***************** * 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 11:41:41 2026 * Host name: algochem-pc1 * Process ID: 24930 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,5} *********************************** *************************************** The coordinates will be read from file: orca.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> | 3> %PAL NPROCS 10 END | 4> | 5> * xyzfile 0 1 orca.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 72 Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 115 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.5088 0.403884 2. B(C 2,C 1) 1.5357 0.365790 3. B(C 3,C 2) 1.5150 0.394682 4. B(C 4,C 3) 1.4905 0.431986 5. B(C 5,C 4) 1.3347 0.765440 6. B(C 6,C 5) 1.4578 0.487099 7. B(C 7,C 6) 1.3431 0.742192 8. B(C 8,C 3) 1.4887 0.434731 9. B(C 9,C 8) 1.4689 0.467591 10. B(C 9,C 0) 1.3279 0.785043 11. B(H 10,C 0) 1.0918 0.357767 12. B(H 11,C 1) 1.0970 0.351008 13. B(H 12,C 1) 1.0886 0.361917 14. B(H 13,C 2) 1.1151 0.328378 15. B(H 14,C 2) 1.1105 0.333921 16. B(H 15,C 3) 1.1217 0.320553 17. B(H 16,C 4) 1.0647 0.395220 18. B(H 17,C 5) 1.0815 0.371539 19. B(H 18,C 6) 1.0811 0.372045 20. B(H 19,C 7) 1.0760 0.379173 21. B(H 20,C 7) 1.0820 0.370786 22. B(H 21,C 8) 1.1231 0.318892 23. B(H 22,C 8) 1.1295 0.311471 24. B(H 23,C 9) 1.0828 0.369783 25. A(C 9,C 0,H 10) 123.1157 0.366981 26. A(C 1,C 0,H 10) 121.3400 0.328159 27. A(C 1,C 0,C 9) 115.5443 0.419349 28. A(C 0,C 1,C 2) 103.5723 0.366911 29. A(H 11,C 1,H 12) 116.6967 0.289903 30. A(C 0,C 1,H 11) 111.8734 0.327128 31. A(C 0,C 1,H 12) 108.8427 0.328784 32. A(C 2,C 1,H 12) 107.8692 0.323467 33. A(C 2,C 1,H 11) 107.0791 0.321848 34. A(H 13,C 2,H 14) 112.3907 0.283322 35. A(C 3,C 2,H 14) 112.1323 0.323229 36. A(C 1,C 2,H 14) 109.8397 0.319233 37. A(C 1,C 2,C 3) 104.9341 0.365465 38. A(C 3,C 2,H 13) 111.0470 0.322343 39. A(C 1,C 2,H 13) 106.0430 0.318362 40. A(C 2,C 3,C 4) 111.9538 0.376071 41. A(C 2,C 3,H 15) 106.0129 0.321073 42. A(C 8,C 3,H 15) 109.9196 0.326205 43. A(C 4,C 3,C 8) 112.8585 0.382420 44. A(C 2,C 3,C 8) 109.3789 0.376483 45. A(C 4,C 3,H 15) 106.4458 0.325865 46. A(C 5,C 4,H 16) 120.5744 0.371694 47. A(C 3,C 4,H 16) 117.2460 0.337361 48. A(C 3,C 4,C 5) 122.1796 0.422502 49. A(C 6,C 5,H 17) 120.8067 0.340660 50. A(C 4,C 5,H 17) 116.8958 0.367768 51. A(C 4,C 5,C 6) 122.2976 0.431691 52. A(C 5,C 6,H 18) 119.2028 0.340737 53. A(C 5,C 6,C 7) 118.7120 0.429307 54. A(C 7,C 6,H 18) 122.0852 0.365914 55. A(H 19,C 7,H 20) 124.8552 0.294567 56. A(C 6,C 7,H 20) 119.3574 0.365701 57. A(C 6,C 7,H 19) 115.7874 0.367106 58. A(H 21,C 8,H 22) 104.5565 0.279020 59. A(C 3,C 8,C 9) 115.3276 0.387728 60. A(C 9,C 8,H 22) 109.4979 0.328586 61. A(C 3,C 8,H 22) 109.3097 0.324667 62. A(C 9,C 8,H 21) 108.4396 0.329866 63. A(C 3,C 8,H 21) 109.1583 0.325926 64. A(C 0,C 9,C 8) 125.0070 0.430484 65. A(C 8,C 9,H 23) 118.1275 0.338075 66. A(C 0,C 9,H 23) 116.8655 0.369067 67. D(H 11,C 1,C 0,C 9) -159.0679 0.012096 68. D(H 12,C 1,C 0,C 9) 70.5008 0.012096 69. D(C 2,C 1,C 0,C 9) -44.0764 0.012096 70. D(H 11,C 1,C 0,H 10) 20.9323 0.012096 71. D(C 2,C 1,C 0,H 10) 135.9238 0.012096 72. D(C 3,C 2,C 1,H 11) -166.5419 0.010712 73. D(H 13,C 2,C 1,H 12) -157.7906 0.010712 74. D(H 13,C 2,C 1,C 0) -42.5183 0.010712 75. D(C 3,C 2,C 1,H 12) -40.1808 0.010712 76. D(C 3,C 2,C 1,C 0) 75.0914 0.010712 77. D(H 13,C 2,C 1,H 11) 75.8484 0.010712 78. D(C 4,C 3,C 2,H 14) 53.2169 0.012372 79. D(C 8,C 3,C 2,C 1) -61.7384 0.012372 80. D(C 4,C 3,C 2,C 1) 172.4046 0.012372 81. D(C 4,C 3,C 2,H 13) -73.4472 0.012372 82. D(C 8,C 3,C 2,H 14) 179.0739 0.012372 83. D(C 8,C 3,C 2,H 13) 52.4098 0.012372 84. D(H 16,C 4,C 3,C 8) 60.0014 0.013779 85. D(H 16,C 4,C 3,C 2) -176.0691 0.013779 86. D(C 5,C 4,C 3,H 15) 119.3412 0.013779 87. D(C 5,C 4,C 3,C 8) -119.9984 0.013779 88. D(C 5,C 4,C 3,C 2) 3.9311 0.013779 89. D(H 17,C 5,C 4,H 16) -179.9988 0.041951 90. D(H 17,C 5,C 4,C 3) 0.0010 0.041951 91. D(C 6,C 5,C 4,H 16) 0.0004 0.041951 92. D(C 6,C 5,C 4,C 3) -179.9998 0.041951 93. D(H 18,C 6,C 5,H 17) 179.9999 0.016155 94. D(H 18,C 6,C 5,C 4) 0.0007 0.016155 95. D(C 7,C 6,C 5,H 17) -0.0010 0.016155 96. D(C 7,C 6,C 5,C 4) 179.9999 0.016155 97. D(H 19,C 7,C 6,C 5) 0.0001 0.039205 98. D(H 20,C 7,C 6,H 18) -0.0001 0.039205 99. D(H 20,C 7,C 6,C 5) -179.9993 0.039205 100. D(H 19,C 7,C 6,H 18) 179.9993 0.039205 101. D(H 21,C 8,C 3,H 15) 139.4947 0.014936 102. D(H 21,C 8,C 3,C 4) 20.8384 0.014936 103. D(H 21,C 8,C 3,C 2) -104.4975 0.014936 104. D(C 9,C 8,C 3,H 15) -98.1689 0.014936 105. D(C 9,C 8,C 3,C 4) 143.1748 0.014936 106. D(C 9,C 8,C 3,C 2) 17.8389 0.014936 107. D(H 23,C 9,C 8,H 21) -42.3019 0.016119 108. D(H 23,C 9,C 8,C 3) -165.0218 0.016119 109. D(C 0,C 9,C 8,H 22) -108.7819 0.016119 110. D(C 0,C 9,C 8,H 21) 137.6954 0.016119 111. D(C 0,C 9,C 8,C 3) 14.9754 0.016119 112. D(H 23,C 9,C 0,H 10) -0.0038 0.044357 113. D(H 23,C 9,C 0,C 1) 179.9965 0.044357 114. D(C 8,C 9,C 0,H 10) 179.9989 0.044357 115. D(C 8,C 9,C 0,C 1) -0.0008 0.044357 ----------------------------------------------------------------- Number of atoms .... 24 Number of degrees of freedom .... 115 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.021353 0.220393 0.117818 C -2.201865 0.954392 -0.914682 C -0.770206 0.869294 -0.365514 C -0.333930 -0.556883 -0.632020 C 1.108830 -0.765488 -0.321564 C 1.868339 0.196092 0.207611 C 3.279647 -0.005117 0.512267 C 3.976445 1.012587 1.044009 C -1.225615 -1.492478 0.106816 C -2.503153 -0.921768 0.553851 H -3.975166 0.616305 0.472013 H -2.465084 2.018135 -0.964581 H -2.234531 0.398081 -1.849864 H -0.847873 1.066377 0.729282 H -0.123246 1.608472 -0.883559 H -0.446895 -0.713666 -1.736916 H 1.520817 -1.722751 -0.539354 H 1.388977 1.145265 0.404838 H 3.732547 -0.964566 0.304534 H 3.425165 1.921809 1.208558 H 5.024681 0.874703 1.274223 H -0.680332 -1.889531 1.004773 H -1.422397 -2.403303 -0.531483 H -3.073801 -1.466355 1.295600 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.709530 0.416482 0.222644 1 C 6.0000 0 12.011 -4.160922 1.803540 -1.728498 2 C 6.0000 0 12.011 -1.455478 1.642728 -0.690721 3 C 6.0000 0 12.011 -0.631036 -1.052356 -1.194345 4 C 6.0000 0 12.011 2.095385 -1.446563 -0.607668 5 C 6.0000 0 12.011 3.530649 0.370560 0.392328 6 C 6.0000 0 12.011 6.197635 -0.009670 0.968044 7 C 6.0000 0 12.011 7.514392 1.913512 1.972891 8 C 6.0000 0 12.011 -2.316077 -2.820375 0.201853 9 C 6.0000 0 12.011 -4.730274 -1.741889 1.046627 10 H 1.0000 0 1.008 -7.511975 1.164648 0.891975 11 H 1.0000 0 1.008 -4.658334 3.813722 -1.822794 12 H 1.0000 0 1.008 -4.222652 0.752264 -3.495736 13 H 1.0000 0 1.008 -1.602248 2.015160 1.378143 14 H 1.0000 0 1.008 -0.232901 3.039572 -1.669685 15 H 1.0000 0 1.008 -0.844509 -1.348633 -3.282296 16 H 1.0000 0 1.008 2.873928 -3.255528 -1.019231 17 H 1.0000 0 1.008 2.624786 2.164237 0.765033 18 H 1.0000 0 1.008 7.053492 -1.822766 0.575486 19 H 1.0000 0 1.008 6.472624 3.631693 2.283844 20 H 1.0000 0 1.008 9.495271 1.652949 2.407933 21 H 1.0000 0 1.008 -1.285641 -3.570696 1.898746 22 H 1.0000 0 1.008 -2.687941 -4.541584 -1.004357 23 H 1.0000 0 1.008 -5.808642 -2.771009 2.448329 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.508764847200 0.00000000 0.00000000 C 2 1 0 1.535732611527 103.57230448 0.00000000 C 3 2 1 1.515038953803 104.93407727 75.09142406 C 4 3 2 1.490454759985 111.95383517 172.40456332 C 5 4 3 1.334734504726 122.17961026 3.93114759 C 6 5 4 1.457769052656 122.29759737 180.00019063 C 7 6 5 1.343130090119 118.71197429 179.99987501 C 4 3 2 1.488730592870 109.37885116 298.26159875 C 1 2 3 1.327850807512 115.54431105 315.92359639 H 1 2 3 1.091769045512 121.33998081 135.92383082 H 2 1 3 1.096960948353 111.87338070 245.00845621 H 2 1 3 1.088629583192 108.84265484 114.57722824 H 3 2 1 1.115101857856 106.04296886 317.48167058 H 3 2 1 1.110545802436 109.83970246 195.80540932 H 4 3 2 1.121667139186 106.01291185 56.73084029 H 5 4 3 1.064668128309 117.24599969 183.93092855 H 6 5 4 1.081487771776 116.89575163 0.00000000 H 7 6 5 1.081116919158 119.20283513 0.00000000 H 8 7 6 1.075951047718 115.78744307 0.00000000 H 8 7 6 1.082039368483 119.35738341 180.00074713 H 9 4 3 1.123081212000 109.15825525 255.50247103 H 9 4 3 1.129491456165 109.30974224 141.69513740 H 10 1 2 1.082776855808 116.86550718 179.99646984 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.851152361695 0.00000000 0.00000000 C 2 1 0 2.902114050719 103.57230448 0.00000000 C 3 2 1 2.863008704911 104.93407727 75.09142406 C 4 3 2 2.816551311370 111.95383517 172.40456332 C 5 4 3 2.522282675427 122.17961026 3.93114759 C 6 5 4 2.754784276025 122.29759737 180.00019063 C 7 6 5 2.538148032555 118.71197429 179.99987501 C 4 3 2 2.813293107714 109.37885116 298.26159875 C 1 2 3 2.509274372904 115.54431105 315.92359639 H 1 2 3 2.063144497510 121.33998081 135.92383082 H 2 1 3 2.072955771993 111.87338070 245.00845621 H 2 1 3 2.057211773518 108.84265484 114.57722824 H 3 2 1 2.107237122775 106.04296886 317.48167058 H 3 2 1 2.098627425781 109.83970246 195.80540932 H 4 3 2 2.119643706481 106.01291185 56.73084029 H 5 4 3 2.011931186019 117.24599969 183.93092855 H 6 5 4 2.043715705842 116.89575163 0.00000000 H 7 6 5 2.043014895958 119.20283513 0.00000000 H 8 7 6 2.033252813692 115.78744307 0.00000000 H 8 7 6 2.044758072555 119.35738341 180.00074713 H 9 4 3 2.122315916832 109.15825525 255.50247103 H 9 4 3 2.134429522756 109.30974224 141.69513740 H 10 1 2 2.046151721626 116.86550718 179.99646984 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4688 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11827 la=0 lb=0: 1557 shell pairs la=1 lb=0: 1766 shell pairs la=1 lb=1: 526 shell pairs la=2 lb=0: 502 shell pairs la=2 lb=1: 292 shell pairs la=2 lb=2: 45 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.28 MB left = 4086.72 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.573496181061 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.847e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104556 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4356 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.2 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 .... 644 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 210 Nuclear Repulsion ENuc .... 498.5734961811 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 73.990801801 EX = -55.284619697 EC = -2.432370103 EX+EC = -57.716989800 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: 12.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.3608255887504583 0.00e+00 9.53e-03 6.15e-02 1.27e-01 0.700 0.2 2 -388.4749216712707494 -1.14e-01 6.95e-03 3.78e-02 6.66e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.5170777023838582 -4.22e-02 2.83e-03 1.24e-02 2.41e-02 0.700 0.1 4 -388.5415535114726708 -2.45e-02 4.54e-03 2.29e-02 9.28e-03 0.000 0.1 5 -388.5958898689158332 -5.43e-02 1.10e-03 6.45e-03 6.41e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -388.5963478728540395 -4.58e-04 4.17e-04 3.17e-03 1.18e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -388.5963774732794036 -2.96e-05 2.80e-04 2.03e-03 2.40e-04 0.1 8 -388.5963749295461866 2.54e-06 1.09e-04 1.65e-03 7.40e-04 0.1 9 -388.5963801024339546 -5.17e-06 1.35e-04 8.46e-04 2.75e-04 0.1 10 -388.5963796756020656 4.27e-07 5.48e-05 6.08e-04 1.72e-04 0.1 11 -388.5963810423696714 -1.37e-06 5.43e-05 4.16e-04 9.44e-05 0.1 12 -388.5963806727297651 3.70e-07 3.31e-05 2.21e-04 1.60e-04 0.1 13 -388.5963811784743029 -5.06e-07 8.47e-06 6.03e-05 9.07e-06 0.1 14 -388.5963811726844597 5.79e-09 3.92e-06 3.00e-05 2.22e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.59638118068324 Eh -10574.24512 eV Components: Nuclear Repulsion : 498.57349618106082 Eh 13566.87456 eV Electronic Energy : -887.16987736174406 Eh -24141.11967 eV One Electron Energy: -1511.18984644014131 Eh -41121.56630 eV Two Electron Energy: 624.01996907839725 Eh 16980.44663 eV Virial components: Potential Energy : -773.22151057337146 Eh -21040.42698 eV Kinetic Energy : 384.62512939268822 Eh 10466.18186 eV Virial Ratio : 2.01032499305042 DFT components: N(Alpha) : 36.999902887026 electrons N(Beta) : 36.999902887026 electrons N(Total) : 73.999805774052 electrons E(X) : -56.482341943284 Eh E(C) : -2.442818699081 Eh E(XC) : -58.925160642366 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.7898e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0024e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.9199e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1781e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2226e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6590e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.899183 -269.3705 1 2.0000 -9.899137 -269.3692 2 2.0000 -9.895192 -269.2619 3 2.0000 -9.890163 -269.1250 4 2.0000 -9.889762 -269.1141 5 2.0000 -9.887648 -269.0566 6 2.0000 -9.887126 -269.0424 7 2.0000 -9.885594 -269.0007 8 2.0000 -9.885467 -268.9972 9 2.0000 -9.883793 -268.9517 10 2.0000 -0.776919 -21.1410 11 2.0000 -0.725460 -19.7408 12 2.0000 -0.686774 -18.6881 13 2.0000 -0.666461 -18.1353 14 2.0000 -0.632524 -17.2119 15 2.0000 -0.554514 -15.0891 16 2.0000 -0.548524 -14.9261 17 2.0000 -0.502110 -13.6631 18 2.0000 -0.485980 -13.2242 19 2.0000 -0.464568 -12.6415 20 2.0000 -0.447408 -12.1746 21 2.0000 -0.423251 -11.5172 22 2.0000 -0.407818 -11.0973 23 2.0000 -0.382254 -10.4017 24 2.0000 -0.370153 -10.0724 25 2.0000 -0.362933 -9.8759 26 2.0000 -0.341366 -9.2891 27 2.0000 -0.337894 -9.1946 28 2.0000 -0.335793 -9.1374 29 2.0000 -0.331912 -9.0318 30 2.0000 -0.306052 -8.3281 31 2.0000 -0.289529 -7.8785 32 2.0000 -0.280657 -7.6371 33 2.0000 -0.273066 -7.4305 34 2.0000 -0.265079 -7.2132 35 2.0000 -0.208544 -5.6748 36 2.0000 -0.196575 -5.3491 37 0.0000 -0.050682 -1.3791 38 0.0000 -0.013016 -0.3542 39 0.0000 0.029459 0.8016 40 0.0000 0.041296 1.1237 41 0.0000 0.047915 1.3038 42 0.0000 0.059729 1.6253 43 0.0000 0.071531 1.9465 44 0.0000 0.079302 2.1579 45 0.0000 0.088764 2.4154 46 0.0000 0.100433 2.7329 47 0.0000 0.113400 3.0858 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.111591 1 C : 0.137273 2 C : -0.071636 3 C : -0.085852 4 C : -0.050708 5 C : 0.013184 6 C : -0.007084 7 C : -0.012086 8 C : 0.134468 9 C : -0.079877 10 H : -0.008198 11 H : 0.000733 12 H : 0.021450 13 H : 0.040179 14 H : 0.024318 15 H : 0.018134 16 H : -0.028020 17 H : -0.001275 18 H : -0.010122 19 H : 0.016025 20 H : 0.020798 21 H : 0.023205 22 H : 0.028742 23 H : -0.012059 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.201583 s : 3.201583 pz : 0.974901 p : 2.876659 px : 0.898609 py : 1.003148 dz2 : 0.005877 d : 0.033350 dxz : 0.004922 dyz : 0.006894 dx2y2 : 0.008246 dxy : 0.007411 1 C s : 2.929224 s : 2.929224 pz : 0.992735 p : 2.900250 px : 0.954773 py : 0.952742 dz2 : 0.007504 d : 0.033254 dxz : 0.006472 dyz : 0.005925 dx2y2 : 0.007597 dxy : 0.005756 2 C s : 3.062536 s : 3.062536 pz : 0.978844 p : 2.974635 px : 0.991091 py : 1.004700 dz2 : 0.007807 d : 0.034465 dxz : 0.005522 dyz : 0.005300 dx2y2 : 0.007691 dxy : 0.008144 3 C s : 2.997894 s : 2.997894 pz : 1.034073 p : 3.043799 px : 1.001534 py : 1.008192 dz2 : 0.010489 d : 0.044159 dxz : 0.006713 dyz : 0.006535 dx2y2 : 0.010454 dxy : 0.009969 4 C s : 3.222812 s : 3.222812 pz : 0.979835 p : 2.794775 px : 0.933121 py : 0.881818 dz2 : 0.004145 d : 0.033122 dxz : 0.005950 dyz : 0.003306 dx2y2 : 0.009978 dxy : 0.009743 5 C s : 3.142120 s : 3.142120 pz : 0.985032 p : 2.811337 px : 0.880592 py : 0.945712 dz2 : 0.004118 d : 0.033359 dxz : 0.005988 dyz : 0.003523 dx2y2 : 0.009562 dxy : 0.010167 6 C s : 3.164925 s : 3.164925 pz : 0.963997 p : 2.808470 px : 0.945433 py : 0.899041 dz2 : 0.004076 d : 0.033689 dxz : 0.005807 dyz : 0.003775 dx2y2 : 0.010496 dxy : 0.009536 7 C s : 3.106472 s : 3.106472 pz : 1.009604 p : 2.882040 px : 0.912081 py : 0.960354 dz2 : 0.002604 d : 0.023575 dxz : 0.002553 dyz : 0.003146 dx2y2 : 0.008041 dxy : 0.007232 8 C s : 2.869336 s : 2.869336 pz : 0.983807 p : 2.961138 px : 0.962356 py : 1.014975 dz2 : 0.005084 d : 0.035058 dxz : 0.007676 dyz : 0.007536 dx2y2 : 0.007954 dxy : 0.006807 9 C s : 3.159843 s : 3.159843 pz : 0.964865 p : 2.885529 px : 0.963536 py : 0.957128 dz2 : 0.003751 d : 0.034506 dxz : 0.006430 dyz : 0.006965 dx2y2 : 0.008399 dxy : 0.008960 10 H s : 0.985367 s : 0.985367 pz : 0.005417 p : 0.022831 px : 0.011919 py : 0.005495 11 H s : 0.976955 s : 0.976955 pz : 0.004320 p : 0.022312 px : 0.005238 py : 0.012753 12 H s : 0.955031 s : 0.955031 pz : 0.011444 p : 0.023519 px : 0.005108 py : 0.006967 13 H s : 0.938169 s : 0.938169 pz : 0.012939 p : 0.021652 px : 0.004576 py : 0.004137 14 H s : 0.954062 s : 0.954062 pz : 0.006327 p : 0.021621 px : 0.007279 py : 0.008015 15 H s : 0.960778 s : 0.960778 pz : 0.012541 p : 0.021088 px : 0.004288 py : 0.004259 16 H s : 1.003815 s : 1.003815 pz : 0.005681 p : 0.024204 px : 0.005680 py : 0.012843 17 H s : 0.976170 s : 0.976170 pz : 0.005612 p : 0.025105 px : 0.006976 py : 0.012518 18 H s : 0.986890 s : 0.986890 pz : 0.005104 p : 0.023232 px : 0.005827 py : 0.012301 19 H s : 0.959193 s : 0.959193 pz : 0.005742 p : 0.024783 px : 0.007105 py : 0.011935 20 H s : 0.954928 s : 0.954928 pz : 0.005841 p : 0.024274 px : 0.013751 py : 0.004682 21 H s : 0.954698 s : 0.954698 pz : 0.009946 p : 0.022097 px : 0.006424 py : 0.005727 22 H s : 0.949228 s : 0.949228 pz : 0.007370 p : 0.022031 px : 0.004763 py : 0.009898 23 H s : 0.988572 s : 0.988572 pz : 0.009468 p : 0.023487 px : 0.006892 py : 0.007127 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.046738 1 C : -0.039201 2 C : -0.036067 3 C : -0.051369 4 C : -0.018239 5 C : -0.041180 6 C : -0.024534 7 C : -0.057281 8 C : -0.039890 9 C : -0.046200 10 H : 0.023679 11 H : 0.026499 12 H : 0.031226 13 H : 0.032375 14 H : 0.024517 15 H : 0.036776 16 H : 0.015410 17 H : 0.028368 18 H : 0.026414 19 H : 0.022682 20 H : 0.024135 21 H : 0.041079 22 H : 0.044681 23 H : 0.022858 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.876180 s : 2.876180 pz : 1.004885 p : 3.082731 px : 1.017609 py : 1.060237 dz2 : 0.013667 d : 0.087828 dxz : 0.013174 dyz : 0.018299 dx2y2 : 0.020623 dxy : 0.022066 1 C s : 2.835965 s : 2.835965 pz : 1.046859 p : 3.116642 px : 1.028192 py : 1.041592 dz2 : 0.018935 d : 0.086594 dxz : 0.017011 dyz : 0.015904 dx2y2 : 0.021359 dxy : 0.013384 2 C s : 2.849864 s : 2.849864 pz : 1.050878 p : 3.099104 px : 1.018538 py : 1.029688 dz2 : 0.021460 d : 0.087100 dxz : 0.013128 dyz : 0.012095 dx2y2 : 0.020828 dxy : 0.019588 3 C s : 2.827459 s : 2.827459 pz : 1.039989 p : 3.111365 px : 1.033323 py : 1.038053 dz2 : 0.028573 d : 0.112545 dxz : 0.015564 dyz : 0.014495 dx2y2 : 0.029194 dxy : 0.024720 4 C s : 2.866843 s : 2.866843 pz : 0.978394 p : 3.061750 px : 1.028571 py : 1.054785 dz2 : 0.009263 d : 0.089646 dxz : 0.013611 dyz : 0.008765 dx2y2 : 0.030297 dxy : 0.027710 5 C s : 2.863701 s : 2.863701 pz : 0.993013 p : 3.086034 px : 1.030967 py : 1.062054 dz2 : 0.009383 d : 0.091445 dxz : 0.014538 dyz : 0.009274 dx2y2 : 0.029211 dxy : 0.029039 6 C s : 2.871542 s : 2.871542 pz : 0.966945 p : 3.062685 px : 1.038160 py : 1.057580 dz2 : 0.009218 d : 0.090308 dxz : 0.013882 dyz : 0.009720 dx2y2 : 0.030375 dxy : 0.027114 7 C s : 2.885671 s : 2.885671 pz : 1.003813 p : 3.105778 px : 1.041197 py : 1.060769 dz2 : 0.006101 d : 0.065832 dxz : 0.006780 dyz : 0.008305 dx2y2 : 0.023219 dxy : 0.021428 8 C s : 2.831076 s : 2.831076 pz : 1.050544 p : 3.115110 px : 1.031763 py : 1.032803 dz2 : 0.011275 d : 0.093705 dxz : 0.021207 dyz : 0.021871 dx2y2 : 0.019577 dxy : 0.019774 9 C s : 2.860247 s : 2.860247 pz : 1.014291 p : 3.093086 px : 1.018926 py : 1.059868 dz2 : 0.009668 d : 0.092868 dxz : 0.015977 dyz : 0.018942 dx2y2 : 0.022893 dxy : 0.025387 10 H s : 0.906939 s : 0.906939 pz : 0.017100 p : 0.069382 px : 0.035936 py : 0.016346 11 H s : 0.906196 s : 0.906196 pz : 0.012646 p : 0.067305 px : 0.016354 py : 0.038305 12 H s : 0.898289 s : 0.898289 pz : 0.034831 p : 0.070485 px : 0.014773 py : 0.020880 13 H s : 0.901150 s : 0.901150 pz : 0.040722 p : 0.066474 px : 0.012734 py : 0.013019 14 H s : 0.909373 s : 0.909373 pz : 0.018171 p : 0.066110 px : 0.023257 py : 0.024682 15 H s : 0.898841 s : 0.898841 pz : 0.038057 p : 0.064383 px : 0.013438 py : 0.012888 16 H s : 0.909922 s : 0.909922 pz : 0.017498 p : 0.074669 px : 0.019546 py : 0.037626 17 H s : 0.898407 s : 0.898407 pz : 0.015873 p : 0.073226 px : 0.020726 py : 0.036626 18 H s : 0.905037 s : 0.905037 pz : 0.014629 p : 0.068549 px : 0.017945 py : 0.035976 19 H s : 0.904842 s : 0.904842 pz : 0.016820 p : 0.072476 px : 0.021174 py : 0.034481 20 H s : 0.904684 s : 0.904684 pz : 0.017183 p : 0.071181 px : 0.040796 py : 0.013201 21 H s : 0.895687 s : 0.895687 pz : 0.029671 p : 0.063234 px : 0.017976 py : 0.015587 22 H s : 0.892781 s : 0.892781 pz : 0.020236 p : 0.062537 px : 0.013274 py : 0.029027 23 H s : 0.906672 s : 0.906672 pz : 0.028214 p : 0.070469 px : 0.021965 py : 0.020290 ***************************** * 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 6.1116 6.0000 -0.1116 4.0297 4.0297 -0.0000 1 C 5.8627 6.0000 0.1373 3.9437 3.9437 -0.0000 2 C 6.0716 6.0000 -0.0716 4.1539 4.1539 -0.0000 3 C 6.0859 6.0000 -0.0859 4.1250 4.1250 -0.0000 4 C 6.0507 6.0000 -0.0507 3.9200 3.9200 0.0000 5 C 5.9868 6.0000 0.0132 3.9233 3.9233 -0.0000 6 C 6.0071 6.0000 -0.0071 3.9913 3.9913 0.0000 7 C 6.0121 6.0000 -0.0121 3.9015 3.9015 -0.0000 8 C 5.8655 6.0000 0.1345 3.8757 3.8757 -0.0000 9 C 6.0799 6.0000 -0.0799 4.0482 4.0482 -0.0000 10 H 1.0082 1.0000 -0.0082 0.9819 0.9819 -0.0000 11 H 0.9993 1.0000 0.0007 0.9762 0.9762 -0.0000 12 H 0.9786 1.0000 0.0214 0.9879 0.9879 -0.0000 13 H 0.9598 1.0000 0.0402 0.9803 0.9803 -0.0000 14 H 0.9757 1.0000 0.0243 0.9727 0.9727 -0.0000 15 H 0.9819 1.0000 0.0181 0.9723 0.9723 -0.0000 16 H 1.0280 1.0000 -0.0280 0.9892 0.9892 0.0000 17 H 1.0013 1.0000 -0.0013 1.0088 1.0088 -0.0000 18 H 1.0101 1.0000 -0.0101 0.9846 0.9846 0.0000 19 H 0.9840 1.0000 0.0160 0.9844 0.9844 -0.0000 20 H 0.9792 1.0000 0.0208 0.9743 0.9743 0.0000 21 H 0.9768 1.0000 0.0232 0.9926 0.9926 0.0000 22 H 0.9713 1.0000 0.0287 0.9796 0.9796 0.0000 23 H 1.0121 1.0000 -0.0121 0.9826 0.9826 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0395 B( 0-C , 9-C ) : 1.8942 B( 0-C , 10-H ) : 0.9654 B( 1-C , 2-C ) : 1.0582 B( 1-C , 11-H ) : 0.9168 B( 1-C , 12-H ) : 0.9130 B( 2-C , 3-C ) : 1.1405 B( 2-C , 13-H ) : 0.9167 B( 2-C , 14-H ) : 0.9108 B( 3-C , 4-C ) : 0.9866 B( 3-C , 8-C ) : 1.0182 B( 3-C , 15-H ) : 0.8670 B( 4-C , 5-C ) : 1.8046 B( 4-C , 7-C ) : 0.1368 B( 4-C , 16-H ) : 0.9803 B( 5-C , 6-C ) : 1.1062 B( 5-C , 17-H ) : 0.9309 B( 6-C , 7-C ) : 1.8745 B( 6-C , 18-H ) : 0.9745 B( 7-C , 19-H ) : 0.9413 B( 7-C , 20-H ) : 0.9420 B( 8-C , 9-C ) : 1.0776 B( 8-C , 21-H ) : 0.9067 B( 8-C , 22-H ) : 0.8921 B( 9-C , 23-H ) : 0.9624 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.128 sec Sum of individual times .... 2.024 sec ( 95.1%) SCF preparation .... 0.390 sec ( 18.3%) Fock matrix formation .... 1.460 sec ( 68.6%) Startup .... 0.003 sec ( 0.2% of F) Split-RI-J .... 0.505 sec ( 34.6% of F) XC integration .... 0.982 sec ( 67.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.294 sec ( 29.9% of XC) Density eval. .... 0.181 sec ( 18.5% of XC) XC-Functional eval. .... 0.049 sec ( 5.0% of XC) XC-Potential eval. .... 0.218 sec ( 22.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.018 sec ( 0.9%) Total Energy calculation .... 0.010 sec ( 0.5%) Population analysis .... 0.008 sec ( 0.4%) Orbital Transformation .... 0.014 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.070 sec ( 3.3%) SOSCF solution .... 0.054 sec ( 2.5%) Finished LeanSCF after 2.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.023981344 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.620362524807 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000432335 0.000112917 0.000080861 2 C : -0.000275916 0.000298205 -0.000205669 3 C : -0.000060434 0.000318895 -0.000080428 4 C : 0.000015917 -0.000126872 -0.000175275 5 C : 0.000297675 -0.000242909 -0.000132508 6 C : 0.000374393 0.000074491 0.000039020 7 C : 0.000360773 -0.000012152 0.000077112 8 C : 0.000302200 0.000162637 0.000135245 9 C : -0.000129130 -0.000410668 0.000070904 10 C : -0.000378015 -0.000207075 0.000207764 11 H : -0.000120592 0.000030653 0.000033973 12 H : -0.000067670 0.000108160 -0.000043293 13 H : -0.000081047 0.000070258 -0.000070857 14 H : -0.000057940 0.000081466 0.000016504 15 H : -0.000007159 0.000130681 -0.000069054 16 H : 0.000033173 -0.000044572 -0.000095076 17 H : 0.000079244 -0.000086150 -0.000036221 18 H : 0.000102921 0.000043227 0.000026608 19 H : 0.000077496 -0.000007625 0.000016384 20 H : 0.000080361 0.000038268 0.000035610 21 H : 0.000052739 0.000020201 0.000021974 22 H : -0.000034270 -0.000131247 0.000068515 23 H : -0.000038767 -0.000154173 -0.000003617 24 H : -0.000093618 -0.000066618 0.000081525 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 ... 0.0013370413 RMS gradient ... 0.0001575718 MAX gradient ... 0.0004323353 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002491538 -0.010561602 0.021046919 2 C : -0.002136011 -0.012431269 -0.032961696 3 C : 0.008829800 -0.006821014 0.014685782 4 C : -0.024027827 -0.021354201 0.017703676 5 C : 0.019396902 -0.009173966 0.001892694 6 C : -0.021790112 0.017395776 -0.000519457 7 C : 0.018253585 -0.020566966 -0.002434345 8 C : -0.004534658 0.016819842 0.004549130 9 C : 0.000213066 0.042728301 -0.010170830 10 C : 0.018643465 0.009069967 -0.013535013 11 H : 0.005831898 -0.000709529 -0.002622066 12 H : 0.008951139 -0.003726588 0.010476000 13 H : 0.005228990 -0.005556214 0.017738579 14 H : -0.008914706 -0.004102605 0.004671484 15 H : -0.001675432 0.001797189 -0.003363111 16 H : 0.000499970 0.000823488 -0.003152417 17 H : -0.011885365 0.026195988 0.005181165 18 H : -0.002783420 -0.014037728 -0.005773252 19 H : -0.005073695 0.013620924 0.003353965 20 H : -0.000522442 -0.019360434 -0.006769873 21 H : -0.012107084 -0.006739150 -0.005495076 22 H : 0.003739909 -0.000235171 0.003534496 23 H : -0.001104104 -0.004026810 -0.007324756 24 H : 0.004474592 0.010951771 -0.010711998 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000059303 0.0001870699 -0.0002949482 Norm of the Cartesian gradient ... 0.1069496444 RMS gradient ... 0.0126041365 MAX gradient ... 0.0427283015 ------- TIMINGS ------- Total SCF gradient time .... 0.721 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.042 sec ( 5.8%) RI-J Coulomb gradient .... 0.144 sec ( 20.0%) XC gradient .... 0.500 sec ( 69.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.620362525 Eh Current gradient norm .... 0.106949644 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 .... 0.926298032 Lowest eigenvalues of augmented Hessian: -0.033079517 0.013786997 0.015855686 0.016154945 0.023326183 Length of the computed step .... 