***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 13:46:35 2026 * Host name: algochem-pc1 * Process ID: 55368 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,12} *********************************** *************************************** 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) 1.5174 0.391338 2. B(C 2,C 1) 1.4794 0.449950 3. B(C 3,C 2) 1.5362 0.365108 4. B(C 4,C 3) 1.4593 0.484436 5. B(C 5,C 4) 1.3152 0.822412 6. B(C 6,C 5) 1.4520 0.497492 7. B(C 7,C 6) 1.2997 0.870705 8. B(C 8,C 7) 1.4628 0.478167 9. B(C 8,C 3) 1.4820 0.445615 10. B(C 9,C 0) 1.3267 0.788504 11. B(H 10,C 0) 1.0806 0.372726 12. B(H 11,C 1) 1.1074 0.337803 13. B(H 12,C 1) 1.1010 0.345795 14. B(H 13,C 2) 1.1236 0.318339 15. B(H 14,C 2) 1.0920 0.357519 16. B(H 15,C 3) 1.1284 0.312775 17. B(H 16,C 4) 1.1074 0.337823 18. B(H 17,C 5) 1.0865 0.364709 19. B(H 18,C 6) 1.0824 0.370311 20. B(H 19,C 7) 1.1084 0.336579 21. B(H 20,C 8) 1.1416 0.297952 22. B(H 21,C 8) 1.1293 0.311712 23. B(H 22,C 9) 1.0833 0.369026 24. B(H 23,C 9) 1.0847 0.367239 25. A(C 9,C 0,H 10) 122.9204 0.369850 26. A(C 1,C 0,C 9) 119.0956 0.417325 27. A(C 1,C 0,H 10) 117.9840 0.328668 28. A(C 2,C 1,H 12) 113.9542 0.332196 29. A(C 2,C 1,H 11) 114.2329 0.330913 30. A(C 0,C 1,H 11) 103.5638 0.323390 31. A(H 11,C 1,H 12) 105.8206 0.286123 32. A(C 0,C 1,H 12) 109.0142 0.324634 33. A(C 0,C 1,C 2) 109.6408 0.378174 34. A(H 13,C 2,H 14) 105.4121 0.284967 35. A(C 3,C 2,H 14) 109.0137 0.322720 36. A(C 1,C 2,C 3) 109.4321 0.373668 37. A(C 1,C 2,H 14) 115.0033 0.334039 38. A(C 3,C 2,H 13) 108.9913 0.316660 39. A(C 1,C 2,H 13) 108.7986 0.327685 40. A(C 2,C 3,C 4) 108.6523 0.378466 41. A(C 2,C 3,H 15) 102.9386 0.315753 42. A(C 8,C 3,H 15) 108.5131 0.326214 43. A(C 4,C 3,C 8) 114.2163 0.391820 44. A(C 2,C 3,C 8) 110.4652 0.373045 45. A(C 4,C 3,H 15) 111.4729 0.330741 46. A(C 5,C 4,H 16) 113.7771 0.366299 47. A(C 3,C 4,H 16) 118.2049 0.334993 48. A(C 3,C 4,C 5) 128.0115 0.436872 49. A(C 6,C 5,H 17) 118.9799 0.340805 50. A(C 4,C 5,H 17) 123.4910 0.371147 51. A(C 4,C 5,C 6) 117.5291 0.438973 52. A(C 5,C 6,H 18) 119.2780 0.341676 53. A(C 5,C 6,C 7) 118.0165 0.443522 54. A(C 7,C 6,H 18) 122.7055 0.375802 55. A(C 6,C 7,C 8) 128.4411 0.440357 56. A(C 8,C 7,H 19) 115.9038 0.334065 57. A(C 6,C 7,H 19) 115.6551 0.369669 58. A(C 3,C 8,C 7) 113.7775 0.390929 59. A(H 20,C 8,H 21) 105.5695 0.276154 60. A(C 7,C 8,H 21) 109.8913 0.329844 61. A(C 3,C 8,H 21) 111.0881 0.326031 62. A(C 7,C 8,H 20) 108.5191 0.327396 63. A(C 3,C 8,H 20) 107.6074 0.323621 64. A(H 22,C 9,H 23) 124.4098 0.292865 65. A(C 0,C 9,H 23) 117.3678 0.368909 66. A(C 0,C 9,H 22) 118.2224 0.369216 67. D(C 2,C 1,C 0,C 9) 120.0013 0.011390 68. D(H 11,C 1,C 0,H 10) 62.3055 0.011390 69. D(C 2,C 1,C 0,H 10) -59.9983 0.011390 70. D(H 11,C 1,C 0,C 9) -117.6949 0.011390 71. D(H 12,C 1,C 0,C 9) -5.3754 0.011390 72. D(C 3,C 2,C 1,H 11) 63.1581 0.015992 73. D(H 13,C 2,C 1,H 12) 60.3344 0.015992 74. D(C 3,C 2,C 1,C 0) 178.8617 0.015992 75. D(H 13,C 2,C 1,C 0) -62.1511 0.015992 76. D(H 13,C 2,C 1,H 11) -177.8547 0.015992 77. D(C 3,C 2,C 1,H 12) -58.6528 0.015992 78. D(C 4,C 3,C 2,H 14) -172.7188 0.010674 79. D(C 8,C 3,C 2,C 1) -173.2573 0.010674 80. D(C 4,C 3,C 2,C 1) 60.7233 0.010674 81. D(C 4,C 3,C 2,H 13) -58.1445 0.010674 82. D(C 8,C 3,C 2,H 14) -46.6994 0.010674 83. D(C 8,C 3,C 2,H 13) 67.8748 0.010674 84. D(C 5,C 4,C 3,H 15) -124.2799 0.017308 85. D(C 5,C 4,C 3,C 8) -0.8412 0.017308 86. D(C 5,C 4,C 3,C 2) 122.9691 0.017308 87. D(H 16,C 4,C 3,C 8) 178.1685 0.017308 88. D(H 16,C 4,C 3,C 2) -58.0212 0.017308 89. D(H 17,C 5,C 4,H 16) 1.1529 0.049172 90. D(H 17,C 5,C 4,C 3) -179.8007 0.049172 91. D(C 6,C 5,C 4,H 16) -178.8467 0.049172 92. D(C 6,C 5,C 4,C 3) 0.1997 0.049172 93. D(H 18,C 6,C 5,H 17) 0.2136 0.016856 94. D(H 18,C 6,C 5,C 4) -179.7868 0.016856 95. D(C 7,C 6,C 5,H 17) -179.7872 0.016856 96. D(C 7,C 6,C 5,C 4) 0.2124 0.016856 97. D(C 8,C 7,C 6,C 5) 0.1021 0.055854 98. D(H 19,C 7,C 6,H 18) 0.1021 0.055854 99. D(H 19,C 7,C 6,C 5) -179.8971 0.055854 100. D(C 8,C 7,C 6,H 18) -179.8987 0.055854 101. D(H 21,C 8,C 7,C 6) -126.0224 0.016859 102. D(H 20,C 8,C 7,H 19) -60.9981 0.016859 103. D(C 3,C 8,C 7,H 19) 179.2542 0.016859 104. D(C 3,C 8,C 7,C 6) -0.7450 0.016859 105. D(H 20,C 8,C 3,H 15) 5.7577 0.015687 106. D(H 20,C 8,C 3,C 4) -119.2641 0.015687 107. D(H 20,C 8,C 3,C 2) 117.9054 0.015687 108. D(H 20,C 8,C 7,C 6) 119.0027 0.016859 109. D(C 7,C 8,C 3,H 15) 126.0202 0.015687 110. D(C 7,C 8,C 3,C 4) 0.9985 0.015687 111. D(C 7,C 8,C 3,C 2) -121.8320 0.015687 112. D(H 23,C 9,C 0,H 10) -0.0003 0.044790 113. D(H 23,C 9,C 0,C 1) -179.9999 0.044790 114. D(H 22,C 9,C 0,H 10) 179.9994 0.044790 115. D(H 22,C 9,C 0,C 1) -0.0002 0.044790 ----------------------------------------------------------------- Number of atoms .... 24 Number of degrees of freedom .... 115 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.059131 0.011214 -0.212157 C 1.653787 0.294790 -0.709107 C 0.740198 0.448986 0.444191 C -0.675094 0.764043 -0.063472 C -1.130550 -0.345536 -0.894639 C -2.209962 -1.081420 -0.742733 C -3.078996 -0.774534 0.379305 C -2.742583 0.207531 1.161283 C -1.573685 1.082385 1.071215 C 3.653407 -1.120081 -0.568551 H 3.531395 0.748469 0.421215 H 1.774048 1.211002 -1.319375 H 1.355448 -0.497639 -1.412901 H 0.716143 -0.516327 1.018617 H 1.035994 1.210525 1.168715 H -0.522053 1.701112 -0.673113 H -0.524222 -0.619680 -1.779800 H -2.478091 -1.897112 -1.408555 H -3.973276 -1.364604 0.533076 H -3.432393 0.406498 2.005734 H -1.934572 2.156809 0.934996 H -1.010787 1.073522 2.050164 H 3.109088 -1.805766 -1.206647 H 4.657627 -1.294185 -0.197460 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.780920 0.021191 -0.400919 1 C 6.0000 0 12.011 3.125205 0.557072 -1.340018 2 C 6.0000 0 12.011 1.398772 0.848461 0.839399 3 C 6.0000 0 12.011 -1.275743 1.443832 -0.119945 4 C 6.0000 0 12.011 -2.136430 -0.652968 -1.690623 5 C 6.0000 0 12.011 -4.176223 -2.043588 -1.403562 6 C 6.0000 0 12.011 -5.818459 -1.463657 0.716783 7 C 6.0000 0 12.011 -5.182731 0.392177 2.194507 8 C 6.0000 0 12.011 -2.973834 2.045411 2.024303 9 C 6.0000 0 12.011 6.903939 -2.116646 -1.074406 10 H 1.0000 0 1.008 6.673369 1.414401 0.795981 11 H 1.0000 0 1.008 3.352465 2.288462 -2.493257 12 H 1.0000 0 1.008 2.561426 -0.940401 -2.669996 13 H 1.0000 0 1.008 1.353314 -0.975717 1.924907 14 H 1.0000 0 1.008 1.957745 2.287561 2.208551 15 H 1.0000 0 1.008 -0.986537 3.214636 -1.271999 16 H 1.0000 0 1.008 -0.990636 -1.171025 -3.363335 17 H 1.0000 0 1.008 -4.682913 -3.585022 -2.661783 18 H 1.0000 0 1.008 -7.508403 -2.578728 1.007368 19 H 1.0000 0 1.008 -6.486283 0.768170 3.790288 20 H 1.0000 0 1.008 -3.655811 4.075778 1.766886 21 H 1.0000 0 1.008 -1.910111 2.028663 3.874248 22 H 1.0000 0 1.008 5.875325 -3.412403 -2.280232 23 H 1.0000 0 1.008 8.801639 -2.445655 -0.373145 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.517355070052 0.00000000 0.00000000 C 2 1 0 1.479363898485 109.64082894 0.00000000 C 3 2 1 1.536240241656 109.43208372 178.86166174 C 4 3 2 1.459261562252 108.65232088 60.72332616 C 5 4 3 1.315192366172 128.01149506 122.96910371 C 6 5 4 1.452022170491 117.52914469 0.19967927 C 7 6 5 1.299659556683 118.01653134 0.21241536 C 8 7 6 1.462806993538 128.44112087 0.10210758 C 1 2 3 1.326653317350 119.09560873 120.00134702 H 1 2 3 1.080619410850 117.98397581 300.00172239 H 2 1 3 1.107399733109 103.56375187 122.30373602 H 2 1 3 1.101034001926 109.01421783 234.62321196 H 3 2 1 1.123553763943 108.79858216 297.84888596 H 3 2 1 1.091957851161 115.00327009 55.78713667 H 4 3 2 1.128353671206 102.93858816 302.43117840 H 5 4 3 1.107383660815 118.20486971 301.97884757 H 6 5 4 1.086538326608 123.49097202 180.19931015 H 7 6 5 1.082388490211 119.27799095 180.21323496 H 8 7 6 1.108387655376 115.65507890 180.10290136 H 9 8 7 1.141569960408 108.51907089 119.00268769 H 9 8 7 1.129280237928 109.89133477 233.97761435 H 10 1 2 1.083334481221 118.22241795 0.00000000 H 10 1 2 1.084655955360 117.36780448 180.00009092 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.867385530315 0.00000000 0.00000000 C 2 1 0 2.795592620547 109.64082894 0.00000000 C 3 2 1 2.903073332638 109.43208372 178.86166174 C 4 3 2 2.757604710414 108.65232088 60.72332616 C 5 4 3 2.485353385488 128.01149506 122.96910371 C 6 5 4 2.743924242609 117.52914469 0.19967927 C 7 6 5 2.456000629465 118.01653134 0.21241536 C 8 7 6 2.764304604572 128.44112087 0.10210758 C 1 2 3 2.507011444451 119.09560873 120.00134702 H 1 2 3 2.042074741505 117.98397581 300.00172239 H 2 1 3 2.092682216353 103.56375187 122.30373602 H 2 1 3 2.080652727776 109.01421783 234.62321196 H 3 2 1 2.123208910588 108.79858216 297.84888596 H 3 2 1 2.063501288480 115.00327009 55.78713667 H 4 3 2 2.132279420783 102.93858816 302.43117840 H 5 4 3 2.092651844120 118.20486971 301.97884757 H 6 5 4 2.053259871299 123.49097202 180.19931015 H 7 6 5 2.045417817007 119.27799095 180.21323496 H 8 7 6 2.094549118880 115.65507890 180.10290136 H 9 8 7 2.157254587883 108.51907089 119.00268769 H 9 8 7 2.134030378133 109.89133477 233.97761435 H 10 1 2 2.047205480941 118.22241795 0.00000000 H 10 1 2 2.049702705156 117.36780448 180.00009092 --------------------- 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 ... 4708 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11864 la=0 lb=0: 1567 shell pairs la=1 lb=0: 1768 shell pairs la=1 lb=1: 529 shell pairs la=2 lb=0: 507 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 = 9.30 MB left = 4086.70 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= 500.215687673948 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.890e-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 ... 0.002 sec Total time needed ... 0.007 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 104643 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4360 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.3 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 .... 500.2156876739 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 73.998721009 EX = -55.305549387 EC = -2.432694016 EX+EC = -57.738243402 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.7 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 -388.3356546842676948 0.00e+00 9.58e-03 6.46e-02 1.35e-01 0.700 0.2 2 -388.4587574619430939 -1.23e-01 7.11e-03 3.97e-02 6.91e-02 0.700 0.5 ***Turning on AO-DIIS*** 3 -388.5036256691429912 -4.49e-02 2.97e-03 1.65e-02 2.35e-02 0.700 0.2 4 -388.5295960669586179 -2.60e-02 4.91e-03 3.28e-02 8.53e-03 0.000 0.3 5 -388.5875973559755607 -5.80e-02 1.21e-03 9.91e-03 6.09e-03 0.000 0.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -388.5880985081814174 -5.01e-04 4.68e-04 4.30e-03 1.17e-03 0.2 *** Restarting incremental Fock matrix formation *** 7 -388.5881320667174919 -3.36e-05 3.15e-04 2.47e-03 1.77e-04 0.2 8 -388.5881302794919634 1.79e-06 1.07e-04 6.60e-04 4.02e-04 0.2 9 -388.5881353357157764 -5.06e-06 1.35e-04 1.25e-03 1.41e-04 0.2 10 -388.5881352633369374 7.24e-08 4.87e-05 3.45e-04 1.13e-04 0.2 11 -388.5881361477025280 -8.84e-07 2.66e-05 2.89e-04 2.51e-05 0.5 12 -388.5881361218952748 2.58e-08 1.09e-05 7.27e-05 5.72e-05 0.2 13 -388.5881361636704128 -4.18e-08 1.45e-05 1.59e-04 1.90e-05 0.6 14 -388.5881361671658283 -3.50e-09 8.01e-06 8.90e-05 6.77e-06 0.5 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.58813617573441 Eh -10574.02076 eV Components: Nuclear Repulsion : 500.21568767394825 Eh 13611.56086 eV Electronic Energy : -888.80382384968266 Eh -24185.58162 eV One Electron Energy: -1514.43308534545713 Eh -41209.81932 eV Two Electron Energy: 625.62926149577447 Eh 17024.23770 eV Virial components: Potential Energy : -773.37944039094350 Eh -21044.72447 eV Kinetic Energy : 384.79130421520915 Eh 10470.70371 eV Virial Ratio : 2.00986724990646 DFT components: N(Alpha) : 36.999966703188 electrons N(Beta) : 36.999966703188 electrons N(Total) : 