.47084398 88.60437205 H 6 5 4 2.090875138111 112.72385348 210.22372550 H 7 6 5 2.094198107088 110.83143171 180.05081451 H 7 6 5 2.098356025177 108.42315209 301.62155962 H 8 7 6 2.091762744157 112.57538204 163.97838493 H 8 7 6 2.104038353480 108.54138846 44.90539631 ************************************************************ * 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 ... 20 Number of basis functions ... 172 Number of shells ... 84 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 ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => 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 ... 3570 Shell pairs after pre-screening ... 3366 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8761 la=0 lb=0: 1121 shell pairs la=1 lb=0: 1261 shell pairs la=1 lb=1: 381 shell pairs la=2 lb=0: 360 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 33 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.85 MB left = 4088.15 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.210217284402 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.753e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86341 Total number of batches ... 1358 Average number of points per batch ... 63 Average number of grid points per atom ... 4317 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.4 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: 10.5 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 -311.3724536896198174 0.00e+00 1.23e-03 8.78e-03 1.52e-02 0.700 0.1 2 -311.3735023062300229 -1.05e-03 1.11e-03 7.67e-03 1.18e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -311.3742827247493210 -7.80e-04 8.44e-04 5.91e-03 8.56e-03 0.700 0.1 4 -311.3748293339608040 -5.47e-04 2.07e-03 1.36e-02 6.07e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -311.3761112267580415 -1.28e-03 1.02e-04 7.04e-04 5.29e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -311.3761129883241097 -1.76e-06 8.72e-05 6.56e-04 8.83e-05 0.1 7 -311.3761125552258022 4.33e-07 4.82e-05 3.96e-04 1.33e-04 0.1 8 -311.3761135613589772 -1.01e-06 2.13e-05 2.77e-04 4.69e-05 0.1 9 -311.3761134450284658 1.16e-07 1.57e-05 1.87e-04 9.80e-05 0.1 10 -311.3761135855369844 -1.41e-07 4.74e-06 4.28e-05 6.84e-06 0.1 11 -311.3761135836328435 1.90e-09 3.15e-06 3.60e-05 1.56e-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 : -311.37611358781493 Eh -8472.97481 eV Components: Nuclear Repulsion : 360.21021728440195 Eh 9801.81833 eV Electronic Energy : -671.58633087221688 Eh -18274.79314 eV One Electron Energy: -1132.27161635635730 Eh -30810.67707 eV Two Electron Energy: 460.68528548414048 Eh 12535.88393 eV Virial components: Potential Energy : -618.98617652132475 Eh -16843.47017 eV Kinetic Energy : 307.61006293350988 Eh 8370.49536 eV Virial Ratio : 2.01224293710807 DFT components: N(Alpha) : 30.000039102522 electrons N(Beta) : 30.000039102522 electrons N(Total) : 60.000078205045 electrons E(X) : -45.346052020608 Eh E(C) : -1.969149303494 Eh E(XC) : -47.315201324102 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.9041e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5978e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1481e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.2860e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5589e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6639e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018780109 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.394893697083 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000510300 -0.000072078 0.000049845 2 C : 0.000434481 -0.000012401 0.000168711 3 C : 0.000176643 -0.000053536 -0.000066473 4 C : 0.000020141 0.000357272 -0.000168278 5 C : -0.000252838 0.000387420 -0.000112716 6 C : -0.000402228 0.000072145 0.000038554 7 C : -0.000307132 -0.000259321 -0.000068898 8 C : -0.000106182 -0.000308573 0.000129546 9 H : 0.000079484 -0.000006933 0.000018644 10 H : 0.000118264 -0.000022570 -0.000005483 11 H : 0.000120106 0.000012534 0.000083693 12 H : 0.000074888 -0.000028692 -0.000047581 13 H : 0.000025741 0.000141197 -0.000064656 14 H : -0.000044052 0.000125701 -0.000028335 15 H : -0.000116739 0.000026769 0.000031690 16 H : -0.000112302 0.000026015 -0.000010132 17 H : -0.000087878 -0.000092568 -0.000002142 18 H : -0.000078818 -0.000067347 -0.000039350 19 H : -0.000023207 -0.000150009 0.000030488 20 H : -0.000028672 -0.000075024 0.000062873 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 ... 0.0012456672 RMS gradient ... 0.0001608149 MAX gradient ... 0.0005103002 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.007115399 -0.002449731 -0.003506739 2 C : -0.000774840 -0.002272281 0.003044390 3 C : 0.000329077 0.011709583 -0.009307351 4 C : -0.001187649 -0.004090935 0.006493283 5 C : -0.006926402 -0.007711155 0.001463097 6 C : -0.006480095 0.010399075 0.001232767 7 C : 0.000414501 -0.007531250 -0.009059136 8 C : 0.004553494 -0.001534942 0.004393125 9 H : -0.004809889 0.001912040 0.002064478 10 H : -0.006070239 0.001499708 0.001054524 11 H : -0.000573929 -0.000289931 -0.000410692 12 H : -0.002228727 -0.005096938 0.001425542 13 H : 0.000753785 -0.000057975 0.000157461 14 H : 0.004574935 0.000830987 -0.002544863 15 H : 0.008610109 -0.004258842 0.001589066 16 H : 0.001213402 -0.001807847 -0.000547589 17 H : -0.000243644 0.001059354 0.001885279 18 H : 0.003670832 0.005090779 0.000807726 19 H : -0.002431486 0.000201252 0.000997780 20 H : 0.000491363 0.004399050 -0.001232146 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000932766 -0.0000261206 0.0004256196 Norm of the Cartesian gradient ... 0.0334198801 RMS gradient ... 0.0043144880 MAX gradient ... 0.0117095833 ------- TIMINGS ------- Total SCF gradient time .... 0.493 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 3.5%) RI-J Coulomb gradient .... 0.106 sec ( 21.4%) XC gradient .... 0.339 sec ( 68.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 Number of internal coordinates .... 97 Current Energy .... -311.394893697 Eh Current gradient norm .... 0.033419880 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 .... 0.949776496 Lowest eigenvalues of augmented Hessian: -0.006035800 0.014258518 0.016021669 0.023257354 0.025398562 Length of the computed step .... 0.329476546 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013254 iter: 5 x= -0.007982 g= 8.080318 f(x)= 0.037451 iter: 10 x= -0.009614 g= 4.395730 f(x)= 0.000000 The output lambda is .... -0.009614 (10 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0304603850 Transforming coordinates: Iter 0: RMS(Cart)= 0.0583055047 RMS(Int)= 0.8951355111 Iter 5: RMS(Cart)= 0.0000000596 RMS(Int)= 0.0000000512 done Storing new coordinates .... done The predicted energy change is .... -0.003273823 Previously predicted energy change .... -0.012330446 Actually observed energy change .... -0.013160991 Ratio of predicted to observed change .... 1.067357243 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0131609909 0.0000050000 NO RMS gradient 0.0027163026 0.0001000000 NO MAX gradient 0.0080020404 0.0003000000 NO RMS step 0.0304603850 0.0020000000 NO MAX step 0.0904153237 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0119 Max(Angles) 2.29 Max(Dihed) 5.18 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3430 -0.003667 0.0038 1.3468 2. B(C 2,C 1) 1.5064 -0.002869 0.0048 1.5112 3. B(C 3,C 2) 1.5052 -0.008002 0.0119 1.5171 4. B(C 4,C 3) 1.3505 -0.003222 0.0026 1.3531 5. B(C 5,C 4) 1.5005 -0.006295 0.0098 1.5104 6. B(C 6,C 5) 1.5462 0.001389 -0.0012 1.5450 7. B(C 7,C 2) 1.5448 -0.004168 0.0083 1.5530 8. B(C 7,C 6) 1.5382 -0.000248 0.0014 1.5397 9. B(H 8,C 0) 1.0972 -0.001988 0.0037 1.1010 10. B(H 9,C 0) 1.0984 -0.002521 0.0048 1.1032 11. B(H 10,C 1) 1.1057 -0.000376 0.0008 1.1065 12. B(H 11,C 2) 1.1167 0.000477 -0.0011 1.1156 13. B(H 12,C 3) 1.1043 0.000388 -0.0008 1.1034 14. B(H 13,C 4) 1.1040 0.000116 -0.0003 1.1037 15. B(H 14,C 5) 1.1156 0.000863 -0.0017 1.1138 16. B(H 15,C 5) 1.1064 -0.001147 0.0023 1.1087 17. B(H 16,C 6) 1.1082 -0.000105 0.0002 1.1084 18. B(H 17,C 6) 1.1104 -0.000312 0.0008 1.1112 19. B(H 18,C 7) 1.1069 -0.000922 0.0019 1.1088 20. B(H 19,C 7) 1.1134 0.000266 -0.0005 1.1130 21. A(C 1,C 0,H 8) 119.85 -0.003163 0.80 120.64 22. A(H 8,C 0,H 9) 121.55 0.007620 -1.87 119.68 23. A(C 1,C 0,H 9) 118.60 -0.004456 1.07 119.68 24. A(C 0,C 1,H 10) 120.31 0.001962 -0.40 119.91 25. A(C 0,C 1,C 2) 124.84 -0.002605 0.51 125.35 26. A(C 2,C 1,H 10) 114.85 0.000646 -0.12 114.73 27. A(C 3,C 2,C 7) 109.62 0.001153 0.49 110.11 28. A(C 1,C 2,C 3) 111.35 -0.000061 -0.21 111.14 29. A(C 7,C 2,H 11) 106.53 -0.003262 1.20 107.72 30. A(C 1,C 2,C 7) 109.36 -0.003688 1.42 110.78 31. A(C 1,C 2,H 11) 108.75 0.002092 -0.88 107.87 32. A(C 3,C 2,H 11) 111.10 0.003524 -1.80 109.30 33. A(C 2,C 3,C 4) 124.66 0.000784 -0.01 124.65 34. A(C 4,C 3,H 12) 119.46 0.000275 -0.15 119.31 35. A(C 2,C 3,H 12) 115.87 -0.001039 0.15 116.03 36. A(C 5,C 4,H 13) 121.26 0.005410 -1.37 119.90 37. A(C 3,C 4,H 13) 116.13 -0.005087 1.03 117.16 38. A(C 3,C 4,C 5) 122.60 -0.000316 0.33 122.94 39. A(H 14,C 5,H 15) 109.65 0.003957 -2.07 107.59 40. A(C 6,C 5,H 15) 112.47 -0.001090 -0.12 112.35 41. A(C 4,C 5,H 15) 112.72 0.000920 -0.82 111.90 42. A(C 6,C 5,H 14) 105.16 -0.003648 1.83 106.99 43. A(C 4,C 5,H 14) 108.47 0.000356 0.26 108.73 44. A(C 4,C 5,C 6) 108.02 -0.000808 1.23 109.24 45. A(C 7,C 6,H 17) 108.75 -0.003327 0.46 109.22 46. A(C 5,C 6,H 17) 108.42 0.001550 -0.15 108.28 47. A(C 7,C 6,H 16) 111.81 -0.000473 0.06 111.87 48. A(C 5,C 6,H 16) 110.83 -0.000652 0.21 111.04 49. A(C 5,C 6,C 7) 106.27 -0.002658 2.01 108.28 50. A(H 16,C 6,H 17) 110.60 0.005251 -2.29 108.31 51. A(H 18,C 7,H 19) 107.66 0.006224 -1.60 106.06 52. A(C 2,C 7,C 6) 109.14 -0.003208 1.44 110.57 53. A(C 6,C 7,H 19) 108.54 -0.000272 0.13 108.67 54. A(C 2,C 7,H 19) 107.03 -0.004849 1.24 108.27 55. A(C 6,C 7,H 18) 112.58 0.000017 -0.18 112.40 56. A(C 2,C 7,H 18) 111.69 0.001910 -0.89 110.80 57. D(C 2,C 1,C 0,H 8) -179.72 0.000293 -0.03 -179.75 58. D(C 2,C 1,C 0,H 9) 0.05 0.000362 -0.05 -0.00 59. D(H 10,C 1,C 0,H 9) -179.70 -0.000507 0.14 -179.56 60. D(H 10,C 1,C 0,H 8) 0.53 -0.000577 0.16 0.69 61. D(C 3,C 2,C 1,H 10) 60.72 -0.000902 0.64 61.37 62. D(C 7,C 2,C 1,C 0) 119.66 -0.000665 -0.56 119.10 63. D(H 11,C 2,C 1,C 0) 3.70 0.004088 -2.28 1.42 64. D(C 3,C 2,C 1,C 0) -119.04 -0.001733 0.83 -118.21 65. D(C 7,C 2,C 1,H 10) -60.58 0.000166 -0.74 -61.32 66. D(C 4,C 3,C 2,H 11) 107.11 -0.002027 0.93 108.03 67. D(H 12,C 3,C 2,C 7) 170.76 -0.002056 0.44 171.20 68. D(H 12,C 3,C 2,C 1) 49.62 0.001843 -1.51 48.11 69. D(C 4,C 3,C 2,C 7) -10.37 -0.000855 0.22 -10.14 70. D(C 4,C 3,C 2,C 1) -131.51 0.003045 -1.72 -133.24 71. D(C 5,C 4,C 3,C 2) 0.31 -0.000759 -0.28 0.02 72. D(H 13,C 4,C 3,H 12) -0.15 -0.000241 -0.26 -0.41 73. D(H 13,C 4,C 3,C 2) -178.98 -0.001469 -0.04 -179.02 74. D(C 5,C 4,C 3,H 12) 179.14 0.000469 -0.50 178.64 75. D(H 14,C 5,C 4,H 13) -92.14 -0.004504 4.68 -87.47 76. D(H 14,C 5,C 4,C 3) 88.60 -0.005174 4.93 93.53 77. D(C 6,C 5,C 4,H 13) 154.36 -0.000017 1.84 156.20 78. D(H 15,C 5,C 4,C 3) -149.78 0.000674 1.90 -147.87 79. D(C 6,C 5,C 4,C 3) -24.89 -0.000687 2.10 -22.79 80. D(H 16,C 6,C 5,H 15) -54.91 -0.000146 -2.41 -57.32 81. D(H 16,C 6,C 5,H 14) 64.37 0.001769 -3.82 60.55 82. D(H 16,C 6,C 5,C 4) -179.95 0.000016 -2.16 -182.11 83. D(C 7,C 6,C 5,H 15) -176.58 0.002472 -3.77 -180.35 84. D(C 7,C 6,C 5,H 14) -57.30 0.004387 -5.18 -62.48 85. D(C 7,C 6,C 5,C 4) 58.38 0.002634 -3.52 54.86 86. D(C 6,C 7,C 2,C 3) 45.25 0.002977 -1.97 43.28 87. D(C 6,C 7,C 2,C 1) 167.58 0.001264 -1.07 166.52 88. D(H 18,C 7,C 6,H 17) -79.49 -0.004004 4.98 -74.51 89. D(H 18,C 7,C 6,H 16) 42.93 0.000015 2.44 45.37 90. D(C 2,C 7,C 6,H 17) 45.12 -0.003910 4.77 49.89 91. D(C 2,C 7,C 6,H 16) 167.54 0.000109 2.23 169.77 92. D(C 2,C 7,C 6,C 5) -71.41 -0.002672 3.73 -67.69 93. D(H 18,C 7,C 2,H 11) 50.08 -0.000942 -0.58 49.50 94. D(H 18,C 7,C 6,C 5) 163.98 -0.002767 3.93 167.91 95. D(H 18,C 7,C 2,C 3) 170.37 0.001999 -1.75 168.62 96. D(H 18,C 7,C 2,C 1) -67.29 0.000286 -0.85 -68.14 97. D(C 6,C 7,C 2,H 11) -75.05 0.000036 -0.79 -75.84 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.653 %) Internal coordinates : 0.000 s ( 1.306 %) B/P matrices and projection : 0.004 s (68.880 %) Hessian update/contruction : 0.000 s ( 6.424 %) Making the step : 0.001 s (17.129 %) Converting the step to Cartesian: 0.000 s ( 1.125 %) Storing new data : 0.000 s ( 0.327 %) Checking convergence : 0.000 s ( 0.345 %) Final printing : 0.000 s ( 3.756 %) Total time : 0.006 s Time for energy+gradient : 4.417 s Time for complete geometry iter : 5.032 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.194090 -0.337399 0.308111 C 1.940173 0.020090 0.645543 C 0.724365 -0.112092 -0.242220 C 0.107476 1.244037 -0.529282 C -1.214392 1.520982 -0.442584 C -2.243464 0.490580 -0.041729 C -1.681930 -0.921032 -0.321844 C -0.330551 -1.050885 0.403952 H 4.024531 -0.210197 1.019652 H 3.390239 -0.765659 -0.689492 H 1.740240 0.456667 1.642447 H 1.051971 -0.578070 -1.201490 H 0.805836 2.036004 -0.849723 H -1.532297 2.547167 -0.695538 H -2.409887 0.562195 1.057252 H -3.218731 0.663568 -0.539892 H -2.398360 -1.704681 -0.003720 H -1.519821 -1.020158 -1.416659 H 0.036475 -2.096805 0.431972 H -0.465967 -0.744310 1.465245 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 6.035956 -0.637591 0.582245 1 C 6.0000 0 12.011 3.666396 0.037964 1.219900 2 C 6.0000 0 12.011 1.368851 -0.211823 -0.457730 3 C 6.0000 0 12.011 0.203101 2.350889 -1.000199 4 C 6.0000 0 12.011 -2.294868 2.874239 -0.836363 5 C 6.0000 0 12.011 -4.239532 0.927062 -0.078856 6 C 6.0000 0 12.011 -3.178386 -1.740499 -0.608197 7 C 6.0000 0 12.011 -0.624651 -1.985885 0.763359 8 H 1.0000 0 1.008 7.605261 -0.397214 1.926863 9 H 1.0000 0 1.008 6.406623 -1.446886 -1.302951 10 H 1.0000 0 1.008 3.288577 0.862975 3.103774 11 H 1.0000 0 1.008 1.987937 -1.092395 -2.270488 12 H 1.0000 0 1.008 1.522810 3.847490 -1.605744 13 H 1.0000 0 1.008 -2.895621 4.813449 -1.314376 14 H 1.0000 0 1.008 -4.554027 1.062394 1.997916 15 H 1.0000 0 1.008 -6.082520 1.253962 -1.020248 16 H 1.0000 0 1.008 -4.532243 -3.221379 -0.007030 17 H 1.0000 0 1.008 -2.872046 -1.927820 -2.677098 18 H 1.0000 0 1.008 0.068928 -3.962386 0.816309 19 H 1.0000 0 1.008 -0.880550 -1.406543 2.768911 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.346835680337 0.00000000 0.00000000 C 2 1 0 1.511220056199 125.35376890 0.00000000 C 3 2 1 1.517247891549 111.10457594 241.75984328 C 4 3 2 1.353347933412 124.60475576 226.78604015 C 5 4 3 1.510430930128 122.87871545 0.03187161 C 6 5 4 1.544808854109 109.12279180 337.20191158 C 7 6 5 1.539437047246 108.10023635 54.83762936 H 1 2 3 1.100955313672 120.64149653 180.25139307 H 1 2 3 1.103219305671 119.67762632 0.00000000 H 2 1 3 1.106521291952 119.91155058 180.43325972 H 3 2 1 1.115643722521 107.78198406 1.44918096 H 4 3 2 1.103449602393 116.04806366 48.12598348 H 5 4 3 1.103678329386 117.18902550 180.98791174 H 6 5 4 1.113815173090 108.65045673 93.50913536 H 6 5 4 1.108709958407 111.93928359 212.15680757 H 7 6 5 1.108413000855 111.04186720 177.90148396 H 7 6 5 1.111182336561 108.25228989 296.66127608 H 8 7 6 1.108801769787 112.46110086 167.93309895 H 8 7 6 1.112953897959 108.63506442 50.89318278 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.545150583231 0.00000000 0.00000000 C 2 1 0 2.855792034305 125.35376890 0.00000000 C 3 2 1 2.867182992298 111.10457594 241.75984328 C 4 3 2 2.557456958056 124.60475576 226.78604015 C 5 4 3 2.854300802147 122.87871545 0.03187161 C 6 5 4 2.919265663522 109.12279180 337.20191158 C 7 6 5 2.909114419707 108.10023635 54.83762936 H 1 2 3 2.080504028526 120.64149653 180.25139307 H 1 2 3 2.084782353372 119.67762632 0.00000000 H 2 1 3 2.091022203142 119.91155058 180.43325972 H 3 2 1 2.108261098594 107.78198406 1.44918096 H 4 3 2 2.085217551108 116.04806366 48.12598348 H 5 4 3 2.085649782483 117.18902550 180.98791174 H 6 5 4 2.104805640947 108.65045673 93.50913536 H 6 5 4 2.095158183340 111.93928359 212.15680757 H 7 6 5 2.094597014893 111.04186720 177.90148396 H 7 6 5 2.099830300951 108.25228989 296.66127608 H 8 7 6 2.095331681704 112.46110086 167.93309895 H 8 7 6 2.103178066822 108.63506442 50.89318278 ************************************************************ * 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 ... 20 Number of basis functions ... 172 Number of shells ... 84 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 ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => 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 ... 3570 Shell pairs after pre-screening ... 3363 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8735 la=0 lb=0: 1121 shell pairs la=1 lb=0: 1258 shell pairs la=1 lb=1: 381 shell pairs la=2 lb=0: 360 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 33 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.85 MB left = 4088.15 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 358.000473370723 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.122e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86393 Total number of batches ... 1361 Average number of points per batch ... 63 Average number of grid points per atom ... 