0.406771522 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.012779 iter: 5 x= -0.032098 g= 10.622818 f(x)= 0.192908 iter: 10 x= -0.075237 g= 0.924007 f(x)= 0.000001 The output lambda is .... -0.075237 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0279751442 Transforming coordinates: Iter 0: RMS(Cart)= 0.1348329606 RMS(Int)= 1.0148634198 Iter 5: RMS(Cart)= 0.0000001020 RMS(Int)= 0.0000000579 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0102754100 0.0001000000 NO MAX gradient 0.0465360534 0.0003000000 NO RMS step 0.0279751442 0.0020000000 NO MAX step 0.0909900942 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0481 Max(Angles) 2.94 Max(Dihed) 3.88 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5088 -0.011208 0.0123 1.5211 2. B(C 2,C 1) 1.5357 -0.015859 0.0197 1.5554 3. B(C 3,C 2) 1.5150 -0.018417 0.0203 1.5354 4. B(C 4,C 3) 1.4905 -0.022211 0.0232 1.5136 5. B(C 5,C 4) 1.3347 -0.030695 0.0193 1.3541 6. B(C 6,C 5) 1.4578 -0.003043 0.0029 1.4606 7. B(C 7,C 6) 1.3431 -0.018983 0.0123 1.3554 8. B(C 8,C 3) 1.4887 -0.046536 0.0481 1.5369 9. B(C 9,C 8) 1.4689 -0.025333 0.0247 1.4936 10. B(C 9,C 0) 1.3279 -0.029134 0.0179 1.3457 11. B(H 10,C 0) 1.0918 -0.006204 0.0076 1.0994 12. B(H 11,C 1) 1.0970 -0.006240 0.0077 1.1047 13. B(H 12,C 1) 1.0886 -0.012554 0.0152 1.1038 14. B(H 13,C 2) 1.1151 0.004482 -0.0059 1.1092 15. B(H 14,C 2) 1.1105 0.001788 -0.0023 1.1082 16. B(H 15,C 3) 1.1217 0.002940 -0.0039 1.1177 17. B(H 16,C 4) 1.0647 -0.029213 0.0329 1.0975 18. B(H 17,C 5) 1.0815 -0.012138 0.0144 1.0959 19. B(H 18,C 6) 1.0811 -0.014861 0.0176 1.0987 20. B(H 19,C 7) 1.0760 -0.017124 0.0199 1.0959 21. B(H 20,C 7) 1.0820 -0.012041 0.0143 1.0963 22. B(H 21,C 8) 1.1231 0.004725 -0.0063 1.1167 23. B(H 22,C 8) 1.1295 0.007580 -0.0104 1.1191 24. B(H 23,C 9) 1.0828 -0.015205 0.0181 1.1009 25. A(C 9,C 0,H 10) 123.12 0.006849 -0.99 122.13 26. A(C 1,C 0,H 10) 121.34 0.003493 -0.60 120.74 27. A(C 1,C 0,C 9) 115.54 -0.010342 1.59 117.14 28. A(C 0,C 1,C 2) 103.57 -0.004430 1.89 105.47 29. A(H 11,C 1,H 12) 116.70 0.010165 -2.80 113.90 30. A(C 0,C 1,H 11) 111.87 -0.000342 0.27 112.14 31. A(C 0,C 1,H 12) 108.84 0.001362 -0.55 108.29 32. A(C 2,C 1,H 12) 107.87 -0.001385 0.16 108.03 33. A(C 2,C 1,H 11) 107.08 -0.007406 1.66 108.74 34. A(H 13,C 2,H 14) 112.39 0.002307 -0.86 111.53 35. A(C 3,C 2,H 14) 112.13 0.002182 -0.41 111.72 36. A(C 1,C 2,H 14) 109.84 -0.002783 0.78 110.62 37. A(C 1,C 2,C 3) 104.93 -0.008925 1.74 106.68 38. A(C 3,C 2,H 13) 111.05 0.005205 -1.25 109.80 39. A(C 1,C 2,H 13) 106.04 0.001004 0.26 106.30 40. A(C 2,C 3,C 4) 111.95 -0.014684 2.80 114.75 41. A(C 2,C 3,H 15) 106.01 0.002398 -0.50 105.51 42. A(C 8,C 3,H 15) 109.92 0.001385 -0.78 109.13 43. A(C 4,C 3,C 8) 112.86 0.006742 -1.10 111.76 44. A(C 2,C 3,C 8) 109.38 0.002049 0.21 109.59 45. A(C 4,C 3,H 15) 106.45 0.002045 -0.68 105.77 46. A(C 5,C 4,H 16) 120.57 0.012998 -1.52 119.06 47. A(C 3,C 4,H 16) 117.25 0.011377 -1.42 115.83 48. A(C 3,C 4,C 5) 122.18 -0.024375 2.94 125.12 49. A(C 6,C 5,H 17) 120.81 0.012667 -1.67 119.13 50. A(C 4,C 5,H 17) 116.90 -0.006800 0.95 117.84 51. A(C 4,C 5,C 6) 122.30 -0.005867 0.72 123.02 52. A(C 5,C 6,H 18) 119.20 0.011035 -1.37 117.83 53. A(C 5,C 6,C 7) 118.71 -0.019355 2.32 121.03 54. A(C 7,C 6,H 18) 122.09 0.008320 -0.94 121.14 55. A(H 19,C 7,H 20) 124.86 0.013642 -1.98 122.87 56. A(C 6,C 7,H 20) 119.36 -0.004320 0.67 120.03 57. A(C 6,C 7,H 19) 115.79 -0.009322 1.32 117.10 58. A(H 21,C 8,H 22) 104.56 0.002963 -0.78 103.77 59. A(C 3,C 8,C 9) 115.33 0.000260 0.44 115.76 60. A(C 9,C 8,H 22) 109.50 0.001106 -0.30 109.20 61. A(C 3,C 8,H 22) 109.31 -0.001466 0.17 109.48 62. A(C 9,C 8,H 21) 108.44 -0.000254 -0.01 108.43 63. A(C 3,C 8,H 21) 109.16 -0.002330 0.37 109.53 64. A(C 0,C 9,C 8) 125.01 0.007889 -0.59 124.42 65. A(C 8,C 9,H 23) 118.13 0.001008 -0.36 117.77 66. A(C 0,C 9,H 23) 116.87 -0.008897 0.94 117.81 67. D(H 11,C 1,C 0,C 9) -159.07 0.004709 -0.63 -159.70 68. D(H 12,C 1,C 0,C 9) 70.50 -0.009719 3.34 73.85 69. D(C 2,C 1,C 0,C 9) -44.08 -0.006565 2.48 -41.60 70. D(H 11,C 1,C 0,H 10) 20.93 0.005555 -1.20 19.73 71. D(C 2,C 1,C 0,H 10) 135.92 -0.005720 1.91 137.83 72. D(C 3,C 2,C 1,H 11) -166.54 0.000832 -1.61 -168.15 73. D(H 13,C 2,C 1,H 12) -157.79 0.005515 -3.40 -161.19 74. D(H 13,C 2,C 1,C 0) -42.52 0.004390 -3.06 -45.58 75. D(C 3,C 2,C 1,H 12) -40.18 0.007730 -3.88 -44.07 76. D(C 3,C 2,C 1,C 0) 75.09 0.006606 -3.55 71.54 77. D(H 13,C 2,C 1,H 11) 75.85 -0.001383 -1.12 74.73 78. D(C 4,C 3,C 2,H 14) 53.22 0.001684 0.10 53.32 79. D(C 8,C 3,C 2,C 1) -61.74 -0.006341 2.66 -59.08 80. D(C 4,C 3,C 2,C 1) 172.40 -0.005992 1.90 174.30 81. D(C 4,C 3,C 2,H 13) -73.45 -0.007230 2.56 -70.88 82. D(C 8,C 3,C 2,H 14) 179.07 0.001334 0.86 179.94 83. D(C 8,C 3,C 2,H 13) 52.41 -0.007580 3.32 55.73 84. D(H 16,C 4,C 3,C 8) 60.00 0.002355 -0.97 59.03 85. D(H 16,C 4,C 3,C 2) -176.07 -0.001174 0.65 -175.42 86. D(C 5,C 4,C 3,H 15) 119.34 -0.004502 1.32 120.66 87. D(C 5,C 4,C 3,C 8) -120.00 0.002570 -0.76 -120.76 88. D(C 5,C 4,C 3,C 2) 3.93 -0.000960 0.86 4.79 89. D(H 17,C 5,C 4,H 16) -180.00 -0.000017 0.18 -179.82 90. D(H 17,C 5,C 4,C 3) 0.00 -0.000238 -0.04 -0.04 91. D(C 6,C 5,C 4,H 16) 0.00 0.000179 0.07 0.07 92. D(C 6,C 5,C 4,C 3) -180.00 -0.000043 -0.15 -180.15 93. D(H 18,C 6,C 5,H 17) 180.00 0.000062 -0.03 179.97 94. D(H 18,C 6,C 5,C 4) 0.00 -0.000141 0.08 0.08 95. D(C 7,C 6,C 5,H 17) -0.00 0.000085 -0.04 -0.05 96. D(C 7,C 6,C 5,C 4) 180.00 -0.000118 0.07 180.07 97. D(H 19,C 7,C 6,C 5) 0.00 -0.000029 0.02 0.02 98. D(H 20,C 7,C 6,H 18) -0.00 0.000004 -0.00 -0.00 99. D(H 20,C 7,C 6,C 5) -180.00 -0.000020 0.01 -179.99 100. D(H 19,C 7,C 6,H 18) 180.00 -0.000006 0.00 180.00 101. D(H 21,C 8,C 3,H 15) 139.49 0.000241 0.17 139.67 102. D(H 21,C 8,C 3,C 4) 20.84 -0.007616 2.27 23.11 103. D(H 21,C 8,C 3,C 2) -104.50 0.005098 -0.75 -105.25 104. D(C 9,C 8,C 3,H 15) -98.17 -0.001726 0.76 -97.41 105. D(C 9,C 8,C 3,C 4) 143.17 -0.009583 2.85 146.03 106. D(C 9,C 8,C 3,C 2) 17.84 0.003131 -0.17 17.67 107. D(H 23,C 9,C 8,H 21) -42.30 -0.000715 -0.03 -42.33 108. D(H 23,C 9,C 8,C 3) -165.02 0.002351 -0.82 -165.84 109. D(C 0,C 9,C 8,H 22) -108.78 0.003794 -1.52 -110.30 110. D(C 0,C 9,C 8,H 21) 137.70 -0.000141 -0.43 137.26 111. D(C 0,C 9,C 8,C 3) 14.98 0.002925 -1.22 13.76 112. D(H 23,C 9,C 0,H 10) -0.00 0.000642 -0.16 -0.16 113. D(H 23,C 9,C 0,C 1) 180.00 0.001504 -0.74 179.26 114. D(C 8,C 9,C 0,H 10) 180.00 0.000075 0.24 180.24 115. D(C 8,C 9,C 0,C 1) -0.00 0.000937 -0.34 -0.34 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.370 %) Internal coordinates : 0.000 s ( 0.390 %) B/P matrices and projection : 0.001 s (17.556 %) Hessian update/contruction : 0.000 s ( 5.934 %) Making the step : 0.001 s (26.961 %) Converting the step to Cartesian: 0.000 s ( 1.930 %) Storing new data : 0.000 s ( 0.513 %) Checking convergence : 0.000 s ( 0.411 %) Final printing : 0.002 s (45.934 %) Total time : 0.005 s Time for energy+gradient : 5.872 s Time for complete geometry iter : 6.481 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.119629 0.162328 0.079116 C -2.311887 0.958716 -0.934180 C -0.847518 0.928722 -0.410804 C -0.333552 -0.502036 -0.625547 C 1.130854 -0.705222 -0.301053 C 1.948033 0.233503 0.232314 C 3.356364 -0.013763 0.530491 C 4.137854 0.955655 1.065900 C -1.228207 -1.490791 0.138767 C -2.566529 -0.970477 0.550150 H -4.107098 0.513165 0.411369 H -2.644731 2.010230 -0.996736 H -2.340989 0.422423 -1.898532 H -0.899797 1.150111 0.674846 H -0.225677 1.672617 -0.947567 H -0.430611 -0.693090 -1.722549 H 1.535827 -1.701093 -0.521971 H 1.522261 1.220015 0.447792 H 3.760763 -1.010449 0.306402 H 3.666315 1.925126 1.262770 H 5.193026 0.752176 1.283008 H -0.693559 -1.849912 1.051063 H -1.365816 -2.418434 -0.471946 H -3.135696 -1.549520 1.293552 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.895244 0.306756 0.149508 1 C 6.0000 0 12.011 -4.368833 1.811711 -1.765345 2 C 6.0000 0 12.011 -1.601576 1.755030 -0.776306 3 C 6.0000 0 12.011 -0.630321 -0.948710 -1.182113 4 C 6.0000 0 12.011 2.137005 -1.332677 -0.568907 5 C 6.0000 0 12.011 3.681248 0.441257 0.439010 6 C 6.0000 0 12.011 6.342608 -0.026007 1.002482 7 C 6.0000 0 12.011 7.819411 1.805926 2.014259 8 C 6.0000 0 12.011 -2.320976 -2.817188 0.262231 9 C 6.0000 0 12.011 -4.850038 -1.833937 1.039634 10 H 1.0000 0 1.008 -7.761290 0.969740 0.777375 11 H 1.0000 0 1.008 -4.997818 3.798783 -1.883558 12 H 1.0000 0 1.008 -4.423829 0.798263 -3.587706 13 H 1.0000 0 1.008 -1.700370 2.173395 1.275274 14 H 1.0000 0 1.008 -0.426468 3.160788 -1.790642 15 H 1.0000 0 1.008 -0.813738 -1.309750 -3.255146 16 H 1.0000 0 1.008 2.902293 -3.214600 -0.986382 17 H 1.0000 0 1.008 2.876656 2.305494 0.846205 18 H 1.0000 0 1.008 7.106813 -1.909472 0.579016 19 H 1.0000 0 1.008 6.928331 3.637961 2.386290 20 H 1.0000 0 1.008 9.813397 1.421407 2.424534 21 H 1.0000 0 1.008 -1.310636 -3.495827 1.986221 22 H 1.0000 0 1.008 -2.581018 -4.570178 -0.891849 23 H 1.0000 0 1.008 -5.925607 -2.928168 2.444458 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.521003339196 0.00000000 0.00000000 C 2 1 0 1.555377516596 105.40938828 0.00000000 C 3 2 1 1.535364303832 106.62290068 71.50861333 C 4 3 2 1.513626725366 114.76983199 174.29548770 C 5 4 3 1.354055682653 125.11796526 4.78606332 C 6 5 4 1.460632228300 123.02093393 179.85070843 C 7 6 5 1.355418774672 121.02983699 180.06643565 C 4 3 2 1.536952375340 109.57739689 300.93844586 C 1 2 3 1.345749297835 117.10751443 318.43123119 H 1 2 3 1.099351269725 120.74791527 137.85145829 H 2 1 3 1.104707477984 112.09230157 241.88026827 H 2 1 3 1.103826128050 108.27843286 115.40807102 H 3 2 1 1.109225771148 106.32709363 314.39621089 H 3 2 1 1.108232758261 110.63144076 193.17226125 H 4 3 2 1.117736282101 105.51470846 58.29508993 H 5 4 3 1.097527433830 115.82604951 184.57345397 H 6 5 4 1.095864100106 117.84402407 359.96089836 H 7 6 5 1.098698755287 117.82834175 0.07996163 H 8 7 6 1.095892725389 117.10268470 0.00000000 H 8 7 6 1.096324662575 120.02684910 180.01143814 H 9 4 3 1.116736914659 109.53895517 254.74628401 H 9 4 3 1.119118706132 109.47842991 141.57229683 H 10 1 2 1.100857077965 117.81586013 179.25647260 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.874279759860 0.00000000 0.00000000 C 2 1 0 2.939237541226 105.40938828 0.00000000 C 3 2 1 2.901418050041 106.62290068 71.50861333 C 4 3 2 2.860339979925 114.76983199 174.29548770 C 5 4 3 2.558794410293 125.11796526 4.78606332 C 6 5 4 2.760194893866 123.02093393 179.85070843 C 7 6 5 2.561370280905 121.02983699 180.06643565 C 4 3 2 2.904419070273 109.57739689 300.93844586 C 1 2 3 2.543097617825 117.10751443 318.43123119 H 1 2 3 2.077472824760 120.74791527 137.85145829 H 2 1 3 2.087594591485 112.09230157 241.88026827 H 2 1 3 2.085929081481 108.27843286 115.40807102 H 3 2 1 2.096132928158 106.32709363 314.39621089 H 3 2 1 2.094256405753 110.63144076 193.17226125 H 4 3 2 2.112215463118 105.51470846 58.29508993 H 5 4 3 2.074026274404 115.82604951 184.57345397 H 6 5 4 2.070883029196 117.84402407 359.96089836 H 7 6 5 2.076239751173 117.82834175 0.07996163 H 8 7 6 2.070937123142 117.10268470 0.00000000 H 8 7 6 2.071753366131 120.02684910 180.01143814 H 9 4 3 2.110326932346 109.53895517 254.74628401 H 9 4 3 2.114827865937 109.47842991 141.57229683 H 10 1 2 2.080318389943 117.81586013 179.25647260 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4653 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11635 la=0 lb=0: 1548 shell pairs la=1 lb=0: 1753 shell pairs la=1 lb=1: 522 shell pairs la=2 lb=0: 498 shell pairs la=2 lb=1: 288 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.56 MB left = 4086.44 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 488.809507008974 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.034e-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 ... 104700 Total number of batches ... 1647 Average number of points per batch ... 63 Average number of grid points per atom ... 4362 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.5 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 -388.6061686925655749 0.00e+00 1.69e-03 1.54e-02 2.84e-02 0.700 0.2 2 -388.6088303758268694 -2.66e-03 1.47e-03 1.29e-02 2.17e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6108099914714558 -1.98e-03 1.09e-03 9.15e-03 1.56e-02 0.700 0.1 4 -388.6121955002241748 -1.39e-03 2.66e-03 2.23e-02 1.10e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6154533912625766 -3.26e-03 1.12e-04 6.71e-04 4.82e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6154561944692887 -2.80e-06 1.00e-04 6.39e-04 1.13e-04 0.1 7 -388.6154553389210378 8.56e-07 5.91e-05 4.89e-04 1.62e-04 0.1 8 -388.6154571593069704 -1.82e-06 4.40e-05 4.30e-04 1.08e-04 0.1 9 -388.6154565683993951 5.91e-07 3.12e-05 2.87e-04 2.31e-04 0.1 10 -388.6154572907223610 -7.22e-07 1.30e-05 1.48e-04 2.03e-05 0.1 11 -388.6154572432668601 4.75e-08 8.84e-06 1.09e-04 4.54e-05 0.1 12 -388.6154572998555068 -5.66e-08 3.45e-06 2.72e-05 4.49e-06 0.1 13 -388.6154572953504385 4.51e-09 2.20e-06 1.54e-05 9.75e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61545729931629 Eh -10574.76420 eV Components: Nuclear Repulsion : 488.80950700897381 Eh 13301.18290 eV Electronic Energy : -877.42496430829010 Eh -23875.94711 eV One Electron Energy: -1491.80287587352814 Eh -40594.02001 eV Two Electron Energy: 614.37791156523804 Eh 16718.07290 eV Virial components: Potential Energy : -772.63462015382629 Eh -21024.45688 eV Kinetic Energy : 384.01916285451000 Eh 10449.69267 eV Virial Ratio : 2.01196891949516 DFT components: N(Alpha) : 37.000048538458 electrons N(Beta) : 37.000048538458 electrons N(Total) : 74.000097076916 electrons E(X) : -56.343569544354 Eh E(C) : -2.430393266923 Eh E(XC) : -58.773962811277 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.5051e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5372e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1997e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.8201e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.7513e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6817e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023357176 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.638814475684 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000429392 0.000095934 0.000071958 2 C : -0.000266665 0.000292756 -0.000202372 3 C : -0.000061670 0.000335412 -0.000091980 4 C : 0.000033160 -0.000115402 -0.000169452 5 C : 0.000287102 -0.000220167 -0.000125652 6 C : 0.000361707 0.000072744 0.000044000 7 C : 0.000328705 -0.000014265 0.000070335 8 C : 0.000289045 0.000145577 0.000126350 9 C : -0.000109905 -0.000410724 0.000084270 10 C : -0.000363683 -0.000222458 0.000210051 11 H : -0.000119263 0.000024659 0.000031422 12 H : -0.000065337 0.000101016 -0.000041992 13 H : -0.000078679 0.000069877 -0.000074061 14 H : -0.000050324 0.000091791 0.000016829 15 H : -0.000006951 0.000132913 -0.000067311 16 H : 0.000037441 -0.000040650 -0.000094153 17 H : 0.000074965 -0.000079968 -0.000035278 18 H : 0.000091726 0.000045456 0.000027553 19 H : 0.000074354 -0.000009464 0.000015160 20 H : 0.000071808 0.000035138 0.000032132 21 H : 0.000053774 0.000017343 0.000021310 22 H : -0.000031485 -0.000127327 0.000073313 23 H : -0.000032937 -0.000152950 -0.000000675 24 H : -0.000087496 -0.000067242 0.000078243 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 ... 0.0013029255 RMS gradient ... 0.0001535512 MAX gradient ... 0.0004293918 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.005840291 -0.000496562 0.012515885 2 C : -0.006614294 -0.001646284 -0.024998221 3 C : 0.009116704 0.005029912 0.011133155 4 C : -0.012343978 -0.011538145 0.003886983 5 C : 0.009728546 -0.005146253 -0.000264766 6 C : -0.004037696 0.014857603 0.003502251 7 C : 0.006998956 -0.014377027 -0.002905192 8 C : 0.003200563 0.012796822 0.005148584 9 C : -0.001889635 0.017016679 -0.004479359 10 C : 0.013109696 -0.000417981 -0.005790383 11 H : 0.001577408 0.000797036 -0.000537680 12 H : 0.004893365 0.000737719 0.006409412 13 H : 0.003424080 -0.007575628 0.008632716 14 H : -0.006195690 -0.005063991 0.000716926 15 H : -0.002036137 0.000523708 -0.001772401 16 H : 0.001130609 0.001982926 -0.001468372 17 H : -0.002204268 0.005229003 0.000722225 18 H : -0.002683825 -0.005532709 -0.002550778 19 H : -0.000798035 0.003106636 0.000826797 20 H : -0.005463629 -0.005867251 -0.003431288 21 H : -0.002573506 -0.005346363 -0.002510232 22 H : 0.001062628 -0.001237200 0.000884243 23 H : -0.000248391 -0.001419442 -0.002086899 24 H : -0.001313182 0.003586793 -0.001583604 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0002204175 0.0003745999 -0.0005825027 Norm of the Cartesian gradient ... 0.0572180242 RMS gradient ... 0.0067432088 MAX gradient ... 0.0249982210 ------- TIMINGS ------- Total SCF gradient time .... 0.656 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.025 sec ( 3.8%) RI-J Coulomb gradient .... 0.138 sec ( 21.1%) XC gradient .... 0.461 sec ( 70.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.638814476 Eh Current gradient norm .... 0.057218024 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 .... 0.933100976 Lowest eigenvalues of augmented Hessian: -0.009778746 0.013791967 0.016000582 0.016154935 0.023469628 Length of the computed step .... 0.385397167 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.012785 iter: 5 x= -0.014480 g= 10.893392 f(x)= 0.094086 iter: 10 x= -0.021952 g= 3.055701 f(x)= 0.000000 The output lambda is .... -0.021952 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0279751442 Transforming coordinates: Iter 0: RMS(Cart)= 0.0657458690 RMS(Int)= 0.8284881196 Iter 5: RMS(Cart)= 0.0000000237 RMS(Int)= 0.0000000204 done Storing new coordinates .... done The predicted energy change is .... -0.005177674 Previously predicted energy change .... -0.017407510 Actually observed energy change .... -0.018451951 Ratio of predicted to observed change .... 1.059999465 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0184519509 0.0000050000 NO RMS gradient 0.0035410373 0.0001000000 NO MAX gradient 0.0147697499 0.0003000000 NO RMS step 0.0279751442 0.0020000000 NO MAX step 0.1025380855 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0237 Max(Angles) 3.40 Max(Dihed) 5.87 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) 1.5210 0.000540 0.0001 1.5211 2. B(C 2,C 1) 1.5554 0.000374 -0.0003 1.5551 3. B(C 3,C 2) 1.5354 -0.002056 0.0046 1.5400 4. B(C 4,C 3) 1.5136 0.001814 -0.0029 1.5107 5. B(C 5,C 4) 1.3541 -0.004210 0.0047 1.3587 6. B(C 6,C 5) 1.4606 0.002359 -0.0035 1.4572 7. B(C 7,C 6) 1.3554 -0.001954 0.0023 1.3578 8. B(C 8,C 3) 1.5370 -0.014770 0.0237 1.5607 9. B(C 9,C 8) 1.4937 -0.008063 0.0114 1.5051 10. B(C 9,C 0) 1.3457 -0.005482 0.0055 1.3513 11. B(H 10,C 0) 1.0994 -0.001327 0.0025 1.1019 12. B(H 11,C 1) 1.1047 -0.001139 0.0022 1.1069 13. B(H 12,C 1) 1.1038 -0.003945 0.0076 1.1114 14. B(H 13,C 2) 1.1092 -0.000020 0.0002 1.1094 15. B(H 14,C 2) 1.1082 0.000067 -0.0001 1.1081 16. B(H 15,C 3) 1.1177 0.001004 -0.0021 1.1156 17. B(H 16,C 4) 1.0975 -0.005704 0.0102 1.1077 18. B(H 17,C 5) 1.0959 -0.004436 0.0084 1.1042 19. B(H 18,C 6) 1.0987 -0.003287 0.0061 1.1048 20. B(H 19,C 7) 1.0959 -0.003447 0.0063 1.1022 21. B(H 20,C 7) 1.0963 -0.001985 0.0037 1.1000 22. B(H 21,C 8) 1.1167 0.001631 -0.0035 1.1133 23. B(H 22,C 8) 1.1191 0.002346 -0.0051 1.1141 24. B(H 23,C 9) 1.1009 -0.002277 0.0042 1.1051 25. A(C 9,C 0,H 10) 122.14 0.004262 -1.10 121.04 26. A(C 1,C 0,H 10) 120.75 0.002021 -0.70 120.04 27. A(C 1,C 0,C 9) 117.11 -0.006280 1.81 118.91 28. A(C 0,C 1,C 2) 105.41 -0.002132 2.09 107.50 29. A(H 11,C 1,H 12) 113.89 0.007280 -3.40 110.49 30. A(C 0,C 1,H 11) 112.09 -0.000461 0.06 112.15 31. A(C 0,C 1,H 12) 108.28 0.000158 0.03 108.31 32. A(C 2,C 1,H 12) 108.02 -0.001383 0.27 108.30 33. A(C 2,C 1,H 11) 108.73 -0.004228 1.59 110.32 34. A(H 13,C 2,H 14) 111.50 0.001534 -1.18 110.32 35. A(C 3,C 2,H 14) 111.71 0.001850 -0.76 110.95 36. A(C 1,C 2,H 14) 110.63 -0.002106 0.68 111.31 37. A(C 1,C 2,C 3) 106.62 -0.002482 1.41 108.03 38. A(C 3,C 2,H 13) 109.80 0.002755 -0.75 109.04 39. A(C 1,C 2,H 13) 106.33 -0.001899 0.89 107.22 40. A(C 2,C 3,C 4) 114.77 -0.001918 0.39 115.16 41. A(C 2,C 3,H 15) 105.51 -0.000572 0.42 105.93 42. A(C 8,C 3,H 15) 109.12 0.002546 -0.88 108.24 43. A(C 4,C 3,C 8) 111.73 0.002286 -0.91 110.82 44. A(C 2,C 3,C 8) 109.58 -0.001549 1.00 110.57 45. A(C 4,C 3,H 15) 105.75 -0.000647 -0.04 105.71 46. A(C 5,C 4,H 16) 119.06 0.003458 -0.65 118.41 47. A(C 3,C 4,H 16) 115.83 0.003019 -0.60 115.23 48. A(C 3,C 4,C 5) 125.12 -0.006477 1.24 126.36 49. A(C 6,C 5,H 17) 119.13 0.006809 -1.44 117.70 50. A(C 4,C 5,H 17) 117.84 -0.003467 0.78 118.62 51. A(C 4,C 5,C 6) 123.02 -0.003342 0.66 123.68 52. A(C 5,C 6,H 18) 117.83 0.006024 -1.19 116.63 53. A(C 5,C 6,C 7) 121.03 -0.011087 2.12 123.15 54. A(C 7,C 6,H 18) 121.14 0.005064 -0.93 120.22 55. A(H 19,C 7,H 20) 122.87 0.009754 -2.29 120.58 56. A(C 6,C 7,H 20) 120.03 -0.002925 0.74 120.77 57. A(C 6,C 7,H 19) 117.10 -0.006829 1.55 118.65 58. A(H 21,C 8,H 22) 103.78 0.000355 -0.16 103.61 59. A(C 3,C 8,C 9) 115.75 0.002328 -0.18 115.56 60. A(C 9,C 8,H 22) 109.20 0.000037 -0.13 109.07 61. A(C 3,C 8,H 22) 109.48 -0.000479 -0.05 109.43 62. A(C 9,C 8,H 21) 108.42 -0.000724 0.20 108.62 63. A(C 3,C 8,H 21) 109.54 -0.001726 0.32 109.86 64. A(C 0,C 9,C 8) 124.41 0.003976 -0.42 123.99 65. A(C 8,C 9,H 23) 117.78 0.001589 -0.55 117.22 66. A(C 0,C 9,H 23) 117.82 -0.005563 0.97 118.79 67. D(H 11,C 1,C 0,C 9) -159.69 0.003077 0.45 -159.24 68. D(H 12,C 1,C 0,C 9) 73.84 -0.006121 4.88 78.72 69. D(C 2,C 1,C 0,C 9) -41.57 -0.003545 3.54 -38.03 70. D(H 11,C 1,C 0,H 10) 19.73 0.003470 -0.50 19.23 71. D(C 2,C 1,C 0,H 10) 137.85 -0.003152 2.59 140.44 72. D(C 3,C 2,C 1,H 11) -168.13 0.000881 -2.68 -170.81 73. D(H 13,C 2,C 1,H 12) -161.19 0.005254 -5.87 -167.06 74. D(H 13,C 2,C 1,C 0) -45.60 0.003747 -4.73 -50.33 75. D(C 3,C 2,C 1,H 12) -44.07 0.006302 -5.67 -49.74 76. D(C 3,C 2,C 1,C 0) 71.51 0.004795 -4.52 66.99 77. D(H 13,C 2,C 1,H 11) 74.75 -0.000168 -2.89 71.87 78. D(C 4,C 3,C 2,H 14) 53.32 0.000911 0.52 53.84 79. D(C 8,C 3,C 2,C 1) -59.06 -0.001898 1.70 -57.37 80. D(C 4,C 3,C 2,C 1) 174.30 -0.002183 1.81 176.11 81. D(C 4,C 3,C 2,H 13) -70.92 -0.004372 3.25 -67.66 82. D(C 8,C 3,C 2,H 14) 179.96 0.001195 0.41 180.37 83. D(C 8,C 3,C 2,H 13) 55.73 -0.004088 3.14 58.86 84. D(H 16,C 4,C 3,C 8) 59.04 0.001360 -0.98 58.06 85. D(H 16,C 4,C 3,C 2) -175.43 -0.000391 -0.04 -175.47 86. D(C 5,C 4,C 3,H 15) 120.65 -0.002319 0.74 121.39 87. D(C 5,C 4,C 3,C 8) -120.74 0.001583 -0.88 -121.62 88. D(C 5,C 4,C 3,C 2) 4.79 -0.000168 0.06 4.85 89. D(H 17,C 5,C 4,H 16) -179.82 0.000129 -0.01 -179.83 90. D(H 17,C 5,C 4,C 3) -0.04 -0.000102 -0.11 -0.15 91. D(C 6,C 5,C 4,H 16) 0.07 0.000133 0.06 0.13 92. D(C 6,C 5,C 4,C 3) 179.85 -0.000098 -0.05 179.80 93. D(H 18,C 6,C 5,H 17) 179.97 -0.000002 0.02 179.99 94. D(H 18,C 6,C 5,C 4) 0.08 0.000005 -0.05 0.03 95. D(C 7,C 6,C 5,H 17) -0.05 -0.000014 0.04 -0.00 96. D(C 7,C 6,C 5,C 4) -179.93 -0.000008 -0.02 -179.96 97. D(H 19,C 7,C 6,C 5) 0.02 0.000013 -0.03 -0.01 98. D(H 20,C 7,C 6,H 18) -0.00 0.000013 -0.01 -0.02 99. D(H 20,C 7,C 6,C 5) -179.99 0.000026 -0.04 -180.03 100. D(H 19,C 7,C 6,H 18) -180.00 0.000000 0.00 -180.00 101. D(H 21,C 8,C 3,H 15) 139.67 0.000265 0.43 140.11 102. D(H 21,C 8,C 3,C 4) 23.09 -0.001859 1.63 24.72 103. D(H 21,C 8,C 3,C 2) -105.25 0.000144 1.01 -104.24 104. D(C 9,C 8,C 3,H 15) -97.41 -0.000377 0.82 -96.59 105. D(C 9,C 8,C 3,C 4) 146.01 -0.002501 2.01 148.02 106. D(C 9,C 8,C 3,C 2) 17.66 -0.000498 1.40 19.06 107. D(H 23,C 9,C 8,H 21) -42.33 0.000729 -1.35 -43.69 108. D(H 23,C 9,C 8,C 3) -165.84 0.001918 -1.81 -167.65 109. D(C 0,C 9,C 8,H 22) -110.30 0.001249 -1.89 -112.19 110. D(C 0,C 9,C 8,H 21) 137.25 0.001187 -1.74 135.52 111. D(C 0,C 9,C 8,C 3) 13.75 0.002376 -2.19 11.56 112. D(H 23,C 9,C 0,H 10) -0.16 0.001015 -0.28 -0.43 113. D(H 23,C 9,C 0,C 1) 179.26 0.001399 -1.25 178.01 114. D(C 8,C 9,C 0,H 10) -179.74 0.000530 0.10 -179.64 115. D(C 8,C 9,C 0,C 1) -0.33 0.000914 -0.86 -1.20 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.435 %) Internal coordinates : 0.000 s ( 0.652 %) B/P matrices and projection : 0.001 s (30.605 %) Hessian update/contruction : 0.000 s ( 8.548 %) Making the step : 0.001 s (46.070 %) Converting the step to Cartesian: 0.000 s ( 2.934 %) Storing new data : 0.000 s ( 0.652 %) Checking convergence : 0.000 s ( 0.761 %) Final printing : 0.000 s ( 9.272 %) Total time : 0.003 s Time for energy+gradient : 5.283 s Time for complete geometry iter : 5.876 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.149937 0.124961 0.049433 C -2.342618 0.978612 -0.916652 C -0.864506 0.948697 -0.435610 C -0.336569 -0.486211 -0.620588 C 1.123733 -0.681901 -0.286792 C 1.962469 0.250334 0.236331 C 3.364710 -0.004069 0.540243 C 4.193267 0.935535 1.063815 C -1.225838 -1.502214 0.162324 C -2.597538 -1.008181 0.536330 H -4.156688 0.446328 0.361454 H -2.712693 2.020985 -0.958477 H -2.391291 0.508212 -1.922428 H -0.865423 1.197508 0.645506 H -0.242483 1.674927 -0.995637 H -0.429009 -0.708720 -1.709869 H 1.523758 -1.693984 -0.493444 H 1.566669 1.259560 0.446433 H 3.742155 -1.019546 0.323418 H 3.789647 1.940250 1.270120 H 5.246178 0.700500 1.278674 H -0.701070 -1.830098 1.087784 H -1.325505 -2.440899 -0.429346 H -3.171416 -1.610588 1.263635 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.952518 0.236143 0.093415 1 C 6.0000 0 12.011 -4.426906 1.849308 -1.732222 2 C 6.0000 0 12.011 -1.633680 1.792777 -0.823184 3 C 6.0000 0 12.011 -0.636023 -0.918805 -1.172742 4 C 6.0000 0 12.011 2.123547 -1.288607 -0.541958 5 C 6.0000 0 12.011 3.708529 0.473062 0.446601 6 C 6.0000 0 12.011 6.358380 -0.007689 1.020910 7 C 6.0000 0 12.011 7.924126 1.767906 2.010319 8 C 6.0000 0 12.011 -2.316498 -2.838774 0.306748 9 C 6.0000 0 12.011 -4.908636 -1.905185 1.013516 10 H 1.0000 0 1.008 -7.855001 0.843438 0.683048 11 H 1.0000 0 1.008 -5.126246 3.819109 -1.811258 12 H 1.0000 0 1.008 -4.518886 0.960381 -3.632863 13 H 1.0000 0 1.008 -1.635412 2.262962 1.219829 14 H 1.0000 0 1.008 -0.458226 3.165153 -1.881481 15 H 1.0000 0 1.008 -0.810710 -1.339286 -3.231185 16 H 1.0000 0 1.008 2.879485 -3.201166 -0.932474 17 H 1.0000 0 1.008 2.960575 2.380223 0.843637 18 H 1.0000 0 1.008 7.071648 -1.926662 0.611172 19 H 1.0000 0 1.008 7.161394 3.666541 2.400179 20 H 1.0000 0 1.008 9.913840 1.323753 2.416344 21 H 1.0000 0 1.008 -1.324830 -3.458385 2.055613 22 H 1.0000 0 1.008 -2.504842 -4.612631 -0.811347 23 H 1.0000 0 1.008 -5.993109 -3.043569 2.387925 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.521119550272 0.00000000 0.00000000 C 2 1 0 1.554705807796 107.29450564 0.00000000 C 3 2 1 1.540095523930 107.85875497 66.95000939 C 4 3 2 1.510693712718 115.18305242 176.13235992 C 5 4 3 1.358748893354 126.36226319 4.82852581 C 6 5 4 1.457175694505 123.67821872 179.80460750 C 7 6 5 1.357752335630 123.15064964 180.04265159 C 4 3 2 1.560773903450 110.54488241 302.70610974 C 1 2 3 1.351378369282 118.84555817 322.07078040 H 1 2 3 1.101898656255 120.07158241 140.51079531 H 2 1 3 1.106909054510 112.02639775 238.75029057 H 2 1 3 1.111409491811 108.29934712 116.66658256 H 3 2 1 1.109377844927 107.24313275 309.63087176 H 3 2 1 1.108130344932 111.38865306 188.92539560 H 4 3 2 1.115611382229 105.94397483 59.73283252 H 5 4 3 1.107716769503 115.22741001 184.51285914 H 6 5 4 1.104236525922 118.62407980 359.84882029 H 7 6 5 1.104839779306 116.63367872 0.02883773 H 8 7 6 1.102235387948 118.65385585 0.00000000 H 8 7 6 1.100012598334 120.76839155 179.96926858 H 9 4 3 1.113267881973 109.88580670 255.74846484 H 9 4 3 1.114062972693 109.45418638 142.58411222 H 10 1 2 1.105080913432 118.81239454 178.01704092 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.874499366968 0.00000000 0.00000000 C 2 1 0 2.937968195552 107.29450564 0.00000000 C 3 2 1 2.910358760305 107.85875497 66.95000939 C 4 3 2 2.854797389274 115.18305242 176.13235992 C 5 4 3 2.567663293209 126.36226319 4.82852581 C 6 5 4 2.753662991620 123.67821872 179.80460750 C 7 6 5 2.565780072033 123.15064964 180.04265159 C 4 3 2 2.949435234491 110.54488241 302.70610974 C 1 2 3 2.553735021249 118.84555817 322.07078040 H 1 2 3 2.082286687659 120.07158241 140.51079531 H 2 1 3 2.091754968181 112.02639775 238.75029057 H 2 1 3 2.100259562163 108.29934712 116.66658256 H 3 2 1 2.096420305953 107.24313275 309.63087176 H 3 2 1 2.094062872610 111.38865306 188.92539560 H 4 3 2 2.108199984298 105.94397483 59.73283252 H 5 4 3 2.093281328312 115.22741001 184.51285914 H 6 5 4 2.086704621065 118.62407980 359.84882029 H 7 6 5 2.087844604750 116.63367872 0.02883773 H 8 7 6 2.082923018337 118.65385585 0.00000000 H 8 7 6 2.078722554715 120.76839155 179.96926858 H 9 4 3 2.103771410620 109.88580670 255.74846484 H 9 4 3 2.105273914332 109.45418638 142.58411222 H 10 1 2 2.088300282211 118.81239454 178.01704092 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4630 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11561 la=0 lb=0: 1538 shell pairs la=1 lb=0: 1749 shell pairs la=1 lb=1: 517 shell pairs la=2 lb=0: 498 shell pairs la=2 lb=1: 284 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.53 MB left = 4086.47 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.785757220921 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.343e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104769 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4365 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6180663148545591 0.00e+00 8.31e-04 4.98e-03 1.74e-02 0.700 0.1 2 -388.6191210681054145 -1.05e-03 7.51e-04 4.48e-03 1.33e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6199260597984448 -8.05e-04 5.76e-04 3.35e-03 9.63e-03 0.700 0.1 4 -388.6204950948425676 -5.69e-04 1.41e-03 8.01e-03 6.82e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6218308724794497 -1.34e-03 5.51e-05 3.57e-04 1.84e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6218318014285842 -9.29e-07 5.10e-05 3.04e-04 9.87e-05 0.1 7 -388.6218318697362974 -6.83e-08 2.35e-05 2.01e-04 6.25e-05 0.1 8 -388.6218321096500858 -2.40e-07 1.48e-05 1.44e-04 3.26e-05 0.1 9 -388.6218320739336605 3.57e-08 9.46e-06 1.05e-04 8.36e-05 0.1 10 -388.6218321286343098 -5.47e-08 6.16e-06 3.45e-05 1.02e-05 0.1 11 -388.6218321278508938 7.83e-10 2.61e-06 1.60e-05 7.41e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62183212996786 Eh -10574.93767 eV Components: Nuclear Repulsion : 485.78575722092069 Eh 13218.90249 eV Electronic Energy : -874.40758935088854 Eh -23793.84016 eV One Electron Energy: -1485.77939658126525 Eh -40430.11281 eV Two Electron Energy: 611.37180723037670 Eh 16636.27265 eV Virial components: Potential Energy : -772.47372093642139 Eh -21020.07859 eV Kinetic Energy : 383.85188880645359 Eh 10445.14092 eV Virial Ratio : 2.01242652039136 DFT components: N(Alpha) : 37.000063596424 electrons N(Beta) : 37.000063596424 electrons N(Total) : 74.000127192848 electrons E(X) : -56.305738228063 Eh E(C) : -2.426622926531 Eh E(XC) : -58.732361154594 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.8342e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6032e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6139e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8402e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.4061e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7868e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023152159 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.644984289231 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000433695 0.000087054 0.000064777 2 C : -0.000268697 0.000299265 -0.000198358 3 C : -0.000056005 0.000343394 -0.000099323 4 C : 0.000039350 -0.000112790 -0.000165429 5 C : 0.000281462 -0.000210881 -0.000120792 6 C : 0.000353498 0.000073335 0.000043822 7 C : 0.000321993 -0.000014563 0.000069668 8 C : 0.000288980 0.000138933 0.000122460 9 C : -0.000100630 -0.000414956 0.000092305 10 C : -0.000363815 -0.000235302 0.000209121 11 H : -0.000118417 0.000021602 0.000029279 12 H : -0.000064883 0.000099338 -0.000038836 13 H : -0.000077496 0.000072088 -0.000076509 14 H : -0.000044190 0.000098814 0.000017661 15 H : -0.000007410 0.000130705 -0.000068500 16 H : 0.000038577 -0.000040850 -0.000093755 17 H : 0.000072888 -0.000077782 -0.000033895 18 H : 0.000088381 0.000046148 0.000027580 19 H : 0.000073865 -0.000009369 0.000015309 20 H : 0.000069221 0.000034419 0.000030687 21 H : 0.000054207 0.000016212 0.000020904 22 H : -0.000030993 -0.000125541 0.000076232 23 H : -0.000030926 -0.000151704 0.000000802 24 H : -0.000085265 -0.000067568 0.000074791 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 ... 0.0013000745 RMS gradient ... 0.0001532152 MAX gradient ... 0.0004336951 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.006753769 0.001641672 0.005771518 2 C : -0.006088816 0.003030406 -0.014589829 3 C : 0.008724532 0.007615460 0.006103285 4 C : -0.004238848 -0.005094263 -0.000740883 5 C : 0.002359502 -0.001821896 -0.000809065 6 C : 0.001569134 0.006375005 0.002233373 7 C : 0.000942968 -0.006865938 -0.001957657 8 C : 0.004986903 0.007602121 0.003772876 9 C : -0.000690332 0.004358856 -0.001499115 10 C : 0.006229097 -0.003403171 -0.000999488 11 H : 0.000404734 0.000852890 0.000411077 12 H : 0.002335694 0.000748626 0.002636093 13 H : 0.001887184 -0.006497430 0.003678912 14 H : -0.003679989 -0.004435204 0.000326614 15 H : -0.000783832 0.000051504 -0.000687247 16 H : 0.001650080 0.001638224 -0.000195649 17 H : -0.000054764 -0.000506789 -0.000517923 18 H : -0.002213783 -0.000366690 -0.000669604 19 H : -0.000256546 -0.000076009 -0.000099620 20 H : -0.004341733 -0.001153127 -0.001559159 21 H : -0.000148435 -0.003322202 -0.001091554 22 H : -0.000223051 -0.001675175 -0.000742187 23 H : -0.000114104 0.000144403 0.000284566 24 H : -0.001501825 0.001158725 0.000940666 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000443328 0.0001903138 -0.0005539295 Norm of the Cartesian gradient ... 