73.999933406376 electrons E(X) : -56.514527691623 Eh E(C) : -2.443487015132 Eh E(XC) : -58.958014706755 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.4954e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.8963e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.0098e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1697e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.7701e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1067e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.899343 -269.3748 1 2.0000 -9.898988 -269.3652 2 2.0000 -9.894021 -269.2300 3 2.0000 -9.891539 -269.1625 4 2.0000 -9.891466 -269.1605 5 2.0000 -9.884008 -268.9575 6 2.0000 -9.883894 -268.9544 7 2.0000 -9.883137 -268.9338 8 2.0000 -9.881186 -268.8807 9 2.0000 -9.879383 -268.8317 10 2.0000 -0.777851 -21.1664 11 2.0000 -0.729876 -19.8609 12 2.0000 -0.689151 -18.7528 13 2.0000 -0.669182 -18.2094 14 2.0000 -0.633893 -17.2491 15 2.0000 -0.564645 -15.3648 16 2.0000 -0.541169 -14.7260 17 2.0000 -0.514121 -13.9899 18 2.0000 -0.491520 -13.3750 19 2.0000 -0.459284 -12.4978 20 2.0000 -0.430278 -11.7084 21 2.0000 -0.413507 -11.2521 22 2.0000 -0.403966 -10.9925 23 2.0000 -0.398701 -10.8492 24 2.0000 -0.377112 -10.2617 25 2.0000 -0.363132 -9.8813 26 2.0000 -0.353154 -9.6098 27 2.0000 -0.344806 -9.3827 28 2.0000 -0.329485 -8.9657 29 2.0000 -0.319112 -8.6835 30 2.0000 -0.307437 -8.3658 31 2.0000 -0.284391 -7.7387 32 2.0000 -0.283172 -7.7055 33 2.0000 -0.276270 -7.5177 34 2.0000 -0.259756 -7.0683 35 2.0000 -0.225380 -6.1329 36 2.0000 -0.180976 -4.9246 37 0.0000 -0.053015 -1.4426 38 0.0000 -0.013512 -0.3677 39 0.0000 0.030921 0.8414 40 0.0000 0.044653 1.2151 41 0.0000 0.053666 1.4603 42 0.0000 0.057536 1.5656 43 0.0000 0.069270 1.8849 44 0.0000 0.072879 1.9831 45 0.0000 0.088646 2.4122 46 0.0000 0.097287 2.6473 47 0.0000 0.103124 2.8062 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.091021 1 C : 0.044144 2 C : -0.025688 3 C : -0.043435 4 C : -0.032716 5 C : -0.016293 6 C : 0.006126 7 C : -0.111563 8 C : 0.184482 9 C : -0.018784 10 H : 0.001242 11 H : 0.017346 12 H : 0.014640 13 H : 0.024938 14 H : 0.010308 15 H : 0.013253 16 H : -0.003772 17 H : -0.023960 18 H : -0.026489 19 H : -0.007974 20 H : 0.026383 21 H : 0.019930 22 H : 0.018983 23 H : 0.019922 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.176178 s : 3.176178 pz : 0.949367 p : 2.881110 px : 0.966740 py : 0.965002 dz2 : 0.002789 d : 0.033733 dxz : 0.005819 dyz : 0.006695 dx2y2 : 0.009249 dxy : 0.009182 1 C s : 2.965473 s : 2.965473 pz : 0.997507 p : 2.955482 px : 0.951814 py : 1.006161 dz2 : 0.004578 d : 0.034901 dxz : 0.008107 dyz : 0.009789 dx2y2 : 0.007812 dxy : 0.004615 2 C s : 3.034499 s : 3.034499 pz : 1.006074 p : 2.955783 px : 0.947728 py : 1.001981 dz2 : 0.004714 d : 0.035406 dxz : 0.008352 dyz : 0.009865 dx2y2 : 0.007515 dxy : 0.004960 3 C s : 2.989221 s : 2.989221 pz : 1.013933 p : 3.010345 px : 1.000284 py : 0.996129 dz2 : 0.006978 d : 0.043869 dxz : 0.009692 dyz : 0.010461 dx2y2 : 0.009473 dxy : 0.007264 4 C s : 3.153056 s : 3.153056 pz : 0.893261 p : 2.844533 px : 0.974098 py : 0.977175 dz2 : 0.005190 d : 0.035127 dxz : 0.008369 dyz : 0.005561 dx2y2 : 0.009002 dxy : 0.007004 5 C s : 3.170552 s : 3.170552 pz : 0.923729 p : 2.810777 px : 0.990650 py : 0.896399 dz2 : 0.005927 d : 0.034964 dxz : 0.008247 dyz : 0.006522 dx2y2 : 0.007785 dxy : 0.006484 6 C s : 3.155415 s : 3.155415 pz : 0.991237 p : 2.802931 px : 0.860441 py : 0.951252 dz2 : 0.009037 d : 0.035528 dxz : 0.006797 dyz : 0.006688 dx2y2 : 0.005659 dxy : 0.007348 7 C s : 3.189488 s : 3.189488 pz : 0.940126 p : 2.885723 px : 0.957321 py : 0.988276 dz2 : 0.006528 d : 0.036351 dxz : 0.008393 dyz : 0.005430 dx2y2 : 0.008600 dxy : 0.007400 8 C s : 2.796496 s : 2.796496 pz : 1.003625 p : 2.984357 px : 0.961767 py : 1.018965 dz2 : 0.007898 d : 0.034665 dxz : 0.008831 dyz : 0.003685 dx2y2 : 0.007256 dxy : 0.006996 9 C s : 3.100817 s : 3.100817 pz : 0.982593 p : 2.893575 px : 0.925238 py : 0.985745 dz2 : 0.001997 d : 0.024392 dxz : 0.003255 dyz : 0.005049 dx2y2 : 0.007508 dxy : 0.006582 10 H s : 0.975625 s : 0.975625 pz : 0.008155 p : 0.023133 px : 0.006036 py : 0.008942 11 H s : 0.959565 s : 0.959565 pz : 0.007223 p : 0.023089 px : 0.005221 py : 0.010645 12 H s : 0.961940 s : 0.961940 pz : 0.007905 p : 0.023420 px : 0.005728 py : 0.009786 13 H s : 0.953813 s : 0.953813 pz : 0.006389 p : 0.021249 px : 0.003685 py : 0.011176 14 H s : 0.967084 s : 0.967084 pz : 0.008526 p : 0.022608 px : 0.004685 py : 0.009397 15 H s : 0.965812 s : 0.965812 pz : 0.006488 p : 0.020934 px : 0.004452 py : 0.009994 16 H s : 0.980134 s : 0.980134 pz : 0.010297 p : 0.023638 px : 0.008413 py : 0.004928 17 H s : 1.000971 s : 1.000971 pz : 0.008094 p : 0.022989 px : 0.004692 py : 0.010203 18 H s : 1.003198 s : 1.003198 pz : 0.004459 p : 0.023291 px : 0.011294 py : 0.007538 19 H s : 0.985594 s : 0.985594 pz : 0.009979 p : 0.022381 px : 0.007645 py : 0.004756 20 H s : 0.952147 s : 0.952147 pz : 0.004574 p : 0.021470 px : 0.005198 py : 0.011698 21 H s : 0.958325 s : 0.958325 pz : 0.010580 p : 0.021745 px : 0.006392 py : 0.004772 22 H s : 0.956632 s : 0.956632 pz : 0.008557 p : 0.024385 px : 0.007019 py : 0.008809 23 H s : 0.955884 s : 0.955884 pz : 0.006193 p : 0.024194 px : 0.012876 py : 0.005126 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.022089 1 C : -0.044366 2 C : -0.030085 3 C : -0.049509 4 C : -0.024123 5 C : -0.048380 6 C : -0.057099 7 C : -0.027128 8 C : -0.041337 9 C : -0.072486 10 H : 0.021649 11 H : 0.032915 12 H : 0.028796 13 H : 0.032768 14 H : 0.021978 15 H : 0.038299 16 H : 0.027155 17 H : 0.026437 18 H : 0.025974 19 H : 0.026202 20 H : 0.047480 21 H : 0.040900 22 H : 0.022881 23 H : 0.023166 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.880874 s : 2.880874 pz : 0.976689 p : 3.053804 px : 1.016019 py : 1.061096 dz2 : 0.007133 d : 0.087412 dxz : 0.013460 dyz : 0.016881 dx2y2 : 