4320 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.4 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: 10.5 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 -311.3780587116606284 0.00e+00 7.32e-04 5.60e-03 1.75e-02 0.700 0.1 2 -311.3787080166914620 -6.49e-04 6.62e-04 5.07e-03 1.35e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -311.3792029480468955 -4.95e-04 5.06e-04 3.82e-03 9.80e-03 0.700 0.1 4 -311.3795529915513498 -3.50e-04 1.24e-03 9.16e-03 6.96e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -311.3803725975402585 -8.20e-04 4.65e-05 2.22e-04 1.06e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -311.3803729647036107 -3.67e-07 3.94e-05 1.91e-04 4.06e-05 0.1 7 -311.3803729602408339 4.46e-09 1.81e-05 1.42e-04 4.29e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.38037308172625 Eh -8473.09072 eV Components: Nuclear Repulsion : 358.00047337072294 Eh 9741.68814 eV Electronic Energy : -669.38084645244908 Eh -18214.77885 eV One Electron Energy: -1127.89059661800479 Eh -30691.46346 eV Two Electron Energy: 458.50975016555566 Eh 12476.68460 eV Virial components: Potential Energy : -618.88156442804348 Eh -16840.62353 eV Kinetic Energy : 307.50119134631717 Eh 8367.53281 eV Virial Ratio : 2.01261517628086 DFT components: N(Alpha) : 30.000047257701 electrons N(Beta) : 30.000047257701 electrons N(Total) : 60.000094515402 electrons E(X) : -45.322272961934 Eh E(C) : -1.966267095465 Eh E(XC) : -47.288540057399 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.4628e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4220e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8107e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0606e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.2945e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.0037e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018603024 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.398976105403 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000503883 -0.000069945 0.000047383 2 C : 0.000428720 -0.000010187 0.000165342 3 C : 0.000179835 -0.000052697 -0.000061733 4 C : 0.000027911 0.000363815 -0.000166270 5 C : -0.000249315 0.000394380 -0.000113792 6 C : -0.000405243 0.000077247 0.000029002 7 C : -0.000310338 -0.000263810 -0.000061793 8 C : -0.000101537 -0.000321466 0.000126854 9 H : 0.000078169 -0.000006858 0.000017802 10 H : 0.000116178 -0.000022389 -0.000006489 11 H : 0.000117407 0.000012867 0.000083008 12 H : 0.000076003 -0.000026402 -0.000047432 13 H : 0.000024495 0.000139448 -0.000062311 14 H : -0.000042681 0.000123221 -0.000027373 15 H : -0.000114800 0.000028916 0.000032942 16 H : -0.000110043 0.000025969 -0.000012465 17 H : -0.000086411 -0.000090593 0.000000701 18 H : -0.000080095 -0.000071866 -0.000040369 19 H : -0.000023798 -0.000148889 0.000027851 20 H : -0.000028340 -0.000080762 0.000069142 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 ... 0.0012479715 RMS gradient ... 0.0001611124 MAX gradient ... 0.0005038832 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.007003184 -0.001657489 -0.001852358 2 C : -0.001044637 -0.000462922 0.002146122 3 C : 0.002625239 0.004954833 -0.006241375 4 C : 0.002055523 0.000005901 0.003108238 5 C : -0.005357226 -0.000889515 0.000307054 6 C : -0.007733013 0.005619442 0.000838432 7 C : -0.000872156 -0.006700252 -0.003720151 8 C : 0.001574315 -0.001695043 0.003181068 9 H : -0.001642265 0.001071508 0.002173278 10 H : -0.003225170 0.000236089 -0.001037437 11 H : -0.000665578 0.000096050 -0.000189623 12 H : -0.000609512 -0.002158738 0.001063230 13 H : 0.000021173 -0.000085182 -0.000044778 14 H : 0.002837031 0.000454031 -0.001844380 15 H : 0.005066302 -0.002508070 0.000098522 16 H : -0.000074249 -0.000652121 0.000462793 17 H : -0.000329745 0.000560332 -0.000384869 18 H : 0.001378831 0.003095792 0.000404226 19 H : -0.001162744 -0.000195558 0.002158677 20 H : 0.000154696 0.000910914 -0.000626671 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000549512 -0.0000688383 0.0002110508 Norm of the Cartesian gradient ... 0.0207989234 RMS gradient ... 0.0026851295 MAX gradient ... 0.0077330126 ------- TIMINGS ------- Total SCF gradient time .... 0.495 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 3.4%) RI-J Coulomb gradient .... 0.106 sec ( 21.4%) XC gradient .... 0.340 sec ( 68.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 Number of internal coordinates .... 97 Current Energy .... -311.398976105 Eh Current gradient norm .... 0.020798923 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 .... 0.945552209 Lowest eigenvalues of augmented Hessian: -0.002931885 0.014250315 0.015702470 0.019710944 0.024843522 Length of the computed step .... 0.344212046 The final length of the internal step .... 0.344212046 Converting the step to Cartesian space: Initial RMS(Int)= 0.0349494381 Transforming coordinates: Iter 0: RMS(Cart)= 0.0552243151 RMS(Int)= 0.0351946947 Iter 5: RMS(Cart)= 0.0000000954 RMS(Int)= 0.0000000821 done Storing new coordinates .... done The predicted energy change is .... -0.001639630 Previously predicted energy change .... -0.003273823 Actually observed energy change .... -0.004082408 Ratio of predicted to observed change .... 1.246985206 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0040824083 0.0000050000 NO RMS gradient 0.0013421496 0.0001000000 NO MAX gradient 0.0043703034 0.0003000000 NO RMS step 0.0349494381 0.0020000000 NO MAX step 0.1039202342 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0068 Max(Angles) 1.90 Max(Dihed) 5.95 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3468 0.002264 -0.0011 1.3457 2. B(C 2,C 1) 1.5112 0.001003 -0.0003 1.5109 3. B(C 3,C 2) 1.5172 -0.000801 0.0039 1.5211 4. B(C 4,C 3) 1.3533 0.002495 -0.0025 1.3508 5. B(C 5,C 4) 1.5104 0.000488 0.0018 1.5122 6. B(C 6,C 5) 1.5448 0.003599 -0.0068 1.5380 7. B(C 7,C 2) 1.5530 0.002775 -0.0028 1.5501 8. B(C 7,C 6) 1.5394 0.003277 -0.0054 1.5340 9. B(H 8,C 0) 1.1010 0.000288 0.0007 1.1016 10. B(H 9,C 0) 1.1032 0.000276 0.0010 1.1042 11. B(H 10,C 1) 1.1065 -0.000014 0.0003 1.1068 12. B(H 11,C 2) 1.1156 -0.000191 0.0002 1.1159 13. B(H 12,C 3) 1.1034 -0.000034 -0.0001 1.1033 14. B(H 13,C 4) 1.1037 0.000028 -0.0001 1.1036 15. B(H 14,C 5) 1.1138 -0.000820 0.0017 1.1155 16. B(H 15,C 5) 1.1087 -0.000245 0.0014 1.1101 17. B(H 16,C 6) 1.1084 -0.000294 0.0009 1.1093 18. B(H 17,C 6) 1.1112 -0.000474 0.0014 1.1126 19. B(H 18,C 7) 1.1088 -0.000146 0.0010 1.1098 20. B(H 19,C 7) 1.1130 -0.000366 0.0007 1.1137 21. A(C 1,C 0,H 8) 120.64 -0.001682 0.74 121.38 22. A(H 8,C 0,H 9) 119.68 0.004370 -1.82 117.86 23. A(C 1,C 0,H 9) 119.68 -0.002688 1.08 120.75 24. A(C 0,C 1,H 10) 119.91 0.000871 -0.35 119.57 25. A(C 0,C 1,C 2) 125.35 -0.000285 0.22 125.57 26. A(C 2,C 1,H 10) 114.73 -0.000585 0.13 114.86 27. A(C 3,C 2,C 7) 110.05 -0.000383 0.70 110.75 28. A(C 1,C 2,C 3) 111.10 0.000242 -0.32 110.78 29. A(C 7,C 2,H 11) 107.74 -0.001246 0.94 108.68 30. A(C 1,C 2,C 7) 110.79 -0.000703 0.77 111.56 31. A(C 1,C 2,H 11) 107.78 0.000289 -0.53 107.25 32. A(C 3,C 2,H 11) 109.27 0.001813 -1.55 107.72 33. A(C 2,C 3,C 4) 124.60 0.000891 -0.21 124.40 34. A(C 4,C 3,H 12) 119.33 -0.000372 0.04 119.37 35. A(C 2,C 3,H 12) 116.05 -0.000514 0.16 116.21 36. A(C 5,C 4,H 13) 119.93 0.003192 -1.34 118.58 37. A(C 3,C 4,H 13) 117.19 -0.003345 1.13 118.32 38. A(C 3,C 4,C 5) 122.88 0.000154 0.21 123.09 39. A(H 14,C 5,H 15) 107.57 0.001750 -1.82 105.75 40. A(C 6,C 5,H 15) 112.39 0.000118 -0.53 111.86 41. A(C 4,C 5,H 15) 111.94 0.000790 -1.06 110.88 42. A(C 6,C 5,H 14) 106.98 -0.002109 1.90 108.88 43. A(C 4,C 5,H 14) 108.65 0.000096 0.36 109.01 44. A(C 4,C 5,C 6) 109.12 -0.000741 1.37 110.49 45. A(C 7,C 6,H 17) 109.20 -0.001065 0.31 109.51 46. A(C 5,C 6,H 17) 108.25 -0.000001 0.29 108.54 47. A(C 7,C 6,H 16) 111.87 0.000139 -0.40 111.47 48. A(C 5,C 6,H 16) 111.04 -0.000545 -0.03 111.01 49. A(C 5,C 6,C 7) 108.10 -0.000671 1.81 109.91 50. A(H 16,C 6,H 17) 108.30 0.002111 -1.87 106.43 51. A(H 18,C 7,H 19) 106.02 0.001361 -0.75 105.27 52. A(C 2,C 7,C 6) 110.43 -0.000795 1.12 111.55 53. A(C 6,C 7,H 19) 108.64 -0.000160 0.20 108.83 54. A(C 2,C 7,H 19) 108.23 -0.001196 0.81 109.04 55. A(C 6,C 7,H 18) 112.46 0.000098 -0.36 112.10 56. A(C 2,C 7,H 18) 110.85 0.000701 -1.00 109.85 57. D(C 2,C 1,C 0,H 8) -179.75 0.000215 -0.15 -179.89 58. D(C 2,C 1,C 0,H 9) 0.00 0.000191 -0.08 -0.08 59. D(H 10,C 1,C 0,H 9) -179.57 -0.000100 -0.12 -179.69 60. D(H 10,C 1,C 0,H 8) 0.68 -0.000076 -0.18 0.50 61. D(C 3,C 2,C 1,H 10) 61.35 -0.000544 0.43 61.78 62. D(C 7,C 2,C 1,C 0) 119.10 -0.000012 -0.82 118.29 63. D(H 11,C 2,C 1,C 0) 1.45 0.001714 -2.06 -0.61 64. D(C 3,C 2,C 1,C 0) -118.24 -0.000827 0.40 -117.84 65. D(C 7,C 2,C 1,H 10) -61.31 0.000271 -0.78 -62.09 66. D(C 4,C 3,C 2,H 11) 107.99 -0.000878 0.73 108.72 67. D(H 12,C 3,C 2,C 7) 171.21 -0.000497 -0.40 170.81 68. D(H 12,C 3,C 2,C 1) 48.13 0.000500 -1.64 46.49 69. D(C 4,C 3,C 2,C 7) -10.13 -0.000223 0.08 -10.05 70. D(C 4,C 3,C 2,C 1) -133.21 0.000774 -1.16 -134.38 71. D(C 5,C 4,C 3,C 2) 0.03 -0.000259 -0.75 -0.72 72. D(H 13,C 4,C 3,H 12) -0.39 -0.000123 -0.33 -0.72 73. D(H 13,C 4,C 3,C 2) -179.01 -0.000405 -0.82 -179.84 74. D(C 5,C 4,C 3,H 12) 178.65 0.000022 -0.26 178.39 75. D(H 14,C 5,C 4,H 13) -87.47 -0.002884 5.95 -81.52 76. D(H 14,C 5,C 4,C 3) 93.51 -0.002972 5.85 99.36 77. D(C 6,C 5,C 4,H 13) 156.22 -0.000017 2.84 159.06 78. D(H 15,C 5,C 4,C 3) -147.84 -0.000269 3.13 -144.71 79. D(C 6,C 5,C 4,C 3) -22.80 -0.000105 2.74 -20.06 80. D(H 16,C 6,C 5,H 15) -57.31 0.000642 -3.89 -61.20 81. D(H 16,C 6,C 5,H 14) 60.53 0.001520 -5.19 55.34 82. D(H 16,C 6,C 5,C 4) 177.90 0.000088 -3.18 174.72 83. D(C 7,C 6,C 5,H 15) 179.62 0.001269 -4.57 175.05 84. D(C 7,C 6,C 5,H 14) -62.53 0.002146 -5.88 -68.41 85. D(C 7,C 6,C 5,C 4) 54.84 0.000715 -3.86 50.98 86. D(C 6,C 7,C 2,C 3) 43.25 0.000915 -1.55 41.70 87. D(C 6,C 7,C 2,C 1) 166.51 0.000475 -0.98 165.54 88. D(H 18,C 7,C 6,H 17) -74.50 -0.002539 5.86 -68.64 89. D(H 18,C 7,C 6,H 16) 45.37 -0.000519 3.46 48.83 90. D(C 2,C 7,C 6,H 17) 49.90 -0.002151 5.16 55.07 91. D(C 2,C 7,C 6,H 16) 169.77 -0.000131 2.76 172.53 92. D(C 2,C 7,C 6,C 5) -67.66 -0.001185 3.70 -63.96 93. D(H 18,C 7,C 2,H 11) 49.51 -0.000258 -0.97 48.54 94. D(H 18,C 7,C 6,C 5) 167.93 -0.001573 4.40 172.33 95. D(H 18,C 7,C 2,C 3) 168.57 0.000970 -1.89 166.68 96. D(H 18,C 7,C 2,C 1) -68.16 0.000530 -1.31 -69.48 97. D(C 6,C 7,C 2,H 11) -75.81 -0.000313 -0.63 -76.44 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.851 %) Internal coordinates : 0.000 s ( 1.232 %) B/P matrices and projection : 0.002 s (44.858 %) Hessian update/contruction : 0.000 s (11.069 %) Making the step : 0.001 s (24.154 %) Converting the step to Cartesian: 0.000 s ( 1.322 %) Storing new data : 0.000 s ( 0.471 %) Checking convergence : 0.000 s ( 0.426 %) Final printing : 0.001 s (15.572 %) Total time : 0.004 s Time for energy+gradient : 4.092 s Time for complete geometry iter : 4.719 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.199260 -0.334581 0.301540 C 1.947970 0.021484 0.645813 C 0.724040 -0.111135 -0.230063 C 0.114344 1.253095 -0.515888 C -1.205761 1.529859 -0.437618 C -2.244114 0.495130 -0.066098 C -1.690584 -0.922100 -0.289481 C -0.327360 -1.060382 0.399576 H 4.043662 -0.208529 0.997742 H 3.410003 -0.767167 -0.692300 H 1.759860 0.458079 1.645304 H 1.059307 -0.543405 -1.202666 H 0.817321 2.047843 -0.818355 H -1.540867 2.555457 -0.669398 H -2.503619 0.614768 1.012157 H -3.189128 0.663456 -0.623775 H -2.406708 -1.690404 0.067398 H -1.572049 -1.087066 -1.383353 H 0.047438 -2.104784 0.380968 H -0.443017 -0.809615 1.478496 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 6.045725 -0.632267 0.569829 1 C 6.0000 0 12.011 3.681130 0.040598 1.220410 2 C 6.0000 0 12.011 1.368238 -0.210015 -0.434756 3 C 6.0000 0 12.011 0.216079 2.368007 -0.974886 4 C 6.0000 0 12.011 -2.278558 2.891015 -0.826978 5 C 6.0000 0 12.011 -4.240761 0.935660 -0.124906 6 C 6.0000 0 12.011 -3.194741 -1.742516 -0.547039 7 C 6.0000 0 12.011 -0.618620 -2.003831 0.755088 8 H 1.0000 0 1.008 7.641413 -0.394063 1.885459 9 H 1.0000 0 1.008 6.443971 -1.449735 -1.308257 10 H 1.0000 0 1.008 3.325653 0.865645 3.109174 11 H 1.0000 0 1.008 2.001800 -1.026887 -2.272709 12 H 1.0000 0 1.008 1.544513 3.869862 -1.546467 13 H 1.0000 0 1.008 -2.911817 4.829113 -1.264980 14 H 1.0000 0 1.008 -4.731154 1.161743 1.912700 15 H 1.0000 0 1.008 -6.026578 1.253751 -1.178764 16 H 1.0000 0 1.008 -4.548020 -3.194400 0.127364 17 H 1.0000 0 1.008 -2.970743 -2.054258 -2.614159 18 H 1.0000 0 1.008 0.089645 -3.977466 0.719926 19 H 1.0000 0 1.008 -0.837180 -1.529951 2.793952 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.345745731317 0.00000000 0.00000000 C 2 1 0 1.510877939151 125.56962319 0.00000000 C 3 2 1 1.521364284160 110.78406938 242.13734705 C 4 3 2 1.351074629959 124.35897521 225.63318363 C 5 4 3 1.512239722781 123.02204445 359.29627933 C 6 5 4 1.537802085340 110.34968907 339.93364239 C 7 6 5 1.533721250908 109.74076773 50.97264631 H 1 2 3 1.101635086984 121.38268081 180.10611040 H 1 2 3 1.104201583244 120.75504436 359.91818907 H 2 1 3 1.106789333000 119.56592190 180.39411403 H 3 2 1 1.115892959573 107.21092667 359.39523905 H 4 3 2 1.103307301626 116.23755960 46.49344628 H 5 4 3 1.103570473954 118.35300780 180.16274983 H 6 5 4 1.115477201994 108.89467690 99.34425935 H 6 5 4 1.110130433238 110.93695219 215.31839942 H 7 6 5 1.109273435296 111.05136243 174.73308946 H 7 6 5 1.112574721927 108.53100599 291.35844206 H 8 7 6 1.109773368243 112.17883620 172.33522783 H 8 7 6 1.113700638019 108.82231153 56.27824920 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.543090878083 0.00000000 0.00000000 C 2 1 0 2.855145526780 125.56962319 0.00000000 C 3 2 1 2.874961846992 110.78406938 242.13734705 C 4 3 2 2.553161037112 124.35897521 225.63318363 C 5 4 3 2.857718924893 123.02204445 359.29627933 C 6 5 4 2.906024789465 110.34968907 339.93364239 C 7 6 5 2.898313129991 109.74076773 50.97264631 H 1 2 3 2.081788613918 121.38268081 180.10611040 H 1 2 3 2.086638588974 120.75504436 359.91818907 H 2 1 3 2.091528727316 119.56592190 180.39411403 H 3 2 1 2.108732088363 107.21092667 359.39523905 H 4 3 2 2.084948641629 116.23755960 46.49344628 H 5 4 3 2.085445965254 118.35300780 180.16274983 H 6 5 4 2.107946420401 108.89467690 99.34425935 H 6 5 4 2.097842491752 110.93695219 215.31839942 H 7 6 5 2.096223000344 111.05136243 174.73308946 H 7 6 5 2.102461527966 108.53100599 291.35844206 H 8 7 6 2.097167736698 112.17883620 172.33522783 H 8 7 6 2.104589201029 108.82231153 56.27824920 ************************************************************ * 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 ... 20 Number of basis functions ... 172 Number of shells ... 84 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 ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => 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 ... 3570 Shell pairs after pre-screening ... 3361 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8723 la=0 lb=0: 1120 shell pairs la=1 lb=0: 1258 shell pairs la=1 lb=1: 380 shell pairs la=2 lb=0: 360 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 33 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.84 MB left = 4088.16 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.446236992177 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.932e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86416 Total number of batches ... 1358 Average number of points per batch ... 63 Average number of grid points per atom ... 4321 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.4 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: 10.5 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 -311.3799738429196964 0.00e+00 6.94e-04 6.32e-03 2.02e-02 0.700 0.1 2 -311.3806540599246659 -6.80e-04 6.32e-04 5.73e-03 1.57e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -311.3811746205115583 -5.21e-04 4.86e-04 4.33e-03 1.14e-02 0.700 0.1 4 -311.3815433318262080 -3.69e-04 1.19e-03 1.04e-02 8.07e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -311.3824066247935320 -8.63e-04 4.35e-05 2.25e-04 1.24e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -311.3824070102872952 -3.85e-07 3.58e-05 1.90e-04 4.06e-05 0.1 7 -311.3824070633598353 -5.31e-08 1.55e-05 1.01e-04 2.56e-05 0.1 8 -311.3824071059207768 -4.26e-08 1.07e-05 5.36e-05 1.45e-05 0.1 9 -311.3824071142909702 -8.37e-09 5.16e-06 5.62e-05 1.63e-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 : -311.38240711195732 Eh -8473.14606 eV Components: Nuclear Repulsion : 357.44623699217681 Eh 9726.60660 eV Electronic Energy : -668.82864410413413 Eh -18199.75266 eV One Electron Energy: -1126.78787669444318 Eh -30661.45692 eV Two Electron Energy: 457.95923259030911 Eh 12461.70426 eV Virial components: Potential Energy : -618.88236891342649 Eh -16840.64542 eV Kinetic Energy : 307.49996180146911 Eh 8367.49936 eV Virial Ratio : 2.01262583997651 DFT components: N(Alpha) : 30.000023580011 electrons N(Beta) : 30.000023580011 electrons N(Total) : 60.000047160022 electrons E(X) : -45.322856049758 Eh E(C) : -1.965889113992 Eh E(XC) : -47.288745163750 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.3702e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.6172e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.1574e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2445e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6335e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.1416e-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: 10.