0.0315945884 RMS gradient ... 0.0037234580 MAX gradient ... 0.0145898288 ------- TIMINGS ------- Total SCF gradient time .... 0.808 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.045 sec ( 5.6%) RI-J Coulomb gradient .... 0.210 sec ( 26.0%) XC gradient .... 0.526 sec ( 65.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.644984289 Eh Current gradient norm .... 0.031594588 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 .... 0.920870207 Lowest eigenvalues of augmented Hessian: -0.005395651 0.013791321 0.015951274 0.016154931 0.022222079 Length of the computed step .... 0.423370508 The final length of the internal step .... 0.423370508 Converting the step to Cartesian space: Initial RMS(Int)= 0.0394795035 Transforming coordinates: Iter 0: RMS(Cart)= 0.0769180119 RMS(Int)= 0.5871826577 Iter 5: RMS(Cart)= 0.0000002061 RMS(Int)= 0.0000001814 done Storing new coordinates .... done The predicted energy change is .... -0.003181391 Previously predicted energy change .... -0.005177674 Actually observed energy change .... -0.006169814 Ratio of predicted to observed change .... 1.191618744 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0061698135 0.0000050000 NO RMS gradient 0.0017545603 0.0001000000 NO MAX gradient 0.0057049365 0.0003000000 NO RMS step 0.0394795035 0.0020000000 NO MAX step 0.1572503845 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0116 Max(Angles) 3.76 Max(Dihed) 9.01 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) 1.5211 0.003876 -0.0066 1.5145 2. B(C 2,C 1) 1.5547 0.005252 -0.0116 1.5431 3. B(C 3,C 2) 1.5401 0.001618 -0.0005 1.5396 4. B(C 4,C 3) 1.5107 0.002605 -0.0054 1.5053 5. B(C 5,C 4) 1.3587 0.002103 -0.0003 1.3585 6. B(C 6,C 5) 1.4572 0.001601 -0.0038 1.4533 7. B(C 7,C 6) 1.3578 0.002912 -0.0024 1.3554 8. B(C 8,C 3) 1.5608 -0.001659 0.0104 1.5712 9. B(C 9,C 8) 1.5052 -0.000725 0.0037 1.5088 10. B(C 9,C 0) 1.3514 0.002380 -0.0006 1.3507 11. B(H 10,C 0) 1.1019 -0.000006 0.0009 1.1028 12. B(H 11,C 1) 1.1069 -0.000178 0.0013 1.1082 13. B(H 12,C 1) 1.1114 -0.000659 0.0042 1.1156 14. B(H 13,C 2) 1.1094 -0.000674 0.0017 1.1111 15. B(H 14,C 2) 1.1081 -0.000060 0.0001 1.1082 16. B(H 15,C 3) 1.1156 -0.000272 0.0001 1.1157 17. B(H 16,C 4) 1.1077 0.000539 0.0027 1.1104 18. B(H 17,C 5) 1.1042 0.000334 0.0018 1.1061 19. B(H 18,C 6) 1.1048 -0.000003 0.0022 1.1071 20. B(H 19,C 7) 1.1022 0.000254 0.0018 1.1040 21. B(H 20,C 7) 1.1000 0.000352 0.0006 1.1006 22. B(H 21,C 8) 1.1133 -0.000228 -0.0004 1.1129 23. B(H 22,C 8) 1.1141 -0.000261 -0.0008 1.1132 24. B(H 23,C 9) 1.1051 0.000768 -0.0002 1.1049 25. A(C 9,C 0,H 10) 121.06 0.002087 -1.19 119.88 26. A(C 1,C 0,H 10) 120.07 0.001091 -0.86 119.21 27. A(C 1,C 0,C 9) 118.85 -0.003178 2.03 120.88 28. A(C 0,C 1,C 2) 107.29 -0.000418 2.28 109.57 29. A(H 11,C 1,H 12) 110.47 0.004354 -3.76 106.71 30. A(C 0,C 1,H 11) 112.03 -0.000136 -0.44 111.59 31. A(C 0,C 1,H 12) 108.30 -0.000776 0.62 108.92 32. A(C 2,C 1,H 12) 108.27 -0.000935 0.39 108.66 33. A(C 2,C 1,H 11) 110.34 -0.002241 1.31 111.66 34. A(H 13,C 2,H 14) 110.24 0.001070 -1.59 108.65 35. A(C 3,C 2,H 14) 110.95 0.000878 -1.01 109.93 36. A(C 1,C 2,H 14) 111.39 -0.000487 0.18 111.57 37. A(C 1,C 2,C 3) 107.86 -0.001293 1.74 109.60 38. A(C 3,C 2,H 13) 109.04 0.001153 -0.25 108.79 39. A(C 1,C 2,H 13) 107.24 -0.001406 1.15 108.39 40. A(C 2,C 3,C 4) 115.18 -0.000474 0.22 115.40 41. A(C 2,C 3,H 15) 105.94 -0.000853 0.64 106.58 42. A(C 8,C 3,H 15) 108.22 0.002299 -1.22 107.01 43. A(C 4,C 3,C 8) 110.83 0.000977 -1.01 109.82 44. A(C 2,C 3,C 8) 110.54 -0.000645 1.05 111.59 45. A(C 4,C 3,H 15) 105.66 -0.001198 0.28 105.94 46. A(C 5,C 4,H 16) 118.41 0.001527 -0.61 117.80 47. A(C 3,C 4,H 16) 115.23 0.000768 -0.40 114.83 48. A(C 3,C 4,C 5) 126.36 -0.002296 1.01 127.37 49. A(C 6,C 5,H 17) 117.70 0.002888 -1.24 116.46 50. A(C 4,C 5,H 17) 118.62 -0.001951 0.79 119.42 51. A(C 4,C 5,C 6) 123.68 -0.000937 0.44 124.12 52. A(C 5,C 6,H 18) 116.63 0.001963 -0.85 115.78 53. A(C 5,C 6,C 7) 123.15 -0.004516 1.76 124.91 54. A(C 7,C 6,H 18) 120.22 0.002552 -0.90 119.31 55. A(H 19,C 7,H 20) 120.58 0.005705 -2.42 118.15 56. A(C 6,C 7,H 20) 120.77 -0.001517 0.73 121.50 57. A(C 6,C 7,H 19) 118.65 -0.004188 1.69 120.34 58. A(H 21,C 8,H 22) 103.62 -0.000467 0.19 103.81 59. A(C 3,C 8,C 9) 115.48 0.001658 -0.34 115.14 60. A(C 9,C 8,H 22) 109.09 -0.000337 -0.01 109.07 61. A(C 3,C 8,H 22) 109.45 0.000265 -0.26 109.19 62. A(C 9,C 8,H 21) 108.64 -0.000680 0.30 108.94 63. A(C 3,C 8,H 21) 109.89 -0.000673 0.19 110.07 64. A(C 0,C 9,C 8) 123.93 0.001319 -0.15 123.78 65. A(C 8,C 9,H 23) 117.25 0.001244 -0.68 116.57 66. A(C 0,C 9,H 23) 118.81 -0.002561 0.83 119.64 67. D(H 11,C 1,C 0,C 9) -159.18 0.001182 2.37 -156.81 68. D(H 12,C 1,C 0,C 9) 78.74 -0.003669 7.04 85.78 69. D(C 2,C 1,C 0,C 9) -37.93 -0.001954 5.18 -32.75 70. D(H 11,C 1,C 0,H 10) 19.26 0.001231 1.70 20.96 71. D(C 2,C 1,C 0,H 10) 140.51 -0.001905 4.50 145.01 72. D(C 3,C 2,C 1,H 11) -170.75 0.000715 -4.34 -175.09 73. D(H 13,C 2,C 1,H 12) -167.05 0.004161 -9.01 -176.06 74. D(H 13,C 2,C 1,C 0) -50.37 0.002551 -6.99 -57.36 75. D(C 3,C 2,C 1,H 12) -49.74 0.004108 -7.90 -57.64 76. D(C 3,C 2,C 1,C 0) 66.95 0.002497 -5.88 61.07 77. D(H 13,C 2,C 1,H 11) 71.93 0.000768 -5.45 66.48 78. D(C 4,C 3,C 2,H 14) 53.88 0.000159 0.81 54.69 79. D(C 8,C 3,C 2,C 1) -57.29 -0.000347 1.26 -56.04 80. D(C 4,C 3,C 2,C 1) 176.13 -0.000746 1.56 177.69 81. D(C 4,C 3,C 2,H 13) -67.72 -0.002502 3.70 -64.02 82. D(C 8,C 3,C 2,H 14) -179.54 0.000559 0.51 -179.03 83. D(C 8,C 3,C 2,H 13) 58.85 -0.002102 3.40 62.25 84. D(H 16,C 4,C 3,C 8) 58.08 0.000650 -1.26 56.83 85. D(H 16,C 4,C 3,C 2) -175.49 0.000221 -0.49 -175.98 86. D(C 5,C 4,C 3,H 15) 121.39 -0.001734 1.03 122.42 87. D(C 5,C 4,C 3,C 8) -121.60 0.000805 -0.79 -122.39 88. D(C 5,C 4,C 3,C 2) 4.83 0.000375 -0.02 4.81 89. D(H 17,C 5,C 4,H 16) -179.83 0.000129 0.13 -179.70 90. D(H 17,C 5,C 4,C 3) -0.15 -0.000032 -0.35 -0.50 91. D(C 6,C 5,C 4,H 16) 0.13 0.000135 0.13 0.26 92. D(C 6,C 5,C 4,C 3) 179.80 -0.000027 -0.35 179.45 93. D(H 18,C 6,C 5,H 17) 179.99 0.000005 -0.02 179.97 94. D(H 18,C 6,C 5,C 4) 0.03 0.000002 -0.02 0.01 95. D(C 7,C 6,C 5,H 17) -0.00 0.000003 -0.02 -0.02 96. D(C 7,C 6,C 5,C 4) -179.96 0.000000 -0.01 -179.97 97. D(H 19,C 7,C 6,C 5) -0.01 -0.000002 0.00 -0.01 98. D(H 20,C 7,C 6,H 18) -0.02 0.000001 -0.00 -0.02 99. D(H 20,C 7,C 6,C 5) 179.97 0.000002 -0.00 179.97 100. D(H 19,C 7,C 6,H 18) -180.00 -0.000003 0.01 -179.99 101. D(H 21,C 8,C 3,H 15) 140.14 -0.000398 1.97 142.11 102. D(H 21,C 8,C 3,C 4) 24.71 -0.000821 2.97 27.68 103. D(H 21,C 8,C 3,C 2) -104.25 -0.000452 2.62 -101.63 104. D(C 9,C 8,C 3,H 15) -96.56 -0.000613 2.27 -94.29 105. D(C 9,C 8,C 3,C 4) 148.01 -0.001037 3.27 151.27 106. D(C 9,C 8,C 3,C 2) 19.05 -0.000668 2.92 21.97 107. D(H 23,C 9,C 8,H 21) -43.67 0.001165 -3.65 -47.32 108. D(H 23,C 9,C 8,C 3) -167.62 0.001396 -3.89 -171.51 109. D(C 0,C 9,C 8,H 22) -112.18 0.000281 -3.07 -115.26 110. D(C 0,C 9,C 8,H 21) 135.50 0.001349 -3.45 132.05 111. D(C 0,C 9,C 8,C 3) 11.55 0.001580 -3.69 7.86 112. D(H 23,C 9,C 0,H 10) -0.41 0.000600 -0.21 -0.62 113. D(H 23,C 9,C 0,C 1) 178.02 0.000632 -0.89 177.12 114. D(C 8,C 9,C 0,H 10) -179.57 0.000383 -0.39 -179.96 115. D(C 8,C 9,C 0,C 1) -1.14 0.000415 -1.07 -2.22 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.305 %) Internal coordinates : 0.000 s ( 0.366 %) B/P matrices and projection : 0.001 s (16.979 %) Hessian update/contruction : 0.000 s ( 4.397 %) Making the step : 0.001 s (13.579 %) Converting the step to Cartesian: 0.000 s ( 1.669 %) Storing new data : 0.000 s ( 0.387 %) Checking convergence : 0.000 s ( 0.489 %) Final printing : 0.003 s (61.828 %) Total time : 0.005 s Time for energy+gradient : 5.300 s Time for complete geometry iter : 5.937 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.165667 0.081808 0.006387 C -2.358548 1.002674 -0.884793 C -0.878727 0.960229 -0.452006 C -0.343526 -0.475331 -0.607283 C 1.111651 -0.662356 -0.270374 C 1.966964 0.264594 0.234224 C 3.362264 0.002592 0.545202 C 4.229050 0.914527 1.049222 C -1.215269 -1.505776 0.197292 C -2.619143 -1.047482 0.507326 H -4.198158 0.360353 0.275905 H -2.760924 2.035208 -0.873446 H -2.431614 0.642202 -1.938002 H -0.818233 1.250890 0.618695 H -0.258022 1.661810 -1.044109 H -0.442659 -0.737560 -1.687228 H 1.504531 -1.684905 -0.451990 H 1.602535 1.290343 0.430232 H 3.714896 -1.027608 0.345261 H 3.895558 1.946617 1.255166 H 5.276523 0.654441 1.264919 H -0.704807 -1.778880 1.147710 H -1.261138 -2.465410 -0.365130 H -3.207535 -1.682982 1.193476 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.982244 0.154595 0.012069 1 C 6.0000 0 12.011 -4.457011 1.894780 -1.672017 2 C 6.0000 0 12.011 -1.660553 1.814569 -0.854167 3 C 6.0000 0 12.011 -0.649171 -0.898245 -1.147599 4 C 6.0000 0 12.011 2.100717 -1.251671 -0.510932 5 C 6.0000 0 12.011 3.717024 0.500010 0.442619 6 C 6.0000 0 12.011 6.353758 0.004898 1.030282 7 C 6.0000 0 12.011 7.991745 1.728206 1.982743 8 C 6.0000 0 12.011 -2.296526 -2.845505 0.372828 9 C 6.0000 0 12.011 -4.949462 -1.979455 0.958708 10 H 1.0000 0 1.008 -7.933368 0.680968 0.521384 11 H 1.0000 0 1.008 -5.217390 3.845985 -1.650574 12 H 1.0000 0 1.008 -4.595085 1.213587 -3.662294 13 H 1.0000 0 1.008 -1.546236 2.363840 1.169165 14 H 1.0000 0 1.008 -0.487592 3.140365 -1.973080 15 H 1.0000 0 1.008 -0.836505 -1.393785 -3.188399 16 H 1.0000 0 1.008 2.843152 -3.184008 -0.854137 17 H 1.0000 0 1.008 3.028351 2.438396 0.813021 18 H 1.0000 0 1.008 7.020136 -1.941898 0.652449 19 H 1.0000 0 1.008 7.361537 3.678573 2.371920 20 H 1.0000 0 1.008 9.971183 1.236715 2.390351 21 H 1.0000 0 1.008 -1.331891 -3.361596 2.168857 22 H 1.0000 0 1.008 -2.383205 -4.658951 -0.689996 23 H 1.0000 0 1.008 -6.061362 -3.180375 2.255343 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.514475784427 0.00000000 0.00000000 C 2 1 0 1.542393920837 109.23655661 0.00000000 C 3 2 1 1.539929344035 109.31794037 61.05154294 C 4 3 2 1.505333323398 115.41819132 177.75612653 C 5 4 3 1.358460357153 127.37281094 4.78341868 C 6 5 4 1.453345734722 124.12092422 179.45284242 C 7 6 5 1.355352433450 124.90799898 180.02770120 C 4 3 2 1.571335301992 111.52382667 304.07976032 C 1 2 3 1.350898463848 120.72350291 327.36825837 H 1 2 3 1.102843441632 119.28615962 145.10618624 H 2 1 3 1.108223701604 111.53010882 235.92926468 H 2 1 3 1.115583949356 108.91480895 118.46086875 H 3 2 1 1.111100393046 108.38677072 302.61300878 H 3 2 1 1.108185988782 111.71820495 183.01065047 H 4 3 2 1.115738353895 106.60773115 60.52848830 H 5 4 3 1.110380763370 114.82463810 184.00071424 H 6 5 4 1.106069543717 119.41811865 359.50030567 H 7 6 5 1.107085530563 115.77972950 0.00000000 H 8 7 6 1.104010309759 120.34421071 0.00000000 H 8 7 6 1.100622786224 121.50186420 179.96727498 H 9 4 3 1.112857289829 110.10560805 258.37970206 H 9 4 3 1.113247640904 109.23620022 144.98325479 H 10 1 2 1.104928186963 119.71186995 177.16325966 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.861944469023 0.00000000 0.00000000 C 2 1 0 2.914702101006 109.23655661 0.00000000 C 3 2 1 2.910044725816 109.31794037 61.05154294 C 4 3 2 2.844667721488 115.41819132 177.75612653 C 5 4 3 2.567118038808 127.37281094 4.78341868 C 6 5 4 2.746425416526 124.12092422 179.45284242 C 7 6 5 2.561244914165 124.90799898 180.02770120 C 4 3 2 2.969393385328 111.52382667 304.07976032 C 1 2 3 2.552828131407 120.72350291 327.36825837 H 1 2 3 2.084072073275 119.28615962 145.10618624 H 2 1 3 2.094239291152 111.53010882 235.92926468 H 2 1 3 2.108148143680 108.91480895 118.46086875 H 3 2 1 2.099675450149 108.38677072 302.61300878 H 3 2 1 2.094168024246 111.71820495 183.01065047 H 4 3 2 2.108439925973 106.60773115 60.52848830 H 5 4 3 2.098315547144 114.82463810 184.00071424 H 6 5 4 2.090168522696 119.41811865 359.50030567 H 7 6 5 2.092088459590 115.77972950 0.00000000 H 8 7 6 2.086277134470 120.34421071 0.00000000 H 8 7 6 2.079875642716 121.50186420 179.96727498 H 9 4 3 2.102995503915 110.10560805 258.37970206 H 9 4 3 2.103733160543 109.23620022 144.98325479 H 10 1 2 2.088011671011 119.71186995 177.16325966 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4630 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11548 la=0 lb=0: 1538 shell pairs la=1 lb=0: 1750 shell pairs la=1 lb=1: 515 shell pairs la=2 lb=0: 499 shell pairs la=2 lb=1: 284 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.53 MB left = 4086.47 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.745998849958 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.263e-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 ... 104778 Total number of batches ... 1646 Average number of points per batch ... 63 Average number of grid points per atom ... 4366 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6196375585939791 0.00e+00 9.15e-04 7.64e-03 2.67e-02 0.700 0.1 2 -388.6213264276686346 -1.69e-03 8.48e-04 6.97e-03 2.07e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6226324143929673 -1.31e-03 6.61e-04 5.31e-03 1.50e-02 0.700 0.1 4 -388.6235605284218195 -9.28e-04 1.64e-03 1.26e-02 1.07e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6257397066786439 -2.18e-03 6.87e-05 2.99e-04 2.37e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6257414516472295 -1.74e-06 6.48e-05 3.78e-04 1.46e-04 0.1 7 -388.6257417626761139 -3.11e-07 3.08e-05 2.42e-04 6.60e-05 0.1 8 -388.6257418873765914 -1.25e-07 2.57e-05 1.95e-04 8.59e-05 0.1 9 -388.6257419056169624 -1.82e-08 1.83e-05 1.34e-04 8.95e-05 0.1 10 -388.6257419757371849 -7.01e-08 1.36e-05 7.79e-05 2.71e-05 0.1 11 -388.6257420002329468 -2.45e-08 6.75e-06 6.10e-05 3.14e-05 0.1 12 -388.6257419946597906 5.57e-09 6.18e-06 3.60e-05 3.30e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62574200791124 Eh -10575.04406 eV Components: Nuclear Repulsion : 484.74599884995774 Eh 13190.60923 eV Electronic Energy : -873.37174085786899 Eh -23765.65329 eV One Electron Energy: -1483.68358092539665 Eh -40373.08276 eV Two Electron Energy: 610.31184006752767 Eh 16607.42947 eV Virial components: Potential Energy : -772.46343828597583 Eh -21019.79878 eV Kinetic Energy : 383.83769627806464 Eh 10444.75472 eV Virial Ratio : 2.01247414148291 DFT components: N(Alpha) : 37.000052488400 electrons N(Beta) : 37.000052488400 electrons N(Total) : 74.000104976800 electrons E(X) : -56.303870022868 Eh E(C) : -2.425885393623 Eh E(XC) : -58.729755416490 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.5732e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5951e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.1759e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3652e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.2988e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.7765e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023053021 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.648795029146 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000438297 0.000076930 0.000053983 2 C : -0.000272712 0.000309152 -0.000191951 3 C : -0.000052034 0.000348984 -0.000104773 4 C : 0.000041824 -0.000111873 -0.000159646 5 C : 0.000276293 -0.000204198 -0.000115576 6 C : 0.000348780 0.000074763 0.000041666 7 C : 0.000319303 -0.000014844 0.000068979 8 C : 0.000291687 0.000133931 0.000118705 9 C : -0.000092430 -0.000417658 0.000102518 10 C : -0.000365479 -0.000248600 0.000203290 11 H : -0.000118143 0.000018042 0.000025505 12 H : -0.000064828 0.000098814 -0.000034023 13 H : -0.000075843 0.000074815 -0.000078446 14 H : -0.000038823 0.000105855 0.000019141 15 H : -0.000008202 0.000127995 -0.000070631 16 H : 0.000038501 -0.000042134 -0.000092118 17 H : 0.000071257 -0.000076207 -0.000032226 18 H : 0.000087027 0.000046818 0.000026841 19 H : 0.000073974 -0.000008892 0.000015578 20 H : 0.000067885 0.000033853 0.000029342 21 H : 0.000054640 0.000015308 0.000020474 22 H : -0.000031258 -0.000122646 0.000080044 23 H : -0.000028772 -0.000149331 0.000003361 24 H : -0.000084349 -0.000068879 0.000069965 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 ... 0.0013008294 RMS gradient ... 0.0001533042 MAX gradient ... 0.0004382968 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.003161478 0.001205228 0.000606634 2 C : -0.002471030 0.003417164 -0.003358259 3 C : 0.003569849 0.006017379 0.000724684 4 C : 0.000868546 0.000496094 -0.001814331 5 C : -0.001549281 0.000677767 -0.000427047 6 C : 0.002999482 -0.000482714 0.000598456 7 C : -0.001762557 0.000643250 -0.000368340 8 C : 0.003120295 0.001535530 0.001302573 9 C : -0.000208593 -0.001663561 0.000298279 10 C : -0.000078826 -0.002387729 0.001327606 11 H : 0.000173130 0.000470883 0.000930138 12 H : -0.000021971 -0.000202931 -0.000901559 13 H : 0.000839423 -0.003199307 0.000705114 14 H : -0.001372847 -0.002660416 0.000488094 15 H : 0.000100207 -0.000536004 0.000173693 16 H : 0.001463038 0.000339939 0.000121402 17 H : 0.000469563 -0.001825395 -0.000536359 18 H : -0.000493222 0.000827698 0.000231382 19 H : -0.000322197 -0.000894063 -0.000350910 20 H : -0.001640111 0.000508699 -0.000298941 21 H : 0.000324089 -0.000913113 -0.000171399 22 H : -0.000294993 -0.001835455 -0.001023241 23 H : -0.000264926 0.000290451 0.000459415 24 H : -0.000285590 0.000170607 0.001282917 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001721463 -0.0001521179 -0.0002259623 Norm of the Cartesian gradient ... 0.0132958992 RMS gradient ... 0.0015669367 MAX gradient ... 0.0060173790 ------- TIMINGS ------- Total SCF gradient time .... 0.795 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.032 sec ( 4.1%) RI-J Coulomb gradient .... 0.169 sec ( 21.2%) XC gradient .... 0.553 sec ( 69.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.648795029 Eh Current gradient norm .... 0.013295899 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 .... 0.919424654 Lowest eigenvalues of augmented Hessian: -0.002514224 0.012115322 0.013803459 0.016154923 0.019355730 Length of the computed step .... 0.427730755 The final length of the internal step .... 0.427730755 Converting the step to Cartesian space: Initial RMS(Int)= 0.0398860986 Transforming coordinates: Iter 0: RMS(Cart)= 0.0751734397 RMS(Int)= 1.0073146820 Iter 5: RMS(Cart)= 0.0000001829 RMS(Int)= 0.0000001560 done Storing new coordinates .... done The predicted energy change is .... -0.001487105 Previously predicted energy change .... -0.003181391 Actually observed energy change .... -0.003810740 Ratio of predicted to observed change .... 1.197822053 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0038107399 0.0000050000 NO RMS gradient 0.0010195162 0.0001000000 NO MAX gradient 0.0038184450 0.0003000000 NO RMS step 0.0398860986 0.0020000000 NO MAX step 0.1424086266 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0106 Max(Angles) 2.26 Max(Dihed) 8.16 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) 1.5145 0.003017 -0.0062 1.5083 2. B(C 2,C 1) 1.5424 0.003619 -0.0106 1.5318 3. B(C 3,C 2) 1.5399 0.002145 -0.0035 1.5365 4. B(C 4,C 3) 1.5053 0.001090 -0.0035 1.5019 5. B(C 5,C 4) 1.3585 0.002592 -0.0022 1.3563 6. B(C 6,C 5) 1.4533 -0.000406 -0.0007 1.4527 7. B(C 7,C 6) 1.3554 0.002226 -0.0028 1.3525 8. B(C 8,C 3) 1.5713 0.003818 -0.0027 1.5686 9. B(C 9,C 8) 1.5090 0.001914 -0.0020 1.5070 10. B(C 9,C 0) 1.3509 0.003045 -0.0025 1.3484 11. B(H 10,C 0) 1.1028 0.000184 0.0002 1.1031 12. B(H 11,C 1) 1.1082 -0.000190 0.0012 1.1094 13. B(H 12,C 1) 1.1156 0.000310 0.0015 1.1171 14. B(H 13,C 2) 1.1111 -0.000298 0.0011 1.1122 15. B(H 14,C 2) 1.1082 -0.000378 0.0009 1.1091 16. B(H 15,C 3) 1.1157 -0.000327 0.0006 1.1164 17. B(H 16,C 4) 1.1104 0.001934 -0.0017 1.1086 18. B(H 17,C 5) 1.1061 0.000972 -0.0006 1.1054 19. B(H 18,C 6) 1.1071 0.000792 -0.0002 1.1069 20. B(H 19,C 7) 1.1040 0.000916 -0.0005 1.1035 21. B(H 20,C 7) 1.1006 0.000490 -0.0003 1.1003 22. B(H 21,C 8) 1.1129 -0.000560 0.0009 1.1138 23. B(H 22,C 8) 1.1132 -0.000469 0.0004 1.1136 24. B(H 23,C 9) 1.1049 0.000851 -0.0012 1.1037 25. A(C 9,C 0,H 10) 119.95 0.000013 -0.72 119.23 26. A(C 1,C 0,H 10) 119.29 0.000216 -0.67 118.62 27. A(C 1,C 0,C 9) 120.72 -0.000230 1.37 122.10 28. A(C 0,C 1,C 2) 109.24 0.000069 1.63 110.87 29. A(H 11,C 1,H 12) 106.67 0.001206 -2.26 104.42 30. A(C 0,C 1,H 11) 111.53 -0.000090 -0.65 110.88 31. A(C 0,C 1,H 12) 108.91 -0.000517 0.65 109.56 32. A(C 2,C 1,H 12) 108.59 -0.000556 0.42 109.01 33. A(C 2,C 1,H 11) 111.78 -0.000124 0.24 112.03 34. A(H 13,C 2,H 14) 108.59 0.000550 -1.24 107.35 35. A(C 3,C 2,H 14) 109.98 -0.000229 -0.66 109.32 36. A(C 1,C 2,H 14) 111.72 0.000693 -0.33 111.39 37. A(C 1,C 2,C 3) 109.32 -0.000618 1.34 110.66 38. A(C 3,C 2,H 13) 108.79 0.000166 0.14 108.93 39. A(C 1,C 2,H 13) 108.39 -0.000566 0.81 109.19 40. A(C 2,C 3,C 4) 115.42 0.000631 -0.18 115.24 41. A(C 2,C 3,H 15) 106.61 -0.000534 0.48 107.09 42. A(C 8,C 3,H 15) 106.99 0.001154 -0.78 106.21 43. A(C 4,C 3,C 8) 109.89 -0.000385 -0.45 109.44 44. A(C 2,C 3,C 8) 111.52 0.000107 0.46 111.98 45. A(C 4,C 3,H 15) 105.86 -0.000971 0.42 106.28 46. A(C 5,C 4,H 16) 117.80 -0.000058 -0.27 117.53 47. A(C 3,C 4,H 16) 114.82 -0.000636 -0.04 114.78 48. A(C 3,C 4,C 5) 127.37 0.000694 0.31 127.68 49. A(C 6,C 5,H 17) 116.46 -0.000214 -0.47 115.99 50. A(C 4,C 5,H 17) 119.42 -0.000543 0.44 119.86 51. A(C 4,C 5,C 6) 124.12 0.000757 0.03 124.15 52. A(C 5,C 6,H 18) 115.78 -0.000887 -0.16 115.62 53. A(C 5,C 6,C 7) 124.91 0.000455 0.64 125.55 54. A(C 7,C 6,H 18) 119.31 0.000432 -0.48 118.83 55. A(H 19,C 7,H 20) 118.15 0.001622 -1.40 116.75 56. A(C 6,C 7,H 20) 121.50 -0.000149 0.36 121.86 57. A(C 6,C 7,H 19) 120.34 -0.001473 1.05 121.39 58. A(H 21,C 8,H 22) 103.82 -0.000433 0.22 104.04 59. A(C 3,C 8,C 9) 114.97 0.000381 -0.25 114.72 60. A(C 9,C 8,H 22) 109.10 -0.000436 0.10 109.20 61. A(C 3,C 8,H 22) 109.24 0.000609 -0.29 108.95 62. A(C 9,C 8,H 21) 109.01 -0.000241 0.25 109.26 63. A(C 3,C 8,H 21) 110.11 0.000032 0.02 110.13 64. A(C 0,C 9,C 8) 123.65 -0.000353 0.19 123.84 65. A(C 8,C 9,H 23) 116.64 0.000404 -0.46 116.18 66. A(C 0,C 9,H 23) 119.71 -0.000050 0.27 119.99 67. D(H 11,C 1,C 0,C 9) -156.70 -0.000758 4.08 -152.63 68. D(H 12,C 1,C 0,C 9) 85.83 -0.001863 6.85 92.68 69. D(C 2,C 1,C 0,C 9) -32.63 -0.000930 5.15 -27.48 70. D(H 11,C 1,C 0,H 10) 21.04 -0.000808 4.08 25.12 71. D(C 2,C 1,C 0,H 10) 145.11 -0.000980 5.16 150.26 72. D(C 3,C 2,C 1,H 11) -175.03 0.000665 -4.47 -179.50 73. D(H 13,C 2,C 1,H 12) -176.05 0.002203 -8.16 -184.21 74. D(H 13,C 2,C 1,C 0) -57.39 0.001296 -6.32 -63.71 75. D(C 3,C 2,C 1,H 12) -57.61 0.001724 -6.86 -64.47 76. D(C 3,C 2,C 1,C 0) 61.05 0.000817 -5.03 56.03 77. D(H 13,C 2,C 1,H 11) 66.53 0.001144 -5.77 60.76 78. D(C 4,C 3,C 2,H 14) 54.76 -0.000117 0.23 54.99 79. D(C 8,C 3,C 2,C 1) -55.92 0.000280 -0.05 -55.97 80. D(C 4,C 3,C 2,C 1) 177.76 0.000190 0.28 178.04 81. D(C 4,C 3,C 2,H 13) -64.06 -0.000751 2.05 -62.01 82. D(C 8,C 3,C 2,H 14) -178.92 -0.000027 -0.11 -179.03 83. D(C 8,C 3,C 2,H 13) 62.27 -0.000661 1.71 63.98 84. D(H 16,C 4,C 3,C 8) 56.85 0.000089 -0.98 55.87 85. D(H 16,C 4,C 3,C 2) -176.00 0.000415 -0.88 -176.88 86. D(C 5,C 4,C 3,H 15) 122.43 -0.000540 0.34 122.77 87. D(C 5,C 4,C 3,C 8) -122.37 0.000105 -0.53 -122.89 88. D(C 5,C 4,C 3,C 2) 4.78 0.000431 -0.43 4.36 89. D(H 17,C 5,C 4,H 16) -179.70 0.000121 -0.02 -179.71 90. D(H 17,C 5,C 4,C 3) -0.50 0.000101 -0.48 -0.98 91. D(C 6,C 5,C 4,H 16) 0.26 0.000101 0.02 0.28 92. D(C 6,C 5,C 4,C 3) 179.45 0.000081 -0.44 179.01 93. D(H 18,C 6,C 5,H 17) 179.97 0.000002 -0.03 179.94 94. D(H 18,C 6,C 5,C 4) 0.01 0.000021 -0.07 -0.06 95. D(C 7,C 6,C 5,H 17) -0.02 0.000000 -0.03 -0.05 96. D(C 7,C 6,C 5,C 4) -179.97 0.000019 -0.07 -180.04 97. D(H 19,C 7,C 6,C 5) -0.01 0.000010 -0.02 -0.03 98. D(H 20,C 7,C 6,H 18) -0.02 -0.000001 0.00 -0.02 99. D(H 20,C 7,C 6,C 5) 179.97 0.000000 0.00 179.97 100. D(H 19,C 7,C 6,H 18) -179.99 0.000008 -0.02 -180.01 101. D(H 21,C 8,C 3,H 15) 142.16 -0.000889 3.69 145.85 102. D(H 21,C 8,C 3,C 4) 27.68 -0.000175 3.81 31.49 103. D(H 21,C 8,C 3,C 2) -101.62 -0.000793 4.05 -97.57 104. D(C 9,C 8,C 3,H 15) -94.25 -0.000900 3.84 -90.41 105. D(C 9,C 8,C 3,C 4) 151.27 -0.000186 3.97 155.24 106. D(C 9,C 8,C 3,C 2) 21.97 -0.000803 4.21 26.17 107. D(H 23,C 9,C 8,H 21) -47.28 0.001085 -4.96 -52.24 108. D(H 23,C 9,C 8,C 3) -171.45 0.000956 -5.01 -176.45 109. D(C 0,C 9,C 8,H 22) -115.23 0.000356 -4.02 -119.25 110. D(C 0,C 9,C 8,H 21) 132.03 0.001218 -4.46 127.57 111. D(C 0,C 9,C 8,C 3) 7.86 0.001089 -4.50 3.36 112. D(H 23,C 9,C 0,H 10) -0.56 0.000119 -0.19 -0.75 113. D(H 23,C 9,C 0,C 1) 177.16 0.000073 -0.18 176.98 114. D(C 8,C 9,C 0,H 10) -179.85 -0.000021 -0.69 -180.54 115. D(C 8,C 9,C 0,C 1) -2.12 -0.000067 -0.68 -2.80 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.944 %) Internal coordinates : 0.000 s ( 1.349 %) B/P matrices and projection : 0.002 s (45.976 %) Hessian update/contruction : 0.000 s ( 4.879 %) Making the step : 0.001 s (15.805 %) Converting the step to Cartesian: 0.000 s ( 2.293 %) Storing new data : 0.000 s ( 0.585 %) Checking convergence : 0.000 s ( 0.540 %) Final printing : 0.001 s (27.630 %) Total time : 0.004 s Time for energy+gradient : 5.159 s Time for complete geometry iter : 5.813 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.173262 0.048299 -0.043927 C -2.355562 1.025334 -0.851011 C -0.881133 0.958023 -0.443223 C -0.350694 -0.477141 -0.586199 C 1.102953 -0.658944 -0.255288 C 1.966080 0.270005 0.225901 C 3.359171 0.003679 0.539932 C 4.243776 0.907391 1.019648 C -1.208384 -1.501707 0.235783 C -2.636631 -1.079024 0.465665 H -4.230375 0.285567 0.163409 H -2.767018 2.052200 -0.766976 H -2.443518 0.779318 -1.937093 H -0.780769 1.275893 0.617886 H -0.258366 1.643168 -1.053796 H -0.465132 -0.764511 -1.658851 H 1.490419 -1.685704 -0.412511 H 1.619228 1.304798 0.401635 H 3.699746 -1.034486 0.362772 H 3.949758 1.953524 1.211563 H 5.288254 0.638539 1.237583 H -0.722708 -1.709664 1.216270 H -1.196341 -2.485594 -0.285696 H -3.249490 -1.748961 1.093179 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.996596 0.091272 -0.083011 1 C 6.0000 0 12.011 -4.451366 1.937600 -1.608179 2 C 6.0000 0 12.011 -1.665101 1.810401 -0.837570 3 C 6.0000 0 12.011 -0.662715 -0.901666 -1.107755 4 C 6.0000 0 12.011 2.084278 -1.245224 -0.482424 5 C 6.0000 0 12.011 3.715353 0.510236 0.426891 6 C 6.0000 0 12.011 6.347913 0.006952 1.020324 7 C 6.0000 0 12.011 8.019574 1.714720 1.926856 8 C 6.0000 0 12.011 -2.283515 -2.837815 0.445566 9 C 6.0000 0 12.011 -4.982510 -2.039061 0.879979 10 H 1.0000 0 1.008 -7.994250 0.539643 0.308798 11 H 1.0000 0 1.008 -5.228905 3.878096 -1.449374 12 H 1.0000 0 1.008 -4.617580 1.472698 -3.660575 13 H 1.0000 0 1.008 -1.475440 2.411088 1.167636 14 H 1.0000 0 1.008 -0.488242 3.105137 -1.991387 15 H 1.0000 0 1.008 -0.878972 -1.444716 -3.134775 16 H 1.0000 0 1.008 2.816484 -3.185519 -0.779532 17 H 1.0000 0 1.008 3.059898 2.465710 0.758981 18 H 1.0000 0 1.008 6.991506 -1.954895 0.685539 19 H 1.0000 0 1.008 7.463962 3.691625 2.289523 20 H 1.0000 0 1.008 9.993351 1.206664 2.338693 21 H 1.0000 0 1.008 -1.365721 -3.230796 2.298417 22 H 1.0000 0 1.008 -2.260757 -4.697092 -0.539887 23 H 1.0000 0 1.008 -6.140647 -3.305058 2.065809 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.508182667975 0.00000000 0.00000000 C 2 1 0 1.531261228129 110.55244132 0.00000000 C 3 2 1 1.536718779187 110.40421721 56.02187531 C 4 3 2 1.501879405331 115.25467420 178.11258549 C 5 4 3 1.356273610852 127.67764527 4.32533269 C 6 5 4 1.452669187266 124.15405851 179.01106285 C 7 6 5 1.352533993901 125.54807552 179.96216515 C 4 3 2 1.568764890767 111.86830954 304.13182920 C 1 2 3 1.348523753552 121.87230867 332.59317707 H 1 2 3 1.103073724922 118.73940207 150.32958724 H 2 1 3 1.109419905792 110.97755448 234.85317786 H 2 1 3 1.117064147986 109.56838129 120.11297947 H 3 2 1 1.112234898325 109.17121124 296.29243501 H 3 2 1 1.109081725311 111.52523793 177.85005730 H 4 3 2 1.116360743284 107.12263596 60.14305288 H 5 4 3 1.108641527934 114.78004441 183.09118371 H 6 5 4 1.105433880777 119.85970604 359.02081808 H 7 6 5 1.106870582990 115.62176021 359.94568736 H 8 7 6 1.103481765685 121.38982363 359.97414685 H 8 7 6 1.100323173343 121.85908859 179.96782202 H 9 4 3 1.113768738313 110.16957066 262.44332594 H 9 4 3 1.113606567389 109.01101341 148.87296532 H 10 1 2 1.103714785309 120.08624974 177.02260060 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.850052202400 0.00000000 0.00000000 C 2 1 0 2.893664360655 110.55244132 0.00000000 C 3 2 1 2.903977637518 110.40421721 56.02187531 C 4 3 2 2.838140762252 115.25467420 178.11258549 C 5 4 3 2.562985687174 127.67764527 4.32533269 C 6 5 4 2.745146927119 124.15405851 179.01106285 C 7 6 5 2.555918835292 125.54807552 179.96216515 C 4 3 2 2.964536012060 111.86830954 304.13182920 C 1 2 3 2.548340579301 121.87230867 332.59317707 H 1 2 3 2.084507245626 118.73940207 150.32958724 H 2 1 3 2.096499789468 110.97755448 234.85317786 H 2 1 3 2.110945313715 109.56838129 120.11297947 H 3 2 1 2.101819354425 109.17121124 296.29243501 H 3 2 1 2.095860720975 111.52523793 177.85005730 H 4 3 2 2.109616071467 107.12263596 60.14305288 H 5 4 3 2.095028868488 114.78004441 183.09118371 H 6 5 4 2.088967293826 119.85970604 359.02081808 H 7 6 5 2.091682267544 115.62176021 359.94568736 H 8 7 6 2.085278330921 121.38982363 359.97414685 H 8 7 6 2.079309456426 121.85908859 179.96782202 H 9 4 3 2.104717891934 110.16957066 262.44332594 H 9 4 3 2.104411433302 109.01101341 148.87296532 H 10 1 2 2.085718674194 120.08624974 177.02260060 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4627 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11544 la=0 lb=0: 1536 shell pairs la=1 lb=0: 1748 shell pairs la=1 lb=1: 515 shell pairs la=2 lb=0: 499 shell pairs la=2 lb=1: 284 shell pairs la=2 lb=2: 45 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.53 MB left = 4086.47 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.995789127052 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.983e-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 ... 