0.025543 dxy : 0.024394 1 C s : 2.832060 s : 2.832060 pz : 1.039916 p : 3.120796 px : 1.021248 py : 1.059633 dz2 : 0.010747 d : 0.091510 dxz : 0.023365 dyz : 0.025829 dx2y2 : 0.021886 dxy : 0.009684 2 C s : 2.844351 s : 2.844351 pz : 1.034919 p : 3.093742 px : 0.998982 py : 1.059842 dz2 : 0.011538 d : 0.091991 dxz : 0.023102 dyz : 0.025665 dx2y2 : 0.021326 dxy : 0.010360 3 C s : 2.822940 s : 2.822940 pz : 1.048454 p : 3.114470 px : 1.022272 py : 1.043744 dz2 : 0.015053 d : 0.112099 dxz : 0.026169 dyz : 0.029269 dx2y2 : 0.026140 dxy : 0.015468 4 C s : 2.858140 s : 2.858140 pz : 1.002518 p : 3.071235 px : 1.045359 py : 1.023359 dz2 : 0.013923 d : 0.094748 dxz : 0.022822 dyz : 0.015207 dx2y2 : 0.021973 dxy : 0.020823 5 C s : 2.855912 s : 2.855912 pz : 1.015976 p : 3.097202 px : 1.055950 py : 1.025276 dz2 : 0.015396 d : 0.095266 dxz : 0.023876 dyz : 0.016496 dx2y2 : 0.020104 dxy : 0.019395 6 C s : 2.850878 s : 2.850878 pz : 1.043509 p : 3.108951 px : 1.018215 py : 1.047226 dz2 : 0.023614 d : 0.097270 dxz : 0.019069 dyz : 0.019446 dx2y2 : 0.014151 dxy : 0.020990 7 C s : 2.857623 s : 2.857623 pz : 1.028148 p : 3.072811 px : 1.007305 py : 1.037357 dz2 : 0.017301 d : 0.096694 dxz : 0.021666 dyz : 0.015890 dx2y2 : 0.020177 dxy : 0.021659 8 C s : 2.830478 s : 2.830478 pz : 1.036402 p : 3.117520 px : 1.039495 py : 1.041622 dz2 : 0.022170 d : 0.093339 dxz : 0.025810 dyz : 0.007240 dx2y2 : 0.018378 dxy : 0.019742 9 C s : 2.884420 s : 2.884420 pz : 1.016719 p : 3.119330 px : 1.037693 py : 1.064919 dz2 : 0.005644 d : 0.068735 dxz : 0.008677 dyz : 0.013422 dx2y2 : 0.020746 dxy : 0.020246 10 H s : 0.908286 s : 0.908286 pz : 0.024423 p : 0.070065 px : 0.019696 py : 0.025946 11 H s : 0.900374 s : 0.900374 pz : 0.020615 p : 0.066711 px : 0.014945 py : 0.031151 12 H s : 0.903367 s : 0.903367 pz : 0.024031 p : 0.067838 px : 0.016039 py : 0.027768 13 H s : 0.904470 s : 0.904470 pz : 0.018497 p : 0.062762 px : 0.011658 py : 0.032607 14 H s : 0.909889 s : 0.909889 pz : 0.025897 p : 0.068133 px : 0.015430 py : 0.026807 15 H s : 0.898829 s : 0.898829 pz : 0.020111 p : 0.062872 px : 0.013176 py : 0.029585 16 H s : 0.903559 s : 0.903559 pz : 0.031342 p : 0.069286 px : 0.022844 py : 0.015100 17 H s : 0.905006 s : 0.905006 pz : 0.024722 p : 0.068557 px : 0.014160 py : 0.029675 18 H s : 0.904788 s : 0.904788 pz : 0.014257 p : 0.069237 px : 0.033384 py : 0.021596 19 H s : 0.908047 s : 0.908047 pz : 0.028459 p : 0.065751 px : 0.023781 py : 0.013511 20 H s : 0.892475 s : 0.892475 pz : 0.011550 p : 0.060045 px : 0.014447 py : 0.034048 21 H s : 0.896910 s : 0.896910 pz : 0.032026 p : 0.062189 px : 0.017972 py : 0.012191 22 H s : 0.906829 s : 0.906829 pz : 0.025438 p : 0.070290 px : 0.020701 py : 0.024151 23 H s : 0.906539 s : 0.906539 pz : 0.018353 p : 0.070295 px : 0.038348 py : 0.013594 ***************************** * 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 6.0910 6.0000 -0.0910 4.1035 4.1035 -0.0000 1 C 5.9559 6.0000 0.0441 3.9754 3.9754 -0.0000 2 C 6.0257 6.0000 -0.0257 4.0302 4.0302 0.0000 3 C 6.0434 6.0000 -0.0434 4.0571 4.0571 0.0000 4 C 6.0327 6.0000 -0.0327 3.9407 3.9407 0.0000 5 C 6.0163 6.0000 -0.0163 3.9214 3.9214 0.0000 6 C 5.9939 6.0000 0.0061 3.8943 3.8943 -0.0000 7 C 6.1116 6.0000 -0.1116 4.0380 4.0380 0.0000 8 C 5.8155 6.0000 0.1845 3.8928 3.8928 -0.0000 9 C 6.0188 6.0000 -0.0188 3.9321 3.9321 -0.0000 10 H 0.9988 1.0000 0.0012 0.9822 0.9822 0.0000 11 H 0.9827 1.0000 0.0173 0.9817 0.9817 -0.0000 12 H 0.9854 1.0000 0.0146 1.0078 1.0078 -0.0000 13 H 0.9751 1.0000 0.0249 0.9879 0.9879 -0.0000 14 H 0.9897 1.0000 0.0103 0.9831 0.9831 -0.0000 15 H 0.9867 1.0000 0.0133 0.9741 0.9741 0.0000 16 H 1.0038 1.0000 -0.0038 0.9908 0.9908 -0.0000 17 H 1.0240 1.0000 -0.0240 0.9741 0.9741 0.0000 18 H 1.0265 1.0000 -0.0265 0.9747 0.9747 -0.0000 19 H 1.0080 1.0000 -0.0080 0.9795 0.9795 0.0000 20 H 0.9736 1.0000 0.0264 0.9747 0.9747 0.0000 21 H 0.9801 1.0000 0.0199 0.9921 0.9921 0.0000 22 H 0.9810 1.0000 0.0190 0.9868 0.9868 -0.0000 23 H 0.9801 1.0000 0.0199 0.9752 0.9752 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0498 B( 0-C , 9-C ) : 2.0072 B( 0-C , 10-H ) : 0.9603 B( 1-C , 2-C ) : 1.0893 B( 1-C , 11-H ) : 0.9077 B( 1-C , 12-H ) : 0.9170 B( 2-C , 3-C ) : 1.0292 B( 2-C , 13-H ) : 0.9258 B( 2-C , 14-H ) : 0.9263 B( 3-C , 4-C ) : 1.0194 B( 3-C , 8-C ) : 1.0603 B( 3-C , 15-H ) : 0.8690 B( 4-C , 5-C ) : 1.8336 B( 4-C , 16-H ) : 0.9500 B( 5-C , 6-C ) : 1.0321 B( 5-C , 17-H ) : 0.9787 B( 6-C , 7-C ) : 1.8343 B( 6-C , 18-H ) : 0.9801 B( 7-C , 8-C ) : 1.0675 B( 7-C , 19-H ) : 0.9549 B( 8-C , 20-H ) : 0.8807 B( 8-C , 21-H ) : 0.8847 B( 9-C , 22-H ) : 0.9427 B( 9-C , 23-H ) : 0.9433 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 5 sec Total time .... 5.364 sec Sum of individual times .... 4.959 sec ( 92.4%) SCF preparation .... 0.571 sec ( 10.6%) Fock matrix formation .... 3.674 sec ( 68.5%) Startup .... 0.009 sec ( 0.2% of F) Split-RI-J .... 1.171 sec ( 31.9% of F) XC integration .... 2.432 sec ( 66.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.476 sec ( 19.6% of XC) Density eval. .... 0.312 sec ( 12.8% of XC) XC-Functional eval. .... 0.074 sec ( 3.1% of XC) XC-Potential eval. .... 0.397 sec ( 16.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.053 sec ( 1.0%) Total Energy calculation .... 0.039 sec ( 0.7%) Population analysis .... 0.021 sec ( 0.4%) Orbital Transformation .... 0.023 sec ( 0.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.141 sec ( 2.6%) SOSCF solution .... 