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018531250 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.400938362382 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000502646 -0.000069627 0.000045410 2 C : 0.000425109 -0.000008909 0.000163142 3 C : 0.000180732 -0.000051067 -0.000058558 4 C : 0.000033217 0.000368806 -0.000163147 5 C : -0.000247764 0.000400038 -0.000113798 6 C : -0.000408480 0.000081270 0.000019163 7 C : -0.000313925 -0.000268238 -0.000055386 8 C : -0.000097216 -0.000330367 0.000124250 9 H : 0.000078126 -0.000007004 0.000017329 10 H : 0.000115591 -0.000022504 -0.000007355 11 H : 0.000115788 0.000012907 0.000082557 12 H : 0.000076523 -0.000024090 -0.000047242 13 H : 0.000023720 0.000138464 -0.000059907 14 H : -0.000042393 0.000121539 -0.000025891 15 H : -0.000114269 0.000031126 0.000033328 16 H : -0.000108496 0.000025674 -0.000015436 17 H : -0.000085624 -0.000089081 0.000004264 18 H : -0.000081406 -0.000076329 -0.000041119 19 H : -0.000024475 -0.000147727 0.000025072 20 H : -0.000027406 -0.000084882 0.000073323 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 ... 0.0012525263 RMS gradient ... 0.0001617004 MAX gradient ... 0.0005026459 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.003139494 -0.000456135 -0.000410718 2 C : -0.000212252 0.000000349 0.000261514 3 C : 0.001714962 -0.000121423 -0.001513918 4 C : 0.001266026 0.001034215 0.000853121 5 C : -0.001426354 0.001308844 -0.000480783 6 C : -0.004484267 0.000781480 -0.000720596 7 C : 0.000635551 -0.002301853 0.000887367 8 C : -0.000847316 0.000141955 0.000157892 9 H : -0.000204967 0.000296790 0.000900785 10 H : -0.000909220 -0.000121136 -0.000814149 11 H : -0.000419461 0.000146267 -0.000070284 12 H : 0.000246911 0.000116438 0.000312226 13 H : -0.000298767 0.000135894 -0.000153200 14 H : 0.001141383 0.000122165 -0.000957515 15 H : 0.001936986 -0.000819224 0.000278415 16 H : -0.000416116 0.000132159 0.000988855 17 H : -0.000355737 -0.000118933 -0.001543811 18 H : -0.000263034 0.000880049 -0.000074257 19 H : -0.000076851 -0.000225798 0.001973923 20 H : -0.000166970 -0.000932104 0.000125132 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001963586 0.0001456597 0.0000780434 Norm of the Cartesian gradient ... 0.0083999066 RMS gradient ... 0.0010844233 MAX gradient ... 0.0044842672 ------- TIMINGS ------- Total SCF gradient time .... 0.495 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 3.4%) RI-J Coulomb gradient .... 0.105 sec ( 21.2%) XC gradient .... 0.341 sec ( 68.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 Number of internal coordinates .... 97 Current Energy .... -311.400938362 Eh Current gradient norm .... 0.008399907 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 .... 0.971710007 Lowest eigenvalues of augmented Hessian: -0.000830346 0.011932395 0.014284146 0.017276067 0.024800043 Length of the computed step .... 0.243053155 The final length of the internal step .... 0.243053155 Converting the step to Cartesian space: Initial RMS(Int)= 0.0246783088 Transforming coordinates: Iter 0: RMS(Cart)= 0.0369274310 RMS(Int)= 0.6369145084 Iter 5: RMS(Cart)= 0.0000000093 RMS(Int)= 0.0000000080 done Storing new coordinates .... done The predicted energy change is .... -0.000439699 Previously predicted energy change .... -0.001639630 Actually observed energy change .... -0.001962257 Ratio of predicted to observed change .... 1.196767864 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0019622570 0.0000050000 NO RMS gradient 0.0007374585 0.0001000000 NO MAX gradient 0.0028294727 0.0003000000 NO RMS step 0.0246783088 0.0020000000 NO MAX step 0.0747985378 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0055 Max(Angles) 1.02 Max(Dihed) 4.29 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3457 0.002039 -0.0020 1.3438 2. B(C 2,C 1) 1.5109 0.001043 -0.0015 1.5094 3. B(C 3,C 2) 1.5214 0.001346 -0.0015 1.5199 4. B(C 4,C 3) 1.3511 0.001730 -0.0024 1.3487 5. B(C 5,C 4) 1.5122 0.002253 -0.0026 1.5096 6. B(C 6,C 5) 1.5378 0.001946 -0.0045 1.5333 7. B(C 7,C 2) 1.5501 0.002829 -0.0055 1.5446 8. B(C 7,C 6) 1.5337 0.001667 -0.0037 1.5300 9. B(H 8,C 0) 1.1016 0.000447 -0.0004 1.1012 10. B(H 9,C 0) 1.1042 0.000605 -0.0006 1.1036 11. B(H 10,C 1) 1.1068 0.000066 -0.0000 1.1068 12. B(H 11,C 2) 1.1159 -0.000244 0.0006 1.1165 13. B(H 12,C 3) 1.1033 -0.000050 0.0000 1.1033 14. B(H 13,C 4) 1.1036 -0.000032 0.0000 1.1036 15. B(H 14,C 5) 1.1155 -0.000270 0.0008 1.1163 16. B(H 15,C 5) 1.1101 -0.000122 0.0008 1.1109 17. B(H 16,C 6) 1.1093 -0.000187 0.0006 1.1099 18. B(H 17,C 6) 1.1126 -0.000082 0.0005 1.1131 19. B(H 18,C 7) 1.1098 0.000154 0.0000 1.1098 20. B(H 19,C 7) 1.1137 -0.000074 0.0003 1.1140 21. A(C 1,C 0,H 8) 121.38 -0.000452 0.35 121.73 22. A(H 8,C 0,H 9) 117.86 0.001336 -0.89 116.98 23. A(C 1,C 0,H 9) 120.76 -0.000885 0.54 121.29 24. A(C 0,C 1,H 10) 119.57 0.000192 -0.16 119.40 25. A(C 0,C 1,C 2) 125.57 0.000526 -0.03 125.54 26. A(C 2,C 1,H 10) 114.86 -0.000718 0.19 115.05 27. A(C 3,C 2,C 7) 110.71 -0.000627 0.39 111.10 28. A(C 1,C 2,C 3) 110.78 0.000080 -0.20 110.59 29. A(C 7,C 2,H 11) 108.70 0.000161 0.26 108.96 30. A(C 1,C 2,C 7) 111.58 0.000634 0.01 111.58 31. A(C 1,C 2,H 11) 107.21 -0.000500 -0.05 107.16 32. A(C 3,C 2,H 11) 107.70 0.000249 -0.49 107.21 33. A(C 2,C 3,C 4) 124.36 0.000464 -0.16 124.20 34. A(C 4,C 3,H 12) 119.40 -0.000574 0.14 119.54 35. A(C 2,C 3,H 12) 116.24 0.000108 0.03 116.26 36. A(C 5,C 4,H 13) 118.62 0.001251 -0.76 117.86 37. A(C 3,C 4,H 13) 118.35 -0.001407 0.61 118.96 38. A(C 3,C 4,C 5) 123.02 0.000155 0.15 123.17 39. A(H 14,C 5,H 15) 105.74 0.000200 -0.80 104.94 40. A(C 6,C 5,H 15) 111.91 0.000636 -0.60 111.31 41. A(C 4,C 5,H 15) 110.94 0.000297 -0.72 110.22 42. A(C 6,C 5,H 14) 108.84 -0.000683 1.02 109.87 43. A(C 4,C 5,H 14) 108.89 -0.000011 0.25 109.15 44. A(C 4,C 5,C 6) 110.35 -0.000448 0.89 111.24 45. A(C 7,C 6,H 17) 109.49 0.000483 -0.01 109.48 46. A(C 5,C 6,H 17) 108.53 -0.000517 0.33 108.86 47. A(C 7,C 6,H 16) 111.52 0.000272 -0.50 111.02 48. A(C 5,C 6,H 16) 111.05 -0.000148 -0.21 110.84 49. A(C 5,C 6,C 7) 109.74 0.000079 0.97 110.71 50. A(H 16,C 6,H 17) 106.40 -0.000189 -0.59 105.81 51. A(H 18,C 7,H 19) 105.26 -0.001338 0.22 105.48 52. A(C 2,C 7,C 6) 111.42 0.000296 0.43 111.85 53. A(C 6,C 7,H 19) 108.82 -0.000117 0.16 108.99 54. A(C 2,C 7,H 19) 109.03 0.001008 0.08 109.10 55. A(C 6,C 7,H 18) 112.18 0.000195 -0.38 111.80 56. A(C 2,C 7,H 18) 109.90 -0.000098 -0.53 109.37 57. D(C 2,C 1,C 0,H 8) -179.89 0.000037 -0.07 -179.96 58. D(C 2,C 1,C 0,H 9) -0.08 -0.000011 0.02 -0.06 59. D(H 10,C 1,C 0,H 9) -179.69 0.000081 -0.18 -179.86 60. D(H 10,C 1,C 0,H 8) 0.50 0.000129 -0.27 0.23 61. D(C 3,C 2,C 1,H 10) 61.76 -0.000120 -0.03 61.73 62. D(C 7,C 2,C 1,C 0) 118.30 0.000262 -0.61 117.69 63. D(H 11,C 2,C 1,C 0) -0.60 0.000015 -0.90 -1.50 64. D(C 3,C 2,C 1,C 0) -117.86 -0.000034 -0.21 -118.08 65. D(C 7,C 2,C 1,H 10) -62.08 0.000176 -0.43 -62.50 66. D(C 4,C 3,C 2,H 11) 108.68 0.000165 -0.07 108.61 67. D(H 12,C 3,C 2,C 7) 170.82 0.000288 -0.98 169.85 68. D(H 12,C 3,C 2,C 1) 46.49 -0.000135 -1.14 45.35 69. D(C 4,C 3,C 2,C 7) -10.04 0.000177 -0.32 -10.35 70. D(C 4,C 3,C 2,C 1) -134.37 -0.000246 -0.48 -134.85 71. D(C 5,C 4,C 3,C 2) -0.70 0.000031 -0.84 -1.55 72. D(H 13,C 4,C 3,H 12) -0.72 -0.000025 -0.18 -0.91 73. D(H 13,C 4,C 3,C 2) -179.84 0.000083 -0.86 -180.70 74. D(C 5,C 4,C 3,H 12) 178.41 -0.000078 -0.16 178.25 75. D(H 14,C 5,C 4,H 13) -81.52 -0.001230 4.29 -77.24 76. D(H 14,C 5,C 4,C 3) 99.34 -0.001156 4.26 103.60 77. D(C 6,C 5,C 4,H 13) 159.06 -0.000117 2.42 161.49 78. D(H 15,C 5,C 4,C 3) -144.68 -0.000751 3.02 -141.66 79. D(C 6,C 5,C 4,C 3) -20.07 -0.000042 2.39 -17.67 80. D(H 16,C 6,C 5,H 15) -61.21 0.000835 -3.55 -64.76 81. D(H 16,C 6,C 5,H 14) 55.29 0.001027 -4.23 51.06 82. D(H 16,C 6,C 5,C 4) 174.73 0.000322 -2.87 171.87 83. D(C 7,C 6,C 5,H 15) 175.03 0.000534 -3.48 171.55 84. D(C 7,C 6,C 5,H 14) -68.47 0.000726 -4.16 -72.62 85. D(C 7,C 6,C 5,C 4) 50.97 0.000021 -2.80 48.18 86. D(C 6,C 7,C 2,C 3) 41.66 -0.000080 -0.32 41.34 87. D(C 6,C 7,C 2,C 1) 165.54 0.000023 -0.25 165.29 88. D(H 18,C 7,C 6,H 17) -68.64 -0.000808 3.62 -65.02 89. D(H 18,C 7,C 6,H 16) 48.85 -0.000573 2.55 51.40 90. D(C 2,C 7,C 6,H 17) 55.06 -0.000570 2.99 58.05 91. D(C 2,C 7,C 6,H 16) 172.55 -0.000335 1.92 174.47 92. D(C 2,C 7,C 6,C 5) -63.97 -0.000279 2.04 -61.93 93. D(H 18,C 7,C 2,H 11) 48.53 0.000278 -0.66 47.88 94. D(H 18,C 7,C 6,C 5) 172.34 -0.000517 2.67 175.00 95. D(H 18,C 7,C 2,C 3) 166.64 0.000311 -0.87 165.76 96. D(H 18,C 7,C 2,C 1) -69.48 0.000414 -0.81 -70.29 97. D(C 6,C 7,C 2,H 11) -76.45 -0.000114 -0.10 -76.55 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.362 %) Internal coordinates : 0.000 s ( 0.426 %) B/P matrices and projection : 0.001 s (12.290 %) Hessian update/contruction : 0.000 s ( 4.153 %) Making the step : 0.000 s (10.415 %) Converting the step to Cartesian: 0.000 s ( 1.193 %) Storing new data : 0.000 s ( 0.341 %) Checking convergence : 0.000 s ( 0.447 %) Final printing : 0.003 s (70.330 %) Total time : 0.005 s Time for energy+gradient : 4.240 s Time for complete geometry iter : 4.837 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.195020 -0.338549 0.294389 C 1.948511 0.022355 0.643267 C 0.721781 -0.107015 -0.226524 C 0.116661 1.259369 -0.505039 C -1.201555 1.534154 -0.427951 C -2.241779 0.495564 -0.084397 C -1.689542 -0.922480 -0.270491 C -0.320832 -1.059724 0.399118 H 4.046999 -0.216259 0.981274 H 3.409581 -0.773679 -0.696818 H 1.769135 0.457926 1.644773 H 1.054819 -0.526622 -1.206063 H 0.823202 2.057668 -0.789383 H -1.546994 2.561164 -0.637416 H -2.566484 0.639949 0.973844 H -3.159392 0.655018 -0.689964 H -2.402036 -1.678987 0.119332 H -1.592340 -1.130872 -1.359580 H 0.058129 -2.101827 0.353883 H -0.422883 -0.827150 1.483744 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 6.037712 -0.639764 0.556315 1 C 6.0000 0 12.011 3.682152 0.042245 1.215599 2 C 6.0000 0 12.011 1.363969 -0.202229 -0.428069 3 C 6.0000 0 12.011 0.220457 2.379863 -0.954385 4 C 6.0000 0 12.011 -2.270611 2.899131 -0.808710 5 C 6.0000 0 12.011 -4.236348 0.936480 -0.159488 6 C 6.0000 0 12.011 -3.192772 -1.743235 -0.511154 7 C 6.0000 0 12.011 -0.606284 -2.002589 0.754224 8 H 1.0000 0 1.008 7.647719 -0.408670 1.854339 9 H 1.0000 0 1.008 6.443174 -1.462042 -1.316795 10 H 1.0000 0 1.008 3.343181 0.865355 3.108170 11 H 1.0000 0 1.008 1.993319 -0.995172 -2.279129 12 H 1.0000 0 1.008 1.555626 3.888428 -1.491717 13 H 1.0000 0 1.008 -2.923396 4.839898 -1.204541 14 H 1.0000 0 1.008 -4.849952 1.209328 1.840299 15 H 1.0000 0 1.008 -5.970386 1.237805 -1.303843 16 H 1.0000 0 1.008 -4.539190 -3.172826 0.225505 17 H 1.0000 0 1.008 -3.009087 -2.137038 -2.569233 18 H 1.0000 0 1.008 0.109847 -3.971877 0.668742 19 H 1.0000 0 1.008 -0.799133 -1.563087 2.803870 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343782704900 0.00000000 0.00000000 C 2 1 0 1.509350780207 125.54107923 0.00000000 C 3 2 1 1.520114068754 110.61438863 241.92351499 C 4 3 2 1.348756106580 124.17471953 225.14306417 C 5 4 3 1.509557258508 123.11537614 358.47017276 C 6 5 4 1.533116506957 111.13273773 342.33225477 C 7 6 5 1.529895532816 110.61599201 48.18141276 H 1 2 3 1.101196409758 121.72953647 180.03544087 H 1 2 3 1.103569909593 121.29447732 359.93941739 H 2 1 3 1.106757125547 119.40459343 180.19978493 H 3 2 1 1.116459260869 107.17957437 358.48232608 H 4 3 2 1.103327627630 116.27415607 45.34981264 H 5 4 3 1.103608679468 118.99047735 179.31108983 H 6 5 4 1.116313675581 109.09871733 103.59663548 H 6 5 4 1.110923385949 110.26573017 218.35586304 H 7 6 5 1.109915643184 110.88973702 171.86633205 H 7 6 5 1.113098664426 108.86773433 287.85580452 H 8 7 6 1.109790468811 111.83225177 175.00530405 H 8 7 6 1.113965581836 108.99386864 58.76686496 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539381295761 0.00000000 0.00000000 C 2 1 0 2.852259614612 125.54107923 0.00000000 C 3 2 1 2.872599282265 110.61438863 241.92351499 C 4 3 2 2.548779662890 124.17471953 225.14306417 C 5 4 3 2.852649802052 123.11537614 358.47017276 C 6 5 4 2.897170329542 111.13273773 342.33225477 C 7 6 5 2.891083570532 110.61599201 48.18141276 H 1 2 3 2.080959634100 121.72953647 180.03544087 H 1 2 3 2.085444898767 121.29447732 359.93941739 H 2 1 3 2.091467864049 119.40459343 180.19978493 H 3 2 1 2.109802242723 107.17957437 358.48232608 H 4 3 2 2.084987052210 116.27415607 45.34981264 H 5 4 3 2.085518163214 118.99047735 179.31108983 H 6 5 4 2.109527126400 109.09871733 103.59663548 H 6 5 4 2.099340955212 110.26573017 218.35586304 H 7 6 5 2.097436597373 110.88973702 171.86633205 H 7 6 5 2.103451635799 108.86773433 287.85580452 H 8 7 6 2.097200052089 111.83225177 175.00530405 H 8 7 6 2.105089872284 108.99386864 58.76686496 ************************************************************ * 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 ... 20 Number of basis functions ... 172 Number of shells ... 84 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 ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => 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 ... 3570 Shell pairs after pre-screening ... 3361 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8724 la=0 lb=0: 1120 shell pairs la=1 lb=0: 1258 shell pairs la=1 lb=1: 380 shell pairs la=2 lb=0: 360 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 33 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.84 MB left = 4088.16 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.681594989706 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.579e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86431 Total number of batches ... 1360 Average number of points per batch ... 63 Average number of grid points per atom ... 4322 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.5 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: 10.5 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 -311.3818345419674642 0.00e+00 4.64e-04 4.58e-03 1.56e-02 0.700 0.1 2 -311.3821450201928656 -3.10e-04 4.29e-04 4.17e-03 1.21e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -311.3823836937697251 -2.39e-04 3.35e-04 3.15e-03 8.77e-03 0.700 0.1 4 -311.3825530316563572 -1.69e-04 8.25e-04 7.58e-03 6.23e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -311.3829497827629211 -3.97e-04 3.28e-05 1.85e-04 9.91e-05 0.1 *** Restarting incremental Fock matrix formation *** 6 -311.3829500212812036 -2.39e-07 2.92e-05 1.48e-04 3.94e-05 0.1 7 -311.3829500646605766 -4.34e-08 1.23e-05 6.27e-05 1.98e-05 0.1 8 -311.3829500856824097 -2.10e-08 8.27e-06 4.93e-05 1.12e-05 0.1 9 -311.3829500940090611 -8.33e-09 2.98e-06 2.85e-05 6.57e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.38295009063313 Eh -8473.16084 eV Components: Nuclear Repulsion : 357.68159498970647 Eh 9733.01102 eV Electronic Energy : -669.06454508033949 Eh -18206.17186 eV One Electron Energy: -1127.25337031304730 Eh -30674.12365 eV Two Electron Energy: 458.18882523270776 Eh 12467.95179 eV Virial components: Potential Energy : -618.91715870735129 Eh -16841.59210 eV Kinetic Energy : 307.53420861671822 Eh 8368.43126 eV Virial Ratio : 2.01251484019039 DFT components: N(Alpha) : 30.000018123665 electrons N(Beta) : 30.000018123665 electrons N(Total) : 60.000036247329 electrons E(X) : -45.331180312755 Eh E(C) : -1.966485078259 Eh E(XC) : -47.297665391015 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.3267e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8499e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.9806e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.9088e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.5657e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1831e-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: 10.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018528262 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.401478352883 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000503876 -0.000070681 0.000043560 2 C : 0.000423287 -0.000008698 0.000161783 3 C : 0.000180504 -0.000049448 -0.000057424 4 C : 0.000035152 0.000371505 -0.000159569 5 C : -0.000247900 0.000402785 -0.000112345 6 C : -0.000410607 0.000082613 0.000012066 7 C : -0.000315735 -0.000271072 -0.000051804 8 C : -0.000094367 -0.000333055 0.000123502 9 H : 0.000078592 -0.000007286 0.000017077 10 H : 0.000115801 -0.000022761 -0.000008030 11 H : 0.000115151 0.000012718 0.000082121 12 H : 0.000076413 -0.000022900 -0.000047346 13 H : 0.000023527 0.000138345 -0.000057990 14 H : -0.000042733 0.000120895 -0.000024432 15 H : -0.000114400 0.000032122 0.000032806 16 H : -0.000107821 0.000025240 -0.000017862 17 H : -0.000085338 -0.000088423 0.000006698 18 H : -0.000082040 -0.000079136 -0.000041373 19 H : -0.000024955 -0.000146867 0.000023831 20 H : -0.000026405 -0.000085897 0.000074731 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 ... 0.0012551840 RMS gradient ... 0.0001620436 MAX gradient ... 