104780 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4366 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6215836573730371 0.00e+00 8.77e-04 8.01e-03 2.90e-02 0.700 0.2 2 -388.6232408862155694 -1.66e-03 8.21e-04 7.29e-03 2.25e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6245340352957669 -1.29e-03 6.44e-04 5.53e-03 1.63e-02 0.700 0.1 4 -388.6254563059277984 -9.22e-04 1.60e-03 1.32e-02 1.16e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6276212339858489 -2.16e-03 7.14e-05 3.74e-04 2.72e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6276232956885792 -2.06e-06 6.84e-05 4.37e-04 1.68e-04 0.1 7 -388.6276237852499094 -4.90e-07 2.93e-05 1.95e-04 5.03e-05 0.1 8 -388.6276237747620712 1.05e-08 2.18e-05 1.58e-04 8.10e-05 0.1 9 -388.6276238772108513 -1.02e-07 1.81e-05 1.45e-04 5.28e-05 0.1 10 -388.6276238369375164 4.03e-08 1.32e-05 8.30e-05 4.79e-05 0.1 11 -388.6276239107651804 -7.38e-08 5.59e-06 5.61e-05 1.52e-05 0.1 12 -388.6276239010169888 9.75e-09 4.11e-06 3.57e-05 3.43e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62762391100051 Eh -10575.09527 eV Components: Nuclear Repulsion : 484.99578912705198 Eh 13197.40637 eV Electronic Energy : -873.62341303805249 Eh -23772.50164 eV One Electron Energy: -1484.16136459174118 Eh -40386.08392 eV Two Electron Energy: 610.53795155368869 Eh 16613.58228 eV Virial components: Potential Energy : -772.51389959771791 Eh -21021.17190 eV Kinetic Energy : 383.88627568671740 Eh 10446.07663 eV Virial Ratio : 2.01235091881261 DFT components: N(Alpha) : 37.000043086296 electrons N(Beta) : 37.000043086296 electrons N(Total) : 74.000086172593 electrons E(X) : -56.316314108361 Eh E(C) : -2.426728751730 Eh E(XC) : -58.743042860091 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.7482e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5687e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.1130e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7167e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.4332e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.8746e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023045291 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.650669202131 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000441545 0.000069203 0.000040468 2 C : -0.000274596 0.000319347 -0.000185158 3 C : -0.000048904 0.000350335 -0.000103101 4 C : 0.000041803 -0.000113188 -0.000152423 5 C : 0.000271738 -0.000202666 -0.000111225 6 C : 0.000346339 0.000075760 0.000037458 7 C : 0.000320413 -0.000015466 0.000067833 8 C : 0.000295088 0.000132702 0.000114801 9 C : -0.000088823 -0.000416508 0.000113363 10 C : -0.000367357 -0.000257853 0.000191871 11 H : -0.000118633 0.000015142 0.000020255 12 H : -0.000064652 0.000099631 -0.000029372 13 H : -0.000073981 0.000077660 -0.000079139 14 H : -0.000035579 0.000109536 0.000021759 15 H : -0.000008662 0.000125795 -0.000071105 16 H : 0.000037301 -0.000043695 -0.000089492 17 H : 0.000070457 -0.000076128 -0.000030960 18 H : 0.000086916 0.000047135 0.000025137 19 H : 0.000074376 -0.000008660 0.000015626 20 H : 0.000067882 0.000033893 0.000028180 21 H : 0.000054982 0.000015065 0.000019952 22 H : -0.000032199 -0.000119346 0.000084369 23 H : -0.000027231 -0.000146882 0.000006560 24 H : -0.000085132 -0.000070810 0.000064342 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 ... 0.0013006215 RMS gradient ... 0.0001532797 MAX gradient ... 0.0004415451 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000404992 0.000317318 -0.001135642 2 C : 0.001170271 0.001079839 0.002790596 3 C : -0.001394771 0.002525439 -0.001308278 4 C : 0.002261370 0.002895335 -0.001554395 5 C : -0.001893446 0.001710875 0.000170072 6 C : 0.001353253 -0.003264530 -0.000449993 7 C : -0.001280120 0.003552279 0.000573750 8 C : 0.000383640 -0.001717890 -0.000345025 9 C : -0.000910039 -0.002433433 0.000634251 10 C : -0.002486641 -0.000245325 0.001372693 11 H : 0.000159098 0.000101144 0.000990256 12 H : -0.001124303 -0.000542762 -0.002648490 13 H : 0.000366610 -0.000381409 -0.000271368 14 H : -0.000076327 -0.000967038 0.000322593 15 H : 0.000678177 -0.000649849 0.000300049 16 H : 0.001061604 -0.000661821 0.000196161 17 H : 0.000177622 -0.000753517 -0.000177756 18 H : 0.000398137 0.000588113 0.000342180 19 H : -0.000261636 -0.000529132 -0.000210305 20 H : 0.000319473 0.000404749 0.000194296 21 H : 0.000147488 0.000518134 0.000174894 22 H : 0.000050027 -0.001725879 -0.000747813 23 H : -0.000213030 0.000172790 -0.000068056 24 H : 0.000708554 0.000006570 0.000855329 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002699646 -0.0000523090 -0.0001511861 Norm of the Cartesian gradient ... 0.0105274939 RMS gradient ... 0.0012406771 MAX gradient ... 0.0035522785 ------- TIMINGS ------- Total SCF gradient time .... 0.829 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.045 sec ( 5.5%) RI-J Coulomb gradient .... 0.210 sec ( 25.3%) XC gradient .... 0.536 sec ( 64.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.650669202 Eh Current gradient norm .... 0.010527494 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 .... 0.898744518 Lowest eigenvalues of augmented Hessian: -0.001790820 0.006566045 0.013798998 0.016154990 0.020736740 Length of the computed step .... 0.487872439 The final length of the internal step .... 0.487872439 Converting the step to Cartesian space: Initial RMS(Int)= 0.0454943396 Transforming coordinates: Iter 0: RMS(Cart)= 0.0922983422 RMS(Int)= 0.8172112925 Iter 5: RMS(Cart)= 0.0000003796 RMS(Int)= 0.0000002597 done Storing new coordinates .... done The predicted energy change is .... -0.001108535 Previously predicted energy change .... -0.001487105 Actually observed energy change .... -0.001874173 Ratio of predicted to observed change .... 1.260282698 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0018741730 0.0000050000 NO RMS gradient 0.0007154823 0.0001000000 NO MAX gradient 0.0036973941 0.0003000000 NO RMS step 0.0454943396 0.0020000000 NO MAX step 0.1283732433 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0091 Max(Angles) 1.20 Max(Dihed) 7.36 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) 1.5082 0.001036 -0.0043 1.5039 2. B(C 2,C 1) 1.5313 -0.000117 -0.0053 1.5259 3. B(C 3,C 2) 1.5367 0.000650 -0.0036 1.5332 4. B(C 4,C 3) 1.5019 -0.000638 -0.0010 1.5008 5. B(C 5,C 4) 1.3563 0.000470 -0.0017 1.3546 6. B(C 6,C 5) 1.4527 -0.000988 0.0010 1.4537 7. B(C 7,C 6) 1.3525 0.000035 -0.0017 1.3509 8. B(C 8,C 3) 1.5688 0.003697 -0.0091 1.5597 9. B(C 9,C 8) 1.5071 0.001166 -0.0032 1.5039 10. B(C 9,C 0) 1.3485 0.000803 -0.0017 1.3468 11. B(H 10,C 0) 1.1031 0.000055 0.0001 1.1031 12. B(H 11,C 1) 1.1094 -0.000285 0.0014 1.1108 13. B(H 12,C 1) 1.1171 0.000315 0.0003 1.1174 14. B(H 13,C 2) 1.1122 0.000028 0.0006 1.1129 15. B(H 14,C 2) 1.1091 -0.000188 0.0009 1.1100 16. B(H 15,C 3) 1.1164 -0.000126 0.0006 1.1170 17. B(H 16,C 4) 1.1086 0.000784 -0.0023 1.1063 18. B(H 17,C 5) 1.1054 0.000481 -0.0012 1.1042 19. B(H 18,C 6) 1.1069 0.000449 -0.0009 1.1059 20. B(H 19,C 7) 1.1035 0.000333 -0.0009 1.1026 21. B(H 20,C 7) 1.1003 0.000048 -0.0002 1.1001 22. B(H 21,C 8) 1.1138 -0.000317 0.0012 1.1150 23. B(H 22,C 8) 1.1136 -0.000120 0.0004 1.1140 24. B(H 23,C 9) 1.1037 0.000089 -0.0008 1.1029 25. A(C 9,C 0,H 10) 119.35 -0.000943 -0.35 119.00 26. A(C 1,C 0,H 10) 118.74 -0.000117 -0.53 118.21 27. A(C 1,C 0,C 9) 121.87 0.001062 0.89 122.77 28. A(C 0,C 1,C 2) 110.55 0.000025 1.20 111.76 29. A(H 11,C 1,H 12) 104.38 -0.000673 -1.13 103.25 30. A(C 0,C 1,H 11) 110.98 -0.000113 -0.65 110.33 31. A(C 0,C 1,H 12) 109.57 0.000134 0.45 110.02 32. A(C 2,C 1,H 12) 108.97 -0.000380 0.49 109.46 33. A(C 2,C 1,H 11) 112.19 0.000953 -0.49 111.70 34. A(H 13,C 2,H 14) 107.34 0.000218 -0.92 106.42 35. A(C 3,C 2,H 14) 109.38 -0.000968 -0.24 109.15 36. A(C 1,C 2,H 14) 111.53 0.001099 -0.60 110.92 37. A(C 1,C 2,C 3) 110.40 -0.000299 0.94 111.35 38. A(C 3,C 2,H 13) 108.94 -0.000045 0.21 109.15 39. A(C 1,C 2,H 13) 109.17 -0.000007 0.55 109.73 40. A(C 2,C 3,C 4) 115.25 0.000437 -0.24 115.02 41. A(C 2,C 3,H 15) 107.12 -0.000030 0.30 107.42 42. A(C 8,C 3,H 15) 106.22 0.000168 -0.42 105.79 43. A(C 4,C 3,C 8) 109.55 -0.000663 -0.02 109.54 44. A(C 2,C 3,C 8) 111.87 0.000462 -0.10 111.77 45. A(C 4,C 3,H 15) 106.25 -0.000417 0.47 106.71 46. A(C 5,C 4,H 16) 117.53 -0.000516 -0.07 117.46 47. A(C 3,C 4,H 16) 114.78 -0.000757 0.13 114.91 48. A(C 3,C 4,C 5) 127.68 0.001273 -0.07 127.61 49. A(C 6,C 5,H 17) 115.99 -0.001191 -0.04 115.94 50. A(C 4,C 5,H 17) 119.86 0.000107 0.24 120.09 51. A(C 4,C 5,C 6) 124.15 0.001084 -0.19 123.96 52. A(C 5,C 6,H 18) 115.62 -0.001515 0.21 115.83 53. A(C 5,C 6,C 7) 125.55 0.002116 -0.02 125.53 54. A(C 7,C 6,H 18) 118.83 -0.000601 -0.20 118.63 55. A(H 19,C 7,H 20) 116.75 -0.000697 -0.69 116.06 56. A(C 6,C 7,H 20) 121.86 0.000477 0.11 121.96 57. A(C 6,C 7,H 19) 121.39 0.000220 0.58 121.97 58. A(H 21,C 8,H 22) 104.04 -0.000099 0.15 104.19 59. A(C 3,C 8,C 9) 114.51 -0.000478 -0.26 114.25 60. A(C 9,C 8,H 22) 109.24 -0.000223 0.16 109.40 61. A(C 3,C 8,H 22) 109.01 0.000449 -0.19 108.82 62. A(C 9,C 8,H 21) 109.35 0.000040 0.24 109.59 63. A(C 3,C 8,H 21) 110.17 0.000343 -0.05 110.12 64. A(C 0,C 9,C 8) 123.64 -0.000832 0.32 123.96 65. A(C 8,C 9,H 23) 116.28 -0.000260 -0.24 116.04 66. A(C 0,C 9,H 23) 120.09 0.001093 -0.08 120.00 67. D(H 11,C 1,C 0,C 9) -152.55 -0.001658 5.63 -146.93 68. D(H 12,C 1,C 0,C 9) 92.71 -0.000857 7.10 99.81 69. D(C 2,C 1,C 0,C 9) -27.41 -0.000488 5.50 -21.91 70. D(H 11,C 1,C 0,H 10) 25.18 -0.001624 6.05 31.23 71. D(C 2,C 1,C 0,H 10) 150.33 -0.000454 5.91 156.24 72. D(C 3,C 2,C 1,H 11) -179.52 0.000761 -4.80 -184.32 73. D(H 13,C 2,C 1,H 12) 175.82 0.000494 -7.36 168.47 74. D(H 13,C 2,C 1,C 0) -63.71 0.000433 -5.81 -69.52 75. D(C 3,C 2,C 1,H 12) -64.45 0.000251 -6.19 -70.64 76. D(C 3,C 2,C 1,C 0) 56.02 0.000190 -4.65 51.37 77. D(H 13,C 2,C 1,H 11) 60.75 0.001004 -5.96 54.79 78. D(C 4,C 3,C 2,H 14) 55.03 -0.000126 -0.69 54.34 79. D(C 8,C 3,C 2,C 1) -55.87 0.000254 -1.28 -57.15 80. D(C 4,C 3,C 2,C 1) 178.11 0.000404 -0.99 177.12 81. D(C 4,C 3,C 2,H 13) -62.02 0.000185 0.38 -61.64 82. D(C 8,C 3,C 2,H 14) -178.95 -0.000276 -0.98 -179.93 83. D(C 8,C 3,C 2,H 13) 64.00 0.000035 0.09 64.09 84. D(H 16,C 4,C 3,C 8) 55.89 -0.000128 -0.74 55.15 85. D(H 16,C 4,C 3,C 2) -176.91 0.000283 -1.09 -178.00 86. D(C 5,C 4,C 3,H 15) 122.78 0.000198 -0.30 122.49 87. D(C 5,C 4,C 3,C 8) -122.87 -0.000143 -0.52 -123.39 88. D(C 5,C 4,C 3,C 2) 4.33 0.000268 -0.86 3.47 89. D(H 17,C 5,C 4,H 16) -179.72 0.000053 -0.13 -179.84 90. D(H 17,C 5,C 4,C 3) -0.98 0.000066 -0.36 -1.34 91. D(C 6,C 5,C 4,H 16) 0.27 0.000018 -0.02 0.25 92. D(C 6,C 5,C 4,C 3) 179.01 0.000031 -0.25 178.76 93. D(H 18,C 6,C 5,H 17) 179.94 -0.000010 0.01 179.94 94. D(H 18,C 6,C 5,C 4) -0.05 0.000024 -0.10 -0.16 95. D(C 7,C 6,C 5,H 17) -0.05 -0.000011 0.01 -0.04 96. D(C 7,C 6,C 5,C 4) 179.96 0.000023 -0.10 179.86 97. D(H 19,C 7,C 6,C 5) -0.03 0.000005 -0.02 -0.04 98. D(H 20,C 7,C 6,H 18) -0.02 0.000000 -0.00 -0.02 99. D(H 20,C 7,C 6,C 5) 179.97 0.000001 -0.00 179.96 100. D(H 19,C 7,C 6,H 18) 179.99 0.000004 -0.02 179.98 101. D(H 21,C 8,C 3,H 15) 145.88 -0.001044 5.80 151.69 102. D(H 21,C 8,C 3,C 4) 31.52 -0.000328 5.43 36.95 103. D(H 21,C 8,C 3,C 2) -97.56 -0.000738 5.85 -91.71 104. D(C 9,C 8,C 3,H 15) -90.38 -0.001075 5.88 -84.49 105. D(C 9,C 8,C 3,C 4) 155.26 -0.000358 5.51 160.77 106. D(C 9,C 8,C 3,C 2) 26.18 -0.000768 5.92 32.11 107. D(H 23,C 9,C 8,H 21) -52.21 0.000791 -6.26 -58.47 108. D(H 23,C 9,C 8,C 3) -176.39 0.000656 -6.18 -182.57 109. D(C 0,C 9,C 8,H 22) -119.19 0.000721 -5.44 -124.64 110. D(C 0,C 9,C 8,H 21) 127.55 0.000935 -5.83 121.72 111. D(C 0,C 9,C 8,C 3) 3.37 0.000800 -5.75 -2.38 112. D(H 23,C 9,C 0,H 10) -0.70 -0.000137 -0.29 -0.99 113. D(H 23,C 9,C 0,C 1) 177.02 -0.000084 0.14 177.16 114. D(C 8,C 9,C 0,H 10) 179.55 -0.000282 -0.73 178.82 115. D(C 8,C 9,C 0,C 1) -2.73 -0.000229 -0.31 -3.04 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.366 %) Internal coordinates : 0.000 s ( 0.448 %) B/P matrices and projection : 0.003 s (58.425 %) Hessian update/contruction : 0.000 s ( 5.718 %) Making the step : 0.001 s (14.632 %) Converting the step to Cartesian: 0.000 s ( 1.689 %) Storing new data : 0.000 s ( 0.427 %) Checking convergence : 0.000 s ( 0.448 %) Final printing : 0.001 s (17.786 %) Total time : 0.005 s Time for energy+gradient : 5.670 s Time for complete geometry iter : 6.325 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.183369 0.014419 -0.114693 C -2.346612 1.047173 -0.818285 C -0.879812 0.951768 -0.409457 C -0.358116 -0.482943 -0.551943 C 1.097609 -0.664439 -0.235014 C 1.968172 0.270031 0.216323 C 3.363035 -0.000559 0.523331 C 4.258328 0.906117 0.971914 C -1.206807 -1.488148 0.285828 C -2.657858 -1.111275 0.405688 H -4.263307 0.206648 0.002248 H -2.758153 2.064336 -0.645519 H -2.433662 0.921076 -1.925139 H -0.762315 1.280143 0.647362 H -0.250851 1.631553 -1.021302 H -0.494403 -0.784680 -1.618726 H 1.479337 -1.693848 -0.371257 H 1.632733 1.310752 0.370354 H 3.696823 -1.043612 0.369374 H 3.985299 1.960417 1.144202 H 5.302906 0.636071 1.186739 H -0.765267 -1.610756 1.302281 H -1.123152 -2.500253 -0.172004 H -3.300557 -1.819992 0.954352 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.015695 0.027248 -0.216739 1 C 6.0000 0 12.011 -4.434454 1.978871 -1.546335 2 C 6.0000 0 12.011 -1.662605 1.798582 -0.773761 3 C 6.0000 0 12.011 -0.676741 -0.912630 -1.043021 4 C 6.0000 0 12.011 2.074180 -1.255608 -0.444112 5 C 6.0000 0 12.011 3.719307 0.510284 0.408790 6 C 6.0000 0 12.011 6.355215 -0.001057 0.988952 7 C 6.0000 0 12.011 8.047073 1.712313 1.836650 8 C 6.0000 0 12.011 -2.280534 -2.812192 0.540137 9 C 6.0000 0 12.011 -5.022624 -2.100005 0.766638 10 H 1.0000 0 1.008 -8.056482 0.390509 0.004247 11 H 1.0000 0 1.008 -5.212154 3.901029 -1.219853 12 H 1.0000 0 1.008 -4.598955 1.740582 -3.637985 13 H 1.0000 0 1.008 -1.440566 2.419119 1.223336 14 H 1.0000 0 1.008 -0.474040 3.083189 -1.929980 15 H 1.0000 0 1.008 -0.934287 -1.482831 -3.058948 16 H 1.0000 0 1.008 2.795542 -3.200909 -0.701574 17 H 1.0000 0 1.008 3.085418 2.476962 0.699867 18 H 1.0000 0 1.008 6.985984 -1.972141 0.698016 19 H 1.0000 0 1.008 7.531123 3.704651 2.162229 20 H 1.0000 0 1.008 10.021040 1.202000 2.242611 21 H 1.0000 0 1.008 -1.446146 -3.043887 2.460955 22 H 1.0000 0 1.008 -2.122449 -4.724793 -0.325040 23 H 1.0000 0 1.008 -6.237149 -3.439287 1.803464 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503923415491 0.00000000 0.00000000 C 2 1 0 1.525694631550 111.50612927 0.00000000 C 3 2 1 1.533253519016 111.14512422 51.34373379 C 4 3 2 1.500839054844 115.05957425 177.18220105 C 5 4 3 1.354555333318 127.61185825 3.41412102 C 6 5 4 1.453655606493 123.96280553 178.76342639 C 7 6 5 1.350865341455 125.53115847 179.86330293 C 4 3 2 1.559671269695 111.59293501 302.94786994 C 1 2 3 1.346901477905 122.52022477 338.11785530 H 1 2 3 1.103128757679 118.33435309 156.27127584 H 2 1 3 1.110780812159 110.48280140 234.98734256 H 2 1 3 1.117408923905 110.03419282 121.66588265 H 3 2 1 1.112879389457 109.72566741 290.49519519 H 3 2 1 1.109979313731 111.02439494 173.12064711 H 4 3 2 1.116980173096 107.45841952 58.52368770 H 5 4 3 1.106328020163 114.90950023 181.95536376 H 6 5 4 1.104239947932 120.09486722 358.66146401 H 7 6 5 1.105928039561 115.83437688 359.84450311 H 8 7 6 1.102622739360 121.97466444 359.95669065 H 8 7 6 1.100099252076 121.96459113 179.96478317 H 9 4 3 1.114974003070 110.18593734 268.29715184 H 9 4 3 1.113985879053 108.90092089 154.60524188 H 10 1 2 1.102893972886 120.12585444 177.17502538 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842003381670 0.00000000 0.00000000 C 2 1 0 2.883145017624 111.50612927 0.00000000 C 3 2 1 2.897429244812 111.14512422 51.34373379 C 4 3 2 2.836174784748 115.05957425 177.18220105 C 5 4 3 2.559738613213 127.61185825 3.41412102 C 6 5 4 2.747010989311 123.96280553 178.76342639 C 7 6 5 2.552765539155 125.53115847 179.86330293 C 4 3 2 2.947351558668 111.59293501 302.94786994 C 1 2 3 2.545274922615 122.52022477 338.11785530 H 1 2 3 2.084611242467 118.33435309 156.27127584 H 2 1 3 2.099071529795 110.48280140 234.98734256 H 2 1 3 2.111596845779 110.03419282 121.66588265 H 3 2 1 2.103037266159 109.72566741 290.49519519 H 3 2 1 2.097556917269 111.02439494 173.12064711 H 4 3 2 2.110786624171 107.45841952 58.52368770 H 5 4 3 2.090656972391 114.90950023 181.95536376 H 6 5 4 2.086711087727 120.09486722 358.66146401 H 7 6 5 2.089901118594 115.83437688 359.84450311 H 8 7 6 2.083655006424 121.97466444 359.95669065 H 8 7 6 2.078886306555 121.96459113 179.96478317 H 9 4 3 2.106995512243 110.18593734 268.29715184 H 9 4 3 2.105128228465 108.90092089 154.60524188 H 10 1 2 2.084167563508 120.12585444 177.17502538 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4620 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11535 la=0 lb=0: 1536 shell pairs la=1 lb=0: 1742 shell pairs la=1 lb=1: 515 shell pairs la=2 lb=0: 499 shell pairs la=2 lb=1: 284 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.52 MB left = 4086.48 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.442692937326 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.716e-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 ... 104769 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4365 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6203975842027489 0.00e+00 1.02e-03 8.57e-03 3.25e-02 0.700 0.1 2 -388.6227515111873458 -2.35e-03 9.58e-04 7.78e-03 2.52e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6245924808541190 -1.84e-03 7.54e-04 5.88e-03 1.83e-02 0.700 0.1 4 -388.6259067917305288 -1.31e-03 1.88e-03 1.41e-02 1.30e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6289910184911491 -3.08e-03 8.47e-05 4.86e-04 3.54e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6289940299791965 -3.01e-06 8.17e-05 5.76e-04 2.08e-04 0.1 7 -388.6289948430425625 -8.13e-07 2.32e-05 1.89e-04 2.48e-05 0.1 8 -388.6289947988242943 4.42e-08 1.57e-05 9.56e-05 4.54e-05 0.1 9 -388.6289948989603431 -1.00e-07 9.43e-06 9.82e-05 2.02e-05 0.1 10 -388.6289948685629838 3.04e-08 6.76e-06 6.59e-05 4.05e-05 0.1 11 -388.6289949021754069 -3.36e-08 2.73e-06 4.31e-05 6.28e-06 0.1 12 -388.6289948991956749 2.98e-09 1.98e-06 3.00e-05 1.51e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62899490243404 Eh -10575.13258 eV Components: Nuclear Repulsion : 485.44269293732606 Eh 13209.56724 eV Electronic Energy : -874.07168783976010 Eh -23784.69982 eV One Electron Energy: -1485.04057737567314 Eh -40410.00852 eV Two Electron Energy: 610.96888953591304 Eh 16625.30870 eV Virial components: Potential Energy : -772.56092929527949 Eh -21022.45165 eV Kinetic Energy : 383.93193439284539 Eh 10447.31907 eV Virial Ratio : 2.01223409695528 DFT components: N(Alpha) : 37.000032501380 electrons N(Beta) : 37.000032501380 electrons N(Total) : 74.000065002761 electrons E(X) : -56.327794912407 Eh E(C) : -2.427687579455 Eh E(XC) : -58.755482491862 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.9797e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9998e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.9819e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.5443e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5056e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6764e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023062965 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.652057867210 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000443441 0.000061032 0.000020653 2 C : -0.000273683 0.000329022 -0.000178388 3 C : -0.000046590 0.000349802 -0.000093760 4 C : 0.000040757 -0.000114815 -0.000141704 5 C : 0.000266832 -0.000203970 -0.000105974 6 C : 0.000344604 0.000075552 0.000031789 7 C : 0.000322270 -0.000016734 0.000064890 8 C : 0.000298591 0.000133188 0.000109015 9 C : -0.000087444 -0.000410613 0.000127528 10 C : -0.000368276 -0.000265767 0.000173653 11 H : -0.000119661 0.000012055 0.000012477 12 H : -0.000064439 0.000101065 -0.000024970 13 H : -0.000071753 0.000080828 -0.000079158 14 H : -0.000033489 0.000111294 0.000026174 15 H : -0.000008926 0.000124664 -0.000069262 16 H : 0.000035162 -0.000044748 -0.000085123 17 H : 0.000069926 -0.000076894 -0.000029927 18 H : 0.000087182 0.000047051 0.000022778 19 H : 0.000074703 -0.000008753 0.000015140 20 H : 0.000068496 0.000034177 0.000026671 21 H : 0.000055398 0.000015122 0.000019046 22 H : -0.000033603 -0.000114768 0.000089978 23 H : -0.000025604 -0.000144200 0.000011391 24 H : -0.000087011 -0.000073592 0.000057082 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 ... 0.0012963801 RMS gradient ... 0.0001527799 MAX gradient ... 0.0004434408 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002283207 -0.000082232 -0.001155914 2 C : 0.003023005 -0.001688491 0.004813445 3 C : -0.004260328 -0.000758183 -0.001177076 4 C : 0.001612117 0.003084924 -0.001069701 5 C : -0.000738011 0.001569306 0.000683139 6 C : -0.000844533 -0.003189315 -0.000827240 7 C : 0.000028776 0.003295142 0.000830162 8 C : -0.001756407 -0.002827315 -0.001126266 9 C : -0.001735079 -0.000799233 0.000196646 10 C : -0.002269007 0.001404082 0.000561691 11 H : 0.000131664 -0.000174810 0.000755450 12 H : -0.001279771 -0.000262713 -0.003066932 13 H : 0.000127646 0.001435408 -0.000428424 14 H : 0.000664373 0.000374099 0.000058082 15 H : 0.000908065 -0.000541176 0.000193080 16 H : 0.000580387 -0.001120690 0.000247008 17 H : -0.000142351 0.000596145 0.000086515 18 H : 0.000699314 0.000038705 0.000146012 19 H : -0.000059365 0.000073979 0.000003640 20 H : 0.001443726 0.000003709 0.000369712 21 H : -0.000052269 0.001165962 0.000257343 22 H : 0.000325047 -0.001607174 -0.000337158 23 H : 0.000074515 0.000003361 -0.000497872 24 H : 0.001235279 0.000006507 0.000484659 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002405706 -0.0001467173 -0.0001305069 Norm of the Cartesian gradient ... 0.0123248641 RMS gradient ... 0.0014524992 MAX gradient ... 0.0048134447 ------- TIMINGS ------- Total SCF gradient time .... 0.824 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.044 sec ( 5.4%) RI-J Coulomb gradient .... 0.211 sec ( 25.6%) XC gradient .... 0.526 sec ( 63.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.652057867 Eh Current gradient norm .... 0.012324864 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 .... 0.886276374 Lowest eigenvalues of augmented Hessian: -0.001441233 0.004023049 0.013803003 0.016156049 0.021772478 Length of the computed step .... 0.522587285 The final length of the internal step .... 0.522587285 Converting the step to Cartesian space: Initial RMS(Int)= 0.0487315156 Transforming coordinates: Iter 0: RMS(Cart)= 0.1028476402 RMS(Int)= 0.8280799087 Iter 5: RMS(Cart)= 0.0000006989 RMS(Int)= 0.0000004359 done Storing new coordinates .... done The predicted energy change is .... -0.000917415 Previously predicted energy change .... -0.001108535 Actually observed energy change .... -0.001388665 Ratio of predicted to observed change .... 1.252702723 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0013886651 0.0000050000 NO RMS gradient 0.0007314274 0.0001000000 NO MAX gradient 0.0026461378 0.0003000000 NO RMS step 0.0487315156 0.0020000000 NO MAX step 0.1288063193 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0108 Max(Angles) 0.97 Max(Dihed) 7.38 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) 1.5039 -0.000635 -0.0015 1.5024 2. B(C 2,C 1) 1.5257 -0.002646 0.0011 1.5268 3. B(C 3,C 2) 1.5333 -0.000977 -0.0018 1.5314 4. B(C 4,C 3) 1.5008 -0.001379 0.0009 1.5017 5. B(C 5,C 4) 1.3546 -0.001455 -0.0003 1.3542 6. B(C 6,C 5) 1.4537 -0.000628 0.0014 1.4550 7. B(C 7,C 6) 1.3509 -0.001520 -0.0001 1.3508 8. B(C 8,C 3) 1.5597 0.001419 -0.0108 1.5489 9. B(C 9,C 8) 1.5040 -0.000496 -0.0019 1.5021 10. B(C 9,C 0) 1.3469 -0.001122 -0.0002 1.3467 11. B(H 10,C 0) 1.1031 -0.000079 0.0000 1.1032 12. B(H 11,C 1) 1.1108 -0.000242 0.0013 1.1121 13. B(H 12,C 1) 1.1174 0.000248 -0.0006 1.1168 14. B(H 13,C 2) 1.1129 0.000239 0.0001 1.1130 15. B(H 14,C 2) 1.1100 0.000075 0.0005 1.1105 16. B(H 15,C 3) 1.1170 -0.000003 0.0006 1.1176 17. B(H 16,C 4) 1.1063 -0.000615 -0.0012 1.1051 18. B(H 17,C 5) 1.1042 -0.000155 -0.0009 1.1034 19. B(H 18,C 6) 1.1059 -0.000089 -0.0009 1.1051 20. B(H 19,C 7) 1.1026 -0.000296 -0.0005 1.1021 21. B(H 20,C 7) 1.1001 -0.000286 0.0000 1.1001 22. B(H 21,C 8) 1.1150 -0.000004 0.0010 1.1160 23. B(H 22,C 8) 1.1140 0.000210 0.0000 1.1140 24. B(H 23,C 9) 1.1029 -0.000482 -0.0001 1.1028 25. A(C 9,C 0,H 10) 119.12 -0.001059 -0.02 119.10 26. A(C 1,C 0,H 10) 118.33 -0.000034 -0.40 117.93 27. A(C 1,C 0,C 9) 122.52 0.001097 0.44 122.96 28. A(C 0,C 1,C 2) 111.51 -0.000174 0.81 112.32 29. A(H 11,C 1,H 12) 103.21 -0.001581 -0.06 103.15 30. A(C 0,C 1,H 11) 110.48 0.000009 -0.54 109.94 31. A(C 0,C 1,H 12) 110.03 0.000677 0.11 110.15 32. A(C 2,C 1,H 12) 109.47 -0.000232 0.55 110.01 33. A(C 2,C 1,H 11) 111.83 0.001217 -0.97 110.85 34. A(H 13,C 2,H 14) 106.43 -0.000021 -0.48 105.95 35. A(C 3,C 2,H 14) 109.21 -0.001307 0.27 109.48 36. A(C 1,C 2,H 14) 111.02 0.000960 -0.70 110.32 37. A(C 1,C 2,C 3) 111.15 -0.000039 0.47 111.62 38. A(C 3,C 2,H 13) 109.17 0.000042 0.09 109.26 39. A(C 1,C 2,H 13) 109.73 0.000350 0.27 110.00 40. A(C 2,C 3,C 4) 115.06 -0.000092 -0.10 114.95 41. A(C 2,C 3,H 15) 107.46 0.000379 0.09 107.55 42. A(C 8,C 3,H 15) 105.81 -0.000483 -0.07 105.74 43. A(C 4,C 3,C 8) 109.66 -0.000400 0.30 109.96 44. A(C 2,C 3,C 8) 111.59 0.000462 -0.60 110.99 45. A(C 4,C 3,H 15) 106.70 0.000101 0.43 107.13 46. A(C 5,C 4,H 16) 117.46 -0.000505 0.07 117.54 47. A(C 3,C 4,H 16) 114.91 -0.000355 0.19 115.10 48. A(C 3,C 4,C 5) 127.61 0.000862 -0.26 127.35 49. A(C 6,C 5,H 17) 115.94 -0.001013 0.20 116.14 50. A(C 4,C 5,H 17) 120.09 0.000441 0.05 120.15 51. A(C 4,C 5,C 6) 123.96 0.000572 -0.25 123.71 52. A(C 5,C 6,H 18) 115.83 -0.001030 0.37 116.21 53. A(C 5,C 6,C 7) 125.53 0.001986 -0.42 125.11 54. A(C 7,C 6,H 18) 118.63 -0.000956 0.05 118.68 55. A(H 19,C 7,H 20) 116.06 -0.001819 -0.04 116.02 56. A(C 6,C 7,H 20) 121.96 0.000594 -0.08 121.88 57. A(C 6,C 7,H 19) 121.97 0.001225 0.12 122.09 58. A(H 21,C 8,H 22) 104.18 0.000029 0.13 104.31 59. A(C 3,C 8,C 9) 113.97 -0.000761 -0.41 113.56 60. A(C 9,C 8,H 22) 109.44 0.000129 0.21 109.65 61. A(C 3,C 8,H 22) 108.90 0.000035 0.06 108.96 62. A(C 9,C 8,H 21) 109.69 0.000148 0.21 109.90 63. A(C 3,C 8,H 21) 110.19 0.000490 -0.15 110.03 64. A(C 0,C 9,C 8) 123.72 -0.000580 0.22 123.94 65. A(C 8,C 9,H 23) 116.16 -0.000804 0.08 116.24 66. A(C 0,C 9,H 23) 120.13 0.001384 -0.31 119.82 67. D(H 11,C 1,C 0,C 9) -146.89 -0.001710 6.29 -140.61 68. D(H 12,C 1,C 0,C 9) 99.78 -0.000193 6.63 106.41 69. D(C 2,C 1,C 0,C 9) -21.88 -0.000247 5.28 -16.60 70. D(H 11,C 1,C 0,H 10) 31.26 -0.001556 6.96 38.22 71. D(C 2,C 1,C 0,H 10) 156.27 -0.000093 5.96 162.23 72. D(C 3,C 2,C 1,H 11) 175.60 0.000893 -4.84 170.77 73. D(H 13,C 2,C 1,H 12) 168.50 -0.000742 -5.82 162.69 74. D(H 13,C 2,C 1,C 0) -69.50 -0.000161 -4.78 -74.28 75. D(C 3,C 2,C 1,H 12) -70.65 -0.000482 -5.16 -75.81 76. D(C 3,C 2,C 1,C 0) 51.34 0.000099 -4.12 47.22 77. D(H 13,C 2,C 1,H 11) 54.76 0.000633 -5.50 49.26 78. D(C 4,C 3,C 2,H 14) 54.35 -0.000117 -1.49 52.86 79. D(C 8,C 3,C 2,C 1) -57.05 -0.000057 -2.11 -59.16 80. D(C 4,C 3,C 2,C 1) 177.18 0.000172 -1.91 175.27 81. D(C 4,C 3,C 2,H 13) -61.64 0.000612 -1.16 -62.80 82. D(C 8,C 3,C 2,H 14) -179.88 -0.000346 -1.69 -181.57 83. D(C 8,C 3,C 2,H 13) 64.12 0.000383 -1.35 62.77 84. D(H 16,C 4,C 3,C 8) 55.20 -0.000159 -0.33 54.87 85. D(H 16,C 4,C 3,C 2) -178.04 0.000057 -0.98 -179.02 86. D(C 5,C 4,C 3,H 15) 122.50 0.000492 -0.54 121.96 87. D(C 5,C 4,C 3,C 8) -123.34 -0.000216 -0.24 -123.58 88. D(C 5,C 4,C 3,C 2) 3.41 0.000000 -0.89 2.53 89. D(H 17,C 5,C 4,H 16) -179.85 -0.000076 -0.01 -179.86 90. D(H 17,C 5,C 4,C 3) -1.34 -0.000016 -0.10 -1.44 91. D(C 6,C 5,C 4,H 16) 0.25 -0.000066 0.02 0.27 92. D(C 6,C 5,C 4,C 3) 178.76 -0.000005 -0.07 178.69 93. D(H 18,C 6,C 5,H 17) 179.94 -0.000002 0.03 179.97 94. D(H 18,C 6,C 5,C 4) -0.16 -0.000011 0.01 -0.15 95. D(C 7,C 6,C 5,H 17) -0.04 -0.000011 0.06 0.03 96. D(C 7,C 6,C 5,C 4) 179.86 -0.000020 0.05 179.91 97. D(H 19,C 7,C 6,C 5) -0.04 -0.000005 -0.01 -0.05 98. D(H 20,C 7,C 6,H 18) -0.02 -0.000004 0.01 -0.00 99. D(H 20,C 7,C 6,C 5) 179.96 0.000006 -0.02 179.94 100. D(H 19,C 7,C 6,H 18) 179.98 -0.000015 0.03 180.01 101. D(H 21,C 8,C 3,H 15) 151.72 -0.000954 7.38 159.10 102. D(H 21,C 8,C 3,C 4) 36.99 -0.000627 6.75 43.74 103. D(H 21,C 8,C 3,C 2) -91.70 -0.000546 7.12 -84.58 104. D(C 9,C 8,C 3,H 15) -84.48 -0.000938 7.23 -77.24 105. D(C 9,C 8,C 3,C 4) 160.80 -0.000612 6.60 167.40 106. D(C 9,C 8,C 3,C 2) 32.10 -0.000531 6.98 39.08 107. D(H 23,C 9,C 8,H 21) -58.47 0.000590 -7.02 -65.48 108. D(H 23,C 9,C 8,C 3) 177.46 0.000387 -6.68 170.78 109. D(C 0,C 9,C 8,H 22) -124.57 0.000920 -6.50 -131.07 110. D(C 0,C 9,C 8,H 21) 121.70 0.000735 -6.88 114.83 111. D(C 0,C 9,C 8,C 3) -2.37 0.000531 -6.54 -8.91 112. D(H 23,C 9,C 0,H 10) -0.96 -0.000205 -0.37 -1.34 113. D(H 23,C 9,C 0,C 1) 177.18 -0.000030 0.30 177.48 114. D(C 8,C 9,C 0,H 10) 178.86 -0.000358 -0.53 178.32 115. D(C 8,C 9,C 0,C 1) -3.00 -0.000184 0.14 -2.86 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.025 %) Internal coordinates : 0.000 s ( 0.683 %) B/P matrices and projection : 0.002 s (49.795 %) Hessian update/contruction : 0.001 s (12.938 %) Making the step : 0.001 s (19.180 %) Converting the step to Cartesian: 0.000 s ( 2.323 %) Storing new data : 0.000 s ( 0.456 %) Checking convergence : 0.000 s ( 0.569 %) Final printing : 0.001 s (13.007 %) Total time : 0.004 s Time for energy+gradient : 5.396 s Time for complete geometry iter : 6.034 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.192642 -0.019828 -0.198666 C -2.338499 1.065534 -0.790711 C -0.878091 0.947270 -0.361372 C -0.365000 -0.487847 -0.510187 C 1.095343 -0.674323 -0.214046 C 1.974852 0.265575 0.206710 C 3.373735 -0.009894 0.497210 C 4.274998 0.904915 0.916138 C -1.209648 -1.464697 0.344460 C -2.676862 -1.143526 0.335465 H -4.285802 0.128012 -0.188883 H -2.751182 2.063411 -0.524882 H -2.412720 1.049115 -1.904892 H -0.764647 1.270931 0.697458 H -0.241866 1.632782 -0.960083 H -0.526967 -0.795885 -1.572204 H 1.470340 -1.706645 -0.336397 H 1.645965 1.309563 0.345697 H 3.704210 -1.055252 0.358819 H 4.006572 1.962317 1.072714 H 5.322123 0.637245 1.121527 H -0.829477 -1.484237 1.393537 H -1.050142 -2.503241 -0.025685 H -3.344593 -1.891296 0.794931 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.033218 -0.037469 -0.375425 1 C 6.0000 0 12.011 -4.419123 2.013568 -1.494227 2 C 6.0000 0 12.011 -1.659352 1.790081 -0.682895 3 C 6.0000 0 12.011 -0.689751 -0.921898 -0.964114 4 C 6.0000 0 12.011 2.069898 -1.274287 -0.404489 5 C 6.0000 0 12.011 3.731929 0.501864 0.390625 6 C 6.0000 0 12.011 6.375435 -0.018697 0.939590 7 C 6.0000 0 12.011 8.078575 1.710041 1.731250 8 C 6.0000 0 12.011 -2.285904 -2.767876 0.650935 9 C 6.0000 0 12.011 -5.058535 -2.160952 0.633936 10 H 1.0000 0 1.008 -8.098991 0.241907 -0.356937 11 H 1.0000 0 1.008 -5.198981 3.899281 -0.991884 12 H 1.0000 0 1.008 -4.559380 1.982540 -3.599724 13 H 1.0000 0 1.008 -1.444973 2.401711 1.318004 14 H 1.0000 0 1.008 -0.457060 3.085511 -1.814294 15 H 1.0000 0 1.008 -0.995823 -1.504005 -2.971035 16 H 1.0000 0 1.008 2.778540 -3.225091 -0.635698 17 H 1.0000 0 1.008 3.110424 2.474716 0.653273 18 H 1.0000 0 1.008 6.999942 -1.994137 0.678069 19 H 1.0000 0 1.008 7.571323 3.708242 2.027136 20 H 1.0000 0 1.008 10.057356 1.204219 2.119378 21 H 1.0000 0 1.008 -1.567483 -2.804802 2.633404 22 H 1.0000 0 1.008 -1.984480 -4.730439 -0.048537 23 H 1.0000 0 1.008 -6.320365 -3.574031 1.502202 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502693526428 0.00000000 0.00000000 C 2 1 0 1.526796755573 112.14516817 0.00000000 C 3 2 1 1.531329604966 111.45424276 47.17123121 C 4 3 2 1.501690896336 115.02716445 175.32762248 C 5 4 3 1.354245262075 127.34769245 2.45985629 C 6 5 4 1.455042013155 123.71170450 178.68917219 C 7 6 5 1.350796263991 125.11088727 179.90668746 C 4 3 2 1.548575582370 110.78022591 300.94320189 C 1 2 3 1.346856820976 122.76393906 343.40734582 H 1 2 3 1.103154912492 118.03141367 162.23396260 H 2 1 3 1.112083213470 110.05940757 235.99907808 H 2 1 3 1.116771047506 110.16220295 122.94981847 H 3 2 1 1.112990131339 110.02856375 285.73158515 H 3 2 1 1.110478994797 110.40115945 169.12479285 H 4 3 2 1.117587137785 107.58373912 56.08880518 H 5 4 3 1.105115459476 115.09688738 180.91464772 H 6 5 4 1.103356500000 120.14872470 358.56425231 H 7 6 5 1.105051712126 116.20639602 359.85274247 H 8 7 6 1.102119843837 122.09450104 359.95155395 H 8 7 6 1.100138154854 121.88272059 179.94289208 H 9 4 3 1.116008618409 110.12283153 275.41605642 H 9 4 3 1.114012218630 109.06263093 161.51256429 H 10 1 2 1.102784968754 119.93914927 177.47719943 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839679228165 0.00000000 0.00000000 C 2 1 0 2.885227730193 112.14516817 0.00000000 C 3 2 1 2.893793574152 111.45424276 47.17123121 C 4 3 2 2.837784531879 115.02716445 175.32762248 C 5 4 3 2.559152663482 127.34769245 2.45985629 C 6 5 4 2.749630918212 123.71170450 178.68917219 C 7 6 5 2.552635001667 125.11088727 179.90668746 C 4 3 2 2.926383748357 110.78022591 300.94320189 C 1 2 3 2.545190533248 122.76393906 343.40734582 H 1 2 3 2.084660667900 118.03141367 162.23396260 H 2 1 3 2.101532711590 110.05940757 235.99907808 H 2 1 3 2.110391434080 110.16220295 122.94981847 H 3 2 1 2.103246537987 110.02856375 285.73158515 H 3 2 1 2.098501177638 110.40115945 169.12479285 H 4 3 2 2.111933621207 107.58373912 56.08880518 H 5 4 3 2.088365564773 115.09688738 180.91464772 H 6 5 4 2.085041613081 120.14872470 358.56425231 H 7 6 5 2.088245099740 116.20639602 359.85274247 H 8 7 6 2.082704671612 122.09450104 359.95155395 H 8 7 6 2.078959822152 121.88272059 179.94289208 H 9 4 3 2.108950651889 110.12283153 275.41605642 H 9 4 3 2.105178003053 109.06263093 161.51256429 H 10 1 2 2.083961575550 119.93914927 177.47719943 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4615 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11535 la=0 lb=0: 1535 shell pairs la=1 lb=0: 1741 shell pairs la=1 lb=1: 514 shell pairs la=2 lb=0: 497 shell pairs la=2 lb=1: 284 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.52 MB left = 4086.48 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.726424108580 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.612e-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 ... 