0.439 sec ( 8.2%) Finished LeanSCF after 5.4 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 -0.023968070 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.612104246008 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 1.4 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000389893 0.000003227 0.000000908 2 C : 0.000284768 0.000084765 -0.000175698 3 C : 0.000235335 0.000158829 0.000178618 4 C : -0.000041912 0.000221358 -0.000024212 5 C : -0.000177545 -0.000137807 -0.000308646 6 C : -0.000336703 -0.000338080 -0.000253319 7 C : -0.000406240 -0.000217611 0.000041533 8 C : -0.000378720 0.000034316 0.000250151 9 C : -0.000147624 0.000301212 0.000277245 10 C : 0.000363925 -0.000219558 -0.000068129 11 H : 0.000093867 0.000005015 0.000008276 12 H : 0.000090849 0.000067026 -0.000051792 13 H : 0.000109853 -0.000005869 -0.000043934 14 H : 0.000078442 -0.000015925 0.000074869 15 H : 0.000067988 0.000065959 0.000072275 16 H : -0.000001994 0.000105747 -0.000038226 17 H : -0.000051810 -0.000058712 -0.000140571 18 H : -0.000054252 -0.000097519 -0.000074288 19 H : -0.000095055 -0.000061348 0.000018607 20 H : -0.000091809 0.000011623 0.000089154 21 H : -0.000059025 0.000125250 0.000062716 22 H : -0.000028892 0.000070855 0.000119906 23 H : 0.000097623 -0.000065494 -0.000017831 24 H : 0.000059039 -0.000037259 0.000002387 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 ... 0.0013717540 RMS gradient ... 0.0001616628 MAX gradient ... 0.0004062397 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.026703873 0.005530597 0.019305012 2 C : -0.049727216 -0.008191455 0.000397816 3 C : 0.022723777 0.017407617 -0.001418937 4 C : -0.030785154 -0.018729712 0.003266591 5 C : -0.027769154 0.006125839 0.052156305 6 C : 0.029942507 0.013494695 -0.013226440 7 C : 0.005854313 0.037985811 0.036445628 8 C : 0.025917504 -0.034897572 -0.064572446 9 C : 0.011650681 -0.033419823 -0.018737203 10 C : -0.013071359 -0.004269687 -0.009097272 11 H : -0.007309081 -0.010357016 -0.009750262 12 H : 0.010089047 -0.007694579 0.001182227 13 H : 0.001039942 0.003176731 -0.001288597 14 H : 0.000773338 -0.005128636 0.002232328 15 H : -0.007288225 -0.010884522 -0.004216131 16 H : 0.003820002 0.009718006 0.002399832 17 H : -0.001909596 -0.005520118 -0.002979377 18 H : -0.001162273 0.006521388 0.007425892 19 H : 0.010762901 0.005248573 -0.003762713 20 H : -0.002515739 -0.002878669 -0.000829694 21 H : -0.002091903 0.013764230 -0.009124198 22 H : 0.006444852 -0.001632218 0.006207640 23 H : -0.000957036 0.012869431 0.006711224 24 H : -0.011136001 0.011761088 0.001272776 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0007874448 -0.0004206077 0.0003106094 Norm of the Cartesian gradient ... 0.1524040594 RMS gradient ... 0.0179609906 MAX gradient ... 0.0645724463 ------- TIMINGS ------- Total SCF gradient time .... 1.996 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.115 sec ( 5.8%) RI-J Coulomb gradient .... 0.438 sec ( 21.9%) XC gradient .... 1.394 sec ( 69.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.612104246 Eh Current gradient norm .... 0.152404059 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 .... 0.952759456 Lowest eigenvalues of augmented Hessian: -0.041978357 0.010799013 0.011390887 0.016032312 0.016400124 Length of the computed step .... 0.318785493 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009674 iter: 5 x= 0.001701 g= 96.721801 f(x)= 0.332668 iter: 10 x= -0.060302 g= 0.572704 f(x)= 0.002162 The output lambda is .... -0.060414 (14 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)= 0.1490296453 RMS(Int)= 0.5862776369 Iter 5: RMS(Cart)= 0.0000000989 RMS(Int)= 0.0000000653 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0136584530 0.0001000000 NO MAX gradient 0.0638478585 0.0003000000 NO RMS step 0.0279751442 0.0020000000 NO MAX step 0.1106445546 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0586 Max(Angles) 5.39 Max(Dihed) 2.86 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) 1.5174 -0.005483 0.0064 1.5238 2. B(C 2,C 1) 1.4794 -0.034490 0.0358 1.5151 3. B(C 3,C 2) 1.5362 -0.025055 0.0312 1.5674 4. B(C 4,C 3) 1.4593 -0.034177 0.0323 1.4916 5. B(C 5,C 4) 1.3152 -0.048163 0.0292 1.3444 6. B(C 6,C 5) 1.4520 -0.021320 0.0218 1.4738 7. B(C 7,C 6) 1.2997 -0.063848 0.0368 1.3365 8. B(C 8,C 7) 1.4628 -0.025829 0.0249 1.4877 9. B(C 8,C 3) 1.4820 -0.057666 0.0586 1.5405 10. B(C 9,C 0) 1.3267 -0.028329 0.0177 1.3443 11. B(H 10,C 0) 1.0806 -0.015979 0.0195 1.1001 12. B(H 11,C 1) 1.1074 -0.005924 0.0079 1.1153 13. B(H 12,C 1) 1.1010 -0.001737 0.0023 1.1033 14. B(H 13,C 2) 1.1236 0.005526 -0.0077 1.1158 15. B(H 14,C 2) 1.0920 -0.012363 0.0157 1.1076 16. B(H 15,C 3) 1.1284 0.007294 -0.0103 1.1180 17. B(H 16,C 4) 1.1074 0.002700 -0.0036 1.1038 18. B(H 17,C 5) 1.0865 -0.009162 0.0114 1.0979 19. B(H 18,C 6) 1.0824 -0.012289 0.0151 1.0975 20. B(H 19,C 7) 1.1084 0.000419 -0.0006 1.1078 21. B(H 20,C 8) 1.1416 0.014712 -0.0217 1.1198 22. B(H 21,C 8) 1.1293 0.008602 -0.0122 1.1170 23. B(H 22,C 9) 1.0833 -0.011616 0.0143 1.0976 24. B(H 23,C 9) 1.0847 -0.011762 0.0146 1.0992 25. A(C 9,C 0,H 10) 122.92 0.011823 -1.43 121.49 26. A(C 1,C 0,C 9) 119.10 -0.022412 2.82 121.92 27. A(C 1,C 0,H 10) 117.98 0.010590 -1.40 116.59 28. A(C 2,C 1,H 12) 113.95 0.004479 -0.93 113.03 29. A(C 2,C 1,H 11) 114.23 0.011159 -1.93 112.30 30. A(C 0,C 1,H 11) 103.56 -0.005198 1.53 105.10 31. A(H 11,C 1,H 12) 105.82 -0.003415 0.19 106.01 32. A(C 0,C 1,H 12) 109.01 0.005772 -0.71 108.30 33. A(C 0,C 1,C 2) 109.64 -0.013262 2.02 111.66 34. A(H 13,C 2,H 14) 105.41 -0.001977 -0.36 105.06 35. A(C 3,C 2,H 14) 109.01 0.005327 -1.18 107.83 36. A(C 1,C 2,C 3) 109.43 -0.037747 5.39 114.82 37. A(C 1,C 2,H 14) 115.00 0.018692 -2.90 112.10 38. A(C 3,C 2,H 13) 108.99 0.010051 -0.82 108.17 39. A(C 1,C 2,H 13) 108.80 0.007450 -0.34 108.46 40. A(C 2,C 3,C 4) 108.65 -0.007478 1.80 110.45 41. A(C 2,C 3,H 15) 102.94 -0.000354 0.22 103.16 42. A(C 8,C 3,H 15) 108.51 -0.003618 0.29 108.81 43. A(C 4,C 3,C 8) 114.22 0.001542 -0.58 113.64 44. A(C 2,C 3,C 8) 110.47 0.002289 0.14 110.61 45. A(C 4,C 3,H 15) 111.47 0.007515 -1.80 109.68 46. A(C 5,C 4,H 16) 113.78 -0.012006 1.58 115.36 47. A(C 3,C 4,H 16) 118.20 0.000407 -0.09 118.11 48. A(C 3,C 4,C 5) 128.01 0.011583 -1.48 126.53 49. A(C 6,C 5,H 17) 118.98 0.002281 -0.35 118.63 50. A(C 4,C 5,H 17) 123.49 0.010229 -1.38 