0.0005038757 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000056928 0.000177191 0.000168241 2 C : 0.000305159 -0.000056584 -0.000571737 3 C : 0.000169991 -0.001732026 0.001091204 4 C : -0.000087277 0.000396084 -0.000035776 5 C : 0.000666153 0.000853414 -0.000478036 6 C : -0.001296714 -0.001135746 -0.001007565 7 C : 0.001733509 0.000848467 0.002025863 8 C : -0.001160518 0.001252651 -0.001303726 9 H : 0.000037333 -0.000038159 -0.000077537 10 H : 0.000078261 -0.000048816 -0.000039936 11 H : -0.000118530 0.000024682 0.000009990 12 H : 0.000246019 0.000741687 -0.000192894 13 H : -0.000242701 0.000150856 -0.000135313 14 H : 0.000218227 -0.000059233 -0.000390304 15 H : 0.000484018 -0.000027331 0.000263737 16 H : -0.000289114 0.000288220 0.000849375 17 H : -0.000296630 -0.000434293 -0.001350562 18 H : -0.000683231 -0.000158940 -0.000165785 19 H : 0.000330572 -0.000067989 0.001030126 20 H : -0.000151457 -0.000974136 0.000310636 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001085964 0.0002683423 0.0000450764 Norm of the Cartesian gradient ... 0.0054538620 RMS gradient ... 0.0007040906 MAX gradient ... 0.0020258626 ------- TIMINGS ------- Total SCF gradient time .... 0.513 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.030 sec ( 5.9%) RI-J Coulomb gradient .... 0.111 sec ( 21.6%) XC gradient .... 0.339 sec ( 66.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 Number of internal coordinates .... 97 Current Energy .... -311.401478353 Eh Current gradient norm .... 0.005453862 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 .... 0.989611525 Lowest eigenvalues of augmented Hessian: -0.000216302 0.007939841 0.014272673 0.017744580 0.024938317 Length of the computed step .... 0.145276479 The final length of the internal step .... 0.145276479 Converting the step to Cartesian space: Initial RMS(Int)= 0.0147505916 Transforming coordinates: Iter 0: RMS(Cart)= 0.0238151347 RMS(Int)= 0.0147728040 done Storing new coordinates .... done The predicted energy change is .... -0.000110433 Previously predicted energy change .... -0.000439699 Actually observed energy change .... -0.000539991 Ratio of predicted to observed change .... 1.228089972 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005399905 0.0000050000 NO RMS gradient 0.0003495611 0.0001000000 NO MAX gradient 0.0014165796 0.0003000000 NO RMS step 0.0147505916 0.0020000000 NO MAX step 0.0482823682 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0022 Max(Angles) 0.48 Max(Dihed) 2.77 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) 1.3438 0.000118 -0.0007 1.3431 2. B(C 2,C 1) 1.5094 0.000010 -0.0005 1.5089 3. B(C 3,C 2) 1.5201 0.000672 -0.0019 1.5182 4. B(C 4,C 3) 1.3488 -0.000172 -0.0007 1.3481 5. B(C 5,C 4) 1.5096 0.001153 -0.0022 1.5074 6. B(C 6,C 5) 1.5331 -0.000004 -0.0008 1.5323 7. B(C 7,C 2) 1.5447 0.000225 -0.0022 1.5425 8. B(C 7,C 6) 1.5299 -0.000362 -0.0003 1.5296 9. B(H 8,C 0) 1.1012 -0.000021 -0.0002 1.1010 10. B(H 9,C 0) 1.1036 0.000067 -0.0004 1.1032 11. B(H 10,C 1) 1.1068 0.000040 -0.0001 1.1067 12. B(H 11,C 2) 1.1165 -0.000037 0.0002 1.1167 13. B(H 12,C 3) 1.1033 -0.000011 0.0000 1.1034 14. B(H 13,C 4) 1.1036 -0.000049 0.0001 1.1037 15. B(H 14,C 5) 1.1163 0.000103 0.0001 1.1164 16. B(H 15,C 5) 1.1109 -0.000181 0.0005 1.1115 17. B(H 16,C 6) 1.1099 0.000010 0.0001 1.1100 18. B(H 17,C 6) 1.1131 0.000136 -0.0001 1.1130 19. B(H 18,C 7) 1.1098 0.000135 -0.0003 1.1095 20. B(H 19,C 7) 1.1140 0.000111 -0.0001 1.1139 21. A(C 1,C 0,H 8) 121.73 0.000071 0.09 121.82 22. A(H 8,C 0,H 9) 116.98 -0.000110 -0.24 116.74 23. A(C 1,C 0,H 9) 121.29 0.000039 0.15 121.44 24. A(C 0,C 1,H 10) 119.40 -0.000029 -0.05 119.36 25. A(C 0,C 1,C 2) 125.54 0.000301 -0.06 125.48 26. A(C 2,C 1,H 10) 115.05 -0.000273 0.11 115.16 27. A(C 3,C 2,C 7) 111.09 -0.000225 0.07 111.16 28. A(C 1,C 2,C 3) 110.61 -0.000045 -0.06 110.55 29. A(C 7,C 2,H 11) 108.96 0.000449 -0.06 108.90 30. A(C 1,C 2,C 7) 111.59 0.000528 -0.22 111.38 31. A(C 1,C 2,H 11) 107.18 -0.000319 0.10 107.28 32. A(C 3,C 2,H 11) 107.21 -0.000419 0.14 107.34 33. A(C 2,C 3,C 4) 124.17 0.000135 -0.08 124.09 34. A(C 4,C 3,H 12) 119.55 -0.000371 0.12 119.67 35. A(C 2,C 3,H 12) 116.27 0.000237 -0.04 116.24 36. A(C 5,C 4,H 13) 117.89 0.000290 -0.33 117.56 37. A(C 3,C 4,H 13) 118.99 -0.000238 0.19 119.18 38. A(C 3,C 4,C 5) 123.12 -0.000052 0.14 123.25 39. A(H 14,C 5,H 15) 104.95 -0.000261 -0.19 104.76 40. A(C 6,C 5,H 15) 111.35 0.000547 -0.45 110.90 41. A(C 4,C 5,H 15) 110.27 0.000018 -0.37 109.89 42. A(C 6,C 5,H 14) 109.84 -0.000016 0.36 110.21 43. A(C 4,C 5,H 14) 109.10 -0.000039 0.16 109.26 44. A(C 4,C 5,C 6) 111.13 -0.000255 0.48 111.61 45. A(C 7,C 6,H 17) 109.47 0.000769 -0.13 109.34 46. A(C 5,C 6,H 17) 108.87 -0.000441 0.21 109.08 47. A(C 7,C 6,H 16) 111.07 0.000107 -0.36 110.70 48. A(C 5,C 6,H 16) 110.89 0.000073 -0.21 110.68 49. A(C 5,C 6,C 7) 110.62 0.000250 0.35 110.96 50. A(H 16,C 6,H 17) 105.79 -0.000800 0.11 105.90 51. A(H 18,C 7,H 19) 105.49 -0.001417 0.47 105.95 52. A(C 2,C 7,C 6) 111.79 0.000327 0.07 111.86 53. A(C 6,C 7,H 19) 108.99 -0.000009 0.08 109.08 54. A(C 2,C 7,H 19) 109.11 0.001113 -0.19 108.92 55. A(C 6,C 7,H 18) 111.83 0.000246 -0.30 111.54 56. A(C 2,C 7,H 18) 109.40 -0.000324 -0.13 109.27 57. D(C 2,C 1,C 0,H 8) -179.96 -0.000073 0.04 -179.93 58. D(C 2,C 1,C 0,H 9) -0.06 -0.000092 0.09 0.03 59. D(H 10,C 1,C 0,H 9) -179.86 0.000061 -0.07 -179.93 60. D(H 10,C 1,C 0,H 8) 0.24 0.000081 -0.12 0.12 61. D(C 3,C 2,C 1,H 10) 61.73 0.000106 -0.28 61.46 62. D(C 7,C 2,C 1,C 0) 117.70 0.000197 -0.33 117.36 63. D(H 11,C 2,C 1,C 0) -1.52 -0.000454 -0.20 -1.72 64. D(C 3,C 2,C 1,C 0) -118.08 0.000254 -0.43 -118.50 65. D(C 7,C 2,C 1,H 10) -62.49 0.000050 -0.18 -62.68 66. D(C 4,C 3,C 2,H 11) 108.60 0.000403 -0.54 108.06 67. D(H 12,C 3,C 2,C 7) 169.86 0.000351 -1.05 168.81 68. D(H 12,C 3,C 2,C 1) 45.35 -0.000136 -0.79 44.56 69. D(C 4,C 3,C 2,C 7) -10.35 0.000243 -0.58 -10.93 70. D(C 4,C 3,C 2,C 1) -134.86 -0.000243 -0.32 -135.18 71. D(C 5,C 4,C 3,C 2) -1.53 0.000082 -0.60 -2.13 72. D(H 13,C 4,C 3,H 12) -0.90 0.000028 -0.08 -0.98 73. D(H 13,C 4,C 3,C 2) 179.31 0.000138 -0.55 178.76 74. D(C 5,C 4,C 3,H 12) 178.26 -0.000028 -0.12 178.14 75. D(H 14,C 5,C 4,H 13) -77.24 -0.000360 2.49 -74.74 76. D(H 14,C 5,C 4,C 3) 103.60 -0.000300 2.54 106.14 77. D(C 6,C 5,C 4,H 13) 161.50 -0.000151 1.66 163.16 78. D(H 15,C 5,C 4,C 3) -141.64 -0.000626 2.21 -139.44 79. D(C 6,C 5,C 4,C 3) -17.67 -0.000091 1.71 -15.96 80. D(H 16,C 6,C 5,H 15) -64.78 0.000597 -2.50 -67.28 81. D(H 16,C 6,C 5,H 14) 51.04 0.000590 -2.77 48.27 82. D(H 16,C 6,C 5,C 4) 171.87 0.000364 -2.06 169.81 83. D(C 7,C 6,C 5,H 15) 171.54 0.000230 -2.18 169.36 84. D(C 7,C 6,C 5,H 14) -72.64 0.000224 -2.44 -75.08 85. D(C 7,C 6,C 5,C 4) 48.18 -0.000003 -1.73 46.45 86. D(C 6,C 7,C 2,C 3) 41.33 -0.000303 0.47 41.80 87. D(C 6,C 7,C 2,C 1) 165.28 -0.000142 0.32 165.60 88. D(H 18,C 7,C 6,H 17) -65.03 0.000094 1.50 -63.53 89. D(H 18,C 7,C 6,H 16) 51.42 -0.000355 1.33 52.75 90. D(C 2,C 7,C 6,H 17) 58.03 0.000094 1.16 59.19 91. D(C 2,C 7,C 6,H 16) 174.48 -0.000355 1.00 175.48 92. D(C 2,C 7,C 6,C 5) -61.93 -0.000007 0.76 -61.18 93. D(H 18,C 7,C 2,H 11) 47.87 0.000376 -0.13 47.74 94. D(H 18,C 7,C 6,C 5) 175.01 -0.000007 1.09 176.10 95. D(H 18,C 7,C 2,C 3) 165.76 0.000007 0.04 165.80 96. D(H 18,C 7,C 2,C 1) -70.29 0.000168 -0.12 -70.40 97. D(C 6,C 7,C 2,H 11) -76.56 0.000066 0.30 -76.26 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.801 %) Internal coordinates : 0.000 s ( 1.024 %) B/P matrices and projection : 0.003 s (59.003 %) Hessian update/contruction : 0.000 s ( 8.012 %) Making the step : 0.001 s (11.151 %) Converting the step to Cartesian: 0.000 s ( 1.246 %) Storing new data : 0.000 s ( 0.401 %) Checking convergence : 0.000 s ( 0.534 %) Final printing : 0.001 s (17.828 %) Total time : 0.004 s Time for energy+gradient : 4.253 s Time for complete geometry iter : 4.869 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.192784 -0.344683 0.286779 C 1.950001 0.022526 0.639635 C 0.720801 -0.102281 -0.226470 C 0.116765 1.264519 -0.495531 C -1.201361 1.536381 -0.418380 C -2.242077 0.494251 -0.097726 C -1.687318 -0.924468 -0.262412 C -0.316080 -1.055533 0.402613 H 4.048642 -0.227118 0.969383 H 3.404552 -0.780607 -0.704278 H 1.776877 0.457494 1.642402 H 1.047800 -0.520940 -1.208679 H 0.825078 2.066476 -0.764883 H -1.551069 2.565339 -0.611000 H -2.606425 0.646909 0.946472 H -3.139310 0.646265 -0.735837 H -2.396378 -1.673337 0.148243 H -1.594479 -1.155432 -1.347228 H 0.064262 -2.096490 0.350089 H -0.413067 -0.819269 1.486806 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 6.033488 -0.651356 0.541933 1 C 6.0000 0 12.011 3.684968 0.042569 1.208734 2 C 6.0000 0 12.011 1.362117 -0.193283 -0.427966 3 C 6.0000 0 12.011 0.220655 2.389595 -0.936418 4 C 6.0000 0 12.011 -2.270244 2.903339 -0.790623 5 C 6.0000 0 12.011 -4.236911 0.933998 -0.184675 6 C 6.0000 0 12.011 -3.188568 -1.746991 -0.495886 7 C 6.0000 0 12.011 -0.597305 -1.994669 0.760828 8 H 1.0000 0 1.008 7.650825 -0.429190 1.831868 9 H 1.0000 0 1.008 6.433670 -1.475133 -1.330892 10 H 1.0000 0 1.008 3.357811 0.864537 3.103689 11 H 1.0000 0 1.008 1.980056 -0.984434 -2.284072 12 H 1.0000 0 1.008 1.559171 3.905073 -1.445419 13 H 1.0000 0 1.008 -2.931096 4.847788 -1.154622 14 H 1.0000 0 1.008 -4.925430 1.222481 1.788573 15 H 1.0000 0 1.008 -5.932436 1.221264 -1.390530 16 H 1.0000 0 1.008 -4.528498 -3.162149 0.280139 17 H 1.0000 0 1.008 -3.013130 -2.183450 -2.545892 18 H 1.0000 0 1.008 0.121438 -3.961791 0.661572 19 H 1.0000 0 1.008 -0.780583 -1.548194 2.809656 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343078722646 0.00000000 0.00000000 C 2 1 0 1.508855842427 125.47870964 0.00000000 C 3 2 1 1.518353110176 110.56976694 241.50315337 C 4 3 2 1.348079900707 124.08197786 224.80923100 C 5 4 3 1.507296314623 123.22004687 357.88226367 C 6 5 4 1.532201297041 111.55086872 344.05277349 C 7 6 5 1.529617249505 110.92752459 46.46043768 H 1 2 3 1.101028352026 121.81683044 180.07211890 H 1 2 3 1.103208122113 121.44436914 0.02912155 H 2 1 3 1.106666039980 119.35851657 180.04506900 H 3 2 1 1.116664104122 107.29847686 358.27153831 H 4 3 2 1.103354305133 116.24171550 44.56133272 H 5 4 3 1.103699850376 119.19813520 178.77121937 H 6 5 4 1.116424645534 109.25440598 106.13968961 H 6 5 4 1.111450027411 109.91817470 220.57535539 H 7 6 5 1.110049415123 110.70906766 169.80899561 H 7 6 5 1.113009158765 109.09316872 285.95625843 H 8 7 6 1.109508308868 111.53794303 176.09916890 H 8 7 6 1.113867874880 109.08384393 59.40006439 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.538050962097 0.00000000 0.00000000 C 2 1 0 2.851324317755 125.47870964 0.00000000 C 3 2 1 2.869271552820 110.56976694 241.50315337 C 4 3 2 2.547501818980 124.08197786 224.80923100 C 5 4 3 2.848377237306 123.22004687 357.88226367 C 6 5 4 2.895440833446 111.55086872 344.05277349 C 7 6 5 2.890557691286 110.92752459 46.46043768 H 1 2 3 2.080642051011 121.81683044 180.07211890 H 1 2 3 2.084761219511 121.44436914 0.02912155 H 2 1 3 2.091295737274 119.35851657 180.04506900 H 3 2 1 2.110189340372 107.29847686 358.27153831 H 4 3 2 2.085037465385 116.24171550 44.56133272 H 5 4 3 2.085690451260 119.19813520 178.77121937 H 6 5 4 2.109736829220 109.25440598 106.13968961 H 6 5 4 2.100336163347 109.91817470 220.57535539 H 7 6 5 2.097689389702 110.70906766 169.80899561 H 7 6 5 2.103282494612 109.09316872 285.95625843 H 8 7 6 2.096666847071 111.53794303 176.09916890 H 8 7 6 2.104905232896 109.08384393 59.40006439 ************************************************************ * 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 ... 20 Number of basis functions ... 172 Number of shells ... 84 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 ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => 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 ... 3570 Shell pairs after pre-screening ... 3361 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8723 la=0 lb=0: 1120 shell pairs la=1 lb=0: 1258 shell pairs la=1 lb=1: 380 shell pairs la=2 lb=0: 360 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 33 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.84 MB left = 4088.16 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.823706593509 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.360e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86436 Total number of batches ... 1360 Average number of points per batch ... 63 Average number of grid points per atom ... 4322 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.4 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: 10.5 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 -311.3826479110891796 0.00e+00 2.84e-04 2.88e-03 1.05e-02 0.700 0.1 2 -311.3827707989285045 -1.23e-04 2.66e-04 2.62e-03 8.13e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -311.3828657949187573 -9.50e-05 2.10e-04 1.98e-03 5.90e-03 0.700 0.1 4 -311.3829333676668512 -6.76e-05 5.20e-04 4.77e-03 4.20e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -311.3830917462437355 -1.58e-04 2.19e-05 1.16e-04 7.17e-05 0.1 *** Restarting incremental Fock matrix formation *** 6 -311.3830918653426352 -1.19e-07 2.03e-05 1.02e-04 3.64e-05 0.1 7 -311.3830918936284888 -2.83e-08 8.61e-06 6.86e-05 1.39e-05 0.1 8 -311.3830918900998768 3.53e-09 6.54e-06 4.55e-05 2.72e-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 : -311.38309189990048 Eh -8473.16470 eV Components: Nuclear Repulsion : 357.82370659350909 Eh 9736.87807 eV Electronic Energy : -669.20679849340968 Eh -18210.04277 eV One Electron Energy: -1127.53669959790682 Eh -30681.83343 eV Two Electron Energy: 458.32990110449720 Eh 12471.79066 eV Virial components: Potential Energy : -618.93329984445302 Eh -16842.03132 eV Kinetic Energy : 307.55020794455254 Eh 8368.86662 eV Virial Ratio : 2.01246262839802 DFT components: N(Alpha) : 30.000017999267 electrons N(Beta) : 30.000017999267 electrons N(Total) : 60.000035998534 electrons E(X) : -45.334997039176 Eh E(C) : -1.966787387277 Eh E(XC) : -47.301784426453 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.5286e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.5538e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.5361e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.1667e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.7197e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.0594e-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: 10.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018532135 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.401624035289 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000504667 -0.000072081 0.000041531 2 C : 0.000422166 -0.000008769 0.000160462 3 C : 0.000180245 -0.000048105 -0.000056961 4 C : 0.000035799 0.000373238 -0.000156050 5 C : -0.000248252 0.000403844 -0.000110432 6 C : -0.000411616 0.000082412 0.000007401 7 C : -0.000316079 -0.000272879 -0.000050255 8 C : -0.000092822 -0.000332704 0.000124284 9 H : 0.000078893 -0.000007587 0.000016821 10 H : 0.000115940 -0.000023019 -0.000008615 11 H : 0.000114872 0.000012492 0.000081549 12 H : 0.000076194 -0.000022467 -0.000047581 13 H : 0.000023500 0.000138511 -0.000056442 14 H : -0.000043070 0.000120703 -0.000023313 15 H : -0.000114575 0.000032228 0.000031986 16 H : -0.000107516 0.000024828 -0.000019594 17 H : -0.000085119 -0.000088211 0.000007883 18 H : -0.000082217 -0.000080780 -0.000041534 19 H : -0.000025242 -0.000146241 0.000023900 20 H : -0.000025767 -0.000085416 0.000074963 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 ... 0.0012556205 RMS gradient ... 0.0001620999 MAX gradient ... 0.0005046674 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000982981 0.000298014 0.000224692 2 C : 0.000246337 -0.000046736 -0.000460437 3 C : -0.000475866 -0.001402535 0.001467048 4 C : -0.000463116 -0.000213572 -0.000235083 5 C : 0.000891485 0.000246788 -0.000238550 6 C : 0.000202265 -0.001036848 -0.000663567 7 C : 0.001457781 0.001518446 0.001402113 8 C : -0.000566560 0.001130740 -0.001197601 9 H : 0.000055739 -0.000105109 -0.000365588 10 H : 0.000324061 0.000012950 0.000268259 11 H : 0.000045341 -0.000060521 0.000037047 12 H : 0.000056483 0.000584049 -0.000309125 13 H : -0.000073021 0.000045420 -0.000083706 14 H : -0.000122358 -0.000097301 -0.000133729 15 H : 0.000001150 0.000139773 0.000209194 16 H : -0.000126989 0.000167234 0.000486096 17 H : -0.000166066 -0.000392278 -0.000762671 18 H : -0.000522649 -0.000383849 -0.000132857 19 H : 0.000278184 0.000044824 0.000255226 20 H : -0.000059221 -0.000449487 0.000233239 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000585558 0.0002214196 0.0000790044 Norm of the Cartesian gradient ... 0.0045518140 RMS gradient ... 0.0005876367 MAX gradient ... 0.0015184456 ------- TIMINGS ------- Total SCF gradient time .... 0.509 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.030 sec ( 5.9%) RI-J Coulomb gradient .... 0.111 sec ( 21.9%) XC gradient .... 0.336 sec ( 66.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 Number of internal coordinates .... 97 Current Energy .... -311.401624035 Eh Current gradient norm .... 0.004551814 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 .... 0.995276452 Lowest eigenvalues of augmented Hessian: -0.000086396 0.005605449 0.014275840 0.018405801 0.024925828 Length of the computed step .... 0.097542077 The final length of the internal step .... 0.097542077 Converting the step to Cartesian space: Initial RMS(Int)= 0.0099038973 Transforming coordinates: Iter 0: RMS(Cart)= 0.0183204795 RMS(Int)= 0.0099117720 done Storing new coordinates .... done The predicted energy change is .... -0.000043609 Previously predicted energy change .... -0.000110433 Actually observed energy change .... -0.000145682 Ratio of predicted to observed change .... 