104757 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4365 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 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: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6197772379296680 0.00e+00 1.09e-03 8.41e-03 3.22e-02 0.700 0.2 2 -388.6225809374288360 -2.80e-03 1.03e-03 8.17e-03 2.50e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6247725706352298 -2.19e-03 8.10e-04 6.46e-03 1.81e-02 0.700 0.1 4 -388.6263371684516983 -1.56e-03 2.02e-03 1.60e-02 1.29e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6300078885073503 -3.67e-03 9.21e-05 5.67e-04 4.04e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6300114450854721 -3.56e-06 8.90e-05 6.58e-04 2.27e-04 0.1 7 -388.6300124431093650 -9.98e-07 1.67e-05 1.40e-04 1.66e-05 0.1 8 -388.6300124090142276 3.41e-08 1.06e-05 1.24e-04 3.26e-05 0.1 9 -388.6300124708571389 -6.18e-08 7.71e-06 7.40e-05 1.87e-05 0.1 10 -388.6300124561986991 1.47e-08 5.58e-06 4.73e-05 4.27e-05 0.1 11 -388.6300124744515756 -1.83e-08 2.02e-06 2.42e-05 3.50e-06 0.1 12 -388.6300124752972920 -8.46e-10 1.38e-06 1.81e-05 8.98e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.63001247687538 Eh -10575.16027 eV Components: Nuclear Repulsion : 485.72642410858003 Eh 13217.28795 eV Electronic Energy : -874.35643658545541 Eh -23792.44822 eV One Electron Energy: -1485.60493087048735 Eh -40425.36535 eV Two Electron Energy: 611.24849428503194 Eh 16632.91713 eV Virial components: Potential Energy : -772.58057766505567 Eh -21022.98631 eV Kinetic Energy : 383.95056518818029 Eh 10447.82604 eV Virial Ratio : 2.01218762964029 DFT components: N(Alpha) : 37.000038798064 electrons N(Beta) : 37.000038798064 electrons N(Total) : 74.000077596128 electrons E(X) : -56.332562466784 Eh E(C) : -2.428207059605 Eh E(XC) : -58.760769526389 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.4572e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8137e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3778e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.0379e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.9774e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2173e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023084096 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.653096572553 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000443399 0.000052061 -0.000003364 2 C : -0.000271081 0.000336564 -0.000172285 3 C : -0.000045667 0.000348476 -0.000079156 4 C : 0.000038892 -0.000115722 -0.000128743 5 C : 0.000262790 -0.000207036 -0.000101122 6 C : 0.000344132 0.000073958 0.000025391 7 C : 0.000323668 -0.000018414 0.000060152 8 C : 0.000301337 0.000134206 0.000102363 9 C : -0.000087738 -0.000400106 0.000144619 10 C : -0.000367525 -0.000272868 0.000151676 11 H : -0.000120703 0.000008861 0.000003098 12 H : -0.000064530 0.000102662 -0.000021313 13 H : -0.000069602 0.000083910 -0.000078685 14 H : -0.000032386 0.000111763 0.000031505 15 H : -0.000009169 0.000124976 -0.000065786 16 H : 0.000032199 -0.000044907 -0.000079359 17 H : 0.000069598 -0.000078208 -0.000029453 18 H : 0.000087796 0.000046630 0.000020264 19 H : 0.000074818 -0.000009118 0.000014091 20 H : 0.000069358 0.000034447 0.000025061 21 H : 0.000055819 0.000015271 0.000017929 22 H : -0.000035312 -0.000108857 0.000096147 23 H : -0.000024073 -0.000141559 0.000018005 24 H : -0.000089223 -0.000076992 0.000048965 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 ... 0.0012894339 RMS gradient ... 0.0001519612 MAX gradient ... 0.0004433988 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001860519 0.000075983 -0.000485518 2 C : 0.002787656 -0.003272465 0.003201878 3 C : -0.004218772 -0.002707935 0.000302406 4 C : -0.000313992 0.001502310 -0.000430483 5 C : 0.000606449 0.000489181 0.000707343 6 C : -0.002104225 -0.001145646 -0.000684308 7 C : 0.000975136 0.001079246 0.000543017 8 C : -0.002609225 -0.002167513 -0.001119707 9 C : -0.001660737 0.001648095 -0.000586064 10 C : -0.000346832 0.001880874 -0.000334749 11 H : 0.000096278 -0.000281995 0.000356752 12 H : -0.000705978 0.000215136 -0.002208926 13 H : -0.000113058 0.001994802 -0.000136818 14 H : 0.000913667 0.001106030 -0.000130308 15 H : 0.000776625 -0.000233547 0.000088558 16 H : 0.000101539 -0.000956373 0.000152034 17 H : -0.000240123 0.001231894 0.000217435 18 H : 0.000562279 -0.000370509 -0.000053681 19 H : 0.000164283 0.000499916 0.000165746 20 H : 0.001651796 -0.000220872 0.000362273 21 H : -0.000121996 0.001086347 0.000200977 22 H : 0.000328882 -0.001306036 0.000121154 23 H : 0.000408238 -0.000127172 -0.000556599 24 H : 0.001201592 -0.000019750 0.000307587 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001509941 -0.0001922360 -0.0002063873 Norm of the Cartesian gradient ... 0.0107702895 RMS gradient ... 0.0012692908 MAX gradient ... 0.0042187717 ------- TIMINGS ------- Total SCF gradient time .... 0.982 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.044 sec ( 4.5%) RI-J Coulomb gradient .... 0.175 sec ( 17.8%) XC gradient .... 0.721 sec ( 73.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.653096573 Eh Current gradient norm .... 0.010770289 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 .... 0.948238176 Lowest eigenvalues of augmented Hessian: -0.000627111 0.003184298 0.013813515 0.016155836 0.021344151 Length of the computed step .... 0.334894778 The final length of the internal step .... 0.334894778 Converting the step to Cartesian space: Initial RMS(Int)= 0.0312290991 Transforming coordinates: Iter 0: RMS(Cart)= 0.0665420786 RMS(Int)= 0.5866522759 Iter 5: RMS(Cart)= 0.0000000600 RMS(Int)= 0.0000000409 done Storing new coordinates .... done The predicted energy change is .... -0.000348722 Previously predicted energy change .... -0.000917415 Actually observed energy change .... -0.001038705 Ratio of predicted to observed change .... 1.132209088 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010387053 0.0000050000 NO RMS gradient 0.0007189325 0.0001000000 NO MAX gradient 0.0027937435 0.0003000000 NO RMS step 0.0312290991 0.0020000000 NO MAX step 0.0932400274 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0048 Max(Angles) 0.80 Max(Dihed) 5.34 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5027 -0.001377 0.0014 1.5041 2. B(C 2,C 1) 1.5268 -0.002794 0.0048 1.5316 3. B(C 3,C 2) 1.5313 -0.001781 0.0010 1.5323 4. B(C 4,C 3) 1.5017 -0.001081 0.0013 1.5030 5. B(C 5,C 4) 1.3542 -0.002001 0.0010 1.3552 6. B(C 6,C 5) 1.4550 0.000033 0.0005 1.4555 7. B(C 7,C 6) 1.3508 -0.001773 0.0011 1.3519 8. B(C 8,C 3) 1.5486 -0.001521 -0.0046 1.5440 9. B(C 9,C 8) 1.5020 -0.001809 0.0010 1.5030 10. B(C 9,C 0) 1.3469 -0.001581 0.0009 1.3477 11. B(H 10,C 0) 1.1032 -0.000130 0.0000 1.1032 12. B(H 11,C 1) 1.1121 -0.000072 0.0006 1.1126 13. B(H 12,C 1) 1.1168 0.000111 -0.0009 1.1158 14. B(H 13,C 2) 1.1130 0.000293 -0.0003 1.1126 15. B(H 14,C 2) 1.1105 0.000251 -0.0002 1.1103 16. B(H 15,C 3) 1.1176 0.000105 0.0002 1.1178 17. B(H 16,C 4) 1.1051 -0.001257 0.0005 1.1056 18. B(H 17,C 5) 1.1034 -0.000524 0.0000 1.1034 19. B(H 18,C 6) 1.1051 -0.000446 -0.0001 1.1049 20. B(H 19,C 7) 1.1021 -0.000562 0.0001 1.1023 21. B(H 20,C 7) 1.1001 -0.000344 0.0002 1.1003 22. B(H 21,C 8) 1.1160 0.000247 0.0002 1.1162 23. B(H 22,C 8) 1.1140 0.000364 -0.0004 1.1136 24. B(H 23,C 9) 1.1028 -0.000585 0.0004 1.1032 25. A(C 9,C 0,H 10) 119.19 -0.000506 0.14 119.33 26. A(C 1,C 0,H 10) 118.03 0.000320 -0.23 117.80 27. A(C 1,C 0,C 9) 122.76 0.000190 0.11 122.87 28. A(C 0,C 1,C 2) 112.15 -0.000363 0.34 112.49 29. A(H 11,C 1,H 12) 103.12 -0.001575 0.69 103.81 30. A(C 0,C 1,H 11) 110.06 0.000241 -0.32 109.74 31. A(C 0,C 1,H 12) 110.16 0.000806 -0.25 109.91 32. A(C 2,C 1,H 12) 110.06 0.000074 0.31 110.37 33. A(C 2,C 1,H 11) 110.93 0.000748 -0.80 110.13 34. A(H 13,C 2,H 14) 105.96 -0.000209 0.07 106.03 35. A(C 3,C 2,H 14) 109.52 -0.001093 0.53 110.05 36. A(C 1,C 2,H 14) 110.40 0.000428 -0.41 109.99 37. A(C 1,C 2,C 3) 111.45 0.000103 0.00 111.46 38. A(C 3,C 2,H 13) 109.32 0.000194 -0.15 109.17 39. A(C 1,C 2,H 13) 110.03 0.000554 -0.09 109.94 40. A(C 2,C 3,C 4) 115.03 -0.000470 0.11 115.14 41. A(C 2,C 3,H 15) 107.58 0.000529 -0.13 107.46 42. A(C 8,C 3,H 15) 105.76 -0.000626 0.16 105.91 43. A(C 4,C 3,C 8) 110.07 -0.000061 0.34 110.41 44. A(C 2,C 3,C 8) 110.78 0.000244 -0.62 110.16 45. A(C 4,C 3,H 15) 107.10 0.000385 0.17 107.27 46. A(C 5,C 4,H 16) 117.54 -0.000209 0.11 117.65 47. A(C 3,C 4,H 16) 115.10 0.000222 0.07 115.17 48. A(C 3,C 4,C 5) 127.35 -0.000011 -0.18 127.17 49. A(C 6,C 5,H 17) 116.14 -0.000298 0.18 116.32 50. A(C 4,C 5,H 17) 120.15 0.000558 -0.10 120.05 51. A(C 4,C 5,C 6) 123.71 -0.000260 -0.09 123.63 52. A(C 5,C 6,H 18) 116.21 -0.000050 0.21 116.41 53. A(C 5,C 6,C 7) 125.11 0.000781 -0.38 124.74 54. A(C 7,C 6,H 18) 118.68 -0.000732 0.17 118.85 55. A(H 19,C 7,H 20) 116.02 -0.001851 0.42 116.44 56. A(C 6,C 7,H 20) 121.88 0.000349 -0.14 121.74 57. A(C 6,C 7,H 19) 122.09 0.001502 -0.28 121.82 58. A(H 21,C 8,H 22) 104.31 -0.000072 0.16 104.48 59. A(C 3,C 8,C 9) 113.24 -0.000571 -0.41 112.83 60. A(C 9,C 8,H 22) 109.71 0.000415 0.17 109.88 61. A(C 3,C 8,H 22) 109.06 -0.000399 0.35 109.41 62. A(C 9,C 8,H 21) 110.01 0.000121 0.05 110.06 63. A(C 3,C 8,H 21) 110.12 0.000547 -0.27 109.85 64. A(C 0,C 9,C 8) 123.70 0.000137 -0.06 123.64 65. A(C 8,C 9,H 23) 116.36 -0.001142 0.36 116.72 66. A(C 0,C 9,H 23) 119.94 0.001005 -0.30 119.64 67. D(H 11,C 1,C 0,C 9) -140.59 -0.001059 3.84 -136.75 68. D(H 12,C 1,C 0,C 9) 106.36 0.000252 3.36 109.71 69. D(C 2,C 1,C 0,C 9) -16.59 -0.000171 2.84 -13.76 70. D(H 11,C 1,C 0,H 10) 38.23 -0.000846 4.49 42.72 71. D(C 2,C 1,C 0,H 10) 162.23 0.000041 3.49 165.72 72. D(C 3,C 2,C 1,H 11) 170.68 0.000858 -2.98 167.70 73. D(H 13,C 2,C 1,H 12) 162.72 -0.001276 -2.26 160.46 74. D(H 13,C 2,C 1,C 0) -74.27 -0.000440 -2.08 -76.35 75. D(C 3,C 2,C 1,H 12) -75.84 -0.000583 -2.42 -78.26 76. D(C 3,C 2,C 1,C 0) 47.17 0.000253 -2.25 44.92 77. D(H 13,C 2,C 1,H 11) 49.25 0.000165 -2.82 46.43 78. D(C 4,C 3,C 2,H 14) 52.87 -0.000118 -1.28 51.59 79. D(C 8,C 3,C 2,C 1) -59.06 -0.000516 -1.45 -60.51 80. D(C 4,C 3,C 2,C 1) 175.33 -0.000262 -1.47 173.86 81. D(C 4,C 3,C 2,H 13) -62.82 0.000636 -1.60 -64.42 82. D(C 8,C 3,C 2,H 14) 178.48 -0.000372 -1.27 177.22 83. D(C 8,C 3,C 2,H 13) 62.79 0.000382 -1.59 61.21 84. D(H 16,C 4,C 3,C 8) 54.93 -0.000092 0.28 55.21 85. D(H 16,C 4,C 3,C 2) -179.09 -0.000184 -0.19 -179.28 86. D(C 5,C 4,C 3,H 15) 121.96 0.000419 -0.24 121.73 87. D(C 5,C 4,C 3,C 8) -123.52 -0.000142 0.20 -123.32 88. D(C 5,C 4,C 3,C 2) 2.46 -0.000234 -0.27 2.19 89. D(H 17,C 5,C 4,H 16) -179.86 -0.000131 0.10 -179.75 90. D(H 17,C 5,C 4,C 3) -1.44 -0.000075 0.18 -1.25 91. D(C 6,C 5,C 4,H 16) 0.27 -0.000110 0.08 0.35 92. D(C 6,C 5,C 4,C 3) 178.69 -0.000054 0.16 178.85 93. D(H 18,C 6,C 5,H 17) 179.97 -0.000004 0.05 180.03 94. D(H 18,C 6,C 5,C 4) -0.15 -0.000023 0.07 -0.07 95. D(C 7,C 6,C 5,H 17) 0.03 -0.000005 0.07 0.10 96. D(C 7,C 6,C 5,C 4) 179.91 -0.000025 0.09 180.00 97. D(H 19,C 7,C 6,C 5) -0.05 -0.000002 -0.00 -0.05 98. D(H 20,C 7,C 6,H 18) -0.00 0.000000 0.00 0.00 99. D(H 20,C 7,C 6,C 5) 179.94 0.000002 -0.01 179.93 100. D(H 19,C 7,C 6,H 18) -179.99 -0.000003 0.01 -179.98 101. D(H 21,C 8,C 3,H 15) 159.13 -0.000615 5.34 164.48 102. D(H 21,C 8,C 3,C 4) 43.76 -0.000698 4.90 48.66 103. D(H 21,C 8,C 3,C 2) -84.58 -0.000219 4.97 -79.62 104. D(C 9,C 8,C 3,H 15) -77.23 -0.000456 4.89 -72.34 105. D(C 9,C 8,C 3,C 4) 167.40 -0.000539 4.45 171.85 106. D(C 9,C 8,C 3,C 2) 39.05 -0.000060 4.51 43.57 107. D(H 23,C 9,C 8,H 21) -65.50 0.000480 -4.87 -70.37 108. D(H 23,C 9,C 8,C 3) 170.80 0.000086 -4.24 166.56 109. D(C 0,C 9,C 8,H 22) -130.99 0.000768 -4.59 -135.59 110. D(C 0,C 9,C 8,H 21) 114.81 0.000555 -4.91 109.89 111. D(C 0,C 9,C 8,C 3) -8.89 0.000161 -4.29 -13.18 112. D(H 23,C 9,C 0,H 10) -1.34 -0.000174 -0.24 -1.58 113. D(H 23,C 9,C 0,C 1) 177.48 0.000051 0.41 177.89 114. D(C 8,C 9,C 0,H 10) 178.35 -0.000258 -0.20 178.15 115. D(C 8,C 9,C 0,C 1) -2.84 -0.000033 0.46 -2.38 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.446 %) Internal coordinates : 0.000 s ( 1.896 %) B/P matrices and projection : 0.002 s (54.066 %) Hessian update/contruction : 0.000 s ( 7.329 %) Making the step : 0.001 s (21.504 %) Converting the step to Cartesian: 0.000 s ( 2.539 %) Storing new data : 0.000 s ( 0.579 %) Checking convergence : 0.000 s ( 0.675 %) Final printing : 0.000 s ( 9.965 %) Total time : 0.003 s Time for energy+gradient : 5.805 s Time for complete geometry iter : 6.454 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.197373 -0.041012 -0.252814 C -2.336109 1.074736 -0.778312 C -0.877295 0.948311 -0.329356 C -0.367799 -0.488638 -0.482556 C 1.096215 -0.681180 -0.202286 C 1.982855 0.260054 0.203405 C 3.385222 -0.018105 0.476456 C 4.288423 0.902554 0.881700 C -1.213658 -1.445860 0.384352 C -2.686899 -1.163823 0.290688 H -4.292100 0.081308 -0.313240 H -2.752722 2.055036 -0.456723 H -2.398530 1.111457 -1.891808 H -0.778567 1.260666 0.733967 H -0.238310 1.643345 -0.913635 H -0.545886 -0.796701 -1.542207 H 1.466332 -1.715845 -0.324502 H 1.655156 1.304495 0.342147 H 3.715057 -1.063475 0.337557 H 4.012639 1.958553 1.035941 H 5.338540 0.637108 1.075436 H -0.879408 -1.390246 1.447878 H -1.009111 -2.498139 0.082820 H -3.366670 -1.934600 0.691748 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.042158 -0.077501 -0.477750 1 C 6.0000 0 12.011 -4.414606 2.030956 -1.470796 2 C 6.0000 0 12.011 -1.657847 1.792048 -0.622393 3 C 6.0000 0 12.011 -0.695040 -0.923392 -0.911898 4 C 6.0000 0 12.011 2.071546 -1.287244 -0.382264 5 C 6.0000 0 12.011 3.747053 0.491430 0.384379 6 C 6.0000 0 12.011 6.397143 -0.034214 0.900372 7 C 6.0000 0 12.011 8.103944 1.705579 1.666171 8 C 6.0000 0 12.011 -2.293482 -2.732279 0.726320 9 C 6.0000 0 12.011 -5.077504 -2.199306 0.549320 10 H 1.0000 0 1.008 -8.110894 0.153650 -0.591937 11 H 1.0000 0 1.008 -5.201891 3.883454 -0.863081 12 H 1.0000 0 1.008 -4.532565 2.100349 -3.574999 13 H 1.0000 0 1.008 -1.471279 2.382313 1.386997 14 H 1.0000 0 1.008 -0.450341 3.105473 -1.726521 15 H 1.0000 0 1.008 -1.031575 -1.505547 -2.914349 16 H 1.0000 0 1.008 2.770965 -3.242477 -0.613220 17 H 1.0000 0 1.008 3.127792 2.465139 0.646564 18 H 1.0000 0 1.008 7.020441 -2.009677 0.637890 19 H 1.0000 0 1.008 7.582788 3.701129 1.957644 20 H 1.0000 0 1.008 10.088379 1.203961 2.032279 21 H 1.0000 0 1.008 -1.661840 -2.627184 2.736094 22 H 1.0000 0 1.008 -1.906943 -4.720799 0.156507 23 H 1.0000 0 1.008 -6.362085 -3.655864 1.307214 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504265479508 0.00000000 0.00000000 C 2 1 0 1.531561975530 112.44039858 0.00000000 C 3 2 1 1.532278898173 111.39631655 44.90460499 C 4 3 2 1.502984434238 115.17467476 173.89102245 C 5 4 3 1.355225684626 127.16581501 2.16193849 C 6 5 4 1.455528474850 123.62626764 178.85024376 C 7 6 5 1.351889953917 124.73548744 179.99685186 C 4 3 2 1.543787654165 110.06843656 299.54748147 C 1 2 3 1.347843468013 122.81375240 346.26114002 H 1 2 3 1.103196427518 117.82535322 165.73905249 H 2 1 3 1.112642802549 109.76396279 237.00107122 H 2 1 3 1.115849080515 109.93671499 123.42951951 H 3 2 1 1.112640907557 109.96751572 283.66149208 H 3 2 1 1.110295715550 110.01341116 167.23902706 H 4 3 2 1.117800732347 107.47303109 54.44496560 H 5 4 3 1.105646208251 115.17227393 180.69472522 H 6 5 4 1.103401231047 120.04960541 358.74793200 H 7 6 5 1.104935459932 116.41236606 359.92709189 H 8 7 6 1.102262139079 121.81792017 359.94754308 H 8 7 6 1.100337177929 121.74233967 179.93047902 H 9 4 3 1.116201045194 109.88164415 280.37757728 H 9 4 3 1.113576593629 109.46428153 166.18200342 H 10 1 2 1.103193577050 119.68652710 177.90020350 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842649788983 0.00000000 0.00000000 C 2 1 0 2.894232690879 112.44039858 0.00000000 C 3 2 1 2.895587478333 111.39631655 44.90460499 C 4 3 2 2.840228964256 115.17467476 173.89102245 C 5 4 3 2.561005393599 127.16581501 2.16193849 C 6 5 4 2.750550197590 123.62626764 178.85024376 C 7 6 5 2.554701776103 124.73548744 179.99685186 C 4 3 2 2.917335875300 110.06843656 299.54748147 C 1 2 3 2.547055025939 122.81375240 346.26114002 H 1 2 3 2.084739119929 117.82535322 165.73905249 H 2 1 3 2.102590181696 109.76396279 237.00107122 H 2 1 3 2.108649168962 109.93671499 123.42951951 H 3 2 1 2.102586600681 109.96751572 283.66149208 H 3 2 1 2.098154830056 110.01341116 167.23902706 H 4 3 2 2.112337256432 107.47303109 54.44496560 H 5 4 3 2.089368534604 115.17227393 180.69472522 H 6 5 4 2.085126142510 120.04960541 358.74793200 H 7 6 5 2.088025414929 116.41236606 359.92709189 H 8 7 6 2.082973570649 121.81792017 359.94754308 H 8 7 6 2.079335921257 121.74233967 179.93047902 H 9 4 3 2.109314285814 109.88164415 280.37757728 H 9 4 3 2.104354791103 109.46428153 166.18200342 H 10 1 2 2.084733733326 119.68652710 177.90020350 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4616 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11527 la=0 lb=0: 1535 shell pairs la=1 lb=0: 1740 shell pairs la=1 lb=1: 516 shell pairs la=2 lb=0: 497 shell pairs la=2 lb=1: 284 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.51 MB left = 4086.49 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.571551516382 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.696e-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 ... 104725 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4364 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6262742795211125 0.00e+00 6.93e-04 5.50e-03 1.81e-02 0.700 0.2 2 -388.6274063850997891 -1.13e-03 6.50e-04 5.30e-03 1.42e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.6282907802849422 -8.84e-04 5.13e-04 4.19e-03 1.05e-02 0.700 0.1 4 -388.6289221006559274 -6.31e-04 1.28e-03 1.04e-02 7.55e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6304032350034277 -1.48e-03 5.89e-05 3.61e-04 2.62e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6304046736179316 -1.44e-06 5.71e-05 4.20e-04 1.45e-04 0.2 7 -388.6304050878147791 -4.14e-07 1.19e-05 9.65e-05 1.35e-05 0.1 8 -388.6304050692444889 1.86e-08 7.88e-06 8.25e-05 3.86e-05 0.1 9 -388.6304050960084169 -2.68e-08 7.02e-06 7.86e-05 2.26e-05 0.1 10 -388.6304050861831456 9.83e-09 4.96e-06 4.68e-05 3.05e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.63040510288454 Eh -10575.17095 eV Components: Nuclear Repulsion : 485.57155151638165 Eh 13213.07366 eV Electronic Energy : -874.20195661926618 Eh -23788.24461 eV One Electron Energy: -1485.30245967295468 Eh -40417.13470 eV Two Electron Energy: 611.10050305368850 Eh 16628.89008 eV Virial components: Potential Energy : -772.56517634693114 Eh -21022.56722 eV Kinetic Energy : 383.93477124404660 Eh 10447.39626 eV Virial Ratio : 2.01223029069137 DFT components: N(Alpha) : 37.000035175148 electrons N(Beta) : 37.000035175148 electrons N(Total) : 74.000070350296 electrons E(X) : -56.328879714211 Eh E(C) : -2.427979573386 Eh E(XC) : -58.756859287598 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.8253e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.6827e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.9637e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6222e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.0534e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.1391e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023083595 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.653488697857 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000442262 0.000046032 -0.000019168 2 C : -0.000268721 0.000339642 -0.000169319 3 C : -0.000045963 0.000347952 -0.000068764 4 C : 0.000037763 -0.000115433 -0.000120067 5 C : 0.000261100 -0.000209475 -0.000098848 6 C : 0.000344577 0.000071873 0.000022019 7 C : 0.000323609 -0.000019493 0.000056209 8 C : 0.000302123 0.000134723 0.000098173 9 C : -0.000088579 -0.000391359 0.000156726 10 C : -0.000366164 -0.000277199 0.000137657 11 H : -0.000121079 0.000006873 -0.000003070 12 H : -0.000064723 0.000103523 -0.000019678 13 H : -0.000068407 0.000085470 -0.000078247 14 H : -0.000032157 0.000111603 0.000034606 15 H : -0.000009447 0.000126144 -0.000063139 16 H : 0.000030236 -0.000044402 -0.000075438 17 H : 0.000069402 -0.000079178 -0.000029699 18 H : 0.000088268 0.000046127 0.000019063 19 H : 0.000074688 -0.000009463 0.000013070 20 H : 0.000069918 0.000034490 0.000024118 21 H : 0.000056056 0.000015349 0.000017145 22 H : -0.000036469 -0.000104496 0.000099849 23 H : -0.000023318 -0.000140052 0.000023133 24 H : -0.000090451 -0.000079249 0.000043668 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 ... 0.0012843056 RMS gradient ... 0.0001513569 MAX gradient ... 0.0004422618 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000160685 0.000402035 -0.000032190 2 C : 0.001555570 -0.002680530 0.000468990 3 C : -0.002147143 -0.002278535 0.001364394 4 C : -0.001418414 -0.000125912 -0.000042821 5 C : 0.000947493 -0.000458026 0.000347448 6 C : -0.001634748 0.000668906 -0.000276000 7 C : 0.000869452 -0.000733484 0.000088746 8 C : -0.001949197 -0.000814756 -0.000633450 9 C : -0.000843255 0.002436847 -0.000851582 10 C : 0.000978309 0.001196365 -0.000516719 11 H : 0.000088683 -0.000237957 0.000056667 12 H : -0.000124614 0.000316221 -0.000850988 13 H : -0.000249264 0.001405834 0.000105444 14 H : 0.000680684 0.000983968 -0.000201416 15 H : 0.000387703 0.000069714 0.000079789 16 H : -0.000163975 -0.000409366 0.000031235 17 H : -0.000107692 0.000830696 0.000203402 18 H : 0.000275871 -0.000341638 -0.000096859 19 H : 0.000244889 0.000453712 0.000168930 20 H : 0.001101019 -0.000131481 0.000236757 21 H : -0.000044090 0.000584024 0.000114905 22 H : 0.000192174 -0.000869198 0.000248257 23 H : 0.000518077 -0.000193870 -0.000201497 24 H : 0.000681784 -0.000073568 0.000188558 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001189521 -0.0000810429 -0.0002580513 Norm of the Cartesian gradient ... 0.0073280935 RMS gradient ... 0.0008636241 MAX gradient ... 0.0026805303 ------- TIMINGS ------- Total SCF gradient time .... 0.769 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.044 sec ( 5.7%) RI-J Coulomb gradient .... 0.177 sec ( 23.0%) XC gradient .... 0.516 sec ( 67.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.653488698 Eh Current gradient norm .... 0.007328093 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 .... 0.996437832 Lowest eigenvalues of augmented Hessian: -0.000157812 0.003455769 0.013766021 0.016155845 0.019989577 Length of the computed step .... 0.084632057 The final length of the internal step .... 0.084632057 Converting the step to Cartesian space: Initial RMS(Int)= 0.0078919800 Transforming coordinates: Iter 0: RMS(Cart)= 0.0150983495 RMS(Int)= 0.8286095311 done Storing new coordinates .... done The predicted energy change is .... -0.000079471 Previously predicted energy change .... -0.000348722 Actually observed energy change .... -0.000392125 Ratio of predicted to observed change .... 