122.11 51. A(C 4,C 5,C 6) 117.53 -0.012510 1.74 119.27 52. A(C 5,C 6,H 18) 119.28 0.000274 -0.14 119.13 53. A(C 5,C 6,C 7) 118.02 -0.005747 0.96 118.98 54. A(C 7,C 6,H 18) 122.71 0.005473 -0.82 121.89 55. A(C 6,C 7,C 8) 128.44 0.019121 -2.31 126.13 56. A(C 8,C 7,H 19) 115.90 -0.005501 0.64 116.54 57. A(C 6,C 7,H 19) 115.66 -0.013620 1.67 117.32 58. A(C 3,C 8,C 7) 113.78 -0.013919 1.65 115.42 59. A(H 20,C 8,H 21) 105.57 0.002448 -1.05 104.52 60. A(C 7,C 8,H 21) 109.89 0.004842 -0.85 109.04 61. A(C 3,C 8,H 21) 111.09 0.002917 -0.26 110.83 62. A(C 7,C 8,H 20) 108.52 0.008185 -0.86 107.66 63. A(C 3,C 8,H 20) 107.61 -0.003265 1.20 108.81 64. A(H 22,C 9,H 23) 124.41 0.013627 -2.06 122.35 65. A(C 0,C 9,H 23) 117.37 -0.009344 1.37 118.74 66. A(C 0,C 9,H 22) 118.22 -0.004283 0.69 118.92 67. D(C 2,C 1,C 0,C 9) 120.00 -0.000767 -0.15 119.85 68. D(H 11,C 1,C 0,H 10) 62.31 0.001743 -0.14 62.16 69. D(C 2,C 1,C 0,H 10) -60.00 -0.001640 0.22 -59.78 70. D(H 11,C 1,C 0,C 9) -117.69 0.002616 -0.52 -118.21 71. D(H 12,C 1,C 0,C 9) -5.38 -0.001377 0.13 -5.24 72. D(C 3,C 2,C 1,H 11) 63.16 0.008921 -2.86 60.30 73. D(H 13,C 2,C 1,H 12) 60.33 -0.004482 1.13 61.47 74. D(C 3,C 2,C 1,C 0) 178.86 0.000325 -0.76 178.10 75. D(H 13,C 2,C 1,C 0) -62.15 -0.005161 1.19 -60.96 76. D(H 13,C 2,C 1,H 11) -177.85 0.003434 -0.91 -178.76 77. D(C 3,C 2,C 1,H 12) -58.65 0.001005 -0.82 -59.47 78. D(C 4,C 3,C 2,H 14) -172.72 -0.001778 0.82 -171.89 79. D(C 8,C 3,C 2,C 1) -173.26 -0.004815 2.23 -171.03 80. D(C 4,C 3,C 2,C 1) 60.72 -0.003064 1.59 62.32 81. D(C 4,C 3,C 2,H 13) -58.14 0.004124 -0.67 -58.82 82. D(C 8,C 3,C 2,H 14) -46.70 -0.003528 1.46 -45.24 83. D(C 8,C 3,C 2,H 13) 67.87 0.002373 -0.04 67.84 84. D(C 5,C 4,C 3,H 15) -124.28 0.001002 -0.14 -124.42 85. D(C 5,C 4,C 3,C 8) -0.84 0.003345 -1.63 -2.47 86. D(C 5,C 4,C 3,C 2) 122.97 0.001684 -0.47 122.50 87. D(H 16,C 4,C 3,C 8) 178.17 0.002029 -1.14 177.02 88. D(H 16,C 4,C 3,C 2) -58.02 0.000368 0.01 -58.01 89. D(H 17,C 5,C 4,H 16) 1.15 -0.000161 0.14 1.30 90. D(H 17,C 5,C 4,C 3) -179.80 -0.001337 0.60 -179.21 91. D(C 6,C 5,C 4,H 16) -178.85 0.000867 -0.04 -178.89 92. D(C 6,C 5,C 4,C 3) 0.20 -0.000308 0.41 0.61 93. D(H 18,C 6,C 5,H 17) 0.21 -0.000037 0.07 0.28 94. D(H 18,C 6,C 5,C 4) -179.79 -0.001018 0.25 -179.54 95. D(C 7,C 6,C 5,H 17) -179.79 -0.000669 0.39 -179.40 96. D(C 7,C 6,C 5,C 4) 0.21 -0.001650 0.57 0.78 97. D(C 8,C 7,C 6,C 5) 0.10 0.000205 -0.17 -0.07 98. D(H 19,C 7,C 6,H 18) 0.10 -0.000715 0.11 0.22 99. D(H 19,C 7,C 6,C 5) -179.90 -0.000060 -0.22 -180.11 100. D(C 8,C 7,C 6,H 18) -179.90 -0.000450 0.16 -179.74 101. D(H 21,C 8,C 7,C 6) -126.02 0.005737 -1.30 -127.32 102. D(H 20,C 8,C 7,H 19) -61.00 -0.004065 0.93 -60.07 103. D(C 3,C 8,C 7,H 19) 179.25 0.003221 -1.03 178.22 104. D(C 3,C 8,C 7,C 6) -0.74 0.002956 -1.08 -1.83 105. D(H 20,C 8,C 3,H 15) 5.76 0.004360 -1.53 4.23 106. D(H 20,C 8,C 3,C 4) -119.26 -0.003795 1.02 -118.24 107. D(H 20,C 8,C 3,C 2) 117.91 0.003165 -1.04 116.86 108. D(H 20,C 8,C 7,C 6) 119.00 -0.004330 0.88 119.88 109. D(C 7,C 8,C 3,H 15) 126.02 0.003699 -0.75 125.27 110. D(C 7,C 8,C 3,C 4) 1.00 -0.004456 1.80 2.80 111. D(C 7,C 8,C 3,C 2) -121.83 0.002504 -0.26 -122.09 112. D(H 23,C 9,C 0,H 10) -0.00 0.000375 -0.15 -0.15 113. D(H 23,C 9,C 0,C 1) -180.00 -0.000544 0.24 -179.76 114. D(H 22,C 9,C 0,H 10) 180.00 0.000486 -0.21 179.79 115. D(H 22,C 9,C 0,C 1) -0.00 -0.000433 0.18 0.18 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.621 %) Internal coordinates : 0.000 s ( 0.716 %) B/P matrices and projection : 0.001 s (29.506 %) Hessian update/contruction : 0.000 s (10.742 %) Making the step : 0.002 s (43.972 %) Converting the step to Cartesian: 0.000 s ( 2.889 %) Storing new data : 0.000 s ( 0.979 %) Checking convergence : 0.000 s ( 0.668 %) Final printing : 0.000 s ( 9.907 %) Total time : 0.004 s Time for energy+gradient : 10.504 s Time for complete geometry iter : 11.151 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.159132 0.009388 -0.201929 C 1.762802 0.285638 -0.745848 C 0.744323 0.417328 0.368137 C -0.711512 0.749812 -0.108032 C -1.242355 -0.347543 -0.967691 C -2.361880 -1.060744 -0.754558 C -3.192710 -0.761801 0.425420 C -2.819144 0.223837 1.247048 C -1.613041 1.081709 1.096364 C 3.839253 -1.104910 -0.522786 H 3.582895 0.766689 0.474260 H 1.862587 1.224067 -1.340176 H 1.509740 -0.507230 -1.470131 H 0.713185 -0.544519 0.932907 H 1.039501 1.179984 1.115151 H -0.574091 1.674791 -0.720793 H -0.679823 -0.612118 -1.879789 H -2.679283 -1.864896 -1.431370 H -4.102185 -1.350261 0.601615 H -3.464496 0.426650 2.124358 H -1.960477 2.142417 1.005583 H -1.028699 1.059090 2.048113 H 3.374489 -1.834229 -1.198746 H 4.841792 -1.253149 -0.097106 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.969893 0.017741 -0.381590 1 C 6.0000 0 12.011 3.331214 0.539779 -1.409449 2 C 6.0000 0 12.011 1.406567 0.788636 0.695679 3 C 6.0000 0 12.011 -1.344563 1.416940 -0.204151 4 C 6.0000 0 12.011 -2.347711 -0.656761 -1.828672 5 C 6.0000 0 12.011 -4.463306 -2.004516 -1.425908 6 C 6.0000 0 12.011 -6.033348 -1.439594 0.803927 7 C 6.0000 0 12.011 -5.327410 0.422991 2.356580 8 C 6.0000 0 12.011 -3.048206 2.044134 2.071827 9 C 6.0000 0 12.011 7.255136 -2.087978 -0.987923 10 H 1.0000 0 1.008 6.770690 1.448832 0.896221 11 H 1.0000 0 1.008 3.519778 2.313152 -2.532566 12 H 1.0000 0 1.008 2.852995 -0.958525 -2.778144 13 H 1.0000 0 1.008 1.347724 -1.028992 1.762938 14 H 1.0000 0 1.008 1.964373 2.229847 2.107330 15 H 1.0000 0 1.008 -1.084874 3.164897 -1.362102 16 H 1.0000 0 1.008 -1.284679 -1.156735 -3.552287 17 H 1.0000 0 1.008 -5.063111 -3.524142 -2.704896 18 H 1.0000 0 1.008 -7.752007 -2.551624 1.136887 19 H 1.0000 0 1.008 -6.546948 0.806251 4.014455 20 H 1.0000 0 1.008 -3.704765 4.048581 1.900277 21 H 1.0000 0 1.008 -1.943960 2.001390 3.870373 22 H 1.0000 0 1.008 6.376860 -3.466191 -2.265301 23 H 1.0000 0 1.008 9.149660 -2.368108 -0.183504 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.523777486046 