1.319187168 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001456824 0.0000050000 NO RMS gradient 0.0002774284 0.0001000000 NO MAX gradient 0.0010633982 0.0003000000 NO RMS step 0.0099038973 0.0020000000 NO MAX step 0.0318379604 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0012 Max(Angles) 0.39 Max(Dihed) 1.82 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) 1.3431 -0.000651 0.0001 1.3432 2. B(C 2,C 1) 1.5089 -0.000409 0.0002 1.5091 3. B(C 3,C 2) 1.5184 -0.000123 -0.0010 1.5174 4. B(C 4,C 3) 1.3481 -0.000725 0.0002 1.3483 5. B(C 5,C 4) 1.5073 0.000152 -0.0011 1.5062 6. B(C 6,C 5) 1.5322 -0.000633 0.0009 1.5331 7. B(C 7,C 2) 1.5426 -0.001063 0.0004 1.5430 8. B(C 7,C 6) 1.5296 -0.000888 0.0012 1.5308 9. B(H 8,C 0) 1.1010 -0.000193 0.0001 1.1011 10. B(H 9,C 0) 1.1032 -0.000187 -0.0000 1.1032 11. B(H 10,C 1) 1.1067 0.000005 -0.0001 1.1066 12. B(H 11,C 2) 1.1167 0.000069 -0.0001 1.1166 13. B(H 12,C 3) 1.1034 0.000007 0.0000 1.1034 14. B(H 13,C 4) 1.1037 -0.000028 0.0001 1.1038 15. B(H 14,C 5) 1.1164 0.000212 -0.0003 1.1162 16. B(H 15,C 5) 1.1115 -0.000152 0.0004 1.1118 17. B(H 16,C 6) 1.1100 0.000087 -0.0001 1.1099 18. B(H 17,C 6) 1.1130 0.000168 -0.0003 1.1127 19. B(H 18,C 7) 1.1095 0.000041 -0.0002 1.1093 20. B(H 19,C 7) 1.1139 0.000136 -0.0002 1.1136 21. A(C 1,C 0,H 8) 121.82 0.000188 -0.02 121.80 22. A(H 8,C 0,H 9) 116.74 -0.000488 0.03 116.77 23. A(C 1,C 0,H 9) 121.44 0.000301 -0.02 121.43 24. A(C 0,C 1,H 10) 119.36 -0.000059 -0.00 119.36 25. A(C 0,C 1,C 2) 125.48 -0.000000 -0.03 125.45 26. A(C 2,C 1,H 10) 115.16 0.000059 0.03 115.20 27. A(C 3,C 2,C 7) 111.17 0.000073 -0.09 111.08 28. A(C 1,C 2,C 3) 110.57 -0.000071 0.00 110.57 29. A(C 7,C 2,H 11) 108.90 0.000295 -0.13 108.77 30. A(C 1,C 2,C 7) 111.38 0.000160 -0.19 111.19 31. A(C 1,C 2,H 11) 107.30 -0.000013 0.08 107.38 32. A(C 3,C 2,H 11) 107.35 -0.000464 0.33 107.68 33. A(C 2,C 3,C 4) 124.08 0.000012 -0.05 124.04 34. A(C 4,C 3,H 12) 119.68 -0.000100 0.07 119.75 35. A(C 2,C 3,H 12) 116.24 0.000088 -0.03 116.22 36. A(C 5,C 4,H 13) 117.58 -0.000044 -0.14 117.44 37. A(C 3,C 4,H 13) 119.20 0.000210 0.00 119.20 38. A(C 3,C 4,C 5) 123.22 -0.000167 0.13 123.35 39. A(H 14,C 5,H 15) 104.76 -0.000227 0.02 104.78 40. A(C 6,C 5,H 15) 110.93 0.000261 -0.30 110.63 41. A(C 4,C 5,H 15) 109.92 -0.000041 -0.19 109.72 42. A(C 6,C 5,H 14) 110.20 0.000134 0.09 110.29 43. A(C 4,C 5,H 14) 109.25 -0.000019 0.10 109.36 44. A(C 4,C 5,C 6) 111.55 -0.000116 0.27 111.82 45. A(C 7,C 6,H 17) 109.34 0.000548 -0.15 109.19 46. A(C 5,C 6,H 17) 109.09 -0.000218 0.12 109.21 47. A(C 7,C 6,H 16) 110.73 -0.000010 -0.22 110.51 48. A(C 5,C 6,H 16) 110.71 0.000131 -0.17 110.54 49. A(C 5,C 6,C 7) 110.93 0.000159 0.09 111.02 50. A(H 16,C 6,H 17) 105.89 -0.000641 0.32 106.22 51. A(H 18,C 7,H 19) 105.96 -0.000671 0.39 106.35 52. A(C 2,C 7,C 6) 111.86 0.000155 -0.05 111.81 53. A(C 6,C 7,H 19) 109.08 0.000038 0.04 109.12 54. A(C 2,C 7,H 19) 108.93 0.000535 -0.19 108.74 55. A(C 6,C 7,H 18) 111.54 0.000162 -0.21 111.33 56. A(C 2,C 7,H 18) 109.27 -0.000249 0.04 109.31 57. D(C 2,C 1,C 0,H 8) -179.93 -0.000085 0.09 -179.84 58. D(C 2,C 1,C 0,H 9) 0.03 -0.000077 0.09 0.12 59. D(H 10,C 1,C 0,H 9) -179.93 0.000017 0.01 -179.91 60. D(H 10,C 1,C 0,H 8) 0.12 0.000009 0.01 0.12 61. D(C 3,C 2,C 1,H 10) 61.46 0.000153 -0.39 61.07 62. D(C 7,C 2,C 1,C 0) 117.36 0.000086 -0.23 117.14 63. D(H 11,C 2,C 1,C 0) -1.73 -0.000357 -0.01 -1.74 64. D(C 3,C 2,C 1,C 0) -118.50 0.000244 -0.47 -118.97 65. D(C 7,C 2,C 1,H 10) -62.68 -0.000005 -0.15 -62.83 66. D(C 4,C 3,C 2,H 11) 108.07 0.000292 -0.71 107.36 67. D(H 12,C 3,C 2,C 7) 168.82 0.000203 -0.97 167.86 68. D(H 12,C 3,C 2,C 1) 44.56 -0.000004 -0.66 43.90 69. D(C 4,C 3,C 2,C 7) -10.93 0.000177 -0.70 -11.63 70. D(C 4,C 3,C 2,C 1) -135.19 -0.000030 -0.39 -135.58 71. D(C 5,C 4,C 3,C 2) -2.12 0.000044 -0.36 -2.48 72. D(H 13,C 4,C 3,H 12) -0.97 0.000040 -0.05 -1.02 73. D(H 13,C 4,C 3,C 2) 178.77 0.000067 -0.33 178.44 74. D(C 5,C 4,C 3,H 12) 178.14 0.000017 -0.08 178.05 75. D(H 14,C 5,C 4,H 13) -74.74 -0.000056 1.57 -73.17 76. D(H 14,C 5,C 4,C 3) 106.14 -0.000035 1.60 107.74 77. D(C 6,C 5,C 4,H 13) 163.18 -0.000135 1.21 164.39 78. D(H 15,C 5,C 4,C 3) -139.42 -0.000339 1.58 -137.85 79. D(C 6,C 5,C 4,C 3) -15.95 -0.000115 1.25 -14.70 80. D(H 16,C 6,C 5,H 15) -67.29 0.000299 -1.73 -69.02 81. D(H 16,C 6,C 5,H 14) 48.27 0.000257 -1.82 46.44 82. D(H 16,C 6,C 5,C 4) 169.81 0.000247 -1.46 168.35 83. D(C 7,C 6,C 5,H 15) 169.36 0.000107 -1.41 167.95 84. D(C 7,C 6,C 5,H 14) -75.08 0.000065 -1.50 -76.58 85. D(C 7,C 6,C 5,C 4) 46.46 0.000055 -1.14 45.32 86. D(C 6,C 7,C 2,C 3) 41.79 -0.000222 0.76 42.55 87. D(C 6,C 7,C 2,C 1) 165.59 -0.000144 0.57 166.16 88. D(H 18,C 7,C 6,H 17) -63.54 0.000306 0.44 -63.10 89. D(H 18,C 7,C 6,H 16) 52.76 -0.000153 0.62 53.38 90. D(C 2,C 7,C 6,H 17) 59.18 0.000214 0.30 59.49 91. D(C 2,C 7,C 6,H 16) 175.49 -0.000245 0.48 175.97 92. D(C 2,C 7,C 6,C 5) -61.17 0.000029 0.18 -60.99 93. D(H 18,C 7,C 2,H 11) 47.73 0.000257 0.21 47.94 94. D(H 18,C 7,C 6,C 5) 176.10 0.000121 0.32 176.42 95. D(H 18,C 7,C 2,C 3) 165.80 -0.000086 0.48 166.28 96. D(H 18,C 7,C 2,C 1) -70.40 -0.000008 0.30 -70.11 97. D(C 6,C 7,C 2,H 11) -76.27 0.000120 0.48 -75.79 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.965 %) Internal coordinates : 0.000 s ( 1.234 %) B/P matrices and projection : 0.002 s (44.168 %) Hessian update/contruction : 0.000 s ( 8.546 %) Making the step : 0.000 s (10.520 %) Converting the step to Cartesian: 0.000 s ( 1.077 %) Storing new data : 0.000 s ( 0.381 %) Checking convergence : 0.000 s ( 0.471 %) Final printing : 0.001 s (32.593 %) Total time : 0.004 s Time for energy+gradient : 4.234 s Time for complete geometry iter : 4.846 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.193230 -0.351290 0.278955 C 1.953383 0.022473 0.635681 C 0.720852 -0.097753 -0.226744 C 0.116051 1.269494 -0.486368 C -1.203032 1.537834 -0.410250 C -2.244320 0.492219 -0.108601 C -1.685560 -0.927379 -0.259317 C -0.313391 -1.050767 0.408142 H 4.051636 -0.238212 0.959238 H 3.399370 -0.788049 -0.712911 H 1.785673 0.458270 1.638940 H 1.041371 -0.519008 -1.209907 H 0.824778 2.075261 -0.743010 H -1.554282 2.568644 -0.590159 H -2.635075 0.646627 0.925458 H -3.126015 0.638735 -0.769915 H -2.392298 -1.671260 0.163833 H -1.589481 -1.170246 -1.340900 H 0.067484 -2.091387 0.358038 H -0.410378 -0.804202 1.489795 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 6.034330 -0.663843 0.527148 1 C 6.0000 0 12.011 3.691359 0.042467 1.201263 2 C 6.0000 0 12.011 1.362213 -0.184727 -0.428484 3 C 6.0000 0 12.011 0.219305 2.398996 -0.919103 4 C 6.0000 0 12.011 -2.273401 2.906085 -0.775261 5 C 6.0000 0 12.011 -4.241150 0.930159 -0.205225 6 C 6.0000 0 12.011 -3.185247 -1.752493 -0.490037 7 C 6.0000 0 12.011 -0.592223 -1.985663 0.771276 8 H 1.0000 0 1.008 7.656482 -0.450155 1.812698 9 H 1.0000 0 1.008 6.423879 -1.489198 -1.347206 10 H 1.0000 0 1.008 3.374432 0.866006 3.097148 11 H 1.0000 0 1.008 1.967907 -0.980784 -2.286393 12 H 1.0000 0 1.008 1.558605 3.921675 -1.404085 13 H 1.0000 0 1.008 -2.937167 4.854034 -1.115238 14 H 1.0000 0 1.008 -4.979570 1.221948 1.748862 15 H 1.0000 0 1.008 -5.907312 1.207034 -1.454929 16 H 1.0000 0 1.008 -4.520788 -3.158224 0.309599 17 H 1.0000 0 1.008 -3.003684 -2.211445 -2.533933 18 H 1.0000 0 1.008 0.127527 -3.952149 0.676595 19 H 1.0000 0 1.008 -0.775501 -1.519722 2.815305 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343194915028 0.00000000 0.00000000 C 2 1 0 1.509093904610 125.44708620 0.00000000 C 3 2 1 1.517416702282 110.58057535 241.03602255 C 4 3 2 1.348250647030 124.02966741 224.41079408 C 5 4 3 1.506181843031 123.33441759 357.52696781 C 6 5 4 1.533031842056 111.78830176 345.30574845 C 7 6 5 1.530873489164 111.00606743 45.32648525 H 1 2 3 1.101104984477 121.79932062 180.15858958 H 1 2 3 1.103199790328 121.42774938 0.12293685 H 2 1 3 1.106605470929 119.35736882 179.96426712 H 3 2 1 1.116601256069 107.38572446 358.26134569 H 4 3 2 1.103367431927 116.21811092 43.89968184 H 5 4 3 1.103772387499 119.21001831 178.45024878 H 6 5 4 1.116157853015 109.36215620 107.73955148 H 6 5 4 1.111841190637 109.73280168 222.15905265 H 7 6 5 1.109906440197 110.55230882 168.34692426 H 7 6 5 1.112671478471 109.21789642 284.87068259 H 8 7 6 1.109263442681 111.32649787 176.42428258 H 8 7 6 1.113631604336 109.12142938 59.34814855 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.538270533878 0.00000000 0.00000000 C 2 1 0 2.851774190082 125.44708620 0.00000000 C 3 2 1 2.867501998351 110.58057535 241.03602255 C 4 3 2 2.547824482768 124.02966741 224.41079408 C 5 4 3 2.846271191214 123.33441759 357.52696781 C 6 5 4 2.897010336067 111.78830176 345.30574845 C 7 6 5 2.892931640200 111.00606743 45.32648525 H 1 2 3 2.080786865357 121.79932062 180.15858958 H 1 2 3 2.084745474719 121.42774938 0.12293685 H 2 1 3 2.091181278354 119.35736882 179.96426712 H 3 2 1 2.110070574762 107.38572446 358.26134569 H 4 3 2 2.085062271430 116.21811092 43.89968184 H 5 4 3 2.085827526558 119.21001831 178.45024878 H 6 5 4 2.109232664424 109.36215620 107.73955148 H 6 5 4 2.101075354717 109.73280168 222.15905265 H 7 6 5 2.097419206248 110.55230882 168.34692426 H 7 6 5 2.102644371336 109.21789642 284.87068259 H 8 7 6 2.096204117037 111.32649787 176.42428258 H 8 7 6 2.104458746274 109.12142938 59.34814855 ************************************************************ * 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 ... 20 Number of basis functions ... 172 Number of shells ... 84 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 ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => 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 ... 3570 Shell pairs after pre-screening ... 3361 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8724 la=0 lb=0: 1120 shell pairs la=1 lb=0: 1258 shell pairs la=1 lb=1: 380 shell pairs la=2 lb=0: 360 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 33 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.84 MB left = 4088.16 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.792988415282 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.257e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86427 Total number of batches ... 1360 Average number of points per batch ... 63 Average number of grid points per atom ... 4321 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.5 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: 10.5 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 -311.3828965458116045 0.00e+00 2.07e-04 1.97e-03 7.60e-03 0.700 0.1 2 -311.3829668552789371 -7.03e-05 1.94e-04 1.80e-03 5.88e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -311.3830213093430075 -5.45e-05 1.54e-04 1.36e-03 4.27e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -311.3830600754999978 -3.88e-05 3.82e-04 3.26e-03 3.03e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -311.3831509577468069 -9.09e-05 3.16e-05 1.66e-04 5.94e-05 0.1 6 -311.3831510513879266 -9.36e-08 7.34e-06 5.97e-05 9.03e-06 0.1 7 -311.3831510459870060 5.40e-09 5.06e-06 4.75e-05 2.31e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.38315105548850 Eh -8473.16631 eV Components: Nuclear Repulsion : 357.79298841528157 Eh 9736.04219 eV Electronic Energy : -669.17613947077007 Eh -18209.20849 eV One Electron Energy: -1127.47706388789470 Eh -30680.21066 eV Two Electron Energy: 458.30092441712463 Eh 12471.00217 eV Virial components: Potential Energy : -618.93293526032539 Eh -16842.02140 eV Kinetic Energy : 307.54978420483684 Eh 8368.85509 eV Virial Ratio : 2.01246421570596 DFT components: N(Alpha) : 30.000015135896 electrons N(Beta) : 30.000015135896 electrons N(Total) : 60.000030271792 electrons E(X) : -45.334944337191 Eh E(C) : -1.966773201707 Eh E(XC) : -47.301717538898 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.4009e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.7501e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.0642e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0342e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3056e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4809e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018529597 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.401680652863 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000504758 -0.000073500 0.000039348 2 C : 0.000421412 -0.000008762 0.000159003 3 C : 0.000180091 -0.000046933 -0.000056528 4 C : 0.000036097 0.000374714 -0.000152643 5 C : -0.000248449 0.000404162 -0.000108573 6 C : -0.000412008 0.000081605 0.000003936 7 C : -0.000315703 -0.000274206 -0.000049642 8 C : -0.000092063 -0.000331460 0.000125759 9 H : 0.000078987 -0.000007879 0.000016517 10 H : 0.000115895 -0.000023264 -0.000009160 11 H : 0.000114698 0.000012322 0.000080861 12 H : 0.000076045 -0.000022305 -0.000047778 13 H : 0.000023475 0.000138748 -0.000055064 14 H : -0.000043297 0.000120632 -0.000022464 15 H : -0.000114679 0.000031974 0.000031116 16 H : -0.000107333 0.000024447 -0.000020934 17 H : -0.000084864 -0.000088159 0.000008402 18 H : -0.000082180 -0.000081841 -0.000041696 19 H : -0.000025439 -0.000145736 0.000024595 20 H : -0.000025443 -0.000084557 0.000074945 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 ... 0.0012549626 RMS gradient ... 0.0001620150 MAX gradient ... 0.0005047576 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000887982 0.000211018 0.000114761 2 C : 0.000038155 0.000013343 -0.000074630 3 C : -0.000457261 -0.000531392 0.000806667 4 C : -0.000331204 -0.000397876 -0.000186559 5 C : 0.000451333 -0.000038006 -0.000043212 6 C : 0.000582403 -0.000349976 -0.000158822 7 C : 0.000594475 0.000953262 0.000403123 8 C : 0.000009866 0.000469394 -0.000440689 9 H : 0.000062021 -0.000082838 -0.000303437 10 H : 0.000288142 0.000022025 0.000248225 11 H : 0.000090390 -0.000076669 0.000030450 12 H : -0.000053818 0.000255839 -0.000207951 13 H : 0.000074715 -0.000056233 -0.000042339 14 H : -0.000182916 -0.000084147 -0.000016504 15 H : -0.000099280 0.000069963 0.000101741 16 H : -0.000013455 0.000013249 0.000144287 17 H : -0.000029465 -0.000199252 -0.000207096 18 H : -0.000214473 -0.000274030 -0.000053190 19 H : 0.000087308 0.000063043 -0.000188109 20 H : -0.000008954 0.000019283 0.000073285 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000474070 0.0001381681 0.0001191713 Norm of the Cartesian gradient ... 0.0023587816 RMS gradient ... 0.0003045174 MAX gradient ... 0.0009532619 ------- TIMINGS ------- Total SCF gradient time .... 0.569 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.029 sec ( 5.1%) RI-J Coulomb gradient .... 0.130 sec ( 22.8%) XC gradient .... 0.369 sec ( 64.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 Number of internal coordinates .... 97 Current Energy .... -311.401680653 Eh Current gradient norm .... 0.002358782 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 .... 0.998822637 Lowest eigenvalues of augmented Hessian: -0.000026102 0.004810822 0.014290994 0.017769713 0.024758477 Length of the computed step .... 0.048568407 The final length of the internal step .... 0.048568407 Converting the step to Cartesian space: Initial RMS(Int)= 0.0049313745 Transforming coordinates: Iter 0: RMS(Cart)= 0.0107677937 RMS(Int)= 0.0049316233 done Storing new coordinates .... done The predicted energy change is .... -0.000013082 Previously predicted energy change .... -0.000043609 Actually observed energy change .... -0.000056618 Ratio of predicted to observed change .... 