1.124463889 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003921253 0.0000050000 NO RMS gradient 0.0005050568 0.0001000000 NO MAX gradient 0.0024066692 0.0003000000 NO RMS step 0.0078919800 0.0020000000 NO MAX step 0.0261700223 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0032 Max(Angles) 0.66 Max(Dihed) 1.50 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) 1.5043 -0.000914 0.0016 1.5059 2. B(C 2,C 1) 1.5316 -0.001254 0.0032 1.5348 3. B(C 3,C 2) 1.5323 -0.001229 0.0018 1.5341 4. B(C 4,C 3) 1.5030 -0.000271 0.0004 1.5034 5. B(C 5,C 4) 1.3552 -0.001074 0.0009 1.3561 6. B(C 6,C 5) 1.4555 0.000329 -0.0003 1.4552 7. B(C 7,C 6) 1.3519 -0.000924 0.0009 1.3528 8. B(C 8,C 3) 1.5438 -0.002407 0.0017 1.5455 9. B(C 9,C 8) 1.5029 -0.001528 0.0019 1.5048 10. B(C 9,C 0) 1.3478 -0.000717 0.0005 1.3484 11. B(H 10,C 0) 1.1032 -0.000118 0.0001 1.1033 12. B(H 11,C 1) 1.1126 0.000080 -0.0002 1.1125 13. B(H 12,C 1) 1.1158 -0.000047 -0.0004 1.1155 14. B(H 13,C 2) 1.1126 0.000146 -0.0003 1.1124 15. B(H 14,C 2) 1.1103 0.000223 -0.0004 1.1099 16. B(H 15,C 3) 1.1178 0.000110 -0.0001 1.1177 17. B(H 16,C 4) 1.1056 -0.000837 0.0009 1.1066 18. B(H 17,C 5) 1.1034 -0.000416 0.0005 1.1039 19. B(H 18,C 6) 1.1049 -0.000379 0.0003 1.1053 20. B(H 19,C 7) 1.1023 -0.000366 0.0003 1.1026 21. B(H 20,C 7) 1.1003 -0.000164 0.0001 1.1004 22. B(H 21,C 8) 1.1162 0.000249 -0.0004 1.1159 23. B(H 22,C 8) 1.1136 0.000335 -0.0006 1.1130 24. B(H 23,C 9) 1.1032 -0.000299 0.0003 1.1035 25. A(C 9,C 0,H 10) 119.36 0.000056 0.07 119.43 26. A(C 1,C 0,H 10) 117.83 0.000533 -0.12 117.71 27. A(C 1,C 0,C 9) 122.81 -0.000588 0.05 122.87 28. A(C 0,C 1,C 2) 112.44 -0.000237 0.04 112.48 29. A(H 11,C 1,H 12) 103.80 -0.000923 0.66 104.45 30. A(C 0,C 1,H 11) 109.76 0.000220 -0.09 109.67 31. A(C 0,C 1,H 12) 109.94 0.000511 -0.31 109.62 32. A(C 2,C 1,H 12) 110.40 0.000295 -0.03 110.37 33. A(C 2,C 1,H 11) 110.16 0.000094 -0.25 109.91 34. A(H 13,C 2,H 14) 106.03 -0.000293 0.30 106.33 35. A(C 3,C 2,H 14) 110.06 -0.000448 0.33 110.39 36. A(C 1,C 2,H 14) 110.01 -0.000035 -0.07 109.95 37. A(C 1,C 2,C 3) 111.40 0.000004 -0.09 111.31 38. A(C 3,C 2,H 13) 109.23 0.000242 -0.23 108.99 39. A(C 1,C 2,H 13) 109.97 0.000521 -0.25 109.72 40. A(C 2,C 3,C 4) 115.17 -0.000408 0.13 115.31 41. A(C 2,C 3,H 15) 107.47 0.000339 -0.16 107.31 42. A(C 8,C 3,H 15) 105.91 -0.000378 0.15 106.06 43. A(C 4,C 3,C 8) 110.46 0.000051 0.13 110.59 44. A(C 2,C 3,C 8) 110.07 0.000059 -0.19 109.88 45. A(C 4,C 3,H 15) 107.26 0.000350 -0.05 107.20 46. A(C 5,C 4,H 16) 117.65 0.000020 0.05 117.70 47. A(C 3,C 4,H 16) 115.17 0.000438 -0.04 115.13 48. A(C 3,C 4,C 5) 127.17 -0.000459 -0.01 127.16 49. A(C 6,C 5,H 17) 116.32 0.000175 0.05 116.38 50. A(C 4,C 5,H 17) 120.05 0.000472 -0.13 119.92 51. A(C 4,C 5,C 6) 123.63 -0.000647 0.08 123.70 52. A(C 5,C 6,H 18) 116.41 0.000530 -0.03 116.38 53. A(C 5,C 6,C 7) 124.74 -0.000245 -0.09 124.64 54. A(C 7,C 6,H 18) 118.85 -0.000285 0.12 118.97 55. A(H 19,C 7,H 20) 116.44 -0.001144 0.40 116.84 56. A(C 6,C 7,H 20) 121.74 0.000055 -0.08 121.67 57. A(C 6,C 7,H 19) 121.82 0.001089 -0.33 121.49 58. A(H 21,C 8,H 22) 104.48 -0.000333 0.20 104.68 59. A(C 3,C 8,C 9) 112.69 -0.000236 -0.11 112.58 60. A(C 9,C 8,H 22) 109.91 0.000523 0.03 109.94 61. A(C 3,C 8,H 22) 109.46 -0.000460 0.31 109.77 62. A(C 9,C 8,H 21) 110.09 0.000102 -0.13 109.97 63. A(C 3,C 8,H 21) 109.88 0.000399 -0.27 109.61 64. A(C 0,C 9,C 8) 123.55 0.000542 -0.13 123.42 65. A(C 8,C 9,H 23) 116.76 -0.000927 0.29 117.05 66. A(C 0,C 9,H 23) 119.69 0.000384 -0.16 119.53 67. D(H 11,C 1,C 0,C 9) -136.74 -0.000330 0.61 -136.12 68. D(H 12,C 1,C 0,C 9) 109.69 0.000373 0.07 109.76 69. D(C 2,C 1,C 0,C 9) -13.74 -0.000216 0.25 -13.48 70. D(H 11,C 1,C 0,H 10) 42.74 -0.000145 0.94 43.68 71. D(C 2,C 1,C 0,H 10) 165.74 -0.000030 0.58 166.32 72. D(C 3,C 2,C 1,H 11) 167.68 0.000540 -0.62 167.06 73. D(H 13,C 2,C 1,H 12) 160.49 -0.001016 0.49 160.98 74. D(H 13,C 2,C 1,C 0) -76.34 -0.000306 0.15 -76.19 75. D(C 3,C 2,C 1,H 12) -78.27 -0.000355 0.01 -78.26 76. D(C 3,C 2,C 1,C 0) 44.90 0.000355 -0.34 44.57 77. D(H 13,C 2,C 1,H 11) 46.44 -0.000122 -0.13 46.30 78. D(C 4,C 3,C 2,H 14) 51.59 -0.000090 -0.39 51.20 79. D(C 8,C 3,C 2,C 1) -60.45 -0.000645 -0.21 -60.66 80. D(C 4,C 3,C 2,C 1) 173.89 -0.000443 -0.32 173.57 81. D(C 4,C 3,C 2,H 13) -64.43 0.000377 -0.81 -65.24 82. D(C 8,C 3,C 2,H 14) 177.24 -0.000292 -0.28 176.96 83. D(C 8,C 3,C 2,H 13) 61.22 0.000175 -0.70 60.52 84. D(H 16,C 4,C 3,C 8) 55.24 -0.000040 0.52 55.76 85. D(H 16,C 4,C 3,C 2) -179.31 -0.000240 0.47 -178.84 86. D(C 5,C 4,C 3,H 15) 121.73 0.000169 0.19 121.91 87. D(C 5,C 4,C 3,C 8) -123.29 -0.000058 0.39 -122.90 88. D(C 5,C 4,C 3,C 2) 2.16 -0.000258 0.34 2.50 89. D(H 17,C 5,C 4,H 16) -179.75 -0.000087 0.08 -179.67 90. D(H 17,C 5,C 4,C 3) -1.25 -0.000064 0.21 -1.04 91. D(C 6,C 5,C 4,H 16) 0.35 -0.000080 0.07 0.42 92. D(C 6,C 5,C 4,C 3) 178.85 -0.000057 0.20 179.05 93. D(H 18,C 6,C 5,H 17) -179.97 -0.000003 0.02 -179.96 94. D(H 18,C 6,C 5,C 4) -0.07 -0.000010 0.03 -0.05 95. D(C 7,C 6,C 5,H 17) 0.10 0.000007 -0.00 0.09 96. D(C 7,C 6,C 5,C 4) 180.00 0.000000 0.01 180.00 97. D(H 19,C 7,C 6,C 5) -0.05 -0.000000 0.00 -0.05 98. D(H 20,C 7,C 6,H 18) 0.00 0.000002 -0.01 -0.01 99. D(H 20,C 7,C 6,C 5) 179.93 -0.000007 0.01 179.94 100. D(H 19,C 7,C 6,H 18) -179.98 0.000009 -0.02 -180.00 101. D(H 21,C 8,C 3,H 15) 164.49 -0.000228 1.50 165.99 102. D(H 21,C 8,C 3,C 4) 48.67 -0.000457 1.42 50.09 103. D(H 21,C 8,C 3,C 2) -79.62 -0.000007 1.30 -78.32 104. D(C 9,C 8,C 3,H 15) -72.33 0.000030 1.05 -71.29 105. D(C 9,C 8,C 3,C 4) 171.84 -0.000199 0.97 172.81 106. D(C 9,C 8,C 3,C 2) 43.55 0.000251 0.84 44.40 107. D(H 23,C 9,C 8,H 21) -70.37 0.000330 -1.44 -71.81 108. D(H 23,C 9,C 8,C 3) 166.58 -0.000093 -0.91 165.67 109. D(C 0,C 9,C 8,H 22) -135.55 0.000310 -1.29 -136.84 110. D(C 0,C 9,C 8,H 21) 109.89 0.000357 -1.48 108.41 111. D(C 0,C 9,C 8,C 3) -13.17 -0.000067 -0.94 -14.11 112. D(H 23,C 9,C 0,H 10) -1.57 -0.000117 -0.00 -1.57 113. D(H 23,C 9,C 0,C 1) 177.90 0.000073 0.33 178.23 114. D(C 8,C 9,C 0,H 10) 178.17 -0.000147 0.04 178.21 115. D(C 8,C 9,C 0,C 1) -2.36 0.000043 0.37 -1.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.968 %) Internal coordinates : 0.000 s ( 1.276 %) B/P matrices and projection : 0.001 s (25.335 %) Hessian update/contruction : 0.000 s ( 7.126 %) Making the step : 0.001 s (14.823 %) Converting the step to Cartesian: 0.000 s ( 1.495 %) Storing new data : 0.000 s ( 0.484 %) Checking convergence : 0.000 s ( 0.616 %) Final printing : 0.002 s (47.834 %) Total time : 0.005 s Time for energy+gradient : 5.657 s Time for complete geometry iter : 6.286 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.199397 -0.044747 -0.261504 C -2.337317 1.076261 -0.778923 C -0.876479 0.951081 -0.325535 C -0.366558 -0.487800 -0.477677 C 1.098464 -0.682608 -0.202051 C 1.987171 0.256970 0.205795 C 3.391037 -0.020248 0.470276 C 4.293495 0.901549 0.877556 C -1.214675 -1.441608 0.393878 C -2.690331 -1.168161 0.283426 H -4.293795 0.074006 -0.335255 H -2.754618 2.052765 -0.447436 H -2.396715 1.111802 -1.892228 H -0.786666 1.256664 0.740246 H -0.238978 1.650482 -0.905377 H -0.547261 -0.794380 -1.537198 H 1.467594 -1.717633 -0.332345 H 1.657090 1.300017 0.352825 H 3.721821 -1.064431 0.322357 H 4.008816 1.954580 1.038066 H 5.345213 0.637121 1.064416 H -0.891386 -1.362183 1.458912 H -1.002276 -2.497296 0.112592 H -3.374247 -1.942203 0.671840 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.045984 -0.084560 -0.494171 1 C 6.0000 0 12.011 -4.416889 2.033838 -1.471951 2 C 6.0000 0 12.011 -1.656306 1.797282 -0.615171 3 C 6.0000 0 12.011 -0.692694 -0.921808 -0.902679 4 C 6.0000 0 12.011 2.075797 -1.289943 -0.381822 5 C 6.0000 0 12.011 3.755209 0.485604 0.388895 6 C 6.0000 0 12.011 6.408132 -0.038264 0.888693 7 C 6.0000 0 12.011 8.113530 1.703680 1.658340 8 C 6.0000 0 12.011 -2.295404 -2.724244 0.744321 9 C 6.0000 0 12.011 -5.083989 -2.207504 0.535598 10 H 1.0000 0 1.008 -8.114096 0.139852 -0.633541 11 H 1.0000 0 1.008 -5.205474 3.879164 -0.845531 12 H 1.0000 0 1.008 -4.529134 2.101002 -3.575793 13 H 1.0000 0 1.008 -1.486584 2.374750 1.398863 14 H 1.0000 0 1.008 -0.451604 3.118959 -1.710914 15 H 1.0000 0 1.008 -1.034173 -1.501160 -2.904884 16 H 1.0000 0 1.008 2.773350 -3.245857 -0.628041 17 H 1.0000 0 1.008 3.131446 2.456676 0.666742 18 H 1.0000 0 1.008 7.033223 -2.011483 0.609167 19 H 1.0000 0 1.008 7.575565 3.693621 1.961660 20 H 1.0000 0 1.008 10.100988 1.203985 2.011455 21 H 1.0000 0 1.008 -1.684475 -2.574153 2.756945 22 H 1.0000 0 1.008 -1.894027 -4.719206 0.212769 23 H 1.0000 0 1.008 -6.376403 -3.670233 1.269594 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505843128697 0.00000000 0.00000000 C 2 1 0 1.534691232205 112.50152429 0.00000000 C 3 2 1 1.534126323628 111.32114641 44.57993628 C 4 3 2 1.503399601903 115.29335701 173.57631559 C 5 4 3 1.356077316419 127.15546604 2.51626350 C 6 5 4 1.455212107444 123.70367221 179.05387108 C 7 6 5 1.352780991772 124.64460827 180.00449336 C 4 3 2 1.545529591392 109.90744254 299.34288928 C 1 2 3 1.348390102558 122.88524524 346.53803934 H 1 2 3 1.103289461308 117.69589707 166.33356895 H 2 1 3 1.112468087239 109.65286040 237.35432843 H 2 1 3 1.115455292870 109.64432083 123.22897778 H 3 2 1 1.112356138048 109.72491068 283.81420353 H 3 2 1 1.109858950499 109.93848802 167.21814073 H 4 3 2 1.117689620791 107.30994378 54.23846773 H 5 4 3 1.106575657143 115.13018844 181.17609892 H 6 5 4 1.103864803800 119.91967536 358.96136397 H 7 6 5 1.105267151518 116.38293747 359.95509845 H 8 7 6 1.102579226322 121.49148911 359.94986955 H 8 7 6 1.100430915108 121.66596558 179.94390470 H 9 4 3 1.115850727337 109.59222790 281.67774037 H 9 4 3 1.112974754207 109.76295906 167.23749290 H 10 1 2 1.103516396249 119.51582973 178.23065428 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.845631113885 0.00000000 0.00000000 C 2 1 0 2.900146128998 112.50152429 0.00000000 C 3 2 1 2.899078606496 111.32114641 44.57993628 C 4 3 2 2.841013517442 115.29335701 173.57631559 C 5 4 3 2.562614744455 127.15546604 2.51626350 C 6 5 4 2.749952349836 123.70367221 179.05387108 C 7 6 5 2.556385593624 124.64460827 180.00449336 C 4 3 2 2.920627659601 109.90744254 299.34288928 C 1 2 3 2.548088015524 122.88524524 346.53803934 H 1 2 3 2.084914928313 117.69589707 166.33356895 H 2 1 3 2.102260017609 109.65286040 237.35432843 H 2 1 3 2.107905018157 109.64432083 123.22897778 H 3 2 1 2.102048464298 109.72491068 283.81420353 H 3 2 1 2.097329463724 109.93848802 167.21814073 H 4 3 2 2.112127286021 107.30994378 54.23846773 H 5 4 3 2.091124938465 115.13018844 181.17609892 H 6 5 4 2.086002168057 119.91967536 358.96136397 H 7 6 5 2.088652221188 116.38293747 359.95509845 H 8 7 6 2.083572778700 121.49148911 359.94986955 H 8 7 6 2.079513058854 121.66596558 179.94390470 H 9 4 3 2.108652281003 109.59222790 281.67774037 H 9 4 3 2.103217479420 109.76295906 167.23749290 H 10 1 2 2.085343773203 119.51582973 178.23065428 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4615 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11522 la=0 lb=0: 1535 shell pairs la=1 lb=0: 1740 shell pairs la=1 lb=1: 515 shell pairs la=2 lb=0: 497 shell pairs la=2 lb=1: 284 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.51 MB left = 4086.49 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.248879054636 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.785e-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 ... 104739 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4364 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.6303008234805816 0.00e+00 1.83e-04 1.68e-03 5.05e-03 0.700 0.1 2 -388.6303622607372859 -6.14e-05 1.68e-04 1.54e-03 3.91e-03 0.700 0.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -388.6304102394795450 -4.80e-05 4.34e-04 3.91e-03 2.84e-03 0.1 *** Restarting incremental Fock matrix formation *** 4 -388.6305243412486448 -1.14e-04 6.73e-05 4.13e-04 1.28e-04 0.1 5 -388.6305245463929054 -2.05e-07 3.86e-05 3.44e-04 1.33e-04 0.1 6 -388.6305248122635589 -2.66e-07 3.00e-05 3.06e-04 1.33e-04 0.1 7 -388.6305247849269904 2.73e-08 2.07e-05 1.67e-04 1.18e-04 0.1 8 -388.6305249459914535 -1.61e-07 1.35e-05 8.39e-05 2.34e-05 0.1 9 -388.6305249469347132 -9.43e-10 7.18e-06 8.35e-05 4.23e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.63052496459312 Eh -10575.17422 eV Components: Nuclear Repulsion : 485.24887905463646 Eh 13204.29329 eV Electronic Energy : -873.87940401922958 Eh -23779.46751 eV One Electron Energy: -1484.66497639252680 Eh -40399.78789 eV Two Electron Energy: 610.78557237329721 Eh 16620.32039 eV Virial components: Potential Energy : -772.54375458544678 Eh -21021.98430 eV Kinetic Energy : 383.91322962085360 Eh 10446.81008 eV Virial Ratio : 2.01228739980750 DFT components: N(Alpha) : 37.000034479249 electrons N(Beta) : 37.000034479249 electrons N(Total) : 74.000068958497 electrons E(X) : -56.323806654848 Eh E(C) : -2.427522133824 Eh E(XC) : -58.751328788672 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.4326e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.3484e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.1844e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8401e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.2347e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.5778e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023068280 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.653593244474 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000441899 0.000044794 -0.000021891 2 C : -0.000267756 0.000339674 -0.000169378 3 C : -0.000046169 0.000348385 -0.000067196 4 C : 0.000038093 -0.000114985 -0.000118386 5 C : 0.000260748 -0.000210067 -0.000099193 6 C : 0.000344829 0.000070732 0.000022299 7 C : 0.000323030 -0.000019539 0.000054961 8 C : 0.000301581 0.000134739 0.000097624 9 C : -0.000088769 -0.000389025 0.000160099 10 C : -0.000365775 -0.000278174 0.000135628 11 H : -0.000120979 0.000006511 -0.000004182 12 H : -0.000064636 0.000103521 -0.000019660 13 H : -0.000068206 0.000085434 -0.000078102 14 H : -0.000032281 0.000111402 0.000034574 15 H : -0.000009622 0.000126801 -0.000062686 16 H : 0.000030198 -0.000044088 -0.000074860 17 H : 0.000069255 -0.000079367 -0.000030283 18 H : 0.000088324 0.000045860 0.000019285 19 H : 0.000074544 -0.000009561 0.000012638 20 H : 0.000070031 0.000034406 0.000024047 21 H : 0.000056074 0.000015362 0.000016952 22 H : -0.000036782 -0.000103413 0.000100548 23 H : -0.000023248 -0.000139822 0.000024628 24 H : -0.000090586 -0.000079582 0.000042536 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 ... 0.0012830692 RMS gradient ... 0.0001512112 MAX gradient ... 0.0004418987 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000680638 0.000424578 0.000108814 2 C : 0.000482380 -0.001345688 -0.000750966 3 C : -0.000383516 -0.000860683 0.001100220 4 C : -0.000868185 -0.000505228 0.000042064 5 C : 0.000553841 -0.000538071 0.000125315 6 C : -0.000645791 0.000973316 -0.000030141 7 C : 0.000355613 -0.000995208 -0.000129762 8 C : -0.000908978 -0.000030878 -0.000212548 9 C : -0.000155907 0.001270225 -0.000512874 10 C : 0.000770303 0.000468118 -0.000165045 11 H : 0.000066427 -0.000159234 -0.000027445 12 H : 0.000059460 0.000156347 -0.000067046 13 H : -0.000150366 0.000613878 0.000127461 14 H : 0.000320295 0.000485050 -0.000189514 15 H : 0.000050076 0.000175323 0.000054621 16 H : -0.000143622 0.000009267 0.000005088 17 H : 0.000009460 0.000253486 0.000113633 18 H : 0.000093141 -0.000135434 -0.000040498 19 H : 0.000184371 0.000210335 0.000091826 20 H : 0.000489015 -0.000001058 0.000109482 21 H : 0.000027777 0.000190519 0.000052782 22 H : 0.000027919 -0.000459858 0.000077793 23 H : 0.000246075 -0.000139181 0.000033913 24 H : 0.000200849 -0.000059922 0.000082829 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001151664 -0.0000530011 -0.0002869417 Norm of the Cartesian gradient ... 0.0038521562 RMS gradient ... 0.0004539810 MAX gradient ... 0.0013456879 ------- TIMINGS ------- Total SCF gradient time .... 0.728 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.033 sec ( 4.5%) RI-J Coulomb gradient .... 0.173 sec ( 23.8%) XC gradient .... 0.482 sec ( 66.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.653593244 Eh Current gradient norm .... 0.003852156 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 .... 0.999299261 Lowest eigenvalues of augmented Hessian: -0.000047573 0.003641195 0.012923583 0.016156406 0.018489615 Length of the computed step .... 0.037456000 The final length of the internal step .... 0.037456000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0034927900 Transforming coordinates: Iter 0: RMS(Cart)= 0.0073313170 RMS(Int)= 0.8285822393 done Storing new coordinates .... done The predicted energy change is .... -0.000023820 Previously predicted energy change .... -0.000079471 Actually observed energy change .... -0.000104547 Ratio of predicted to observed change .... 1.315531754 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001045466 0.0000050000 NO RMS gradient 0.0002329738 0.0001000000 NO MAX gradient 0.0011797967 0.0003000000 NO RMS step 0.0034927900 0.0020000000 NO MAX step 0.0122341184 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0023 Max(Angles) 0.34 Max(Dihed) 0.70 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) 1.5058 -0.000208 0.0007 1.5065 2. B(C 2,C 1) 1.5347 -0.000014 0.0008 1.5355 3. B(C 3,C 2) 1.5341 -0.000316 0.0010 1.5351 4. B(C 4,C 3) 1.5034 0.000175 -0.0003 1.5031 5. B(C 5,C 4) 1.3561 -0.000158 0.0003 1.3564 6. B(C 6,C 5) 1.4552 0.000242 -0.0004 1.4548 7. B(C 7,C 6) 1.3528 -0.000164 0.0004 1.3531 8. B(C 8,C 3) 1.5455 -0.001180 0.0023 1.5479 9. B(C 9,C 8) 1.5048 -0.000502 0.0012 1.5060 10. B(C 9,C 0) 1.3484 -0.000014 0.0001 1.3485 11. B(H 10,C 0) 1.1033 -0.000081 0.0002 1.1035 12. B(H 11,C 1) 1.1125 0.000095 -0.0003 1.1122 13. B(H 12,C 1) 1.1155 -0.000102 0.0001 1.1155 14. B(H 13,C 2) 1.1124 -0.000021 0.0000 1.1124 15. B(H 14,C 2) 1.1099 0.000109 -0.0003 1.1095 16. B(H 15,C 3) 1.1177 0.000016 -0.0000 1.1176 17. B(H 16,C 4) 1.1066 -0.000248 0.0006 1.1072 18. B(H 17,C 5) 1.1039 -0.000160 0.0004 1.1042 19. B(H 18,C 6) 1.1053 -0.000158 0.0003 1.1056 20. B(H 19,C 7) 1.1026 -0.000109 0.0002 1.1028 21. B(H 20,C 7) 1.1004 -0.000011 -0.0000 1.1004 22. B(H 21,C 8) 1.1159 0.000048 -0.0002 1.1157 23. B(H 22,C 8) 1.1130 0.000173 -0.0005 1.1125 24. B(H 23,C 9) 1.1035 -0.000052 0.0001 1.1036 25. A(C 9,C 0,H 10) 119.42 0.000161 -0.01 119.41 26. A(C 1,C 0,H 10) 117.70 0.000423 -0.12 117.58 27. A(C 1,C 0,C 9) 122.89 -0.000584 0.13 123.01 28. A(C 0,C 1,C 2) 112.50 0.000011 0.01 112.51 29. A(H 11,C 1,H 12) 104.45 -0.000308 0.34 104.78 30. A(C 0,C 1,H 11) 109.65 0.000019 -0.00 109.65 31. A(C 0,C 1,H 12) 109.64 0.000217 -0.24 109.41 32. A(C 2,C 1,H 12) 110.37 0.000213 -0.12 110.26 33. A(C 2,C 1,H 11) 109.92 -0.000173 0.02 109.94 34. A(H 13,C 2,H 14) 106.32 -0.000242 0.23 106.56 35. A(C 3,C 2,H 14) 110.38 0.000058 0.11 110.49 36. A(C 1,C 2,H 14) 109.94 -0.000165 0.05 109.98 37. A(C 1,C 2,C 3) 111.32 -0.000094 -0.00 111.32 38. A(C 3,C 2,H 13) 109.02 0.000168 -0.19 108.83 39. A(C 1,C 2,H 13) 109.72 0.000274 -0.19 109.53 40. A(C 2,C 3,C 4) 115.29 -0.000203 0.08 115.37 41. A(C 2,C 3,H 15) 107.31 0.000061 -0.05 107.26 42. A(C 8,C 3,H 15) 106.06 -0.000113 0.07 106.12 43. A(C 4,C 3,C 8) 110.57 0.000099 -0.03 110.55 44. A(C 2,C 3,C 8) 109.91 -0.000010 0.00 109.91 45. A(C 4,C 3,H 15) 107.21 0.000174 -0.07 107.13 46. A(C 5,C 4,H 16) 117.70 0.000054 0.01 117.71 47. A(C 3,C 4,H 16) 115.13 0.000291 -0.07 115.06 48. A(C 3,C 4,C 5) 127.16 -0.000345 0.06 127.21 49. A(C 6,C 5,H 17) 116.38 0.000197 -0.02 116.36 50. A(C 4,C 5,H 17) 119.92 0.000282 -0.09 119.83 51. A(C 4,C 5,C 6) 123.70 -0.000479 0.11 123.81 52. A(C 5,C 6,H 18) 116.38 0.000489 -0.11 116.27 53. A(C 5,C 6,C 7) 124.64 -0.000455 0.06 124.70 54. A(C 7,C 6,H 18) 118.97 -0.000034 0.05 119.02 55. A(H 19,C 7,H 20) 116.84 -0.000479 0.23 117.07 56. A(C 6,C 7,H 20) 121.67 -0.000059 -0.02 121.65 57. A(C 6,C 7,H 19) 121.49 0.000538 -0.21 121.28 58. A(H 21,C 8,H 22) 104.68 -0.000282 0.18 104.86 59. A(C 3,C 8,C 9) 112.62 -0.000027 0.02 112.64 60. A(C 9,C 8,H 22) 109.93 0.000253 -0.01 109.92 61. A(C 3,C 8,H 22) 109.76 -0.000158 0.15 109.91 62. A(C 9,C 8,H 21) 109.95 0.000014 -0.11 109.84 63. A(C 3,C 8,H 21) 109.59 0.000184 -0.21 109.39 64. A(C 0,C 9,C 8) 123.45 0.000428 -0.08 123.37 65. A(C 8,C 9,H 23) 117.03 -0.000439 0.15 117.18 66. A(C 0,C 9,H 23) 119.52 0.000011 -0.07 119.45 67. D(H 11,C 1,C 0,C 9) -136.11 -0.000015 -0.16 -136.26 68. D(H 12,C 1,C 0,C 9) 109.77 0.000224 -0.42 109.35 69. D(C 2,C 1,C 0,C 9) -13.46 -0.000216 -0.14 -13.60 70. D(H 11,C 1,C 0,H 10) 43.69 0.000115 -0.08 43.61 71. D(C 2,C 1,C 0,H 10) 166.33 -0.000086 -0.06 166.27 72. D(C 3,C 2,C 1,H 11) 167.08 0.000195 -0.01 167.07 73. D(H 13,C 2,C 1,H 12) 160.99 -0.000490 0.70 161.69 74. D(H 13,C 2,C 1,C 0) -76.19 -0.000046 0.35 -75.84 75. D(C 3,C 2,C 1,H 12) -78.24 -0.000156 0.34 -77.90 76. D(C 3,C 2,C 1,C 0) 44.58 0.000288 -0.01 44.57 77. D(H 13,C 2,C 1,H 11) 46.31 -0.000139 0.35 46.66 78. D(C 4,C 3,C 2,H 14) 51.19 -0.000043 -0.12 51.08 79. D(C 8,C 3,C 2,C 1) -60.66 -0.000310 0.05 -60.61 80. D(C 4,C 3,C 2,C 1) 173.58 -0.000277 0.02 173.59 81. D(C 4,C 3,C 2,H 13) -65.24 0.000118 -0.34 -65.58 82. D(C 8,C 3,C 2,H 14) 176.96 -0.000076 -0.08 176.88 83. D(C 8,C 3,C 2,H 13) 60.52 0.000085 -0.31 60.21 84. D(H 16,C 4,C 3,C 8) 55.75 -0.000033 0.52 56.27 85. D(H 16,C 4,C 3,C 2) -178.82 -0.000124 0.56 -178.26 86. D(C 5,C 4,C 3,H 15) 121.91 -0.000054 0.46 122.37 87. D(C 5,C 4,C 3,C 8) -122.91 -0.000039 0.48 -122.43 88. D(C 5,C 4,C 3,C 2) 2.52 -0.000130 0.53 3.05 89. D(H 17,C 5,C 4,H 16) -179.67 -0.000028 0.06 -179.61 90. D(H 17,C 5,C 4,C 3) -1.04 -0.000019 0.09 -0.94 91. D(C 6,C 5,C 4,H 16) 0.42 -0.000024 0.05 0.47 92. D(C 6,C 5,C 4,C 3) 179.05 -0.000015 0.08 179.14 93. D(H 18,C 6,C 5,H 17) -179.96 0.000001 -0.01 -179.96 94. D(H 18,C 6,C 5,C 4) -0.04 -0.000002 0.00 -0.04 95. D(C 7,C 6,C 5,H 17) 0.09 0.000007 -0.02 0.07 96. D(C 7,C 6,C 5,C 4) -180.00 0.000004 -0.02 -180.01 97. D(H 19,C 7,C 6,C 5) -0.05 -0.000004 0.01 -0.04 98. D(H 20,C 7,C 6,H 18) -0.01 -0.000001 -0.00 -0.01 99. D(H 20,C 7,C 6,C 5) 179.94 -0.000007 0.02 179.96 100. D(H 19,C 7,C 6,H 18) -180.00 0.000001 -0.01 -180.01 101. D(H 21,C 8,C 3,H 15) 165.99 -0.000008 0.34 166.33 102. D(H 21,C 8,C 3,C 4) 50.09 -0.000201 0.41 50.50 103. D(H 21,C 8,C 3,C 2) -78.32 -0.000003 0.33 -78.00 104. D(C 9,C 8,C 3,H 15) -71.28 0.000125 0.06 -71.22 105. D(C 9,C 8,C 3,C 4) 172.82 -0.000068 0.13 172.94 106. D(C 9,C 8,C 3,C 2) 44.41 0.000130 0.04 44.45 107. D(H 23,C 9,C 8,H 21) -71.80 0.000178 -0.44 -72.24 108. D(H 23,C 9,C 8,C 3) 165.67 -0.000050 -0.11 165.57 109. D(C 0,C 9,C 8,H 22) -136.85 0.000037 -0.38 -137.23 110. D(C 0,C 9,C 8,H 21) 108.41 0.000227 -0.52 107.89 111. D(C 0,C 9,C 8,C 3) -14.12 -0.000002 -0.19 -14.30 112. D(H 23,C 9,C 0,H 10) -1.56 -0.000046 0.07 -1.49 113. D(H 23,C 9,C 0,C 1) 178.23 0.000085 0.15 178.38 114. D(C 8,C 9,C 0,H 10) 178.22 -0.000097 0.15 178.37 115. D(C 8,C 9,C 0,C 1) -1.99 0.000035 0.23 -1.76 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.992 %) Internal coordinates : 0.000 s ( 1.308 %) B/P matrices and projection : 0.001 s (28.365 %) Hessian update/contruction : 0.000 s ( 5.118 %) Making the step : 0.001 s (16.370 %) Converting the step to Cartesian: 0.000 s ( 1.623 %) Storing new data : 0.000 s ( 0.406 %) Checking convergence : 0.000 s ( 0.564 %) Final printing : 0.002 s (45.231 %) Total time : 0.004 s Time for energy+gradient : 4.872 s Time for complete geometry iter : 5.480 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.199394 -0.044978 -0.259313 C -2.338980 1.076185 -0.781059 C -0.876525 0.953341 -0.329757 C -0.365534 -0.486511 -0.479450 C 1.099581 -0.681594 -0.205891 C 1.988615 0.255403 0.208208 C 3.393064 -0.020335 0.468678 C 4.295114 0.899810 0.881768 C -1.213570 -1.440473 0.396100 C -2.690757 -1.168793 0.285473 H -4.293936 0.074904 -0.331520 H -2.756910 2.052725 -0.451421 H -2.398833 1.102397 -1.894660 H -0.789836 1.256101 0.737090 H -0.240518 1.653512 -0.909660 H -0.546406 -0.794251 -1.538554 H 1.468895 -1.716090 -0.344570 H 1.656353 1.296886 0.364020 H 3.724359 -1.063368 0.311584 H 4.005254 1.950461 1.049957 H 5.347484 0.635166 1.064591 H -0.890761 -1.351525 1.460354 H -1.000752 -2.497127 0.120826 H -3.376007 -1.941848 0.673865 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.045978 -0.084997 -0.490031 1 C 6.0000 0 12.011 -4.420032 2.033695 -1.475988 2 C 6.0000 0 12.011 -1.656392 1.801554 -0.623150 3 C 6.0000 0 12.011 -0.690759 -0.919373 -0.906029 4 C 6.0000 0 12.011 2.077908 -1.288026 -0.389078 5 C 6.0000 0 12.011 3.757938 0.482642 0.393456 6 C 6.0000 0 12.011 6.411962 -0.038427 0.885672 7 C 6.0000 0 12.011 8.116588 1.700394 1.666301 8 C 6.0000 0 12.011 -2.293315 -2.722099 0.748520 9 C 6.0000 0 12.011 -5.084793 -2.208698 0.539466 10 H 1.0000 0 1.008 -8.114363 0.141547 -0.626482 11 H 1.0000 0 1.008 -5.209805 3.879088 -0.853063 12 H 1.0000 0 1.008 -4.533137 2.083228 -3.580389 13 H 1.0000 0 1.008 -1.492574 2.373686 1.392898 14 H 1.0000 0 1.008 -0.454513 3.124684 -1.719009 15 H 1.0000 0 1.008 -1.032557 -1.500917 -2.907446 16 H 1.0000 0 1.008 2.775809 -3.242941 -0.651143 17 H 1.0000 0 1.008 3.130054 2.450760 0.687898 18 H 1.0000 0 1.008 7.038019 -2.009473 0.588808 19 H 1.0000 0 1.008 7.568834 3.685837 1.984131 20 H 1.0000 0 1.008 10.105280 1.200290 2.011786 21 H 1.0000 0 1.008 -1.683295 -2.554011 2.759668 22 H 1.0000 0 1.008 -1.891147 -4.718886 0.228328 23 H 1.0000 0 1.008 -6.379729 -3.669561 1.273421 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506498475728 0.00000000 0.00000000 C 2 1 0 1.535428514270 112.49813479 0.00000000 C 3 2 1 1.535153094321 111.31031592 44.56711865 C 4 3 2 1.503148222017 115.36720452 173.60077444 C 5 4 3 1.356400851497 127.21146886 3.04544831 C 6 5 4 1.454769024881 123.81351205 179.13788094 C 7 6 5 1.353145574735 124.70447798 179.98936975 C 4 3 2 1.547835363560 109.90932755 299.40193288 C 1 2 3 1.348503758042 123.00460509 346.41179388 H 1 2 3 1.103453020398 117.58124438 166.28207789 H 2 1 3 1.112185177230 109.64466792 237.32997312 H 2 1 3 1.115516410845 109.42537804 122.93135711 H 3 2 1 1.112357704348 109.53317826 284.16185240 H 3 2 1 1.109518534843 109.99097635 167.37448407 H 4 3 2 1.117640264545 107.26488689 54.35103202 H 5 4 3 1.107161395420 115.06193377 181.73970454 H 6 5 4 1.104247281963 119.82769736 359.05526205 H 7 6 5 1.105600420699 116.27377858 359.95935221 H 8 7 6 1.102802968375 121.27784757 359.96155592 H 8 7 6 1.100428650951 121.64817906 179.96220035 H 9 4 3 1.115685294092 109.38568781 282.00735920 H 9 4 3 1.112468211169 109.91447895 167.38801340 H 10 1 2 1.103644549683 119.45395659 178.38026232 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846869540297 0.00000000 0.00000000 C 2 1 0 2.901539390183 112.49813479 0.00000000 C 3 2 1 2.901018921908 111.31031592 44.56711865 C 4 3 2 2.840538478303 115.36720452 173.60077444 C 5 4 3 2.563226137146 127.21146886 3.04544831 C 6 5 4 2.749115045136 123.81351205 179.13788094 C 7 6 5 2.557074555577 124.70447798 179.98936975 C 4 3 2 2.924984937526 109.90932755 299.40193288 C 1 2 3 2.548302793263 123.00460509 346.41179388 H 1 2 3 2.085224010200 117.58124438 166.28207789 H 2 1 3 2.101725395171 109.64466792 237.32997312 H 2 1 3 2.108020514393 109.42537804 122.93135711 H 3 2 1 2.102051424176 109.53317826 284.16185240 H 3 2 1 2.096686171363 109.99097635 167.37448407 H 4 3 2 2.112034016234 107.26488689 54.35103202 H 5 4 3 2.092231823394 115.06193377 181.73970454 H 6 5 4 2.086724947037 119.82769736 359.05526205 H 7 6 5 2.089282008669 116.27377858 359.95935221 H 8 7 6 2.083995589904 121.27784757 359.96155592 H 8 7 6 2.079508780219 121.64817906 179.96220035 H 9 4 3 2.108339657478 109.38568781 282.00735920 H 9 4 3 2.102260251803 109.91447895 167.38801340 H 10 1 2 2.085585948096 119.45395659 178.38026232 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4611 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11516 la=0 lb=0: 1534 shell pairs la=1 lb=0: 1739 shell pairs la=1 lb=1: 515 shell pairs la=2 lb=0: 497 shell pairs la=2 lb=1: 282 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.51 MB left = 4086.49 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.076502644025 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.831e-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 ... 104748 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4364 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6304896896202763 0.00e+00 3.57e-04 2.41e-03 3.31e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6305550085211280 -6.53e-05 1.53e-04 1.03e-03 3.39e-04 0.1 3 -388.6305616602602413 -6.65e-06 6.26e-05 4.10e-04 1.07e-04 0.1 4 -388.6305609220319184 7.38e-07 4.32e-05 4.17e-04 3.03e-04 0.1 5 -388.6305618869280352 -9.65e-07 3.35e-05 2.97e-04 9.03e-05 0.1 6 -388.6305616292294189 2.58e-07 2.35e-05 1.79e-04 1.09e-04 0.1 7 -388.6305619726196028 -3.43e-07 3.99e-06 4.05e-05 8.75e-06 0.1 8 -388.6305619693788458 3.24e-09 2.57e-06 3.10e-05 2.33e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.63056197003607 Eh -10575.17522 eV Components: Nuclear Repulsion : 485.07650264402491 Eh 13199.60269 eV Electronic Energy : -873.70706461406098 Eh -23774.77791 eV One Electron Energy: -1484.32181188746199 Eh -40390.44991 eV Two Electron Energy: 610.61474727340101 Eh 16615.67200 eV Virial components: Potential Energy : -772.53270625374216 Eh -21021.68366 eV Kinetic Energy : 383.90214428370609 Eh 10446.50844 eV Virial Ratio : 2.01231672642817 DFT components: N(Alpha) : 37.000035400522 electrons N(Beta) : 37.000035400522 electrons N(Total) : 74.000070801044 electrons E(X) : -56.321211937628 Eh E(C) : -2.427272134604 Eh E(XC) : -58.748484072232 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.2408e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1034e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5670e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5074e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3301e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4276e-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: 13.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023059347 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.653621316946 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000441778 0.000044606 -0.000021341 2 C : -0.000267700 0.000339259 -0.000169894 3 C : -0.000046343 0.000348799 -0.000068116 4 C : 0.000038377 -0.000114611 -0.000118678 5 C : 0.000260786 -0.000209870 -0.000100419 6 C : 0.000345140 0.000070293 0.000023091 7 C : 0.000322736 -0.000019319 0.000054624 8 C : 0.000301062 0.000134443 0.000098203 9 C : -0.000088666 -0.000388457 0.000161235 10 C : -0.000365673 -0.000278456 0.000136588 11 H : -0.000120891 0.000006504 -0.000004010 12 H : -0.000064570 0.000103386 -0.000019864 13 H : -0.000068264 0.000085135 -0.000077968 14 H : -0.000032455 0.000111304 0.000033791 15 H : -0.000009686 0.000127050 -0.000062982 16 H : 0.000030480 -0.000043994 -0.000075061 17 H : 0.000069196 -0.000079317 -0.000030955 18 H : 0.000088355 0.000045804 0.000019734 19 H : 0.000074496 -0.000009548 0.000012456 20 H : 0.000070003 0.000034280 0.000024223 21 H : 0.000056040 0.000015323 0.000016966 22 H : -0.000036891 -0.000103209 0.000100671 23 H : -0.000023271 -0.000139875 0.000025145 24 H : -0.000090483 -0.000079528 0.000042560 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 ... 0.0012831652 RMS gradient ... 0.0001512225 MAX gradient ... 0.0004417784 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000555701 0.000271223 0.000090631 2 C : 0.000019774 -0.000345830 -0.000741064 3 C : 0.000265215 0.000040172 0.000395805 4 C : -0.000146902 -0.000307358 0.000050118 5 C : 0.000060033 -0.000253781 0.000020004 6 C : 0.000020377 0.000525437 0.000014003 7 C : -0.000046528 -0.000523872 -0.000141406 8 C : -0.000185801 0.000163430 -0.000000653 9 C : 0.000140370 0.000136085 -0.000174242 10 C : 0.000252782 0.000005805 0.000051365 11 H : 0.000006298 -0.000067121 -0.000019847 12 H : 0.000070277 0.000024916 0.000199028 13 H : -0.000021920 0.000125820 0.000040649 14 H : 0.000044575 0.000114388 -0.000092671 15 H : -0.000124211 0.000129130 0.000026012 16 H : -0.000041918 0.000156956 -0.000022159 17 H : 0.000052929 -0.000090192 0.000040242 18 H : 0.000024992 0.000011224 0.000027303 19 H : 0.000091915 0.000017384 0.000020091 20 H : 0.000104028 0.000070434 0.000038997 21 H : 0.000063561 0.000006655 0.000015057 22 H : -0.000036424 -0.000151309 0.000005176 23 H : -0.000015596 -0.000024148 0.000121443 24 H : -0.000042125 -0.000035446 0.000036119 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000768558 -0.0000525815 -0.0002779482 Norm of the Cartesian gradient ... 0.0015765107 RMS gradient ... 0.0001857936 MAX gradient ... 