0.00000000 0.00000000 C 2 1 0 1.515125616304 111.67204628 0.00000000 C 3 2 1 1.567398841699 114.79891158 178.07301686 C 4 3 2 1.491642422120 110.46144898 62.32111080 C 5 4 3 1.344402019742 126.53082304 122.51597585 C 6 5 4 1.473768947095 119.25984136 0.61818475 C 7 6 5 1.336453111356 118.96312441 0.77935851 C 8 7 6 1.487727918751 126.12914296 359.93068227 C 1 2 3 1.344312246731 121.91673028 119.82979385 H 1 2 3 1.100141475298 116.58816618 300.20561200 H 2 1 3 1.115271735985 105.11634087 121.97761590 H 2 1 3 1.103297292755 108.31440717 234.92426921 H 3 2 1 1.115833269641 108.41959612 299.04467795 H 3 2 1 1.107611736177 112.12192998 54.56032616 H 4 3 2 1.118010656978 103.16983275 305.17919402 H 5 4 3 1.103795918187 118.11196361 301.99795905 H 6 5 4 1.097942829394 122.11038224 180.79653410 H 7 6 5 1.097486106668 119.14014167 180.45668602 H 8 7 6 1.107828815738 117.32533671 179.88185242 H 9 8 7 1.119845126127 107.62997303 119.87505724 H 9 8 7 1.117047395614 109.03311305 232.68832369 H 10 1 2 1.097648737968 118.91537206 0.18214088 H 10 1 2 1.099209840295 118.73668749 180.24314620 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.879522137662 0.00000000 0.00000000 C 2 1 0 2.863172473302 111.67204628 0.00000000 C 3 2 1 2.961954553437 114.79891158 178.07301686 C 4 3 2 2.818795667546 110.46144898 62.32111080 C 5 4 3 2.540551631203 126.53082304 122.51597585 C 6 5 4 2.785019694686 119.25984136 0.61818475 C 7 6 5 2.525530371291 118.96312441 0.77935851 C 8 7 6 2.811398328228 126.12914296 359.93068227 C 1 2 3 2.540381984798 121.91673028 119.82979385 H 1 2 3 2.078966096881 116.58816618 300.20561200 H 2 1 3 2.107558145915 105.11634087 121.97761590 H 2 1 3 2.084929727604 108.31440717 234.92426921 H 3 2 1 2.108619290740 108.41959612 299.04467795 H 3 2 1 2.093082844092 112.12192998 54.56032616 H 4 3 2 2.112733956494 103.16983275 305.17919402 H 5 4 3 2.085871993114 118.11196361 301.99795905 H 6 5 4 2.074811258257 122.11038224 180.79653410 H 7 6 5 2.073948177385 119.14014167 180.45668602 H 8 7 6 2.093493065010 117.32533671 179.88185242 H 9 8 7 2.116200600787 107.62997303 119.87505724 H 9 8 7 2.110913656321 109.03311305 232.68832369 H 10 1 2 2.074255506004 118.91537206 0.18214088 H 10 1 2 2.077205561868 118.73668749 180.24314620 ************************************************************ * 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 ... 4655 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11642 la=0 lb=0: 1547 shell pairs la=1 lb=0: 1755 shell pairs la=1 lb=1: 522 shell pairs la=2 lb=0: 500 shell pairs la=2 lb=1: 288 shell pairs la=2 lb=2: 43 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.57 MB left = 4086.43 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= 487.831759771594 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.705e-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 ... 0.008 sec Total time needed ... 0.032 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 ... 104801 Total number of batches ... 1651 Average number of points per batch ... 63 Average number of grid points per atom ... 4367 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 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 -388.6030942494495548 0.00e+00 2.20e-03 1.84e-02 2.18e-02 0.700 0.6 2 -388.6061251567559793 -3.03e-03 1.97e-03 1.68e-02 1.66e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -388.6083759558700876 -2.25e-03 1.50e-03 1.33e-02 1.20e-02 0.700 0.1 4 -388.6099507223987075 -1.57e-03 3.60e-03 3.18e-02 8.48e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6136441720112771 -3.69e-03 1.43e-04 8.43e-04 6.79e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -388.6136485835027088 -4.41e-06 1.22e-04 8.98e-04 1.80e-04 0.1 7 -388.6136470417625333 1.54e-06 7.27e-05 5.11e-04 2.63e-04 0.1 8 -388.6136500843883823 -3.04e-06 3.03e-05 2.70e-04 7.99e-05 0.1 9 -388.6136497483710173 3.36e-07 2.20e-05 1.94e-04 1.82e-04 0.1 10 -388.6136501524811138 -4.04e-07 4.32e-06 3.68e-05 5.15e-06 0.1 11 -388.6136501500468512 2.43e-09 2.58e-06 2.44e-05 1.06e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61365015246338 Eh -10574.71503 eV Components: Nuclear Repulsion : 487.83175977159431 Eh 13274.57705 eV Electronic Energy : -876.44540992405769 Eh -23849.29208 eV One Electron Energy: -1489.84620194077388 Eh -40540.77621 eV Two Electron Energy: 613.40079201671620 Eh 16691.48413 eV Virial components: Potential Energy : -772.67333386317341 Eh -21025.51033 eV Kinetic Energy : 384.05968371071003 Eh 10450.79530 eV Virial Ratio : 2.01185744464963 DFT components: N(Alpha) : 37.000032309778 electrons N(Beta) : 37.000032309778 electrons N(Total) : 74.000064619555 electrons E(X) : -56.353647306623 Eh E(C) : -2.428853539949 Eh E(XC) : -58.782500846572 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.4343e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4385e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5812e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.7905e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0619e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.9465e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 3.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023154239 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.636804391335 ------------------------- -------------------- ************************************************************ * 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 : 0.000348355 0.000005471 0.000002432 2 C : 0.000277960 0.000082139 -0.000161817 3 C : 0.000229589 0.000142164 0.000155972 4 C : -0.000027442 0.000212281 -0.000032157 5 C : -0.000176804 -0.000142255 -0.000333198 6 C : -0.000315823 -0.000321032 -0.000253808 7 C : -0.000394540 -0.000210173 0.000052250 8 C : -0.000360145 0.000040574 0.000271889 9 C : -0.000125649 0.000294366 0.000276077 10 C : 0.000342174 -0.000204073 -0.000052277 11 H : 0.000089685 0.000006871 0.000010597 12 H : 0.000084828 0.000062790 -0.000050896 13 H : 0.000101909 -0.000008679 -0.000044505 14 H : 0.000074884 -0.000022989 0.000066451 15 H : 0.000063677 0.000057588 0.000063260 16 H : -0.000002122 0.000102538 -0.000043134 17 H : -0.000046895 -0.000058864 -0.000141581 18 H : -0.000050741 -0.000090180 -0.000072263 19 H : -0.000092945 -0.000058943 0.000021029 20 H : -0.000083538 0.000012383 0.000090576 21 H : -0.000053900 0.000124725 0.000064339 22 H : -0.000023659 0.000067974 0.000120128 23 H : 0.000084443 -0.000059879 -0.000014267 24 H : 0.000056700 -0.000034799 0.000004905 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 ... 