1.298303510 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000566176 0.0000050000 NO RMS gradient 0.0001932823 0.0001000000 NO MAX gradient 0.0009945778 0.0003000000 NO RMS step 0.0049313745 0.0020000000 NO MAX step 0.0127253477 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0013 Max(Angles) 0.25 Max(Dihed) 0.73 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3432 -0.000555 0.0004 1.3436 2. B(C 2,C 1) 1.5091 -0.000315 0.0004 1.5095 3. B(C 3,C 2) 1.5174 -0.000432 0.0000 1.5175 4. B(C 4,C 3) 1.3483 -0.000486 0.0004 1.3486 5. B(C 5,C 4) 1.5062 -0.000264 -0.0000 1.5062 6. B(C 6,C 5) 1.5330 -0.000485 0.0011 1.5341 7. B(C 7,C 2) 1.5430 -0.000995 0.0013 1.5443 8. B(C 7,C 6) 1.5309 -0.000577 0.0011 1.5320 9. B(H 8,C 0) 1.1011 -0.000147 0.0001 1.1012 10. B(H 9,C 0) 1.1032 -0.000179 0.0002 1.1034 11. B(H 10,C 1) 1.1066 -0.000015 -0.0000 1.1066 12. B(H 11,C 2) 1.1166 0.000071 -0.0001 1.1165 13. B(H 12,C 3) 1.1034 0.000017 -0.0000 1.1033 14. B(H 13,C 4) 1.1038 -0.000017 0.0001 1.1038 15. B(H 14,C 5) 1.1162 0.000137 -0.0003 1.1159 16. B(H 15,C 5) 1.1118 -0.000073 0.0002 1.1120 17. B(H 16,C 6) 1.1099 0.000072 -0.0002 1.1097 18. B(H 17,C 6) 1.1127 0.000095 -0.0003 1.1124 19. B(H 18,C 7) 1.1093 -0.000021 -0.0001 1.1092 20. B(H 19,C 7) 1.1136 0.000075 -0.0002 1.1135 21. A(C 1,C 0,H 8) 121.80 0.000153 -0.05 121.75 22. A(H 8,C 0,H 9) 116.77 -0.000428 0.12 116.90 23. A(C 1,C 0,H 9) 121.43 0.000274 -0.07 121.35 24. A(C 0,C 1,H 10) 119.36 -0.000040 0.01 119.37 25. A(C 0,C 1,C 2) 125.45 -0.000132 0.01 125.45 26. A(C 2,C 1,H 10) 115.20 0.000172 -0.02 115.18 27. A(C 3,C 2,C 7) 111.08 0.000169 -0.12 110.96 28. A(C 1,C 2,C 3) 110.58 -0.000057 0.03 110.61 29. A(C 7,C 2,H 11) 108.76 0.000099 -0.09 108.67 30. A(C 1,C 2,C 7) 111.19 -0.000084 -0.07 111.13 31. A(C 1,C 2,H 11) 107.39 0.000140 0.00 107.39 32. A(C 3,C 2,H 11) 107.68 -0.000272 0.25 107.93 33. A(C 2,C 3,C 4) 124.03 -0.000017 -0.02 124.01 34. A(C 4,C 3,H 12) 119.75 0.000103 0.00 119.75 35. A(C 2,C 3,H 12) 116.22 -0.000086 0.01 116.23 36. A(C 5,C 4,H 13) 117.45 -0.000120 -0.02 117.43 37. A(C 3,C 4,H 13) 119.21 0.000283 -0.07 119.14 38. A(C 3,C 4,C 5) 123.33 -0.000163 0.09 123.42 39. A(H 14,C 5,H 15) 104.78 -0.000079 0.06 104.85 40. A(C 6,C 5,H 15) 110.65 0.000001 -0.10 110.55 41. A(C 4,C 5,H 15) 109.73 -0.000027 -0.06 109.68 42. A(C 6,C 5,H 14) 110.29 0.000081 -0.02 110.27 43. A(C 4,C 5,H 14) 109.36 0.000014 0.03 109.39 44. A(C 4,C 5,C 6) 111.79 0.000005 0.09 111.88 45. A(C 7,C 6,H 17) 109.20 0.000220 -0.09 109.11 46. A(C 5,C 6,H 17) 109.22 -0.000015 0.01 109.23 47. A(C 7,C 6,H 16) 110.52 -0.000055 -0.06 110.46 48. A(C 5,C 6,H 16) 110.55 0.000113 -0.09 110.47 49. A(C 5,C 6,C 7) 111.01 0.000006 -0.01 111.00 50. A(H 16,C 6,H 17) 106.22 -0.000277 0.24 106.46 51. A(H 18,C 7,H 19) 106.35 0.000017 0.13 106.48 52. A(C 2,C 7,C 6) 111.81 0.000010 -0.07 111.75 53. A(C 6,C 7,H 19) 109.12 0.000008 0.01 109.13 54. A(C 2,C 7,H 19) 108.74 0.000015 -0.08 108.66 55. A(C 6,C 7,H 18) 111.33 0.000036 -0.07 111.26 56. A(C 2,C 7,H 18) 109.31 -0.000085 0.08 109.39 57. D(C 2,C 1,C 0,H 8) -179.84 -0.000052 0.07 -179.77 58. D(C 2,C 1,C 0,H 9) 0.12 -0.000036 0.05 0.17 59. D(H 10,C 1,C 0,H 9) -179.91 -0.000007 0.04 -179.87 60. D(H 10,C 1,C 0,H 8) 0.12 -0.000023 0.06 0.18 61. D(C 3,C 2,C 1,H 10) 61.07 0.000108 -0.33 60.74 62. D(C 7,C 2,C 1,C 0) 117.14 0.000018 -0.15 116.98 63. D(H 11,C 2,C 1,C 0) -1.74 -0.000140 -0.01 -1.75 64. D(C 3,C 2,C 1,C 0) -118.96 0.000135 -0.34 -119.30 65. D(C 7,C 2,C 1,H 10) -62.83 -0.000009 -0.14 -62.97 66. D(C 4,C 3,C 2,H 11) 107.37 0.000133 -0.55 106.81 67. D(H 12,C 3,C 2,C 7) 167.86 0.000056 -0.59 167.27 68. D(H 12,C 3,C 2,C 1) 43.90 0.000084 -0.44 43.46 69. D(C 4,C 3,C 2,C 7) -11.63 0.000083 -0.52 -12.15 70. D(C 4,C 3,C 2,C 1) -135.59 0.000111 -0.38 -135.96 71. D(C 5,C 4,C 3,C 2) -2.47 0.000002 -0.09 -2.56 72. D(H 13,C 4,C 3,H 12) -1.02 0.000025 -0.03 -1.06 73. D(H 13,C 4,C 3,C 2) 178.45 -0.000004 -0.10 178.35 74. D(C 5,C 4,C 3,H 12) 178.06 0.000031 -0.02 178.03 75. D(H 14,C 5,C 4,H 13) -73.17 0.000023 0.66 -72.51 76. D(H 14,C 5,C 4,C 3) 107.74 0.000014 0.65 108.39 77. D(C 6,C 5,C 4,H 13) 164.40 -0.000093 0.61 165.01 78. D(H 15,C 5,C 4,C 3) -137.84 -0.000087 0.70 -137.14 79. D(C 6,C 5,C 4,C 3) -14.69 -0.000102 0.60 -14.10 80. D(H 16,C 6,C 5,H 15) -69.03 0.000066 -0.73 -69.75 81. D(H 16,C 6,C 5,H 14) 46.45 0.000017 -0.73 45.72 82. D(H 16,C 6,C 5,C 4) 168.35 0.000096 -0.65 167.70 83. D(C 7,C 6,C 5,H 15) 167.95 0.000053 -0.59 167.37 84. D(C 7,C 6,C 5,H 14) -76.57 0.000004 -0.58 -77.16 85. D(C 7,C 6,C 5,C 4) 45.33 0.000083 -0.51 44.82 86. D(C 6,C 7,C 2,C 3) 42.55 -0.000076 0.59 43.14 87. D(C 6,C 7,C 2,C 1) 166.16 -0.000087 0.50 166.66 88. D(H 18,C 7,C 6,H 17) -63.11 0.000219 -0.13 -63.24 89. D(H 18,C 7,C 6,H 16) 53.38 -0.000018 0.07 53.45 90. D(C 2,C 7,C 6,H 17) 59.48 0.000142 -0.13 59.35 91. D(C 2,C 7,C 6,H 16) 175.97 -0.000095 0.07 176.04 92. D(C 2,C 7,C 6,C 5) -60.98 0.000014 -0.09 -61.08 93. D(H 18,C 7,C 2,H 11) 47.94 0.000087 0.33 48.27 94. D(H 18,C 7,C 6,C 5) 176.42 0.000091 -0.09 176.33 95. D(H 18,C 7,C 2,C 3) 166.28 -0.000084 0.51 166.79 96. D(H 18,C 7,C 2,C 1) -70.11 -0.000096 0.42 -69.69 97. D(C 6,C 7,C 2,H 11) -75.79 0.000096 0.41 -75.38 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.727 %) Internal coordinates : 0.000 s ( 1.001 %) B/P matrices and projection : 0.001 s (18.075 %) Hessian update/contruction : 0.000 s ( 3.150 %) Making the step : 0.001 s ( 8.335 %) Converting the step to Cartesian: 0.000 s ( 0.791 %) Storing new data : 0.000 s ( 0.275 %) Checking convergence : 0.000 s ( 0.323 %) Final printing : 0.004 s (67.307 %) Total time : 0.006 s Time for energy+gradient : 4.229 s Time for complete geometry iter : 4.860 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.194865 -0.356146 0.273465 C 1.956874 0.022445 0.632920 C 0.721328 -0.094851 -0.226254 C 0.115190 1.272985 -0.479936 C -1.204952 1.538512 -0.405940 C -2.246783 0.490425 -0.115095 C -1.684448 -0.929573 -0.259088 C -0.312685 -1.047455 0.412822 H 4.054733 -0.245650 0.952543 H 3.395765 -0.794234 -0.719065 H 1.792922 0.460160 1.635963 H 1.037644 -0.518390 -1.209630 H 0.823288 2.081650 -0.729008 H -1.556241 2.570434 -0.579595 H -2.649742 0.644134 0.914084 H -3.120626 0.634331 -0.787613 H -2.390481 -1.671703 0.167801 H -1.583296 -1.175885 -1.339156 H 0.068677 -2.088074 0.368499 H -0.412034 -0.793114 1.492282 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 6.037421 -0.673019 0.516773 1 C 6.0000 0 12.011 3.697956 0.042415 1.196045 2 C 6.0000 0 12.011 1.363113 -0.179243 -0.427557 3 C 6.0000 0 12.011 0.217678 2.405594 -0.906947 4 C 6.0000 0 12.011 -2.277029 2.907366 -0.767115 5 C 6.0000 0 12.011 -4.245805 0.926770 -0.217497 6 C 6.0000 0 12.011 -3.183146 -1.756638 -0.489605 7 C 6.0000 0 12.011 -0.590890 -1.979402 0.780121 8 H 1.0000 0 1.008 7.662335 -0.464212 1.800046 9 H 1.0000 0 1.008 6.417067 -1.500885 -1.358837 10 H 1.0000 0 1.008 3.388132 0.869577 3.091522 11 H 1.0000 0 1.008 1.960862 -0.979616 -2.285870 12 H 1.0000 0 1.008 1.555788 3.933749 -1.377626 13 H 1.0000 0 1.008 -2.940870 4.857417 -1.095276 14 H 1.0000 0 1.008 -5.007287 1.217237 1.727368 15 H 1.0000 0 1.008 -5.897129 1.198712 -1.488373 16 H 1.0000 0 1.008 -4.517354 -3.159060 0.317098 17 H 1.0000 0 1.008 -2.991996 -2.222101 -2.530638 18 H 1.0000 0 1.008 0.129781 -3.945888 0.696362 19 H 1.0000 0 1.008 -0.778631 -1.498768 2.820005 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343563308911 0.00000000 0.00000000 C 2 1 0 1.509473211895 125.45301670 0.00000000 C 3 2 1 1.517476346325 110.61339226 240.70090041 C 4 3 2 1.348612444255 124.00784878 224.03391472 C 5 4 3 1.506149900058 123.41517167 357.44020491 C 6 5 4 1.534062920509 111.86643197 345.90649945 C 7 6 5 1.532022413669 110.99448370 44.82264363 H 1 2 3 1.101239833001 121.74998800 180.23029105 H 1 2 3 1.103357603703 121.35372516 0.17446731 H 2 1 3 1.106603023538 119.37182189 179.95377915 H 3 2 1 1.116454364850 107.39243502 358.25034942 H 4 3 2 1.103348623154 116.23380734 43.46121881 H 5 4 3 1.103822853312 119.14105228 178.35239805 H 6 5 4 1.115890157947 109.39220370 108.38736023 H 6 5 4 1.112021630311 109.67753728 222.86367429 H 7 6 5 1.109717241935 110.46921479 167.69909131 H 7 6 5 1.112406936969 109.23396911 284.47333027 H 8 7 6 1.109184530897 111.25501856 176.33477797 H 8 7 6 1.113460265930 109.13026626 59.13141592 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.538966697426 0.00000000 0.00000000 C 2 1 0 2.852490976973 125.45301670 0.00000000 C 3 2 1 2.867614709258 110.61339226 240.70090041 C 4 3 2 2.548508180440 124.00784878 224.03391472 C 5 4 3 2.846210827742 123.41517167 357.44020491 C 6 5 4 2.898958791965 111.86643197 345.90649945 C 7 6 5 2.895102792864 110.99448370 44.82264363 H 1 2 3 2.081041692138 121.74998800 180.23029105 H 1 2 3 2.085043698779 121.35372516 0.17446731 H 2 1 3 2.091176653456 119.37182189 179.95377915 H 3 2 1 2.109792990588 107.39243502 358.25034942 H 4 3 2 2.085026727999 116.23380734 43.46121881 H 5 4 3 2.085922893124 119.14105228 178.35239805 H 6 5 4 2.108726794058 109.39220370 108.38736023 H 6 5 4 2.101416336284 109.67753728 222.86367429 H 7 6 5 2.097061673347 110.46921479 167.69909131 H 7 6 5 2.102144460346 109.23396911 284.47333027 H 8 7 6 2.096054995377 111.25501856 176.33477797 H 8 7 6 2.104134963612 109.13026626 59.13141592 ************************************************************ * 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 ... 20 Number of basis functions ... 172 Number of shells ... 84 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 ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => 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 ... 3570 Shell pairs after pre-screening ... 3361 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8723 la=0 lb=0: 1120 shell pairs la=1 lb=0: 1257 shell pairs la=1 lb=1: 381 shell pairs la=2 lb=0: 360 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 33 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.84 MB left = 4088.16 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.687305947105 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.245e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86428 Total number of batches ... 1359 Average number of points per batch ... 63 Average number of grid points per atom ... 4321 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.5 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: 10.5 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 -311.3830876994303480 0.00e+00 1.16e-04 9.37e-04 3.80e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -311.3831114617599951 -2.38e-05 3.65e-04 2.84e-03 2.94e-03 0.1 *** Restarting incremental Fock matrix formation *** 3 -311.3831726761573009 -6.12e-05 8.87e-05 4.31e-04 1.18e-04 0.1 4 -311.3831733308246612 -6.55e-07 5.60e-05 4.26e-04 1.52e-04 0.1 5 -311.3831731286491049 2.02e-07 4.21e-05 3.03e-04 1.85e-04 0.1 6 -311.3831735876534594 -4.59e-07 2.10e-05 1.66e-04 2.46e-05 0.1 7 -311.3831735529630578 3.47e-08 1.43e-05 9.42e-05 2.97e-05 0.1 8 -311.3831736261704464 -7.32e-08 6.08e-06 5.60e-05 1.23e-05 0.1 9 -311.3831736187106571 7.46e-09 4.20e-06 3.87e-05 2.60e-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 : -311.38317362668010 Eh -8473.16692 eV Components: Nuclear Repulsion : 357.68730594710485 Eh 9733.16642 eV Electronic Energy : -669.07047957378495 Eh -18206.33334 eV One Electron Energy: -1127.26796861211596 Eh -30674.52089 eV Two Electron Energy: 458.19748903833101 Eh 12468.18755 eV Virial components: Potential Energy : -618.92602545134082 Eh -16841.83337 eV Kinetic Energy : 307.54285182466077 Eh 8368.66645 eV Virial Ratio : 2.01248711124071 DFT components: N(Alpha) : 30.000011956857 electrons N(Beta) : 30.000011956857 electrons N(Total) : 60.000023913714 electrons E(X) : -45.333328399200 Eh E(C) : -1.966625283462 Eh E(XC) : -47.299953682663 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.4598e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8722e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.1951e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9440e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.5966e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.1497e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018523433 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.401697059203 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000504427 -0.000074475 0.000037735 2 C : 0.000421112 -0.000008641 0.000157901 3 C : 0.000180030 -0.000046204 -0.000056093 4 C : 0.000036183 0.000375672 -0.000150343 5 C : -0.000248461 0.000404047 -0.000107471 6 C : -0.000412008 0.000080818 0.000002049 7 C : -0.000315111 -0.000274886 -0.000049641 8 C : -0.000091933 -0.000330407 0.000127035 9 H : 0.000078937 -0.000008075 0.000016270 10 H : 0.000115767 -0.000023436 -0.000009523 11 H : 0.000114605 0.000012271 0.000080315 12 H : 0.000076006 -0.000022249 -0.000047814 13 H : 0.000023436 0.000138948 -0.000054173 14 H : -0.000043376 0.000120601 -0.000022052 15 H : -0.000114697 0.000031680 0.000030520 16 H : -0.000107252 0.000024195 -0.000021676 17 H : -0.000084667 -0.000088190 0.000008458 18 H : -0.000082060 -0.000082286 -0.000041812 19 H : -0.000025537 -0.000145438 0.000025334 20 H : -0.000025400 -0.000083944 0.000074979 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 ... 0.0012540635 RMS gradient ... 0.0001618989 MAX gradient ... 0.0005044275 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000402355 0.000098659 0.000018921 2 C : -0.000071715 0.000041257 0.000149596 3 C : -0.000168177 0.000028140 0.000092568 4 C : -0.000103222 -0.000217547 -0.000075296 5 C : 0.000073570 -0.000023830 0.000023183 6 C : 0.000323681 0.000084893 0.000116229 7 C : -0.000032961 0.000213430 -0.000161653 8 C : 0.000202955 -0.000047510 0.000149149 9 H : 0.000066773 -0.000041138 -0.000131100 10 H : 0.000161914 0.000000501 0.000096428 11 H : 0.000056128 -0.000046284 0.000006141 12 H : -0.000038480 0.000043386 -0.000054467 13 H : 0.000108293 -0.000093184 -0.000023891 14 H : -0.000113354 -0.000040240 0.000004439 15 H : -0.000050264 -0.000029363 0.000021336 16 H : 0.000012998 -0.000046982 -0.000020722 17 H : 0.000037557 -0.000033426 0.000060162 18 H : -0.000011465 -0.000089573 0.000009183 19 H : -0.000038338 0.000029002 -0.000246098 20 H : -0.000013536 0.000169810 -0.000034105 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000586321 0.0000798165 0.0001456843 Norm of the Cartesian gradient ... 0.0008905293 RMS gradient ... 0.0001149668 MAX gradient ... 0.0004023555 ------- TIMINGS ------- Total SCF gradient time .... 0.504 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.020 sec ( 3.9%) RI-J Coulomb gradient .... 0.112 sec ( 22.1%) XC gradient .... 0.341 sec ( 67.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 Number of internal coordinates .... 97 Current Energy .... -311.401697059 Eh Current gradient norm .... 0.000890529 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 .... 0.999806260 Lowest eigenvalues of augmented Hessian: -0.000005600 0.004600990 0.014114892 0.015055991 0.024819565 Length of the computed step .... 0.019687356 The final length of the internal step .... 0.019687356 Converting the step to Cartesian space: Initial RMS(Int)= 0.0019989482 Transforming coordinates: Iter 0: RMS(Cart)= 0.0048578649 RMS(Int)= 0.0019983887 done Storing new coordinates .... done The predicted energy change is .... -0.000002801 Previously predicted energy change .... -0.000013082 Actually observed energy change .... -0.000016406 Ratio of predicted to observed change .... 1.254131683 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000164063 0.0000050000 NO RMS gradient 0.0000864126 0.0001000000 YES MAX gradient 0.0003454110 0.0003000000 NO RMS step 0.0019989482 0.0020000000 YES MAX step 0.0051516556 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.09 Max(Dihed) 0.30 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) 1.3436 -0.000172 0.0002 1.3438 2. B(C 2,C 1) 1.5095 -0.000070 0.0001 1.5096 3. B(C 3,C 2) 1.5175 -0.000280 0.0003 1.5178 4. B(C 4,C 3) 1.3486 -0.000092 0.0002 1.3488 5. B(C 5,C 4) 1.5061 -0.000165 0.0002 1.5064 6. B(C 6,C 5) 1.5341 -0.000128 0.0004 1.5345 7. B(C 7,C 2) 1.5444 -0.000345 0.0007 1.5450 8. B(C 7,C 6) 1.5320 -0.000119 0.0004 1.5324 9. B(H 8,C 0) 1.1012 -0.000033 0.0000 1.1013 10. B(H 9,C 0) 1.1034 -0.000058 0.0001 1.1034 11. B(H 10,C 1) 1.1066 -0.000021 0.0000 1.1066 12. B(H 11,C 2) 1.1165 0.000021 -0.0001 1.1164 13. B(H 12,C 3) 1.1033 0.000007 -0.0000 1.1033 14. B(H 13,C 4) 1.1038 -0.000002 0.0000 1.1038 15. B(H 14,C 5) 1.1159 0.000033 -0.0001 1.1158 16. B(H 15,C 5) 1.1120 -0.000003 0.0000 1.1120 17. B(H 16,C 6) 1.1097 0.000021 -0.0001 1.1096 18. B(H 17,C 6) 1.1124 0.000011 -0.0001 1.1123 19. B(H 18,C 7) 1.1092 -0.000031 0.0000 1.1092 20. B(H 19,C 7) 1.1135 0.000006 -0.0000 1.1134 21. A(C 1,C 0,H 8) 121.75 0.000080 -0.03 121.72 22. A(H 8,C 0,H 9) 116.90 -0.000227 0.08 116.98 23. A(C 1,C 0,H 9) 121.35 0.000147 -0.05 121.30 24. A(C 0,C 1,H 10) 119.37 -0.000017 0.01 119.38 25. A(C 0,C 1,C 2) 125.45 -0.000093 0.01 125.47 26. A(C 2,C 1,H 10) 115.18 0.000110 -0.02 115.15 27. A(C 3,C 2,C 7) 110.96 0.000109 -0.07 110.89 28. A(C 1,C 2,C 3) 110.61 -0.000033 0.03 110.64 29. A(C 7,C 2,H 11) 108.67 0.000007 -0.03 108.64 30. A(C 1,C 2,C 7) 111.13 -0.000111 0.02 111.14 31. A(C 1,C 2,H 11) 107.39 0.000108 -0.03 107.37 32. A(C 3,C 2,H 11) 107.93 -0.000079 0.09 108.02 33. A(C 2,C 3,C 4) 124.01 -0.000004 -0.01 124.00 34. A(C 4,C 3,H 12) 119.76 0.000150 -0.03 119.73 35. A(C 2,C 3,H 12) 116.23 -0.000146 0.03 116.27 36. A(C 5,C 4,H 13) 117.44 -0.000075 0.02 117.45 37. A(C 3,C 4,H 13) 119.14 0.000171 -0.06 119.09 38. A(C 3,C 4,C 5) 123.42 -0.000096 0.04 123.46 39. A(H 14,C 5,H 15) 104.84 0.000011 0.02 104.87 40. A(C 6,C 5,H 15) 110.55 -0.000087 0.01 110.56 41. A(C 4,C 5,H 15) 109.68 -0.000007 -0.00 109.68 42. A(C 6,C 5,H 14) 110.27 -0.000008 -0.02 110.25 43. A(C 4,C 5,H 14) 109.39 0.000035 -0.02 109.37 44. A(C 4,C 5,C 6) 111.87 0.000053 0.01 111.88 45. A(C 7,C 6,H 17) 109.11 0.000014 -0.03 109.08 46. A(C 5,C 6,H 17) 109.23 0.000060 -0.03 109.21 47. A(C 7,C 6,H 16) 110.46 -0.000045 0.02 110.48 48. A(C 5,C 6,H 16) 110.47 0.000057 -0.02 110.45 49. A(C 5,C 6,C 7) 110.99 -0.000063 -0.00 110.99 50. A(H 16,C 6,H 17) 106.46 -0.000020 0.07 106.52 51. A(H 18,C 7,H 19) 106.48 0.000259 -0.03 106.45 52. A(C 2,C 7,C 6) 111.75 -0.000039 -0.04 111.71 53. A(C 6,C 7,H 19) 109.13 -0.000046 0.01 109.14 54. A(C 2,C 7,H 19) 108.66 -0.000150 0.01 108.67 55. A(C 6,C 7,H 18) 111.26 -0.000033 0.01 111.27 56. A(C 2,C 7,H 18) 109.39 0.000020 0.04 109.43 57. D(C 2,C 1,C 0,H 8) -179.77 -0.000018 0.03 -179.74 58. D(C 2,C 1,C 0,H 9) 0.17 -0.000009 0.02 0.19 59. D(H 10,C 1,C 0,H 9) -179.87 -0.000007 0.02 -179.85 60. D(H 10,C 1,C 0,H 8) 0.18 -0.000015 0.04 0.22 61. D(C 3,C 2,C 1,H 10) 60.75 0.000043 -0.18 60.57 62. D(C 7,C 2,C 1,C 0) 116.98 0.000007 -0.11 116.87 63. D(H 11,C 2,C 1,C 0) -1.75 -0.000005 -0.07 -1.82 64. D(C 3,C 2,C 1,C 0) -119.30 0.000045 -0.18 -119.48 65. D(C 7,C 2,C 1,H 10) -62.97 0.000005 -0.12 -63.09 66. D(C 4,C 3,C 2,H 11) 106.82 0.000046 -0.30 106.52 67. D(H 12,C 3,C 2,C 7) 167.27 -0.000005 -0.24 167.03 68. D(H 12,C 3,C 2,C 1) 43.46 0.000084 -0.23 43.23 69. D(C 4,C 3,C 2,C 7) -12.15 0.000022 -0.26 -12.42 70. D(C 4,C 3,C 2,C 1) -135.97 0.000111 -0.26 -136.22 71. D(C 5,C 4,C 3,C 2) -2.56 -0.000013 0.04 -2.52 72. D(H 13,C 4,C 3,H 12) -1.06 0.000004 -0.02 -1.07 73. D(H 13,C 4,C 3,C 2) 178.35 -0.000025 0.01 178.36 74. D(C 5,C 4,C 3,H 12) 178.03 0.000016 0.02 178.05 75. D(H 14,C 5,C 4,H 13) -72.51 0.000003 0.18 -72.33 76. D(H 14,C 5,C 4,C 3) 108.39 -0.000010 0.14 108.53 77. D(C 6,C 5,C 4,H 13) 165.01 -0.000047 0.21 165.22 78. D(H 15,C 5,C 4,C 3) -137.14 0.000019 0.15 -136.98 79. D(C 6,C 5,C 4,C 3) -14.09 -0.000060 0.17 -13.92 80. D(H 16,C 6,C 5,H 15) -69.76 -0.000028 -0.13 -69.88 81. D(H 16,C 6,C 5,H 14) 45.72 -0.000071 -0.11 45.61 82. D(H 16,C 6,C 5,C 4) 167.70 0.000005 -0.14 167.56 83. D(C 7,C 6,C 5,H 15) 167.37 0.000033 -0.13 167.24 84. D(C 7,C 6,C 5,H 14) -77.16 -0.000009 -0.11 -77.27 85. D(C 7,C 6,C 5,C 4) 44.82 0.000067 -0.14 44.68 86. D(C 6,C 7,C 2,C 3) 43.14 0.000009 0.27 43.41 87. D(C 6,C 7,C 2,C 1) 166.66 -0.000035 0.27 166.93 88. D(H 18,C 7,C 6,H 17) -63.24 0.000068 -0.18 -63.42 89. D(H 18,C 7,C 6,H 16) 53.45 0.000026 -0.11 53.34 90. D(C 2,C 7,C 6,H 17) 59.35 0.000042 -0.15 59.20 91. D(C 2,C 7,C 6,H 16) 176.04 0.000000 -0.07 175.97 92. D(C 2,C 7,C 6,C 5) -61.07 -0.000003 -0.10 -61.17 93. D(H 18,C 7,C 2,H 11) 48.27 -0.000019 0.25 48.52 94. D(H 18,C 7,C 6,C 5) 176.33 0.000024 -0.13 176.21 95. D(H 18,C 7,C 2,C 3) 166.79 -0.000046 0.29 167.09 96. D(H 18,C 7,C 2,C 1) -69.69 -0.000090 0.29 -69.40 97. D(C 6,C 7,C 2,H 11) -75.38 0.000036 0.23 -75.15 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.039 %) Internal coordinates : 0.000 s ( 1.378 %) B/P matrices and projection : 0.002 s (36.323 %) Hessian update/contruction : 0.000 s ( 8.516 %) Making the step : 0.001 s (29.862 %) Converting the step to Cartesian: 0.000 s ( 2.281 %) Storing new data : 0.000 s ( 0.745 %) Checking convergence : 0.000 s ( 1.084 %) Final printing : 0.001 s (18.726 %) Total time : 0.004 s Time for energy+gradient : 4.514 s Time for complete geometry iter : 5.137 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.195902 -0.358839 0.270822 C 1.958973 0.022575 0.631648 C 0.721614 -0.093474 -0.225322 C 0.114569 1.274763 -0.476643 C -1.206162 1.538675 -0.404670 C -2.248199 0.489348 -0.117945 C -1.683683 -0.930483 -0.259442 C -0.312692 -1.045815 0.415301 H 4.056543 -0.249256 0.949139 H 3.393622 -0.798314 -0.721831 H 1.797139 0.462048 1.634305 H 1.036055 -0.517726 -1.208919 H 0.821858 2.085119 -0.722440 H -1.557255 2.570985 -0.576485 H -2.654906 0.642668 0.909709 H -3.119557 0.632404 -0.793894 H -2.389825 -1.672682 0.166938 H -1.579463 -1.176924 -1.339117 H 0.069335 -2.086381 0.374948 H -0.413872 -0.788687 1.493896 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 6.039380 -0.678108 0.511780 1 C 6.0000 0 12.011 3.701922 0.042660 1.193642 2 C 6.0000 0 12.011 1.363652 -0.176641 -0.425797 3 C 6.0000 0 12.011 0.216504 2.408953 -0.900725 4 C 6.0000 0 12.011 -2.279315 2.907675 -0.764715 5 C 6.0000 0 12.011 -4.248480 0.924734 -0.222884 6 C 6.0000 0 12.011 -3.181700 -1.758358 -0.490274 7 C 6.0000 0 12.011 -0.590902 -1.976304 0.784804 8 H 1.0000 0 1.008 7.665756 -0.471026 1.793613 9 H 1.0000 0 1.008 6.413016 -1.508595 -1.364062 10 H 1.0000 0 1.008 3.396101 0.873144 3.088390 11 H 1.0000 0 1.008 1.957860 -0.978360 -2.284527 12 H 1.0000 0 1.008 1.553086 3.940303 -1.365213 13 H 1.0000 0 1.008 -2.942785 4.858457 -1.089399 14 H 1.0000 0 1.008 -5.017045 1.214466 1.719101 15 H 1.0000 0 1.008 -5.895108 1.195069 -1.500241 16 H 1.0000 0 1.008 -4.516116 -3.160912 0.315467 17 H 1.0000 0 1.008 -2.984752 -2.224065 -2.530565 18 H 1.0000 0 1.008 0.131025 -3.942689 0.708549 19 H 1.0000 0 1.008 -0.782104 -1.490402 2.823055 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343750626185 0.00000000 0.00000000 C 2 1 0 1.509610046979 125.46764135 0.00000000 C 3 2 1 1.517807415104 110.64143601 240.52483592 C 4 3 2 1.348761866621 123.99969966 223.77813071 C 5 4 3 1.506366733326 123.45164750 357.48285004 C 6 5 4 1.534476661889 111.87047555 346.07720530 C 7 6 5 1.532382828920 110.98842272 44.68040239 H 1 2 3 1.101283557684 121.71735980 180.26435872 H 1 2 3 1.103444973035 121.30193879 0.19327963 H 2 1 3 1.106638627123 119.38169610 179.95728900 H 3 2 1 1.116390059507 107.36769244 358.18091629 H 4 3 2 1.103335774136 116.26898121 43.22691712 H 5 4 3 1.103834340052 119.08731759 178.35710625 H 6 5 4 1.115791432657 109.37402312 108.52647666 H 6 5 4 1.112041150195 109.67756342 223.01813430 H 7 6 5 1.109638105326 110.44739939 167.56158117 H 7 6 5 1.112337334642 109.20646230 284.38884171 H 8 7 6 1.109211623427 111.26771481 176.20831233 H 8 7 6 1.113427427086 109.13923084 59.03140119 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539320675775 0.00000000 0.00000000 C 2 1 0 2.852749557805 125.46764135 0.00000000 C 3 2 1 2.868240338581 110.64143601 240.52483592 C 4 3 2 2.548790547790 123.99969966 223.77813071 C 5 4 3 2.846620583235 123.45164750 357.48285004 C 6 5 4 2.899740649865 111.87047555 346.07720530 C 7 6 5 2.895783878982 110.98842272 44.68040239 H 1 2 3 2.081124319812 121.71735980 180.26435872 H 1 2 3 2.085208802889 121.30193879 0.19327963 H 2 1 3 2.091243934480 119.38169610 179.95728900 H 3 2 1 2.109671471100 107.36769244 358.18091629 H 4 3 2 2.085002446875 116.26898121 43.22691712 H 5 4 3 2.085944599916 119.08731759 178.35710625 H 6 5 4 2.108540230298 109.37402312 108.52647666 H 6 5 4 2.101453223520 109.67756342 223.01813430 H 7 6 5 2.096912126830 110.44739939 167.56158117 H 7 6 5 2.102012931009 109.20646230 284.38884171 H 8 7 6 2.096106192840 111.26771481 176.20831233 H 8 7 6 2.104072907190 109.13923084 59.03140119 ************************************************************ * 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 ... 20 Number of basis functions ... 172 Number of shells ... 84 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 ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => 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 ... 3570 Shell pairs after pre-screening ... 3361 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8723 la=0 lb=0: 1120 shell pairs la=1 lb=0: 1257 shell pairs la=1 lb=1: 381 shell pairs la=2 lb=0: 360 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 33 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.84 MB left = 4088.16 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.623957566486 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.259e-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 ... 86436 Total number of batches ... 1359 Average number of points per batch ... 63 Average number of grid points per atom ... 4322 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: 22.5 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: 10.5 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 -311.3831637302398008 0.00e+00 1.71e-04 9.80e-04 9.57e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -311.3831799004117897 -1.62e-05 8.63e-05 4.01e-04 1.01e-04 0.1 3 -311.3831812285305318 -1.33e-06 4.02e-05 3.61e-04 8.28e-05 0.1 4 -311.3831808896648567 3.39e-07 2.85e-05 2.79e-04 2.01e-04 0.1 5 -311.3831813086066518 -4.19e-07 1.01e-05 7.31e-05 1.19e-05 0.1 6 -311.3831812958382557 1.28e-08 6.52e-06 5.75e-05 2.00e-05 0.1 7 -311.3831813176529408 -2.18e-08 3.11e-06 2.71e-05 5.88e-06 0.1 8 -311.3831813158844284 1.77e-09 2.07e-06 1.86e-05 1.19e-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 : -311.38318131640307 Eh -8473.16713 eV Components: Nuclear Repulsion : 357.62395756648556 Eh 9731.44262 eV Electronic Energy : -669.00713888288863 Eh -18204.60975 eV One Electron Energy: -1127.14238464489472 Eh -30671.10357 eV Two Electron Energy: 458.13524576200609 Eh 12466.49382 eV Virial components: Potential Energy : -618.92206241050417 Eh -16841.72553 eV Kinetic Energy : 307.53888109410116 Eh 8368.55840 eV Virial Ratio : 2.01250020878214 DFT components: N(Alpha) : 30.000010458112 electrons N(Beta) : 30.000010458112 electrons N(Total) : 60.000020916224 electrons E(X) : -45.332387413932 Eh E(C) : -1.966538575212 Eh E(XC) : -47.298925989144 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.7685e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8649e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0673e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2699e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1899e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8516e-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: 11.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018519403 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.401700719152 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000504155 -0.000074975 0.000036901 2 C : 0.000421080 -0.000008501 0.000157340 3 C : 0.000179997 -0.000045858 -0.000055766 4 C : 0.000036155 0.000376125 -0.000149242 5 C : -0.000248433 0.000403843 -0.000107093 6 C : -0.000411925 0.000080368 0.000001289 7 C : -0.000314699 -0.000275113 -0.000049804 8 C : -0.000092005 -0.000329893 0.000127710 9 H : 0.000078878 -0.000008173 0.000016132 10 H : 0.000115689 -0.000023532 -0.000009698 11 H : 0.000114563 0.000012295 0.000080021 12 H : 0.000076009 -0.000022195 -0.000047748 13 H : 0.000023405 0.000139076 -0.000053749 14 H : -0.000043388 0.000120577 -0.000021939 15 H : -0.000114683 0.000031521 0.000030240 16 H : -0.000107234 0.000024070 -0.000021970 17 H : -0.000084575 -0.000088240 0.000008384 18 H : -0.000081967 -0.000082386 -0.000041867 19 H : -0.000025570 -0.000145307 0.000025762 20 H : -0.000025451 -0.000083702 0.000075098 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 ... 0.0012535099 RMS gradient ... 0.0001618274 MAX gradient ... 0.0005041550 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000095583 0.000043557 -0.000011456 2 C : -0.000053462 0.000025170 0.000142279 3 C : 0.000000775 0.000132670 -0.000167097 4 C : -0.000032434 -0.000028297 -0.000010629 5 C : -0.000029453 0.000033500 0.000014219 6 C : 0.000066721 0.000147756 0.000136216 7 C : -0.000186613 -0.000084057 -0.000231881 8 C : 0.000153563 -0.000178731 0.000274996 9 H : 0.000048454 -0.000015692 -0.000032872 10 H : 0.000070444 -0.000010490 0.000009528 11 H : 0.000014149 -0.000014281 -0.000000589 12 H : 0.000010163 -0.000018611 0.000020118 13 H : 0.000078390 -0.000072545 -0.000017851 14 H : -0.000043863 -0.000016797 -0.000000897 15 H : -0.000009122 -0.000059485 -0.000010126 16 H : 0.000008953 -0.000035748 -0.000038417 17 H : 0.000037534 0.000025711 0.000097977 18 H : 0.000041098 0.000003787 0.000021517 19 H : -0.000054816 0.000002052 -0.000146511 20 H : -0.000024898 0.000120530 -0.000048524 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000675158 0.0000552036 0.0001551412 Norm of the Cartesian gradient ... 0.0006653021 RMS gradient ... 0.0000858901 MAX gradient ... 0.0002749955 ------- TIMINGS ------- Total SCF gradient time .... 0.550 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.030 sec ( 5.5%) RI-J Coulomb gradient .... 0.150 sec ( 27.2%) XC gradient .... 0.338 sec ( 61.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 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 .... 20 Number of internal coordinates .... 97 Current Energy .... -311.401700719 Eh Current gradient norm .... 0.000665302 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 .... 0.999928734 Lowest eigenvalues of augmented Hessian: -0.000001863 0.004351894 0.010973621 0.014642169 0.024928436 Length of the computed step .... 0.011939323 The final length of the internal step .... 0.011939323 Converting the step to Cartesian space: Initial RMS(Int)= 0.0012122546 Transforming coordinates: Iter 0: RMS(Cart)= 0.0029362554 RMS(Int)= 0.0012120613 done Storing new coordinates .... done The predicted energy change is .... -0.000000932 Previously predicted energy change .... -0.000002801 Actually observed energy change .... -0.000003660 Ratio of predicted to observed change .... 1.306711682 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000036599 0.0000050000 YES RMS gradient 0.0000420017 0.0001000000 YES MAX gradient 0.0001965967 0.0003000000 YES RMS step 0.0012122546 0.0020000000 YES MAX step 0.0034437450 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.06 Max(Dihed) 0.20 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) 1.3438 0.000026 0.0000 1.3438 2. B(C 2,C 1) 1.5096 0.000050 -0.0000 1.5096 3. B(C 3,C 2) 1.5178 -0.000070 0.0002 1.5180 4. B(C 4,C 3) 1.3488 0.000055 0.0000 1.3488 5. B(C 5,C 4) 1.5064 -0.000013 0.0001 1.5065 6. B(C 6,C 5) 1.5345 0.000039 0.0001 1.5345 7. B(C 7,C 2) 1.5450 0.000040 0.0001 1.5451 8. B(C 7,C 6) 1.5324 0.000077 -0.0000 1.5323 9. B(H 8,C 0) 1.1013 0.000016 -0.0000 1.1013 10. B(H 9,C 0) 1.1034 0.000008 0.0000 1.1035 11. B(H 10,C 1) 1.1066 -0.000008 0.0000 1.1067 12. B(H 11,C 2) 1.1164 -0.000008 -0.0000 1.1164 13. B(H 12,C 3) 1.1033 0.000002 -0.0000 1.1033 14. B(H 13,C 4) 1.1038 -0.000001 0.0000 1.1038 15. B(H 14,C 5) 1.1158 -0.000014 -0.0000 1.1158 16. B(H 15,C 5) 1.1120 0.000012 -0.0000 1.1120 17. B(H 16,C 6) 1.1096 -0.000004 -0.0000 1.1096 18. B(H 17,C 6) 1.1123 -0.000017 0.0000 1.1124 19. B(H 18,C 7) 1.1092 -0.000016 0.0000 1.1093 20. B(H 19,C 7) 1.1134 -0.000018 0.0000 1.1135 21. A(C 1,C 0,H 8) 121.72 0.000031 -0.02 121.70 22. A(H 8,C 0,H 9) 116.98 -0.000090 0.05 117.03 23. A(C 1,C 0,H 9) 121.30 0.000059 -0.03 121.27 24. A(C 0,C 1,H 10) 119.38 -0.000004 0.00 119.39 25. A(C 0,C 1,C 2) 125.47 -0.000023 0.01 125.48 26. A(C 2,C 1,H 10) 115.15 0.000028 -0.01 115.14 27. A(C 3,C 2,C 7) 110.89 0.000033 -0.04 110.85 28. A(C 1,C 2,C 3) 110.64 -0.000018 0.02 110.66 29. A(C 7,C 2,H 11) 108.64 -0.000001 -0.02 108.62 30. A(C 1,C 2,C 7) 111.14 -0.000051 0.03 111.18 31. A(C 1,C 2,H 11) 107.37 0.000032 -0.02 107.35 32. A(C 3,C 2,H 11) 108.02 0.000006 0.01 108.03 33. A(C 2,C 3,C 4) 124.00 0.000012 -0.01 123.99 34. A(C 4,C 3,H 12) 119.73 0.000105 -0.03 119.70 35. A(C 2,C 3,H 12) 116.27 -0.000117 0.04 116.31 36. A(C 5,C 4,H 13) 117.46 -0.000026 0.01 117.47 37. A(C 3,C 4,H 13) 119.09 0.000066 -0.03 119.06 38. A(C 3,C 4,C 5) 123.45 -0.000040 0.02 123.47 39. A(H 14,C 5,H 15) 104.87 0.000024 -0.00 104.86 40. A(C 6,C 5,H 15) 110.56 -0.000061 0.03 110.59 41. A(C 4,C 5,H 15) 109.68 -0.000002 0.01 109.68 42. A(C 6,C 5,H 14) 110.25 -0.000040 0.00 110.26 43. A(C 4,C 5,H 14) 109.37 0.000036 -0.03 109.34 44. A(C 4,C 5,C 6) 111.87 0.000042 -0.00 111.87 45. A(C 7,C 6,H 17) 109.08 -0.000037 -0.01 109.07 46. A(C 5,C 6,H 17) 109.21 0.000046 -0.03 109.18 47. A(C 7,C 6,H 16) 110.48 -0.000025 0.03 110.51 48. A(C 5,C 6,H 16) 110.45 0.000014 0.00 110.45 49. A(C 5,C 6,C 7) 110.99 -0.000048 0.01 111.00 50. A(H 16,C 6,H 17) 106.52 0.000054 -0.01 106.52 51. A(H 18,C 7,H 19) 106.45 0.000197 -0.06 106.39 52. A(C 2,C 7,C 6) 111.71 -0.000035 -0.02 111.70 53. A(C 6,C 7,H 19) 109.14 -0.000060 0.02 109.16 54. A(C 2,C 7,H 19) 108.67 -0.000099 0.02 108.70 55. A(C 6,C 7,H 18) 111.27 -0.000032 0.03 111.30 56. A(C 2,C 7,H 18) 109.43 0.000038 0.01 109.44 57. D(C 2,C 1,C 0,H 8) -179.74 -0.000003 0.02 -179.72 58. D(C 2,C 1,C 0,H 9) 0.19 -0.000003 0.01 0.21 59. D(H 10,C 1,C 0,H 9) -179.85 -0.000002 0.01 -179.84 60. D(H 10,C 1,C 0,H 8) 0.22 -0.000002 0.01 0.23 61. D(C 3,C 2,C 1,H 10) 60.57 0.000008 -0.11 60.45 62. D(C 7,C 2,C 1,C 0) 116.87 0.000015 -0.11 116.75 63. D(H 11,C 2,C 1,C 0) -1.82 0.000025 -0.10 -1.92 64. D(C 3,C 2,C 1,C 0) -119.48 0.000009 -0.12 -119.60 65. D(C 7,C 2,C 1,H 10) -63.09 0.000014 -0.11 -63.20 66. D(C 4,C 3,C 2,H 11) 106.52 0.000022 -0.19 106.34 67. D(H 12,C 3,C 2,C 7) 167.03 -0.000008 -0.13 166.90 68. D(H 12,C 3,C 2,C 1) 43.23 0.000046 -0.16 43.07 69. D(C 4,C 3,C 2,C 7) -12.42 0.000000 -0.16 -12.57 70. D(C 4,C 3,C 2,C 1) -136.22 0.000055 -0.19 -136.41 71. D(C 5,C 4,C 3,C 2) -2.52 -0.000010 0.06 -2.46 72. D(H 13,C 4,C 3,H 12) -1.07 -0.000006 -0.01 -1.08 73. D(H 13,C 4,C 3,C 2) 178.36 -0.000016 0.02 178.38 74. D(C 5,C 4,C 3,H 12) 178.05 -0.000000 0.03 178.08 75. D(H 14,C 5,C 4,H 13) -72.33 -0.000015 0.09 -72.25 76. D(H 14,C 5,C 4,C 3) 108.53 -0.000022 0.04 108.57 77. D(C 6,C 5,C 4,H 13) 165.22 -0.000018 0.10 165.32 78. D(H 15,C 5,C 4,C 3) -136.98 0.000026 0.03 -136.95 79. D(C 6,C 5,C 4,C 3) -13.92 -0.000025 0.06 -13.86 80. D(H 16,C 6,C 5,H 15) -69.88 -0.000033 0.00 -69.88 81. D(H 16,C 6,C 5,H 14) 45.62 -0.000063 0.02 45.63 82. D(H 16,C 6,C 5,C 4) 167.56 -0.000016 -0.02 167.54 83. D(C 7,C 6,C 5,H 15) 167.24 0.000022 -0.04 167.20 84. D(C 7,C 6,C 5,H 14) -77.27 -0.000008 -0.03 -77.29 85. D(C 7,C 6,C 5,C 4) 44.68 0.000039 -0.06 44.62 86. D(C 6,C 7,C 2,C 3) 43.41 0.000021 0.14 43.55 87. D(C 6,C 7,C 2,C 1) 166.93 -0.000015 0.16 167.09 88. D(H 18,C 7,C 6,H 17) -63.43 -0.000005 -0.10 -63.53 89. D(H 18,C 7,C 6,H 16) 53.34 0.000024 -0.10 53.25 90. D(C 2,C 7,C 6,H 17) 59.20 -0.000005 -0.08 59.12 91. D(C 2,C 7,C 6,H 16) 175.97 0.000025 -0.07 175.90 92. D(C 2,C 7,C 6,C 5) -61.17 -0.000008 -0.05 -61.21 93. D(H 18,C 7,C 2,H 11) 48.52 -0.000044 0.18 48.70 94. D(H 18,C 7,C 6,C 5) 176.21 -0.000009 -0.07 176.14 95. D(H 18,C 7,C 2,C 3) 167.09 -0.000017 0.17 167.26 96. D(H 18,C 7,C 2,C 1) -69.40 -0.000053 0.20 -69.20 97. D(C 6,C 7,C 2,H 11) -75.15 -0.000006 0.15 -75.