0.0007410636 ------- TIMINGS ------- Total SCF gradient time .... 0.689 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.043 sec ( 6.3%) RI-J Coulomb gradient .... 0.146 sec ( 21.2%) XC gradient .... 0.467 sec ( 67.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.653621317 Eh Current gradient norm .... 0.001576511 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 .... 0.999876460 Lowest eigenvalues of augmented Hessian: -0.000007085 0.003652741 0.011349854 0.016153392 0.018620434 Length of the computed step .... 0.015720243 The final length of the internal step .... 0.015720243 Converting the step to Cartesian space: Initial RMS(Int)= 0.0014659202 Transforming coordinates: Iter 0: RMS(Cart)= 0.0042105212 RMS(Int)= 0.0014646317 done Storing new coordinates .... done The predicted energy change is .... -0.000003544 Previously predicted energy change .... -0.000023820 Actually observed energy change .... -0.000028072 Ratio of predicted to observed change .... 1.178525594 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000280725 0.0000050000 NO RMS gradient 0.0000963566 0.0001000000 YES MAX gradient 0.0002685597 0.0003000000 YES RMS step 0.0014659202 0.0020000000 YES MAX step 0.0062457550 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.09 Max(Dihed) 0.36 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) 1.5065 0.000128 -0.0001 1.5064 2. B(C 2,C 1) 1.5354 0.000269 -0.0003 1.5351 3. B(C 3,C 2) 1.5352 0.000177 -0.0000 1.5351 4. B(C 4,C 3) 1.5031 0.000193 -0.0003 1.5029 5. B(C 5,C 4) 1.3564 0.000235 -0.0001 1.3563 6. B(C 6,C 5) 1.4548 0.000061 -0.0002 1.4546 7. B(C 7,C 6) 1.3531 0.000172 -0.0001 1.3531 8. B(C 8,C 3) 1.5478 -0.000052 0.0006 1.5485 9. B(C 9,C 8) 1.5060 0.000094 0.0001 1.5062 10. B(C 9,C 0) 1.3485 0.000232 -0.0001 1.3484 11. B(H 10,C 0) 1.1035 -0.000013 0.0001 1.1035 12. B(H 11,C 1) 1.1122 0.000054 -0.0001 1.1121 13. B(H 12,C 1) 1.1155 -0.000038 0.0001 1.1156 14. B(H 13,C 2) 1.1124 -0.000053 0.0001 1.1124 15. B(H 14,C 2) 1.1095 -0.000005 -0.0000 1.1095 16. B(H 15,C 3) 1.1176 -0.000015 0.0000 1.1176 17. B(H 16,C 4) 1.1072 0.000096 0.0000 1.1072 18. B(H 17,C 5) 1.1042 0.000008 0.0001 1.1043 19. B(H 18,C 6) 1.1056 0.000006 0.0001 1.1057 20. B(H 19,C 7) 1.1028 0.000048 0.0000 1.1028 21. B(H 20,C 7) 1.1004 0.000061 -0.0001 1.1004 22. B(H 21,C 8) 1.1157 -0.000019 -0.0000 1.1157 23. B(H 22,C 8) 1.1125 -0.000008 -0.0001 1.1124 24. B(H 23,C 9) 1.1036 0.000065 -0.0000 1.1036 25. A(C 9,C 0,H 10) 119.41 0.000072 -0.02 119.40 26. A(C 1,C 0,H 10) 117.58 0.000185 -0.05 117.53 27. A(C 1,C 0,C 9) 123.00 -0.000257 0.07 123.08 28. A(C 0,C 1,C 2) 112.50 0.000095 -0.00 112.50 29. A(H 11,C 1,H 12) 104.78 0.000017 0.03 104.81 30. A(C 0,C 1,H 11) 109.64 -0.000077 0.04 109.68 31. A(C 0,C 1,H 12) 109.43 0.000065 -0.09 109.33 32. A(C 2,C 1,H 12) 110.27 0.000063 -0.06 110.21 33. A(C 2,C 1,H 11) 109.94 -0.000170 0.09 110.03 34. A(H 13,C 2,H 14) 106.55 -0.000119 0.06 106.61 35. A(C 3,C 2,H 14) 110.49 0.000233 -0.03 110.46 36. A(C 1,C 2,H 14) 109.99 -0.000160 0.06 110.05 37. A(C 1,C 2,C 3) 111.31 -0.000070 0.02 111.33 38. A(C 3,C 2,H 13) 108.84 0.000069 -0.07 108.77 39. A(C 1,C 2,H 13) 109.53 0.000047 -0.04 109.49 40. A(C 2,C 3,C 4) 115.37 -0.000006 0.01 115.37 41. A(C 2,C 3,H 15) 107.26 -0.000088 0.04 107.31 42. A(C 8,C 3,H 15) 106.12 0.000049 -0.00 106.12 43. A(C 4,C 3,C 8) 110.55 0.000055 -0.05 110.51 44. A(C 2,C 3,C 8) 109.91 -0.000022 0.02 109.93 45. A(C 4,C 3,H 15) 107.13 0.000013 -0.02 107.11 46. A(C 5,C 4,H 16) 117.71 0.000003 -0.00 117.71 47. A(C 3,C 4,H 16) 115.06 0.000074 -0.03 115.03 48. A(C 3,C 4,C 5) 127.21 -0.000077 0.03 127.24 49. A(C 6,C 5,H 17) 116.36 0.000052 -0.02 116.34 50. A(C 4,C 5,H 17) 119.83 0.000121 -0.03 119.80 51. A(C 4,C 5,C 6) 123.81 -0.000173 0.05 123.86 52. A(C 5,C 6,H 18) 116.27 0.000227 -0.06 116.21 53. A(C 5,C 6,C 7) 124.70 -0.000253 0.06 124.77 54. A(C 7,C 6,H 18) 119.02 0.000026 0.00 119.02 55. A(H 19,C 7,H 20) 117.07 -0.000103 0.05 117.12 56. A(C 6,C 7,H 20) 121.65 -0.000050 0.01 121.66 57. A(C 6,C 7,H 19) 121.28 0.000153 -0.06 121.22 58. A(H 21,C 8,H 22) 104.86 -0.000129 0.07 104.93 59. A(C 3,C 8,C 9) 112.62 0.000023 0.01 112.63 60. A(C 9,C 8,H 22) 109.93 -0.000007 0.00 109.93 61. A(C 3,C 8,H 22) 109.91 0.000084 -0.00 109.91 62. A(C 9,C 8,H 21) 109.85 -0.000027 -0.02 109.83 63. A(C 3,C 8,H 21) 109.39 0.000045 -0.06 109.32 64. A(C 0,C 9,C 8) 123.37 0.000162 -0.03 123.33 65. A(C 8,C 9,H 23) 117.18 -0.000080 0.03 117.21 66. A(C 0,C 9,H 23) 119.45 -0.000082 0.00 119.46 67. D(H 11,C 1,C 0,C 9) -136.26 0.000078 -0.15 -136.41 68. D(H 12,C 1,C 0,C 9) 109.34 0.000064 -0.15 109.19 69. D(C 2,C 1,C 0,C 9) -13.59 -0.000130 -0.03 -13.62 70. D(H 11,C 1,C 0,H 10) 43.61 0.000128 -0.17 43.44 71. D(C 2,C 1,C 0,H 10) 166.28 -0.000080 -0.05 166.23 72. D(C 3,C 2,C 1,H 11) 167.07 -0.000010 0.07 167.14 73. D(H 13,C 2,C 1,H 12) 161.70 -0.000123 0.22 161.92 74. D(H 13,C 2,C 1,C 0) -75.84 0.000073 0.07 -75.77 75. D(C 3,C 2,C 1,H 12) -77.89 -0.000051 0.12 -77.77 76. D(C 3,C 2,C 1,C 0) 44.57 0.000146 -0.03 44.54 77. D(H 13,C 2,C 1,H 11) 46.67 -0.000083 0.17 46.83 78. D(C 4,C 3,C 2,H 14) 51.08 -0.000004 -0.01 51.08 79. D(C 8,C 3,C 2,C 1) -60.60 -0.000044 0.03 -60.57 80. D(C 4,C 3,C 2,C 1) 173.60 -0.000094 0.07 173.67 81. D(C 4,C 3,C 2,H 13) -65.58 -0.000034 -0.01 -65.60 82. D(C 8,C 3,C 2,H 14) 176.88 0.000046 -0.04 176.84 83. D(C 8,C 3,C 2,H 13) 60.22 0.000017 -0.05 60.16 84. D(H 16,C 4,C 3,C 8) 56.27 -0.000027 0.26 56.53 85. D(H 16,C 4,C 3,C 2) -178.26 -0.000016 0.26 -178.00 86. D(C 5,C 4,C 3,H 15) 122.37 -0.000129 0.36 122.73 87. D(C 5,C 4,C 3,C 8) -122.42 -0.000035 0.32 -122.11 88. D(C 5,C 4,C 3,C 2) 3.05 -0.000023 0.32 3.36 89. D(H 17,C 5,C 4,H 16) -179.61 0.000019 0.00 -179.61 90. D(H 17,C 5,C 4,C 3) -0.94 0.000027 -0.05 -1.00 91. D(C 6,C 5,C 4,H 16) 0.47 0.000019 -0.00 0.47 92. D(C 6,C 5,C 4,C 3) 179.14 0.000028 -0.06 179.08 93. D(H 18,C 6,C 5,H 17) -179.96 0.000007 -0.03 -179.99 94. D(H 18,C 6,C 5,C 4) -0.04 0.000006 -0.02 -0.07 95. D(C 7,C 6,C 5,H 17) 0.07 0.000005 -0.03 0.04 96. D(C 7,C 6,C 5,C 4) 179.99 0.000004 -0.02 179.97 97. D(H 19,C 7,C 6,C 5) -0.04 0.000002 -0.00 -0.04 98. D(H 20,C 7,C 6,H 18) -0.01 0.000001 -0.00 -0.01 99. D(H 20,C 7,C 6,C 5) 179.96 0.000003 -0.00 179.96 100. D(H 19,C 7,C 6,H 18) 179.99 -0.000001 0.00 179.99 101. D(H 21,C 8,C 3,H 15) 166.33 0.000056 -0.01 166.32 102. D(H 21,C 8,C 3,C 4) 50.50 -0.000015 0.04 50.55 103. D(H 21,C 8,C 3,C 2) -77.99 -0.000031 0.05 -77.94 104. D(C 9,C 8,C 3,H 15) -71.22 0.000069 -0.07 -71.29 105. D(C 9,C 8,C 3,C 4) 172.95 -0.000001 -0.02 172.93 106. D(C 9,C 8,C 3,C 2) 44.45 -0.000018 -0.01 44.45 107. D(H 23,C 9,C 8,H 21) -72.24 0.000067 -0.08 -72.32 108. D(H 23,C 9,C 8,C 3) 165.58 0.000012 0.00 165.58 109. D(C 0,C 9,C 8,H 22) -137.22 -0.000068 -0.06 -137.28 110. D(C 0,C 9,C 8,H 21) 107.89 0.000106 -0.13 107.76 111. D(C 0,C 9,C 8,C 3) -14.30 0.000052 -0.05 -14.34 112. D(H 23,C 9,C 0,H 10) -1.49 0.000001 0.04 -1.45 113. D(H 23,C 9,C 0,C 1) 178.38 0.000052 0.02 178.40 114. D(C 8,C 9,C 0,H 10) 178.38 -0.000040 0.09 178.47 115. D(C 8,C 9,C 0,C 1) -1.75 0.000012 0.07 -1.69 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.391 %) Internal coordinates : 0.000 s ( 0.474 %) B/P matrices and projection : 0.001 s (17.693 %) Hessian update/contruction : 0.000 s ( 4.923 %) Making the step : 0.001 s (14.233 %) Converting the step to Cartesian: 0.000 s ( 1.318 %) Storing new data : 0.000 s ( 0.433 %) Checking convergence : 0.000 s ( 0.433 %) Final printing : 0.003 s (60.103 %) Total time : 0.005 s Time for energy+gradient : 4.716 s Time for complete geometry iter : 5.324 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.198561 -0.044824 -0.256808 C -2.339746 1.076097 -0.781468 C -0.876658 0.953961 -0.333166 C -0.365509 -0.485922 -0.481762 C 1.099586 -0.680606 -0.209330 C 1.988156 0.254991 0.208607 C 3.392595 -0.020166 0.468892 C 4.294511 0.898486 0.885381 C -1.212147 -1.439684 0.396429 C -2.689729 -1.168545 0.287709 H -4.293250 0.075784 -0.326474 H -2.758106 2.053088 -0.454147 H -2.401096 1.098422 -1.895187 H -0.788904 1.256651 0.733704 H -0.240963 1.653197 -0.914446 H -0.546978 -0.795661 -1.540187 H 1.469265 -1.714488 -0.351747 H 1.654974 1.295717 0.368096 H 3.723873 -1.062769 0.308337 H 4.003613 1.948339 1.056766 H 5.346770 0.633333 1.067682 H -0.887702 -1.347921 1.459929 H -0.999351 -2.496494 0.122069 H -3.374641 -1.940986 0.677778 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.044404 -0.084705 -0.485296 1 C 6.0000 0 12.011 -4.421480 2.033529 -1.476761 2 C 6.0000 0 12.011 -1.656643 1.802725 -0.629592 3 C 6.0000 0 12.011 -0.690712 -0.918260 -0.910398 4 C 6.0000 0 12.011 2.077917 -1.286159 -0.395577 5 C 6.0000 0 12.011 3.757070 0.481864 0.394210 6 C 6.0000 0 12.011 6.411075 -0.038109 0.886077 7 C 6.0000 0 12.011 8.115450 1.697893 1.673128 8 C 6.0000 0 12.011 -2.290626 -2.720608 0.749142 9 C 6.0000 0 12.011 -5.082850 -2.208230 0.543691 10 H 1.0000 0 1.008 -8.113067 0.143211 -0.616947 11 H 1.0000 0 1.008 -5.212065 3.879774 -0.858214 12 H 1.0000 0 1.008 -4.537415 2.075716 -3.581384 13 H 1.0000 0 1.008 -1.490812 2.374727 1.386499 14 H 1.0000 0 1.008 -0.455355 3.124089 -1.728053 15 H 1.0000 0 1.008 -1.033639 -1.503582 -2.910532 16 H 1.0000 0 1.008 2.776508 -3.239913 -0.664705 17 H 1.0000 0 1.008 3.127447 2.448551 0.695601 18 H 1.0000 0 1.008 7.037101 -2.008342 0.582673 19 H 1.0000 0 1.008 7.565732 3.681826 1.996999 20 H 1.0000 0 1.008 10.103931 1.196825 2.017627 21 H 1.0000 0 1.008 -1.677514 -2.547202 2.758865 22 H 1.0000 0 1.008 -1.888499 -4.717690 0.230676 23 H 1.0000 0 1.008 -6.377148 -3.667933 1.280814 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506418012278 0.00000000 0.00000000 C 2 1 0 1.535096607012 112.48541033 0.00000000 C 3 2 1 1.535127641634 111.32805414 44.53813894 C 4 3 2 1.502872073914 115.37593406 173.67356964 C 5 4 3 1.356307347460 127.24109527 3.35811637 C 6 5 4 1.454616489769 123.86182549 179.08095631 C 7 6 5 1.353084940673 124.76555014 179.96807790 C 4 3 2 1.548443064969 109.92436424 299.43899687 C 1 2 3 1.348390826431 123.06741663 346.38870471 H 1 2 3 1.103514451853 117.53116244 166.23780788 H 2 1 3 1.112058596855 109.67795598 237.20112267 H 2 1 3 1.115630247170 109.34320073 122.79558464 H 3 2 1 1.112444652205 109.48779704 284.23335867 H 3 2 1 1.109470285768 110.05643829 167.36698324 H 4 3 2 1.117646565547 107.31026247 54.41687579 H 5 4 3 1.107184560192 115.03334544 181.99832236 H 6 5 4 1.104335982783 119.79666211 359.00220043 H 7 6 5 1.105686690652 116.21010731 359.93484781 H 8 7 6 1.102807373064 121.22102729 359.95903121 H 8 7 6 1.100358717983 121.65604240 179.95837118 H 9 4 3 1.115668890722 109.32702427 282.06076655 H 9 4 3 1.112386603546 109.91948955 167.38580611 H 10 1 2 1.103596464858 119.46180927 178.39816176 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846717486411 0.00000000 0.00000000 C 2 1 0 2.900912176365 112.48541033 0.00000000 C 3 2 1 2.900970823301 111.32805414 44.53813894 C 4 3 2 2.840016634016 115.37593406 173.67356964 C 5 4 3 2.563049440124 127.24109527 3.35811637 C 6 5 4 2.748826795550 123.86182549 179.08095631 C 7 6 5 2.556959973805 124.76555014 179.96807790 C 4 3 2 2.926133326762 109.92436424 299.43899687 C 1 2 3 2.548089383447 123.06741663 346.38870471 H 1 2 3 2.085340098826 117.53116244 166.23780788 H 2 1 3 2.101486192930 109.67795598 237.20112267 H 2 1 3 2.108235633869 109.34320073 122.79558464 H 3 2 1 2.102215731812 109.48779704 284.23335867 H 3 2 1 2.096594993825 110.05643829 167.36698324 H 4 3 2 2.112045923402 107.31026247 54.41687579 H 5 4 3 2.092275598470 115.03334544 181.99832236 H 6 5 4 2.086892567294 119.79666211 359.00220043 H 7 6 5 2.089445035254 116.21010731 359.93484781 H 8 7 6 2.084003913560 121.22102729 359.95903121 H 8 7 6 2.079376626060 121.65604240 179.95837118 H 9 4 3 2.108308659601 109.32702427 282.06076655 H 9 4 3 2.102106035744 109.91948955 167.38580611 H 10 1 2 2.085495080944 119.46180927 178.39816176 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4612 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11517 la=0 lb=0: 1534 shell pairs la=1 lb=0: 1740 shell pairs la=1 lb=1: 515 shell pairs la=2 lb=0: 497 shell pairs la=2 lb=1: 282 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.51 MB left = 4086.49 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.091696343616 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.835e-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 ... 104746 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4364 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6305464087199653 0.00e+00 1.67e-04 1.07e-03 1.46e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -388.6305638382455072 -1.74e-05 7.64e-05 4.78e-04 1.48e-04 0.1 3 -388.6305655903257730 -1.75e-06 1.42e-05 1.35e-04 2.33e-05 0.1 4 -388.6305655544373394 3.59e-08 9.34e-06 1.24e-04 7.27e-05 0.1 5 -388.6305656060620777 -5.16e-08 8.15e-06 8.50e-05 2.46e-05 0.1 6 -388.6305655913619148 1.47e-08 5.02e-06 5.20e-05 2.54e-05 0.1 7 -388.6305656115537204 -2.02e-08 2.21e-06 2.59e-05 6.17e-06 0.1 8 -388.6305656106861761 8.68e-10 1.45e-06 1.84e-05 1.53e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.63056561191274 Eh -10575.17532 eV Components: Nuclear Repulsion : 485.09169634361569 Eh 13200.01613 eV Electronic Energy : -873.72226195552844 Eh -23775.19146 eV One Electron Energy: -1484.35156055349853 Eh -40391.25941 eV Two Electron Energy: 610.62929859797009 Eh 16616.06796 eV Virial components: Potential Energy : -772.53348845439734 Eh -21021.70494 eV Kinetic Energy : 383.90292284248460 Eh 10446.52962 eV Virial Ratio : 2.01231468292667 DFT components: N(Alpha) : 37.000036370072 electrons N(Beta) : 37.000036370072 electrons N(Total) : 74.000072740143 electrons E(X) : -56.321389483146 Eh E(C) : -2.427279955050 Eh E(XC) : -58.748669438196 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.6754e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8437e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4543e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3116e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5312e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1156e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023060594 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.653626206054 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000441780 0.000044588 -0.000020620 2 C : -0.000268045 0.000339072 -0.000170030 3 C : -0.000046369 0.000348838 -0.000068932 4 C : 0.000038346 -0.000114501 -0.000119200 5 C : 0.000260870 -0.000209605 -0.000101409 6 C : 0.000345375 0.000070345 0.000023313 7 C : 0.000322852 -0.000019194 0.000054705 8 C : 0.000300938 0.000134229 0.000098778 9 C : -0.000088601 -0.000388354 0.000161518 10 C : -0.000365642 -0.000278512 0.000137445 11 H : -0.000120883 0.000006530 -0.000003759 12 H : -0.000064601 0.000103357 -0.000019921 13 H : -0.000068366 0.000085005 -0.000077863 14 H : -0.000032517 0.000111278 0.000033336 15 H : -0.000009655 0.000127023 -0.000063301 16 H : 0.000030563 -0.000044043 -0.000075230 17 H : 0.000069223 -0.000079273 -0.000031356 18 H : 0.000088412 0.000045863 0.000019904 19 H : 0.000074523 -0.000009521 0.000012453 20 H : 0.000069977 0.000034213 0.000024364 21 H : 0.000056010 0.000015289 0.000017037 22 H : -0.000036939 -0.000103200 0.000100715 23 H : -0.000023275 -0.000139924 0.000025291 24 H : -0.000090416 -0.000079503 0.000042761 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 ... 0.0012835595 RMS gradient ... 0.0001512689 MAX gradient ... 0.0004417797 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000221774 0.000143364 0.000034266 2 C : -0.000022980 -0.000072481 -0.000385684 3 C : 0.000183995 0.000118058 0.000079571 4 C : 0.000061506 -0.000102658 0.000063031 5 C : -0.000089801 -0.000062016 0.000000907 6 C : 0.000104845 0.000145089 -0.000033329 7 C : -0.000098253 -0.000150215 -0.000061955 8 C : -0.000007067 0.000073354 0.000016507 9 C : 0.000138159 -0.000091914 -0.000053932 10 C : 0.000024674 -0.000068905 0.000048488 11 H : -0.000007668 -0.000022225 0.000003130 12 H : 0.000030498 -0.000010533 0.000146557 13 H : 0.000013416 0.000020014 0.000000052 14 H : -0.000020759 0.000016686 -0.000024059 15 H : -0.000095813 0.000062218 0.000004629 16 H : 0.000008594 0.000108113 -0.000033521 17 H : 0.000029601 -0.000096053 0.000024050 18 H : 0.000019120 0.000032186 0.000036903 19 H : 0.000039888 -0.000020935 0.000003657 20 H : 0.000018393 0.000047259 0.000014040 21 H : 0.000037344 -0.000008750 0.000005640 22 H : -0.000030121 -0.000043868 0.000004321 23 H : -0.000065873 -0.000003949 0.000077703 24 H : -0.000049924 -0.000011840 0.000029027 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000797569 -0.0000506836 -0.0002816997 Norm of the Cartesian gradient ... 0.0007143016 RMS gradient ... 0.0000841813 MAX gradient ... 0.0003856838 ------- TIMINGS ------- Total SCF gradient time .... 0.762 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.036 sec ( 4.7%) RI-J Coulomb gradient .... 0.165 sec ( 21.7%) XC gradient .... 0.524 sec ( 68.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.653626206 Eh Current gradient norm .... 0.000714302 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 .... 0.999905418 Lowest eigenvalues of augmented Hessian: -0.000003130 0.003675321 0.008730888 0.016156347 0.019051786 Length of the computed step .... 0.013754648 The final length of the internal step .... 0.013754648 Converting the step to Cartesian space: Initial RMS(Int)= 0.0012826275 Transforming coordinates: Iter 0: RMS(Cart)= 0.0037096540 RMS(Int)= 0.5858915742 done Storing new coordinates .... done The predicted energy change is .... -0.000001565 Previously predicted energy change .... -0.000003544 Actually observed energy change .... -0.000004889 Ratio of predicted to observed change .... 1.379707997 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000048891 0.0000050000 YES RMS gradient 0.0000541767 0.0001000000 YES MAX gradient 0.0001594708 0.0003000000 YES RMS step 0.0012826275 0.0020000000 YES MAX step 0.0063863628 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.08 Max(Dihed) 0.37 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) 1.5064 0.000089 -0.0002 1.5063 2. B(C 2,C 1) 1.5351 0.000130 -0.0004 1.5347 3. B(C 3,C 2) 1.5351 0.000149 -0.0002 1.5349 4. B(C 4,C 3) 1.5029 0.000055 -0.0001 1.5027 5. B(C 5,C 4) 1.3563 0.000159 -0.0001 1.3562 6. B(C 6,C 5) 1.4546 -0.000006 -0.0000 1.4546 7. B(C 7,C 6) 1.3531 0.000124 -0.0001 1.3530 8. B(C 8,C 3) 1.5484 0.000148 0.0001 1.5485 9. B(C 9,C 8) 1.5062 0.000132 -0.0001 1.5061 10. B(C 9,C 0) 1.3484 0.000148 -0.0001 1.3483 11. B(H 10,C 0) 1.1035 0.000005 0.0000 1.1035 12. B(H 11,C 1) 1.1121 0.000022 -0.0001 1.1120 13. B(H 12,C 1) 1.1156 -0.000002 0.0001 1.1157 14. B(H 13,C 2) 1.1124 -0.000019 0.0001 1.1125 15. B(H 14,C 2) 1.1095 -0.000019 0.0000 1.1095 16. B(H 15,C 3) 1.1176 0.000001 -0.0000 1.1176 17. B(H 16,C 4) 1.1072 0.000096 -0.0001 1.1071 18. B(H 17,C 5) 1.1043 0.000031 0.0000 1.1043 19. B(H 18,C 6) 1.1057 0.000029 0.0000 1.1057 20. B(H 19,C 7) 1.1028 0.000045 -0.0000 1.1028 21. B(H 20,C 7) 1.1004 0.000038 -0.0001 1.1003 22. B(H 21,C 8) 1.1157 -0.000009 -0.0000 1.1157 23. B(H 22,C 8) 1.1124 -0.000026 0.0000 1.1124 24. B(H 23,C 9) 1.1036 0.000050 -0.0001 1.1035 25. A(C 9,C 0,H 10) 119.40 0.000007 -0.01 119.39 26. A(C 1,C 0,H 10) 117.53 0.000060 -0.03 117.50 27. A(C 1,C 0,C 9) 123.07 -0.000068 0.04 123.11 28. A(C 0,C 1,C 2) 112.49 0.000052 -0.00 112.48 29. A(H 11,C 1,H 12) 104.81 0.000050 -0.03 104.78 30. A(C 0,C 1,H 11) 109.68 -0.000064 0.04 109.72 31. A(C 0,C 1,H 12) 109.34 0.000034 -0.06 109.28 32. A(C 2,C 1,H 12) 110.21 0.000010 -0.04 110.18 33. A(C 2,C 1,H 11) 110.03 -0.000083 0.08 110.11 34. A(H 13,C 2,H 14) 106.61 -0.000041 0.02 106.62 35. A(C 3,C 2,H 14) 110.47 0.000150 -0.05 110.42 36. A(C 1,C 2,H 14) 110.06 -0.000095 0.06 110.11 37. A(C 1,C 2,C 3) 111.33 -0.000020 0.02 111.35 38. A(C 3,C 2,H 13) 108.77 0.000020 -0.04 108.73 39. A(C 1,C 2,H 13) 109.49 -0.000015 -0.01 109.48 40. A(C 2,C 3,C 4) 115.38 0.000042 -0.01 115.37 41. A(C 2,C 3,H 15) 107.31 -0.000075 0.06 107.37 42. A(C 8,C 3,H 15) 106.12 0.000065 -0.02 106.10 43. A(C 4,C 3,C 8) 110.51 0.000013 -0.03 110.48 44. A(C 2,C 3,C 8) 109.92 -0.000015 0.00 109.93 45. A(C 4,C 3,H 15) 107.10 -0.000030 0.00 107.10 46. A(C 5,C 4,H 16) 117.71 -0.000021 0.00 117.71 47. A(C 3,C 4,H 16) 115.03 -0.000006 -0.01 115.02 48. A(C 3,C 4,C 5) 127.24 0.000027 0.01 127.25 49. A(C 6,C 5,H 17) 116.34 -0.000025 -0.00 116.34 50. A(C 4,C 5,H 17) 119.80 0.000049 -0.02 119.78 51. A(C 4,C 5,C 6) 123.86 -0.000024 0.02 123.88 52. A(C 5,C 6,H 18) 116.21 0.000071 -0.04 116.17 53. A(C 5,C 6,C 7) 124.77 -0.000072 0.04 124.81 54. A(C 7,C 6,H 18) 119.02 0.000001 0.00 119.02 55. A(H 19,C 7,H 20) 117.12 -0.000024 0.02 117.14 56. A(C 6,C 7,H 20) 121.66 -0.000017 0.01 121.66 57. A(C 6,C 7,H 19) 121.22 0.000040 -0.03 121.19 58. A(H 21,C 8,H 22) 104.93 -0.000037 0.04 104.97 59. A(C 3,C 8,C 9) 112.62 0.000011 -0.01 112.61 60. A(C 9,C 8,H 22) 109.93 -0.000066 0.02 109.95 61. A(C 3,C 8,H 22) 109.92 0.000101 -0.03 109.89 62. A(C 9,C 8,H 21) 109.83 -0.000024 0.01 109.84 63. A(C 3,C 8,H 21) 109.33 0.000011 -0.03 109.30 64. A(C 0,C 9,C 8) 123.32 0.000035 -0.02 123.30 65. A(C 8,C 9,H 23) 117.21 0.000005 0.01 117.23 66. A(C 0,C 9,H 23) 119.46 -0.000040 0.01 119.47 67. D(H 11,C 1,C 0,C 9) -136.41 0.000056 -0.08 -136.49 68. D(H 12,C 1,C 0,C 9) 109.18 0.000012 -0.04 109.15 69. D(C 2,C 1,C 0,C 9) -13.61 -0.000061 0.05 -13.56 70. D(H 11,C 1,C 0,H 10) 43.44 0.000066 -0.08 43.36 71. D(C 2,C 1,C 0,H 10) 166.24 -0.000050 0.05 166.28 72. D(C 3,C 2,C 1,H 11) 167.14 -0.000043 0.04 167.18 73. D(H 13,C 2,C 1,H 12) 161.93 -0.000026 0.07 162.00 74. D(H 13,C 2,C 1,C 0) -75.77 0.000061 -0.03 -75.79 75. D(C 3,C 2,C 1,H 12) -77.77 -0.000024 0.04 -77.73 76. D(C 3,C 2,C 1,C 0) 44.54 0.000063 -0.06 44.47 77. D(H 13,C 2,C 1,H 11) 46.83 -0.000045 0.08 46.91 78. D(C 4,C 3,C 2,H 14) 51.08 0.000004 -0.00 51.08 79. D(C 8,C 3,C 2,C 1) -60.56 0.000012 -0.00 -60.56 80. D(C 4,C 3,C 2,C 1) 173.67 -0.000026 0.05 173.72 81. D(C 4,C 3,C 2,H 13) -65.60 -0.000043 0.03 -65.57 82. D(C 8,C 3,C 2,H 14) 176.85 0.000042 -0.05 176.79 83. D(C 8,C 3,C 2,H 13) 60.17 -0.000006 -0.02 60.15 84. D(H 16,C 4,C 3,C 8) 56.54 -0.000025 0.26 56.80 85. D(H 16,C 4,C 3,C 2) -178.00 -0.000002 0.23 -177.77 86. D(C 5,C 4,C 3,H 15) 122.73 -0.000095 0.37 123.10 87. D(C 5,C 4,C 3,C 8) -122.10 -0.000028 0.33 -121.78 88. D(C 5,C 4,C 3,C 2) 3.36 -0.000004 0.30 3.65 89. D(H 17,C 5,C 4,H 16) -179.61 0.000021 -0.02 -179.62 90. D(H 17,C 5,C 4,C 3) -1.00 0.000024 -0.08 -1.08 91. D(C 6,C 5,C 4,H 16) 0.47 0.000016 -0.01 0.47 92. D(C 6,C 5,C 4,C 3) 179.08 0.000019 -0.07 179.01 93. D(H 18,C 6,C 5,H 17) -179.99 0.000001 -0.01 -180.00 94. D(H 18,C 6,C 5,C 4) -0.07 0.000005 -0.02 -0.09 95. D(C 7,C 6,C 5,H 17) 0.04 -0.000002 -0.00 0.04 96. D(C 7,C 6,C 5,C 4) 179.97 0.000003 -0.02 179.95 97. D(H 19,C 7,C 6,C 5) -0.04 0.000002 -0.01 -0.05 98. D(H 20,C 7,C 6,H 18) -0.01 0.000000 0.00 -0.01 99. D(H 20,C 7,C 6,C 5) 179.96 0.000003 -0.01 179.95 100. D(H 19,C 7,C 6,H 18) 179.99 -0.000001 0.00 180.00 101. D(H 21,C 8,C 3,H 15) 166.33 0.000031 0.02 166.35 102. D(H 21,C 8,C 3,C 4) 50.55 0.000024 0.04 50.59 103. D(H 21,C 8,C 3,C 2) -77.94 -0.000028 0.08 -77.86 104. D(C 9,C 8,C 3,H 15) -71.29 0.000017 0.00 -71.28 105. D(C 9,C 8,C 3,C 4) 172.93 0.000009 0.03 172.96 106. D(C 9,C 8,C 3,C 2) 44.45 -0.000043 0.07 44.51 107. D(H 23,C 9,C 8,H 21) -72.32 0.000032 -0.11 -72.44 108. D(H 23,C 9,C 8,C 3) 165.58 0.000027 -0.08 165.50 109. D(C 0,C 9,C 8,H 22) -137.27 -0.000050 -0.06 -137.34 110. D(C 0,C 9,C 8,H 21) 107.76 0.000045 -0.13 107.63 111. D(C 0,C 9,C 8,C 3) -14.34 0.000040 -0.09 -14.43 112. D(H 23,C 9,C 0,H 10) -1.45 0.000008 0.02 -1.42 113. D(H 23,C 9,C 0,C 1) 178.40 0.000018 0.02 178.42 114. D(C 8,C 9,C 0,H 10) 178.47 -0.000005 0.04 178.51 115. D(C 8,C 9,C 0,C 1) -1.68 0.000005 0.04 -1.65 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.392 %) Internal coordinates : 0.000 s ( 0.454 %) B/P matrices and projection : 0.001 s (20.491 %) Hessian update/contruction : 0.000 s ( 5.380 %) Making the step : 0.001 s (16.265 %) Converting the step to Cartesian: 0.000 s ( 1.443 %) Storing new data : 0.000 s ( 0.454 %) Checking convergence : 0.000 s ( 0.577 %) Final printing : 0.003 s (54.525 %) Total time : 0.005 s Time for energy+gradient : 4.955 s Time for complete geometry iter : 5.594 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.197705 -0.044826 -0.255039 C -2.340213 1.076117 -0.781361 C -0.876608 0.954182 -0.335894 C -0.365777 -0.485662 -0.483716 C 1.099474 -0.679923 -0.212642 C 1.987317 0.254612 0.208728 C 3.391804 -0.020170 0.468891 C 4.293384 0.897229 0.888471 C -1.210754 -1.438433 0.397254 C -2.688492 -1.168204 0.289500 H -4.292492 0.075789 -0.323582 H -2.758832 2.053446 -0.455638 H -2.403180 1.096484 -1.895098 H -0.786915 1.257414 0.730721 H -0.240955 1.652168 -0.918755 H -0.548549 -0.797662 -1.541239 H 1.469686 -1.713047 -0.358364 H 1.653273 1.294606 0.371178 H 3.723236 -1.062273 0.305375 H 4.001852 1.946380 1.062766 H 5.345547 0.631772 1.070465 H -0.884948 -1.343931 1.460094 H -0.997323 -2.495444 0.124153 H -3.372826 -1.940626 0.680387 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.042787 -0.084709 -0.481954 1 C 6.0000 0 12.011 -4.422362 2.033566 -1.476558 2 C 6.0000 0 12.011 -1.656550 1.803143 -0.634748 3 C 6.0000 0 12.011 -0.691219 -0.917767 -0.914090 4 C 6.0000 0 12.011 2.077705 -1.284868 -0.401834 5 C 6.0000 0 12.011 3.755484 0.481147 0.394439 6 C 6.0000 0 12.011 6.409580 -0.038116 0.886076 7 C 6.0000 0 12.011 8.113321 1.695518 1.678968 8 C 6.0000 0 12.011 -2.287994 -2.718244 0.750701 9 C 6.0000 0 12.011 -5.080513 -2.207585 0.547075 10 H 1.0000 0 1.008 -8.111634 0.143221 -0.611481 11 H 1.0000 0 1.008 -5.213438 3.880450 -0.861030 12 H 1.0000 0 1.008 -4.541352 2.072054 -3.581217 13 H 1.0000 0 1.008 -1.487054 2.376168 1.380863 14 H 1.0000 0 1.008 -0.455339 3.122145 -1.736196 15 H 1.0000 0 1.008 -1.036608 -1.507363 -2.912519 16 H 1.0000 0 1.008 2.777304 -3.237189 -0.677209 17 H 1.0000 0 1.008 3.124233 2.446451 0.701424 18 H 1.0000 0 1.008 7.035896 -2.007405 0.577074 19 H 1.0000 0 1.008 7.562405 3.678125 2.008337 20 H 1.0000 0 1.008 10.101619 1.193877 2.022886 21 H 1.0000 0 1.008 -1.672309 -2.539661 2.759177 22 H 1.0000 0 1.008 -1.884667 -4.715707 0.234614 23 H 1.0000 0 1.008 -6.373718 -3.667251 1.285745 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506260487666 0.00000000 0.00000000 C 2 1 0 1.534747202571 112.47930027 0.00000000 C 3 2 1 1.534910148877 111.34338106 44.47283893 C 4 3 2 1.502724254936 115.36624645 173.72525225 C 5 4 3 1.356161095261 127.25142821 3.65222936 C 6 5 4 1.454570038481 123.88492298 179.00894203 C 7 6 5 1.352965990342 124.80627982 179.95169540 C 4 3 2 1.548504650082 109.92450147 299.43961435 C 1 2 3 1.348257337453 123.10538842 346.43702953 H 1 2 3 1.103541650612 117.49857780 166.28396732 H 2 1 3 1.111984467439 109.71885162 237.07228430 H 2 1 3 1.115701957169 109.28479905 122.70852243 H 3 2 1 1.112502572398 109.48212352 284.20670611 H 3 2 1 1.109489359721 110.11476551 167.29296380 H 4 3 2 1.117633898459 107.37188216 54.43023373 H 5 4 3 1.107084625526 115.02136248 182.22765893 H 6 5 4 1.104337936594 119.77732537 358.91738723 H 7 6 5 1.105695402343 116.16916818 359.91027466 H 8 7 6 1.102763184561 121.19482443 359.95394149 H 8 7 6 1.100288579689 121.66359391 179.95008571 H 9 4 3 1.115665226352 109.29966993 282.14294189 H 9 4 3 1.112389641147 109.89413722 167.44582836 H 10 1 2 1.103513581279 119.47632044 178.41994842 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846419808036 0.00000000 0.00000000 C 2 1 0 2.900251897660 112.47930027 0.00000000 C 3 2 1 2.900559821555 111.34338106 44.47283893 C 4 3 2 2.839737296629 115.36624645 173.72525225 C 5 4 3 2.562773063521 127.25142821 3.65222936 C 6 5 4 2.748739015337 123.88492298 179.00894203 C 7 6 5 2.556735190255 124.80627982 179.95169540 C 4 3 2 2.926249705759 109.92450147 299.43961435 C 1 2 3 2.547837125835 123.10538842 346.43702953 H 1 2 3 2.085391497033 117.49857780 166.28396732 H 2 1 3 2.101346108635 109.71885162 237.07228430 H 2 1 3 2.108371146129 109.28479905 122.70852243 H 3 2 1 2.102325185115 109.48212352 284.20670611 H 3 2 1 2.096631038372 110.11476551 167.29296380 H 4 3 2 2.112021986074 107.37188216 54.43023373 H 5 4 3 2.092086749319 115.02136248 182.22765893 H 6 5 4 2.086896259462 119.77732537 358.91738723 H 7 6 5 2.089461497964 116.16916818 359.91027466 H 8 7 6 2.083920409391 121.19482443 359.95394149 H 8 7 6 2.079244083894 121.66359391 179.95008571 H 9 4 3 2.108301734945 109.29966993 282.14294189 H 9 4 3 2.102111775979 109.89413722 167.44582836 H 10 1 2 2.085338453680 119.47632044 178.41994842 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4613 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11518 la=0 lb=0: 1534 shell pairs la=1 lb=0: 1740 shell pairs la=1 lb=1: 515 shell pairs la=2 lb=0: 497 shell pairs la=2 lb=1: 283 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.51 MB left = 4086.49 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.145916287731 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.834e-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 ... 104744 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4364 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6305489985551844 0.00e+00 1.47e-04 9.64e-04 1.34e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -388.6305624161344099 -1.34e-05 6.72e-05 4.31e-04 1.34e-04 0.2 3 -388.6305637518686922 -1.34e-06 1.28e-05 1.33e-04 2.08e-05 0.1 4 -388.6305637242734861 2.76e-08 8.25e-06 1.22e-04 6.47e-05 0.1 5 -388.6305637630233036 -3.87e-08 7.74e-06 6.30e-05 2.24e-05 0.1 6 -388.6305637504063384 1.26e-08 4.88e-06 3.88e-05 2.23e-05 0.1 7 -388.6305637664880237 -1.61e-08 1.92e-06 1.52e-05 3.09e-06 0.1 8 -388.6305637672056150 -7.18e-10 1.17e-06 1.12e-05 6.91e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.63056376764388 Eh -10575.17527 eV Components: Nuclear Repulsion : 485.14591628773081 Eh 13201.49153 eV Electronic Energy : -873.77648005537469 Eh -23776.66680 eV One Electron Energy: -1484.45883524115197 Eh -40394.17851 eV Two Electron Energy: 610.68235518577728 Eh 16617.51170 eV Virial components: Potential Energy : -772.53619584538342 Eh -21021.77862 eV Kinetic Energy : 383.90563207773954 Eh 10446.60334 eV Virial Ratio : 2.01230753418316 DFT components: N(Alpha) : 37.000036974608 electrons N(Beta) : 37.000036974608 electrons N(Total) : 74.000073949216 electrons E(X) : -56.322034587240 Eh E(C) : -2.427334410953 Eh E(XC) : -58.749368998194 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.1759e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1188e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1662e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1748e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.9144e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.1375e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023064322 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.653628089343 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000441806 0.000044509 -0.000020127 2 C : -0.000268419 0.000338957 -0.000170068 3 C : -0.000046329 0.000348766 -0.000069584 4 C : 0.000038214 -0.000114480 -0.000119622 5 C : 0.000260931 -0.000209415 -0.000102379 6 C : 0.000345609 0.000070463 0.000023401 7 C : 0.000323091 -0.000019115 0.000054759 8 C : 0.000300909 0.000134065 0.000099325 9 C : -0.000088623 -0.000388159 0.000161879 10 C : -0.000365595 -0.000278537 0.000138089 11 H : -0.000120896 0.000006530 -0.000003604 12 H : -0.000064656 0.000103378 -0.000019931 13 H : -0.000068463 0.000084934 -0.000077769 14 H : -0.000032531 0.000111273 0.000033004 15 H : -0.000009600 0.000126953 -0.000063606 16 H : 0.000030545 -0.000044126 -0.000075314 17 H : 0.000069279 -0.000079260 -0.000031744 18 H : 0.000088486 0.000045942 0.000020019 19 H : 0.000074562 -0.000009500 0.000012449 20 H : 0.000069965 0.000034163 0.000024498 21 H : 0.000055985 0.000015263 0.000017108 22 H : -0.000037004 -0.000103142 0.000100823 23 H : -0.000023273 -0.000139946 0.000025475 24 H : -0.000090379 -0.000079517 0.000042919 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 ... 0.0012839622 RMS gradient ... 0.0001513164 MAX gradient ... 0.0004418063 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000048185 0.000024310 -0.000001344 2 C : -0.000012394 0.000039351 -0.000064650 3 C : 0.000032415 0.000035620 -0.000061859 4 C : 0.000075854 0.000028310 0.000057983 5 C : -0.000097211 0.000056822 0.000011146 6 C : 0.000056792 -0.000106074 -0.000058389 7 C : -0.000054998 0.000091783 0.000006992 8 C : 0.000045863 -0.000023840 0.000003156 9 C : 0.000077051 -0.000075749 -0.000002552 10 C : -0.000075509 -0.000048469 0.000013786 11 H : -0.000008838 0.000004255 0.000009384 12 H : -0.000003471 -0.000021198 0.000049708 13 H : 0.000016430 -0.000012691 -0.000009447 14 H : -0.000028152 -0.000020559 0.000013813 15 H : -0.000026350 0.000002241 -0.000009547 16 H : 0.000027783 0.000028276 -0.000026494 17 H : -0.000003388 -0.000031945 0.000016163 18 H : 0.000014516 0.000017150 0.000021846 19 H : 0.000002024 -0.000017658 -0.000000187 20 H : -0.000011708 0.000005520 -0.000002467 21 H : 0.000002620 -0.000003743 0.000000326 22 H : -0.000015063 0.000017154 0.000004862 23 H : -0.000048786 0.000000154 0.000014606 24 H : -0.000013663 0.000010979 0.000013164 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000858915 -0.0000505219 -0.0002839508 Norm of the Cartesian gradient ... 0.0003227407 RMS gradient ... 0.0000380354 MAX gradient ... 0.0001060742 ------- TIMINGS ------- Total SCF gradient time .... 0.735 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.033 sec ( 4.6%) RI-J Coulomb gradient .... 0.171 sec ( 23.2%) XC gradient .... 0.499 sec ( 67.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.653628089 Eh Current gradient norm .... 0.000322741 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 .... 0.999982234 Lowest eigenvalues of augmented Hessian: -0.000000497 0.003641369 0.007216077 0.016164668 0.018910288 Length of the computed step .... 0.005960877 The final length of the internal step .... 0.005960877 Converting the step to Cartesian space: Initial RMS(Int)= 0.0005558546 Transforming coordinates: Iter 0: RMS(Cart)= 0.0016479604 RMS(Int)= 0.5859033614 done Storing new coordinates .... done The predicted energy change is .... -0.000000248 Previously predicted energy change .... -0.000001565 Actually observed energy change .... -0.000001883 Ratio of predicted to observed change .... 1.203073828 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000018833 0.0000050000 YES RMS gradient 0.0000223480 0.0001000000 YES MAX gradient 0.0000847464 0.0003000000 YES RMS step 0.0005558546 0.0020000000 YES MAX step 0.0028113947 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.02 Max(Dihed) 0.16 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) 1.5063 0.000003 -0.0000 1.5062 2. B(C 2,C 1) 1.5347 -0.000007 -0.0001 1.5347 3. B(C 3,C 2) 1.5349 0.000022 -0.0001 1.5348 4. B(C 4,C 3) 1.5027 -0.000047 0.0000 1.5028 5. B(C 5,C 4) 1.3562 0.000011 -0.0000 1.3561 6. B(C 6,C 5) 1.4546 -0.000028 0.0000 1.4546 7. B(C 7,C 6) 1.3530 0.000014 -0.0000 1.3529 8. B(C 8,C 3) 1.5485 0.000085 -0.0001 1.5484 9. B(C 9,C 8) 1.5061 0.000051 -0.0001 1.5060 10. B(C 9,C 0) 1.3483 0.000013 -0.0000 1.3482 11. B(H 10,C 0) 1.1035 0.000008 -0.0000 1.1035 12. B(H 11,C 1) 1.1120 -0.000003 -0.0000 1.1120 13. B(H 12,C 1) 1.1157 0.000006 0.0000 1.1157 14. B(H 13,C 2) 1.1125 0.000007 -0.0000 1.1125 15. B(H 14,C 2) 1.1095 -0.000010 0.0000 1.1095 16. B(H 15,C 3) 1.1176 0.000013 -0.0000 1.1176 17. B(H 16,C 4) 1.1071 0.000026 -0.0001 1.1070 18. B(H 17,C 5) 1.1043 0.000016 -0.0000 1.1043 19. B(H 18,C 6) 1.1057 0.000015 -0.0000 1.1057 20. B(H 19,C 7) 1.1028 0.000011 -0.0000 1.1027 21. B(H 20,C 7) 1.1003 0.000002 -0.0000 1.1003 22. B(H 21,C 8) 1.1157 0.000000 -0.0000 1.1157 23. B(H 22,C 8) 1.1124 -0.000011 0.0000 1.1124 24. B(H 23,C 9) 1.1035 0.000006 -0.0000 1.1035 25. A(C 9,C 0,H 10) 119.40 -0.000024 0.00 119.40 26. A(C 1,C 0,H 10) 117.50 -0.000014 -0.00 117.50 27. A(C 1,C 0,C 9) 123.11 0.000037 -0.00 123.10 28. A(C 0,C 1,C 2) 112.48 -0.000003 0.00 112.48 29. A(H 11,C 1,H 12) 104.78 0.000028 -0.02 104.76 30. A(C 0,C 1,H 11) 109.72 -0.000028 0.02 109.74 31. A(C 0,C 1,H 12) 109.28 0.000014 -0.02 109.27 32. A(C 2,C 1,H 12) 110.18 -0.000008 -0.01 110.18 33. A(C 2,C 1,H 11) 110.11 -0.000001 0.02 110.13 34. A(H 13,C 2,H 14) 106.62 0.000013 -0.01 106.61 35. A(C 3,C 2,H 14) 110.42 0.000029 -0.02 110.40 36. A(C 1,C 2,H 14) 110.11 -0.000020 0.01 110.13 37. A(C 1,C 2,C 3) 111.34 0.000014 0.00 111.34 38. A(C 3,C 2,H 13) 108.73 -0.000011 -0.00 108.73 39. A(C 1,C 2,H 13) 109.48 -0.000023 0.01 109.49 40. A(C 2,C 3,C 4) 115.37 0.000037 -0.01 115.35 41. A(C 2,C 3,H 15) 107.37 -0.000025 0.02 107.39 42. A(C 8,C 3,H 15) 106.10 0.000038 -0.01 106.09 43. A(C 4,C 3,C 8) 110.48 -0.000012 -0.01 110.48 44. A(C 2,C 3,C 8) 109.92 -0.000005 -0.00 109.92 45. A(C 4,C 3,H 15) 107.10 -0.000034 0.01 107.11 46. A(C 5,C 4,H 16) 117.71 -0.000024 0.00 117.72 47. A(C 3,C 4,H 16) 115.02 -0.000038 0.00 115.03 48. A(C 3,C 4,C 5) 127.25 0.000062 -0.01 127.24 49. A(C 6,C 5,H 17) 116.34 -0.000050 0.01 116.35 50. A(C 4,C 5,H 17) 119.78 -0.000001 -0.00 119.77 51. A(C 4,C 5,C 6) 123.88 0.000050 -0.00 123.88 52. A(C 5,C 6,H 18) 116.17 -0.000024 -0.00 116.17 53. A(C 5,C 6,C 7) 124.81 0.000045 0.00 124.81 54. A(C 7,C 6,H 18) 119.02 -0.000021 0.00 119.03 55. A(H 19,C 7,H 20) 117.14 0.000008 0.00 117.14 56. A(C 6,C 7,H 20) 121.66 0.000008 0.00 121.66 57. A(C 6,C 7,H 19) 121.19 -0.000015 -0.00 121.19 58. A(H 21,C 8,H 22) 104.97 0.000020 0.00 104.97 59. A(C 3,C 8,C 9) 112.60 0.000002 -0.01 112.59 60. A(C 9,C 8,H 22) 109.95 -0.000055 0.01 109.96 61. A(C 3,C 8,H 22) 109.89 0.000049 -0.02 109.88 62. A(C 9,C 8,H 21) 109.85 -0.000012 0.01 109.86 63. A(C 3,C 8,H 21) 109.30 -0.000003 -0.00 109.30 64. A(C 0,C 9,C 8) 123.30 -0.000030 -0.00 123.29 65. A(C 8,C 9,H 23) 117.23 0.000026 -0.00 117.23 66. A(C 0,C 9,H 23) 119.48 0.000004 0.00 119.48 67. D(H 11,C 1,C 0,C 9) -136.49 0.000019 -0.02 -136.51 68. D(H 12,C 1,C 0,C 9) 109.15 -0.000006 0.00 109.15 69. D(C 2,C 1,C 0,C 9) -13.56 -0.000004 0.02 -13.54 70. D(H 11,C 1,C 0,H 10) 43.36 0.000011 -0.00 43.35 71. D(C 2,C 1,C 0,H 10) 166.28 -0.000013 0.04 166.32 72. D(C 3,C 2,C 1,H 11) 167.18 -0.000036 0.02 167.20 73. D(H 13,C 2,C 1,H 12) 162.00 0.000014 -0.00 162.00 74. D(H 13,C 2,C 1,C 0) -75.79 0.000024 -0.02 -75.82 75. D(C 3,C 2,C 1,H 12) -77.73 -0.000007 0.00 -77.72 76. D(C 3,C 2,C 1,C 0) 44.47 0.000003 -0.02 44.45 77. D(H 13,C 2,C 1,H 11) 46.91 -0.000015 0.02 46.93 78. D(C 4,C 3,C 2,H 14) 51.08 0.000004 0.00 51.08 79. D(C 8,C 3,C 2,C 1) -60.56 0.000016 -0.01 -60.57 80. D(C 4,C 3,C 2,C 1) 173.73 0.000008 0.01 173.74 81. D(C 4,C 3,C 2,H 13) -65.57 -0.000021 0.02 -65.55 82. D(C 8,C 3,C 2,H 14) 176.79 0.000013 -0.02 176.78 83. D(C 8,C 3,C 2,H 13) 60.15 -0.000012 0.00 60.15 84. D(H 16,C 4,C 3,C 8) 56.80 -0.000016 0.12 56.92 85. D(H 16,C 4,C 3,C 2) -177.77 -0.000003 0.10 -177.67 86. D(C 5,C 4,C 3,H 15) 123.10 -0.000038 0.16 123.26 87. D(C 5,C 4,C 3,C 8) -121.78 -0.000018 0.15 -121.62 88. D(C 5,C 4,C 3,C 2) 3.65 -0.000006 0.13 3.79 89. D(H 17,C 5,C 4,H 16) -179.62 0.000010 -0.01 -179.64 90. D(H 17,C 5,C 4,C 3) -1.08 0.000012 -0.04 -1.13 91. D(C 6,C 5,C 4,H 16) 0.47 0.000007 -0.00 0.46 92. D(C 6,C 5,C 4,C 3) 179.01 0.000009 -0.03 178.97 93. D(H 18,C 6,C 5,H 17) 180.00 -0.000002 0.00 180.00 94. D(H 18,C 6,C 5,C 4) -0.09 0.000001 -0.00 -0.09 95. D(C 7,C 6,C 5,H 17) 0.04 -0.000003 0.01 0.05 96. D(C 7,C 6,C 5,C 4) 179.95 -0.000000 -0.00 179.95 97. D(H 19,C 7,C 6,C 5) -0.05 0.000001 -0.00 -0.05 98. D(H 20,C 7,C 6,H 18) -0.01 -0.000000 0.00 -0.01 99. D(H 20,C 7,C 6,C 5) 179.95 0.000001 -0.00 179.95 100. D(H 19,C 7,C 6,H 18) 180.00 -0.000000 0.00 180.00 101. D(H 21,C 8,C 3,H 15) 166.35 0.000001 0.01 166.36 102. D(H 21,C 8,C 3,C 4) 50.59 0.000026 0.00 50.60 103. D(H 21,C 8,C 3,C 2) -77.86 -0.000009 0.03 -77.83 104. D(C 9,C 8,C 3,H 15) -71.28 -0.000015 0.02 -71.26 105. D(C 9,C 8,C 3,C 4) 172.96 0.000010 0.01 172.98 106. D(C 9,C 8,C 3,C 2) 44.51 -0.000025 0.04 44.55 107. D(H 23,C 9,C 8,H 21) -72.44 0.000007 -0.05 -72.48 108. D(H 23,C 9,C 8,C 3) 165.50 0.000018 -0.05 165.45 109. D(C 0,C 9,C 8,H 22) -137.33 -0.000013 -0.02 -137.35 110. D(C 0,C 9,C 8,H 21) 107.63 0.000001 -0.03 107.60 111. D(C 0,C 9,C 8,C 3) -14.43 0.000012 -0.04 -14.47 112. D(H 23,C 9,C 0,H 10) -1.42 0.000005 0.00 -1.42 113. D(H 23,C 9,C 0,C 1) 178.42 -0.000004 0.02 178.44 114. D(C 8,C 9,C 0,H 10) 178.51 0.000011 -0.01 178.50 115. D(C 8,C 9,C 0,C 1) -1.65 0.000002 0.01 -1.64 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.967 %) Internal coordinates : 0.000 s ( 1.297 %) B/P matrices and projection : 0.002 s (35.560 %) Hessian update/contruction : 0.000 s ( 6.879 %) Making the step : 0.001 s (24.505 %) Converting the step to Cartesian: 0.000 s ( 2.088 %) Storing new data : 0.000 s ( 0.549 %) Checking convergence : 0.000 s ( 0.725 %) Final printing : 0.001 s (27.363 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 12 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.197463 -0.044722 -0.254296 C -2.340292 1.076090 -0.781326 C -0.876429 0.954148 -0.336921 C -0.365919 -0.485756 -0.484503 C 1.099528 -0.679851 -0.214143 C 1.986883 0.254419 0.208730 C 3.391443 -0.020267 0.468754 C 4.292620 0.896802 0.889815 C -1.210213 -1.437829 0.397697 C -2.687950 -1.167857 0.290383 H -4.292269 0.075735 -0.322678 H -2.758754 2.053678 -0.456199 H -2.403978 1.095895 -1.895039 H -0.785693 1.257876 0.729463 H -0.240841 1.651579 -0.920559 H -0.549564 -0.798637 -1.541586 H 1.470134 -1.712564 -0.361355 H 1.652353 1.294032 0.372443 H 3.723176 -1.062031 0.303839 H 4.000699 1.945585 1.065525 H 5.344814 0.631430 1.071664 H -0.883748 -1.342427 1.460254 H -0.996531 -2.494959 0.125173 H -3.372005 -1.940370 0.681519 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.042330 -0.084513 -0.480550 1 C 6.0000 0 12.011 -4.422511 2.033515 -1.476492 2 C 6.0000 0 12.011 -1.656210 1.803079 -0.636688 3 C 6.0000 0 12.011 -0.691487 -0.917946 -0.915578 4 C 6.0000 0 12.011 2.077807 -1.284732 -0.404671 5 C 6.0000 0 12.011 3.754664 0.480783 0.394442 6 C 6.0000 0 12.011 6.408898 -0.038299 0.885816 7 C 6.0000 0 12.011 8.111876 1.694710 1.681507 8 C 6.0000 0 12.011 -2.286970 -2.717103 0.751539 9 C 6.0000 0 12.011 -5.079490 -2.206931 0.548745 10 H 1.0000 0 1.008 -8.111214 0.143119 -0.609774 11 H 1.0000 0 1.008 -5.213289 3.880888 -0.862091 12 H 1.0000 0 1.008 -4.542859 2.070941 -3.581105 13 H 1.0000 0 1.008 -1.484744 2.377042 1.378486 14 H 1.0000 0 1.008 -0.455123 3.121031 -1.739603 15 H 1.0000 0 1.008 -1.038526 -1.509205 -2.913176 16 H 1.0000 0 1.008 2.778150 -3.236278 -0.682862 17 H 1.0000 0 1.008 3.122495 2.445367 0.703816 18 H 1.0000 0 1.008 7.035783 -2.006948 0.574172 19 H 1.0000 0 1.008 7.560225 3.676623 2.013551 20 H 1.0000 0 1.008 10.100234 1.193230 2.025152 21 H 1.0000 0 1.008 -1.670041 -2.536819 2.759479 22 H 1.0000 0 1.008 -1.883170 -4.714790 0.236543 23 H 1.0000 0 1.008 -6.372167 -3.666767 1.287884 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506227994649 0.00000000 0.00000000 C 2 1 0 1.534686413194 112.48085102 0.00000000 C 3 2 1 1.534837008937 111.34383591 44.45377120 C 4 3 2 1.502765266174 115.35501167 173.73549165 C 5 4 3 1.356126698875 127.24326844 3.78490111 C 6 5 4 1.454597540963 123.88077168 178.97483175 C 7 6 5 1.352932915057 124.80667751 179.95168207 C 4 3 2 1.548403316339 109.91919707 299.42887671 C 1 2 3 1.348225477423 123.10531612 346.45958422 H 1 2 3 1.103533738172 117.49534072 166.32131211 H 2 1 3 1.111977993766 109.73812680 237.03176308 H 2 1 3 1.115708229550 109.26876872 122.69021898 H 3 2 1 1.112501110505 109.49190010 284.18232715 H 3 2 1 1.109510895939 110.12970884 167.26277580 H 4 3 2 1.117606494141 107.39351350 54.41734807 H 5 4 3 1.107030840302 115.02569349 182.33134937 H 6 5 4 1.104313220806 119.77356609 358.87469676 H 7 6 5 1.105674688536 116.16572003 359.90623363 H 8 7 6 1.102741067429 121.19352451 359.95117495 H 8 7 6 1.100274458775 121.66393025 179.94670116 H 9 4 3 1.115664282759 109.29867749 282.17027683 H 9 4 3 1.112409069211 109.87680586 167.48073186 H 10 1 2 1.103491487821 119.47957621 178.43958081 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846358405133 0.00000000 0.00000000 C 2 1 0 2.900137022387 112.48085102 0.00000000 C 3 2 1 2.900421607098 111.34383591 44.45377120 C 4 3 2 2.839814796637 115.35501167 173.73549165 C 5 4 3 2.562708063772 127.24326844 3.78490111 C 6 5 4 2.748790987496 123.88077168 178.97483175 C 7 6 5 2.556672687026 124.80667751 179.95168207 C 4 3 2 2.926058212736 109.91919707 299.42887671 C 1 2 3 2.547776919104 123.10531612 346.45958422 H 1 2 3 2.085376544687 117.49534072 166.32131211 H 2 1 3 2.101333875166 109.73812680 237.03176308 H 2 1 3 2.108382999211 109.26876872 122.69021898 H 3 2 1 2.102322422538 109.49190010 284.18232715 H 3 2 1 2.096671735927 110.12970884 167.26277580 H 4 3 2 2.111970199418 107.39351350 54.41734807 H 5 4 3 2.091985109975 115.02569349 182.33134937 H 6 5 4 2.086849553391 119.77356609 358.87469676 H 7 6 5 2.089422354542 116.16572003 359.90623363 H 8 7 6 2.083878614068 121.19352451 359.95117495 H 8 7 6 2.079217399233 121.66393025 179.94670116 H 9 4 3 2.108299951812 109.29867749 282.17027683 H 9 4 3 2.102148489700 109.87680586 167.48073186 H 10 1 2 2.085296703095 119.47957621 178.43958081 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 210 Number of shells ... 102 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 644 # of shells in Aux-J ... 220 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 5253 Shell pairs after pre-screening ... 4613 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11518 la=0 lb=0: 1534 shell pairs la=1 lb=0: 1740 shell pairs la=1 lb=1: 515 shell pairs la=2 lb=0: 497 shell pairs la=2 lb=1: 283 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.51 MB left = 4086.49 MB needed = 0.68 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.170503484587 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.834e-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 ... 104745 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4364 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 644 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 210 Nuclear Repulsion ENuc .... 485.1705034846 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6305592773830426 0.00e+00 6.47e-05 4.34e-04 6.41e-05 0.2 *** Restarting incremental Fock matrix formation *** 2 -388.6305620140628321 -2.74e-06 3.00e-05 1.96e-04 6.39e-05 0.2 3 -388.6305622882442208 -2.74e-07 5.89e-06 5.46e-05 1.11e-05 0.1 4 -388.6305622827803177 5.46e-09 3.81e-06 5.04e-05 3.43e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.63056229437058 Eh -10575.17523 eV Components: Nuclear Repulsion : 485.17050348458741 Eh 13202.16058 eV Electronic Energy : -873.80106577895799 Eh -23777.33582 eV One Electron Energy: -1484.50820575022044 Eh -40395.52195 eV Two Electron Energy: 610.70713997126245 Eh 16618.18613 eV Virial components: Potential Energy : -772.53720519869898 Eh -21021.80608 eV Kinetic Energy : 383.90664290432841 Eh 10446.63085 eV Virial Ratio : 2.01230486493879 DFT components: N(Alpha) : 37.000037081543 electrons N(Beta) : 37.000037081543 electrons N(Total) : 74.000074163086 electrons E(X) : -56.322268885687 Eh E(C) : -2.427355373707 Eh E(XC) : -58.749624259394 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.4639e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.0449e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.8061e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.1624e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.4329e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.1081e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.908092 -269.6129 1 2.0000 -9.902140 -269.4509 2 2.0000 -9.901256 -269.4269 3 2.0000 -9.900681 -269.4112 4 2.0000 -9.900623 -269.4096 5 2.0000 -9.897158 -269.3154 6 2.0000 -9.896751 -269.3043 7 2.0000 -9.893389 -269.2128 8 2.0000 -9.893348 -269.2117 9 2.0000 -9.892844 -269.1980 10 2.0000 -0.760066 -20.6824 11 2.0000 -0.718815 -19.5599 12 2.0000 -0.681327 -18.5398 13 2.0000 -0.664575 -18.0840 14 2.0000 -0.630930 -17.1685 15 2.0000 -0.558555 -15.1991 16 2.0000 -0.550265 -14.9735 17 2.0000 -0.503379 -13.6976 18 2.0000 -0.481241 -13.0952 19 2.0000 -0.455778 -12.4023 20 2.0000 -0.439417 -11.9571 21 2.0000 -0.412706 -11.2303 22 2.0000 -0.401748 -10.9321 23 2.0000 -0.377623 -10.2756 24 2.0000 -0.376587 -10.2475 25 2.0000 -0.362626 -9.8676 26 2.0000 -0.344215 -9.3666 27 2.0000 -0.338474 -9.2103 28 2.0000 -0.335875 -9.1396 29 2.0000 -0.330146 -8.9837 30 2.0000 -0.300471 -8.1762 31 2.0000 -0.291068 -7.9204 32 2.0000 -0.279658 -7.6099 33 2.0000 -0.276971 -7.5368 34 2.0000 -0.270417 -7.3584 35 2.0000 -0.211209 -5.7473 36 2.0000 -0.197590 -5.3767 37 0.0000 -0.056969 -1.5502 38 0.0000 -0.015425 -0.4197 39 0.0000 0.032381 0.8811 40 0.0000 0.038769 1.0550 41 0.0000 0.045775 1.2456 42 0.0000 0.066384 1.8064 43 0.0000 0.068534 1.8649 44 0.0000 0.072547 1.9741 45 0.0000 0.078076 2.1245 46 0.0000 0.098819 2.6890 47 0.0000 0.102324 2.7844 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.104511 1 C : 0.079148 2 C : -0.005138 3 C : -0.080141 4 C : -0.041283 5 C : -0.001184 6 C : -0.011180 7 C : -0.056447 8 C : 0.059309 9 C : -0.060111 10 H : 0.001699 11 H : 0.020655 12 H : 0.026806 13 H : 0.024833 14 H : 0.021349 15 H : 0.024745 16 H : -0.004837 17 H : -0.002120 18 H : -0.000633 19 H : 0.024759 20 H : 0.032356 21 H : 0.031814 22 H : 0.019858 23 H : 0.000255 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.181122 s : 3.181122 pz : 1.006048 p : 2.891686 px : 0.890947 py : 0.994691 dz2 : 0.004770 d : 0.031703 dxz : 0.002857 dyz : 0.005811 dx2y2 : 0.010754 dxy : 0.007512 1 C s : 2.934440 s : 2.934440 pz : 1.005859 p : 2.953335 px : 0.963934 py : 0.983543 dz2 : 0.009235 d : 0.033076 dxz : 0.005070 dyz : 0.003494 dx2y2 : 0.007323 dxy : 0.007955 2 C s : 3.018828 s : 3.018828 pz : 0.991286 p : 2.954245 px : 0.981099 py : 0.981860 dz2 : 0.007067 d : 0.032065 dxz : 0.004873 dyz : 0.005566 dx2y2 : 0.006822 dxy : 0.007737 3 C s : 3.047379 s : 3.047379 pz : 1.009807 p : 2.991866 px : 0.969303 py : 1.012757 dz2 : 0.009106 d : 0.040896 dxz : 0.006216 dyz : 0.007007 dx2y2 : 0.010066 dxy : 0.008501 4 C s : 3.209226 s : 3.209226 pz : 0.978582 p : 2.801012 px : 0.931648 py : 0.890783 dz2 : 0.003361 d : 0.031044 dxz : 0.006067 dyz : 0.002660 dx2y2 : 0.010072 dxy : 0.008884 5 C s : 3.168533 s : 3.168533 pz : 0.991195 p : 2.800885 px : 0.892209 py : 0.917482 dz2 : 0.003297 d : 0.031765 dxz : 0.005887 dyz : 0.003002 dx2y2 : 0.010643 dxy : 0.008936 6 C s : 3.158897 s : 3.158897 pz : 0.968764 p : 2.819373 px : 0.938840 py : 0.911769 dz2 : 0.003376 d : 0.032910 dxz : 0.006378 dyz : 0.002933 dx2y2 : 0.011308 dxy : 0.008915 7 C s : 3.133450 s : 3.133450 pz : 1.013214 p : 2.900674 px : 0.943720 py : 0.943740 dz2 : 0.002099 d : 0.022322 dxz : 0.002564 dyz : 0.002516 dx2y2 : 0.009282 dxy : 0.005862 8 C s : 2.967037 s : 2.967037 pz : 1.004737 p : 2.941015 px : 0.956725 py : 0.979552 dz2 : 0.008654 d : 0.032640 dxz : 0.006415 dyz : 0.003047 dx2y2 : 0.008972 dxy : 0.005553 9 C s : 3.161352 s : 3.161352 pz : 0.994928 p : 2.867259 px : 0.930571 py : 0.941759 dz2 : 0.003630 d : 0.031500 dxz : 0.005470 dyz : 0.004009 dx2y2 : 0.008180 dxy : 0.010211 10 H s : 0.976193 s : 0.976193 pz : 0.004744 p : 0.022108 px : 0.013410 py : 0.003954 11 H s : 0.957367 s : 0.957367 pz : 0.005817 p : 0.021978 px : 0.005171 py : 0.010990 12 H s : 0.950969 s : 0.950969 pz : 0.012930 p : 0.022225 px : 0.004191 py : 0.005104 13 H s : 0.953473 s : 0.953473 pz : 0.012320 p : 0.021693 px : 0.004376 py : 0.004997 14 H s : 0.956879 s : 0.956879 pz : 0.007240 p : 0.021772 px : 0.006963 py : 0.007569 15 H s : 0.954277 s : 0.954277 pz : 0.011972 p : 0.020978 px : 0.004301 py : 0.004705 16 H s : 0.982509 s : 0.982509 pz : 0.004928 p : 0.022327 px : 0.004870 py : 0.012529 17 H s : 0.979534 s : 0.979534 pz : 0.004978 p : 0.022586 px : 0.004781 py : 0.012826 18 H s : 0.978389 s : 0.978389 pz : 0.004735 p : 0.022244 px : 0.004732 py : 0.012777 19 H s : 0.952113 s : 0.952113 pz : 0.005264 p : 0.023128 px : 0.004969 py : 0.012894 20 H s : 0.944498 s : 0.944498 pz : 0.005373 p : 0.023146 px : 0.012959 py : 0.004814 21 H s : 0.946133 s : 0.946133 pz : 0.012128 p : 0.022053 px : 0.004947 py : 0.004979 22 H s : 0.958210 s : 0.958210 pz : 0.005459 p : 0.021932 px : 0.004478 py : 0.011995 23 H s : 0.977570 s : 0.977570 pz : 0.006001 p : 0.022175 px : 0.007273 py : 0.008901 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.049882 1 C : -0.047142 2 C : -0.037894 3 C : -0.042757 4 C : -0.019575 5 C : -0.049985 6 C : -0.034780 7 C : -0.065993 8 C : -0.037453 9 C : -0.051079 10 H : 0.027107 11 H : 0.036020 12 H : 0.036348 13 H : 0.028871 14 H : 0.028659 15 H : 0.040352 16 H : 0.026016 17 H : 0.029271 18 H : 0.031045 19 H : 0.025353 20 H : 0.028509 21 H : 0.037461 22 H : 0.033738 23 H : 0.027791 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.880942 s : 2.880942 pz : 1.002272 p : 3.084667 px : 1.031896 py : 1.050500 dz2 : 0.010095 d : 0.084273 dxz : 0.007369 dyz : 0.014198 dx2y2 : 0.029222 dxy : 0.023387 1 C s : 2.841753 s : 2.841753 pz : 1.052954 p : 3.119035 px : 1.025806 py : 1.040275 dz2 : 0.024907 d : 0.086354 dxz : 0.011627 dyz : 0.008742 dx2y2 : 0.019965 dxy : 0.021113 2 C s : 2.846383 s : 2.846383 pz : 1.060807 p : 3.108126 px : 1.020802 py : 1.026517 dz2 : 0.019472 d : 0.083386 dxz : 0.011774 dyz : 0.013191 dx2y2 : 0.019879 dxy : 0.019069 3 C s : 2.842752 s : 2.842752 pz : 1.042316 p : 3.097398 px : 1.020992 py : 1.034090 dz2 : 0.023873 d : 0.102607 dxz : 0.014891 dyz : 0.015892 dx2y2 : 0.026859 dxy : 0.021093 4 C s : 2.885672 s : 2.885672 pz : 0.967844 p : 3.050291 px : 1.030668 py : 1.051779 dz2 : 0.007559 d : 0.083611 dxz : 0.012910 dyz : 0.006497 dx2y2 : 0.030556 dxy : 0.026089 5 C s : 2.874816 s : 2.874816 pz : 0.993459 p : 3.088167 px : 1.037909 py : 1.056799 dz2 : 0.007681 d : 0.087003 dxz : 0.013662 dyz : 0.007172 dx2y2 : 0.031812 dxy : 0.026675 6 C s : 2.879547 s : 2.879547 pz : 0.964628 p : 3.066539 px : 1.045373 py : 1.056538 dz2 : 0.007809 d : 0.088694 dxz : 0.014724 dyz : 0.007011 dx2y2 : 0.032785 dxy : 0.026365 7 C s : 2.899618 s : 2.899618 pz : 1.001690 p : 3.103765 px : 1.048473 py : 1.053602 dz2 : 0.005066 d : 0.062610 dxz : 0.006257 dyz : 0.006214 dx2y2 : 0.026797 dxy : 0.018277 8 C s : 2.847926 s : 2.847926 pz : 1.047592 p : 3.104065 px : 1.022352 py : 1.034121 dz2 : 0.022085 d : 0.085462 dxz : 0.015901 dyz : 0.008660 dx2y2 : 0.024742 dxy : 0.014073 9 C s : 2.880122 s : 2.880122 pz : 1.005962 p : 3.086770 px : 1.025497 py : 1.055312 dz2 : 0.008160 d : 0.084187 dxz : 0.012382 dyz : 0.010799 dx2y2 : 0.024505 dxy : 0.028341 10 H s : 0.906230 s : 0.906230 pz : 0.014064 p : 0.066663 px : 0.040544 py : 0.012055 11 H s : 0.899645 s : 0.899645 pz : 0.015003 p : 0.064335 px : 0.016348 py : 0.032985 12 H s : 0.899485 s : 0.899485 pz : 0.039123 p : 0.064166 px : 0.012373 py : 0.012669 13 H s : 0.906119 s : 0.906119 pz : 0.037717 p : 0.065011 px : 0.012693 py : 0.014601 14 H s : 0.905923 s : 0.905923 pz : 0.019921 p : 0.065418 px : 0.021945 py : 0.023552 15 H s : 0.894487 s : 0.894487 pz : 0.036771 p : 0.065161 px : 0.013423 py : 0.014967 16 H s : 0.907161 s : 0.907161 pz : 0.014449 p : 0.066823 px : 0.015182 py : 0.037193 17 H s : 0.904084 s : 0.904084 pz : 0.014196 p : 0.066646 px : 0.014251 py : 0.038199 18 H s : 0.904594 s : 0.904594 pz : 0.013176 p : 0.064360 px : 0.013646 py : 0.037539 19 H s : 0.907305 s : 0.907305 pz : 0.015390 p : 0.067342 px : 0.013411 py : 0.038542 20 H s : 0.903900 s : 0.903900 pz : 0.015748 p : 0.067591 px : 0.038689 py : 0.013154 21 H s : 0.897685 s : 0.897685 pz : 0.037785 p : 0.064854 px : 0.014698 py : 0.012370 22 H s : 0.901600 s : 0.901600 pz : 0.014243 p : 0.064662 px : 0.013364 py : 0.037055 23 H s : 0.905435 s : 0.905435 pz : 0.017561 p : 0.066774 px : 0.023660 py : 0.025552 ***************************** * 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 6.1045 6.0000 -0.1045 4.0323 4.0323 -0.0000 1 C 5.9209 6.0000 0.0791 3.9754 3.9754 -0.0000 2 C 6.0051 6.0000 -0.0051 4.0786 4.0786 0.0000 3 C 6.0801 6.0000 -0.0801 4.0805 4.0805 0.0000 4 C 6.0413 6.0000 -0.0413 3.9032 3.9032 0.0000 5 C 6.0012 6.0000 -0.0012 3.9187 3.9187 0.0000 6 C 6.0112 6.0000 -0.0112 4.0075 4.0075 0.0000 7 C 6.0564 6.0000 -0.0564 3.9076 3.9076 0.0000 8 C 5.9407 6.0000 0.0593 3.9270 3.9270 0.0000 9 C 6.0601 6.0000 -0.0601 4.0071 4.0071 0.0000 10 H 0.9983 1.0000 0.0017 0.9810 0.9810 -0.0000 11 H 0.9793 1.0000 0.0207 0.9776 0.9776 0.0000 12 H 0.9732 1.0000 0.0268 0.9793 0.9793 -0.0000 13 H 0.9752 1.0000 0.0248 0.9799 0.9799 0.0000 14 H 0.9787 1.0000 0.0213 0.9760 0.9760 0.0000 15 H 0.9753 1.0000 0.0247 0.9700 0.9700 0.0000 16 H 1.0048 1.0000 -0.0048 0.9916 0.9916 0.0000 17 H 1.0021 1.0000 -0.0021 1.0011 1.0011 -0.0000 18 H 1.0006 1.0000 -0.0006 0.9849 0.9849 0.0000 19 H 0.9752 1.0000 0.0248 0.9830 0.9830 0.0000 20 H 0.9676 1.0000 0.0324 0.9744 0.9744 0.0000 21 H 0.9682 1.0000 0.0318 0.9885 0.9885 0.0000 22 H 0.9801 1.0000 0.0199 0.9804 0.9804 -0.0000 23 H 0.9997 1.0000 0.0003 0.9801 0.9801 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0403 B( 0-C , 9-C ) : 1.9227 B( 0-C , 10-H ) : 0.9537 B( 1-C , 2-C ) : 1.0896 B( 1-C , 11-H ) : 0.9188 B( 1-C , 12-H ) : 0.9078 B( 2-C , 3-C ) : 1.0803 B( 2-C , 13-H ) : 0.9215 B( 2-C , 14-H ) : 0.9168 B( 3-C , 4-C ) : 1.0040 B( 3-C , 8-C ) : 1.0354 B( 3-C , 15-H ) : 0.8858 B( 4-C , 5-C ) : 1.7834 B( 4-C , 7-C ) : 0.1434 B( 4-C , 16-H ) : 0.9550 B( 5-C , 6-C ) : 1.1307 B( 5-C , 17-H ) : 0.9423 B( 6-C , 7-C ) : 1.8730 B( 6-C , 18-H ) : 0.9586 B( 7-C , 19-H ) : 0.9450 B( 7-C , 20-H ) : 0.9428 B( 8-C , 9-C ) : 1.0351 B( 8-C , 21-H ) : 0.9093 B( 8-C , 22-H ) : 0.9176 B( 9-C , 23-H ) : 0.9541 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.214 sec Sum of individual times .... 1.078 sec ( 88.8%) SCF preparation .... 0.426 sec ( 35.1%) Fock matrix formation .... 0.567 sec ( 46.7%) Startup .... 0.002 sec ( 0.3% of F) Split-RI-J .... 0.220 sec ( 38.8% of F) XC integration .... 0.445 sec ( 78.4% of F) Basis function eval. .... 0.154 sec ( 34.7% of XC) Density eval. .... 0.092 sec ( 20.8% of XC) XC-Functional eval. .... 0.022 sec ( 5.1% of XC) XC-Potential eval. .... 0.117 sec ( 26.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.006 sec ( 0.5%) Total Energy calculation .... 0.003 sec ( 0.3%) Population analysis .... 0.028 sec ( 2.3%) Orbital Transformation .... 0.006 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.010 sec ( 0.8%) SOSCF solution .... 0.031 sec ( 2.6%) Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.023066132 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.653628426552 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 24 Number of basis functions ... 210 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.014284 -0.101440 0.035582 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -388.6305622943705771 Eh Basis : AO X Y Z Electronic contribution: -0.003194093 -1.351219522 -0.134091676 Nuclear contribution : -0.185787410 1.319395250 0.045836705 ----------------------------------------- Total Dipole Moment : -0.188981503 -0.031824272 -0.088254972 ----------------------------------------- Magnitude (a.u.) : 0.210987518 Magnitude (Debye) : 0.536287651 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.122115 0.019198 0.017360 Rotational constants in MHz : 3660.927275 575.549496 520.450132 Dipole components along the rotational axes: x,y,z [a.u.] : -0.200719 0.002667 0.064965 x,y,z [Debye]: -0.510188 0.006779 0.165127 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 10.8 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 ... 67.443 sec (= 1.124 min) Startup calculation ... 13.906 sec (= 0.232 min) 20.6 % SCF iterations ... 35.330 sec (= 0.589 min) 52.4 % Property calculations ... 0.659 sec (= 0.011 min) 1.0 % SCF Gradient evaluation ... 17.488 sec (= 0.291 min) 25.9 % Geometry relaxation ... 0.061 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 16 seconds 109 msec