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.388 %) Internal coordinates : 0.000 s ( 0.388 %) B/P matrices and projection : 0.001 s (11.953 %) Hessian update/contruction : 0.000 s ( 4.332 %) Making the step : 0.001 s (10.625 %) Converting the step to Cartesian: 0.000 s ( 0.981 %) Storing new data : 0.000 s ( 0.347 %) Checking convergence : 0.000 s ( 0.409 %) Final printing : 0.003 s (70.556 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 9 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.196271 -0.360788 0.269338 C 1.960213 0.022831 0.630969 C 0.721692 -0.092523 -0.224364 C 0.114099 1.275910 -0.474580 C -1.206965 1.538702 -0.404286 C -2.248945 0.488596 -0.119608 C -1.682933 -0.930854 -0.259604 C -0.312641 -1.044724 0.416711 H 4.057513 -0.251652 0.946952 H 3.391842 -0.801580 -0.723178 H 1.799933 0.463729 1.633280 H 1.034978 -0.516744 -1.208341 H 0.820679 2.087457 -0.718444 H -1.558074 2.571128 -0.575411 H -2.657425 0.642082 0.907315 H -3.119233 0.631144 -0.797018 H -2.389250 -1.673503 0.165665 H -1.577048 -1.177244 -1.339143 H 0.070170 -2.085133 0.378695 H -0.414879 -0.786832 1.495050 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 6.040077 -0.681790 0.508974 1 C 6.0000 0 12.011 3.704266 0.043144 1.192359 2 C 6.0000 0 12.011 1.363801 -0.174844 -0.423986 3 C 6.0000 0 12.011 0.215617 2.411120 -0.896827 4 C 6.0000 0 12.011 -2.280834 2.907725 -0.763990 5 C 6.0000 0 12.011 -4.249889 0.923314 -0.226026 6 C 6.0000 0 12.011 -3.180283 -1.759060 -0.490581 7 C 6.0000 0 12.011 -0.590805 -1.974243 0.787469 8 H 1.0000 0 1.008 7.667588 -0.475554 1.789479 9 H 1.0000 0 1.008 6.409652 -1.514766 -1.366608 10 H 1.0000 0 1.008 3.401381 0.876322 3.086452 11 H 1.0000 0 1.008 1.955825 -0.976504 -2.283433 12 H 1.0000 0 1.008 1.550858 3.944723 -1.357663 13 H 1.0000 0 1.008 -2.944333 4.858728 -1.087369 14 H 1.0000 0 1.008 -5.021806 1.213359 1.714577 15 H 1.0000 0 1.008 -5.894495 1.192690 -1.506145 16 H 1.0000 0 1.008 -4.515029 -3.162463 0.313062 17 H 1.0000 0 1.008 -2.980188 -2.224668 -2.530613 18 H 1.0000 0 1.008 0.132602 -3.940331 0.715629 19 H 1.0000 0 1.008 -0.784007 -1.486897 2.825236 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343793362023 0.00000000 0.00000000 C 2 1 0 1.509580908739 125.47651548 0.00000000 C 3 2 1 1.518020518339 110.66436663 240.40201577 C 4 3 2 1.348781910006 123.99184004 223.59204140 C 5 4 3 1.506480629162 123.46908854 357.54104244 C 6 5 4 1.534538439024 111.86505104 346.13944574 C 7 6 5 1.532341369286 110.99666781 44.61583545 H 1 2 3 1.101275966194 121.69968895 180.28268928 H 1 2 3 1.103463760645 121.27287801 0.20757285 H 2 1 3 1.106665508990 119.38592899 179.94869580 H 3 2 1 1.116387545865 107.34960846 358.07842348 H 4 3 2 1.103328151705 116.30634164 43.06537502 H 5 4 3 1.103841164040 119.05796313 178.37429470 H 6 5 4 1.115788734815 109.34439261 108.56994737 H 6 5 4 1.112027610594 109.68436915 223.04646947 H 7 6 5 1.109623913618 110.44666577 167.54279153 H 7 6 5 1.112350157970 109.18026606 284.34615155 H 8 7 6 1.109252234415 111.29586001 176.13927825 H 8 7 6 1.113452861149 109.15469817 59.01393912 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539401434805 0.00000000 0.00000000 C 2 1 0 2.852694494513 125.47651548 0.00000000 C 3 2 1 2.868643045333 110.66436663 240.40201577 C 4 3 2 2.548828424299 123.99184004 223.59204140 C 5 4 3 2.846835815173 123.46908854 357.54104244 C 6 5 4 2.899857391731 111.86505104 346.13944574 C 7 6 5 2.895705531628 110.99666781 44.61583545 H 1 2 3 2.081109973975 121.69968895 180.28268928 H 1 2 3 2.085244306327 121.27287801 0.20757285 H 2 1 3 2.091294733847 119.38592899 179.94869580 H 3 2 1 2.109666721006 107.34960846 358.07842348 H 4 3 2 2.084988042567 116.30634164 43.06537502 H 5 4 3 2.085957495384 119.05796313 178.37429470 H 6 5 4 2.108535132114 109.34439261 108.56994737 H 6 5 4 2.101427637381 109.68436915 223.04646947 H 7 6 5 2.096885308389 110.44666577 167.54279153 H 7 6 5 2.102037163587 109.18026606 284.34615155 H 8 7 6 2.096182936484 111.29586001 176.13927825 H 8 7 6 2.104120970603 109.15469817 59.01393912 --------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 ************************************************************ * 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 ... 20 Number of basis functions ... 172 Number of shells ... 84 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 ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => 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 ... 3570 Shell pairs after pre-screening ... 3361 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8723 la=0 lb=0: 1120 shell pairs la=1 lb=0: 1257 shell pairs la=1 lb=1: 381 shell pairs la=2 lb=0: 360 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 33 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.84 MB left = 4088.16 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.603259109332 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.268e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86437 Total number of batches ... 1359 Average number of points per batch ... 63 Average number of grid points per atom ... 4322 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.4 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 .... 524 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 60 Basis Dimension Dim .... 172 Nuclear Repulsion ENuc .... 357.6032591093 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: 10.5 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 *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -311.3831774002686075 0.00e+00 1.05e-04 5.80e-04 6.35e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -311.3831836913350912 -6.29e-06 5.36e-05 2.39e-04 6.68e-05 0.1 3 -311.3831842410466493 -5.50e-07 1.74e-05 1.86e-04 3.54e-05 0.1 4 -311.3831841681514447 7.29e-08 1.21e-05 1.38e-04 9.58e-05 0.1 5 -311.3831842540918728 -8.59e-08 4.07e-06 3.36e-05 4.72e-06 0.1 6 -311.3831842543224298 -2.31e-10 2.37e-06 2.75e-05 1.04e-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 : -311.38318425577921 Eh -8473.16721 eV Components: Nuclear Repulsion : 357.60325910933187 Eh 9730.87939 eV Electronic Energy : -668.98644336511109 Eh -18204.04660 eV One Electron Energy: -1127.10115087334020 Eh -30669.98155 eV Two Electron Energy: 458.11470750822912 Eh 12465.93495 eV Virial components: Potential Energy : -618.92107599352664 Eh -16841.69869 eV Kinetic Energy : 307.53789173774743 Eh 8368.53148 eV Virial Ratio : 2.01250347557598 DFT components: N(Alpha) : 30.000009613438 electrons N(Beta) : 30.000009613438 electrons N(Total) : 60.000019226876 electrons E(X) : -45.332145436037 Eh E(C) : -1.966515969238 Eh E(XC) : -47.298661405275 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.3056e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7549e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3688e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 7.2506e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0381e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0120e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.905876 -269.5526 1 2.0000 -9.899445 -269.3776 2 2.0000 -9.899313 -269.3740 3 2.0000 -9.896052 -269.2853 4 2.0000 -9.895870 -269.2803 5 2.0000 -9.893858 -269.2256 6 2.0000 -9.891739 -269.1679 7 2.0000 -9.891211 -269.1535 8 2.0000 -0.756227 -20.5780 9 2.0000 -0.699429 -19.0324 10 2.0000 -0.659523 -17.9465 11 2.0000 -0.640978 -17.4419 12 2.0000 -0.553925 -15.0731 13 2.0000 -0.532601 -14.4928 14 2.0000 -0.490380 -13.3439 15 2.0000 -0.456101 -12.4111 16 2.0000 -0.438912 -11.9434 17 2.0000 -0.401094 -10.9143 18 2.0000 -0.387207 -10.5364 19 2.0000 -0.378519 -10.3000 20 2.0000 -0.364624 -9.9219 21 2.0000 -0.345215 -9.3938 22 2.0000 -0.340040 -9.2529 23 2.0000 -0.325683 -8.8623 24 2.0000 -0.308829 -8.4037 25 2.0000 -0.285130 -7.7588 26 2.0000 -0.276091 -7.5128 27 2.0000 -0.270816 -7.3693 28 2.0000 -0.227876 -6.2008 29 2.0000 -0.210332 -5.7234 30 0.0000 -0.030512 -0.8303 31 0.0000 -0.005119 -0.1393 32 0.0000 0.036442 0.9917 33 0.0000 0.052715 1.4345 34 0.0000 0.068565 1.8657 35 0.0000 0.074958 2.0397 36 0.0000 0.086518 2.3543 37 0.0000 0.088519 2.4087 38 0.0000 0.106960 2.9105 39 0.0000 0.113241 3.0815 40 0.0000 0.127033 3.4567 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.054267 1 C : -0.036678 2 C : -0.020690 3 C : -0.034377 4 C : -0.085333 5 C : 0.037867 6 C : -0.007695 7 C : 0.006884 8 H : 0.030671 9 H : 0.023508 10 H : 0.009056 11 H : 0.015413 12 H : 0.000407 13 H : 0.002939 14 H : 0.028431 15 H : 0.021882 16 H : 0.013910 17 H : 0.018865 18 H : 0.015931 19 H : 0.013276 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.128332 s : 3.128332 pz : 0.926183 p : 2.903147 px : 0.967086 py : 1.009879 dz2 : 0.004219 d : 0.022788 dxz : 0.007941 dyz : 0.001826 dx2y2 : 0.004520 dxy : 0.004282 1 C s : 3.169372 s : 3.169372 pz : 0.943430 p : 2.835070 px : 0.931495 py : 0.960145 dz2 : 0.006975 d : 0.032236 dxz : 0.009116 dyz : 0.002900 dx2y2 : 0.006141 dxy : 0.007104 2 C s : 3.038496 s : 3.038496 pz : 0.994970 p : 2.941264 px : 0.970685 py : 0.975608 dz2 : 0.007449 d : 0.040931 dxz : 0.008547 dyz : 0.007324 dx2y2 : 0.008761 dxy : 0.008849 3 C s : 3.170490 s : 3.170490 pz : 1.006077 p : 2.832981 px : 0.932415 py : 0.894489 dz2 : 0.002031 d : 0.030905 dxz : 0.006032 dyz : 0.003116 dx2y2 : 0.008168 dxy : 0.011558 4 C s : 3.170011 s : 3.170011 pz : 0.996746 p : 2.883580 px : 0.987066 py : 0.899768 dz2 : 0.002334 d : 0.031742 dxz : 0.007385 dyz : 0.001715 dx2y2 : 0.010276 dxy : 0.010033 5 C s : 2.964650 s : 2.964650 pz : 0.998516 p : 2.964460 px : 1.003901 py : 0.962043 dz2 : 0.005756 d : 0.033023 dxz : 0.007473 dyz : 0.004851 dx2y2 : 0.007345 dxy : 0.007598 6 C s : 3.018763 s : 3.018763 pz : 0.999266 p : 2.956285 px : 0.966430 py : 0.990588 dz2 : 0.008068 d : 0.032647 dxz : 0.005140 dyz : 0.004552 dx2y2 : 0.006153 dxy : 0.008734 7 C s : 3.030120 s : 3.030120 pz : 0.999825 p : 2.930734 px : 0.950499 py : 0.980410 dz2 : 0.008942 d : 0.032262 dxz : 0.005985 dyz : 0.002800 dx2y2 : 0.007421 dxy : 0.007115 8 H s : 0.946320 s : 0.946320 pz : 0.007998 p : 0.023009 px : 0.009998 py : 0.005013 9 H s : 0.953440 s : 0.953440 pz : 0.012043 p : 0.023053 px : 0.004602 py : 0.006408 10 H s : 0.968795 s : 0.968795 pz : 0.012045 p : 0.022149 px : 0.003899 py : 0.006204 11 H s : 0.963499 s : 0.963499 pz : 0.010990 p : 0.021087 px : 0.004738 py : 0.005360 12 H s : 0.977398 s : 0.977398 pz : 0.005329 p : 0.022195 px : 0.007959 py : 0.008907 13 H s : 0.974980 s : 0.974980 pz : 0.005087 p : 0.022081 px : 0.004692 py : 0.012301 14 H s : 0.949398 s : 0.949398 pz : 0.011943 p : 0.022171 px : 0.005968 py : 0.004260 15 H s : 0.956158 s : 0.956158 pz : 0.008267 p : 0.021960 px : 0.009543 py : 0.004150 16 H s : 0.964474 s : 0.964474 pz : 0.006059 p : 0.021617 px : 0.007575 py : 0.007982 17 H s : 0.959411 s : 0.959411 pz : 0.012426 p : 0.021725 px : 0.004496 py : 0.004803 18 H s : 0.962484 s : 0.962484 pz : 0.004790 p : 0.021584 px : 0.004939 py : 0.011856 19 H s : 0.965035 s : 0.965035 pz : 0.012272 p : 0.021689 px : 0.004194 py : 0.005223 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.074841 1 C : -0.021270 2 C : -0.045950 3 C : -0.042643 4 C : -0.045333 5 C : -0.050217 6 C : -0.043939 7 C : -0.032959 8 H : 0.028054 9 H : 0.024536 10 H : 0.028134 11 H : 0.037554 12 H : 0.028145 13 H : 0.027621 14 H : 0.036471 15 H : 0.035232 16 H : 0.028218 17 H : 0.028077 18 H : 0.028848 19 H : 0.026263 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.898680 s : 2.898680 pz : 1.037412 p : 3.111662 px : 1.063275 py : 1.010975 dz2 : 0.012686 d : 0.064498 dxz : 0.023064 dyz : 0.005077 dx2y2 : 0.013373 dxy : 0.010298 1 C s : 2.891469 s : 2.891469 pz : 1.024635 p : 3.044704 px : 1.059965 py : 0.960104 dz2 : 0.018164 d : 0.085097 dxz : 0.026229 dyz : 0.007160 dx2y2 : 0.017211 dxy : 0.016332 2 C s : 2.844383 s : 2.844383 pz : 1.045525 p : 3.098343 px : 1.017984 py : 1.034834 dz2 : 0.017842 d : 0.103224 dxz : 0.023542 dyz : 0.017733 dx2y2 : 0.020856 dxy : 0.023252 3 C s : 2.884547 s : 2.884547 pz : 0.988222 p : 3.074610 px : 1.070341 py : 1.016047 dz2 : 0.005161 d : 0.083486 dxz : 0.013016 dyz : 0.006259 dx2y2 : 0.025248 dxy : 0.033801 4 C s : 2.882101 s : 2.882101 pz : 0.980925 p : 3.078937 px : 1.073969 py : 1.024043 dz2 : 0.005723 d : 0.084294 dxz : 0.015142 dyz : 0.003292 dx2y2 : 0.029569 dxy : 0.030568 5 C s : 2.843641 s : 2.843641 pz : 1.057894 p : 3.120511 px : 1.034349 py : 1.028269 dz2 : 0.016278 d : 0.086065 dxz : 0.020204 dyz : 0.009497 dx2y2 : 0.018077 dxy : 0.022009 6 C s : 2.846867 s : 2.846867 pz : 1.057932 p : 3.113043 px : 1.029450 py : 1.025661 dz2 : 0.021563 d : 0.084030 dxz : 0.013332 dyz : 0.010084 dx2y2 : 0.017469 dxy : 0.021582 7 C s : 2.851055 s : 2.851055 pz : 1.047714 p : 3.098406 px : 1.012232 py : 1.038460 dz2 : 0.023050 d : 0.083498 dxz : 0.015345 dyz : 0.006997 dx2y2 : 0.019478 dxy : 0.018627 8 H s : 0.905078 s : 0.905078 pz : 0.023704 p : 0.066868 px : 0.028654 py : 0.014510 9 H s : 0.908820 s : 0.908820 pz : 0.036600 p : 0.066643 px : 0.011151 py : 0.018892 10 H s : 0.906071 s : 0.906071 pz : 0.036848 p : 0.065795 px : 0.011165 py : 0.017782 11 H s : 0.897907 s : 0.897907 pz : 0.033959 p : 0.064539 px : 0.014066 py : 0.016513 12 H s : 0.904569 s : 0.904569 pz : 0.015926 p : 0.067287 px : 0.022598 py : 0.028763 13 H s : 0.905720 s : 0.905720 pz : 0.015092 p : 0.066659 px : 0.013705 py : 0.037862 14 H s : 0.899341 s : 0.899341 pz : 0.035168 p : 0.064189 px : 0.016027 py : 0.012993 15 H s : 0.900476 s : 0.900476 pz : 0.022572 p : 0.064292 px : 0.028667 py : 0.013054 16 H s : 0.907314 s : 0.907314 pz : 0.016350 p : 0.064468 px : 0.023620 py : 0.024498 17 H s : 0.907745 s : 0.907745 pz : 0.037850 p : 0.064178 px : 0.012779 py : 0.013549 18 H s : 0.906355 s : 0.906355 pz : 0.012385 p : 0.064797 px : 0.015889 py : 0.036524 19 H s : 0.909316 s : 0.909316 pz : 0.038216 p : 0.064421 px : 0.012570 py : 0.013635 ***************************** * 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 6.0543 6.0000 -0.0543 3.9405 3.9405 -0.0000 1 C 6.0367 6.0000 -0.0367 4.0495 4.0495 -0.0000 2 C 6.0207 6.0000 -0.0207 3.9525 3.9525 -0.0000 3 C 6.0344 6.0000 -0.0344 3.9474 3.9474 -0.0000 4 C 6.0853 6.0000 -0.0853 4.0120 4.0120 -0.0000 5 C 5.9621 6.0000 0.0379 3.9975 3.9975 0.0000 6 C 6.0077 6.0000 -0.0077 4.1011 4.1011 0.0000 7 C 5.9931 6.0000 0.0069 4.0333 4.0333 -0.0000 8 H 0.9693 1.0000 0.0307 0.9741 0.9741 -0.0000 9 H 0.9765 1.0000 0.0235 0.9855 0.9855 -0.0000 10 H 0.9909 1.0000 0.0091 0.9874 0.9874 0.0000 11 H 0.9846 1.0000 0.0154 0.9853 0.9853 -0.0000 12 H 0.9996 1.0000 0.0004 0.9853 0.9853 -0.0000 13 H 0.9971 1.0000 0.0029 0.9806 0.9806 0.0000 14 H 0.9716 1.0000 0.0284 0.9788 0.9788 -0.0000 15 H 0.9781 1.0000 0.0219 0.9765 0.9765 0.0000 16 H 0.9861 1.0000 0.0139 0.9740 0.9740 0.0000 17 H 0.9811 1.0000 0.0189 0.9763 0.9763 -0.0000 18 H 0.9841 1.0000 0.0159 0.9782 0.9782 0.0000 19 H 0.9867 1.0000 0.0133 0.9876 0.9876 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0008 B( 0-C , 8-H ) : 0.9412 B( 0-C , 9-H ) : 0.9445 B( 1-C , 2-C ) : 1.0188 B( 1-C , 10-H ) : 0.9479 B( 2-C , 3-C ) : 0.9787 B( 2-C , 7-C ) : 1.0434 B( 2-C , 11-H ) : 0.8854 B( 3-C , 4-C ) : 1.9134 B( 3-C , 12-H ) : 0.9574 B( 4-C , 5-C ) : 1.0416 B( 4-C , 13-H ) : 0.9518 B( 5-C , 6-C ) : 1.0978 B( 5-C , 14-H ) : 0.9109 B( 5-C , 15-H ) : 0.9205 B( 6-C , 7-C ) : 1.0864 B( 6-C , 16-H ) : 0.9282 B( 6-C , 17-H ) : 0.9328 B( 7-C , 18-H ) : 0.9284 B( 7-C , 19-H ) : 0.9330 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.082 sec Sum of individual times .... 0.976 sec ( 90.1%) SCF preparation .... 0.404 sec ( 37.3%) Fock matrix formation .... 0.505 sec ( 46.7%) Startup .... 0.001 sec ( 0.2% of F) Split-RI-J .... 0.180 sec ( 35.7% of F) XC integration .... 0.395 sec ( 78.1% of F) Basis function eval. .... 0.105 sec ( 26.7% of XC) Density eval. .... 0.056 sec ( 14.2% of XC) XC-Functional eval. .... 0.018 sec ( 4.6% of XC) XC-Potential eval. .... 0.064 sec ( 16.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.005 sec ( 0.5%) Total Energy calculation .... 0.003 sec ( 0.3%) Population analysis .... 0.021 sec ( 1.9%) Orbital Transformation .... 0.004 sec ( 0.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.006 sec ( 0.5%) SOSCF solution .... 0.027 sec ( 2.5%) Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.018517697 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.401701952637 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 20 Number of basis functions ... 172 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 ... 0.103939 0.172429 -0.031794 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 : -311.3831842557792129 Eh Basis : AO X Y Z Electronic contribution: 0.904706493 1.789487033 -0.342132439 Nuclear contribution : -1.126578952 -1.868937449 0.344610801 ----------------------------------------- Total Dipole Moment : -0.221872459 -0.079450415 0.002478362 ----------------------------------------- Magnitude (a.u.) : 0.235681775 Magnitude (Debye) : 0.599055464 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.146737 0.044865 0.037025 Rotational constants in MHz : 4399.053912 1345.032494 1109.972981 Dipole components along the rotational axes: x,y,z [a.u.] : 0.208673 -0.109280 0.007699 x,y,z [Debye]: 0.530405 -0.277768 0.019570 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 8.8 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 ... 43.006 sec (= 0.717 min) Startup calculation ... 9.379 sec (= 0.156 min) 21.8 % SCF iterations ... 22.078 sec (= 0.368 min) 51.3 % Property calculations ... 0.654 sec (= 0.011 min) 1.5 % SCF Gradient evaluation ... 10.844 sec (= 0.181 min) 25.2 % Geometry relaxation ... 0.051 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 49 seconds 554 msec