0.0013225611 RMS gradient ... 0.0001558653 MAX gradient ... 0.0003945399 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.014072051 0.007175045 0.010531540 2 C : -0.025201576 -0.007859743 -0.002889286 3 C : 0.016079646 0.008349821 -0.001073340 4 C : -0.018231950 -0.004338383 -0.004952333 5 C : -0.005519358 0.006881258 0.023124052 6 C : 0.011252634 -0.001427764 -0.014746552 7 C : -0.004720249 0.010896859 0.017900609 8 C : 0.014370417 -0.005966783 -0.024548328 9 C : 0.001955307 -0.010394938 0.000644558 10 C : -0.001838360 -0.011177403 -0.008174144 11 H : -0.002041207 -0.001500683 -0.002290836 12 H : 0.006964160 -0.002108983 -0.000730565 13 H : 0.003263909 0.003065254 0.000308044 14 H : 0.000349699 -0.001346159 0.000457203 15 H : -0.003031903 -0.003847096 0.001005114 16 H : 0.003860452 0.003185526 0.002232688 17 H : -0.003676848 -0.003421271 -0.001079545 18 H : -0.001566430 0.000673910 0.002504553 19 H : 0.001830132 0.000139254 -0.001595675 20 H : -0.002550568 -0.001597147 0.000611268 21 H : -0.000911586 0.003064545 -0.003088546 22 H : 0.000907870 -0.000001488 0.001588108 23 H : -0.003857971 0.005187861 0.001025625 24 H : -0.001758271 0.006368509 0.003235787 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0010170215 -0.0005135814 0.0006755006 Norm of the Cartesian gradient ... 0.0682390754 RMS gradient ... 0.0080420522 MAX gradient ... 0.0252015756 ------- TIMINGS ------- Total SCF gradient time .... 0.795 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.045 sec ( 5.6%) RI-J Coulomb gradient .... 0.177 sec ( 22.3%) XC gradient .... 0.538 sec ( 67.7%) 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 .... -388.636804391 Eh Current gradient norm .... 0.068239075 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 .... 0.982835232 Lowest eigenvalues of augmented Hessian: -0.006890004 0.010816896 0.011389994 0.016014345 0.016396085 Length of the computed step .... 0.187707475 The final length of the internal step .... 0.187707475 Converting the step to Cartesian space: Initial RMS(Int)= 0.0175038123 Transforming coordinates: Iter 0: RMS(Cart)= 0.0394657944 RMS(Int)= 0.5857387203 done Storing new coordinates .... done The predicted energy change is .... -0.003566384 Previously predicted energy change .... -0.022827487 Actually observed energy change .... -0.024700145 Ratio of predicted to observed change .... 1.082035255 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0247001453 0.0000050000 NO RMS gradient 0.0041033004 0.0001000000 NO MAX gradient 0.0166177497 0.0003000000 NO RMS step 0.0175038123 0.0020000000 NO MAX step 0.0448167757 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0228 Max(Angles) 2.21 Max(Dihed) 2.57 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) 1.5238 0.004641 -0.0081 1.5157 2. B(C 2,C 1) 1.5151 -0.007650 0.0131 1.5283 3. B(C 3,C 2) 1.5674 0.002719 -0.0044 1.5630 4. B(C 4,C 3) 1.4916 -0.008617 0.0132 1.5049 5. B(C 5,C 4) 1.3444 -0.010469 0.0107 1.3551 6. B(C 6,C 5) 1.4738 -0.000121 0.0017 1.4755 7. B(C 7,C 6) 1.3365 -0.016618 0.0158 1.3523 8. B(C 8,C 7) 1.4877 -0.009138 0.0142 1.5020 9. B(C 8,C 3) 1.5406 -0.013695 0.0228 1.5634 10. B(C 9,C 0) 1.3443 -0.003138 0.0038 1.3481 11. B(H 10,C 0) 1.1001 -0.003234 0.0065 1.1067 12. B(H 11,C 1) 1.1153 -0.000766 0.0017 1.1170 13. B(H 12,C 1) 1.1033 -0.003144 0.0064 1.1097 14. B(H 13,C 2) 1.1158 0.001377 -0.0031 1.1127 15. B(H 14,C 2) 1.1076 -0.002780 0.0058 1.1134 16. B(H 15,C 3) 1.1180 0.001889 -0.0044 1.1137 17. B(H 16,C 4) 1.1038 -0.000165 0.0003 1.1041 18. B(H 17,C 5) 1.0979 -0.001589 0.0033 1.1013 19. B(H 18,C 6) 1.0975 -0.001849 0.0039 1.1013 20. B(H 19,C 7) 1.1078 0.001681 -0.0035 1.1043 21. B(H 20,C 8) 1.1198 0.003446 -0.0083 1.1116 22. B(H 21,C 8) 1.1170 0.001823 -0.0042 1.1128 23. B(H 22,C 9) 1.0976 -0.002441 0.0050 1.1026 24. B(H 23,C 9) 1.0992 -0.001209 0.0026 1.1019 25. A(C 9,C 0,H 10) 121.49 0.006550 -1.26 120.23 26. A(C 1,C 0,C 9) 121.92 -0.010827 2.15 124.06 27. A(C 1,C 0,H 10) 116.59 0.004281 -0.88 115.70 28. A(C 2,C 1,H 12) 113.01 0.003648 -1.29 111.72 29. A(C 2,C 1,H 11) 112.26 0.006224 -1.83 110.43 30. A(C 0,C 1,H 11) 105.12 -0.005008 2.00 107.12 31. A(H 11,C 1,H 12) 105.98 -0.001885 0.28 106.26 32. A(C 0,C 1,H 12) 108.31 0.000174 0.13 108.45 33. A(C 0,C 1,C 2) 111.67 -0.003767 1.02 112.69 34. A(H 13,C 2,H 14) 105.05 -0.001558 0.62 105.66 35. A(C 3,C 2,H 14) 107.84 0.000267 -0.33 107.51 36. A(C 1,C 2,C 3) 114.80 -0.003982 0.84 115.64 37. A(C 1,C 2,H 14) 112.12 0.004599 -1.68 110.44 38. A(C 3,C 2,H 13) 108.10 0.001094 0.18 108.28 39. A(C 1,C 2,H 13) 108.42 -0.000326 0.39 108.81 40. A(C 2,C 3,C 4) 110.46 0.000360 0.16 110.62 41. A(C 2,C 3,H 15) 103.17 -0.002898 1.17 104.34 42. A(C 8,C 3,H 15) 108.79 -0.000477 -0.01 108.78 43. A(C 4,C 3,C 8) 113.63 -0.002283 0.28 113.91 44. A(C 2,C 3,C 8) 110.59 0.001096 0.03 110.62 45. A(C 4,C 3,H 15) 109.67 0.004222 -1.55 108.11 46. A(C 5,C 4,H 16) 115.36 -0.009345 1.93 117.29 47. A(C 3,C 4,H 16) 118.11 0.001389 -0.35 117.76 48. A(C 3,C 4,C 5) 126.53 0.007951 -1.57 124.96 49. A(C 6,C 5,H 17) 118.63 0.000742 -0.13 118.50 50. A(C 4,C 5,H 17) 122.11 0.006134 -1.24 120.87 51. A(C 4,C 5,C 6) 119.26 -0.006875 1.37 120.63 52. A(C 5,C 6,H 18) 119.14 0.000586 -0.14 119.00 53. A(C 5,C 6,C 7) 118.96 -0.004412 0.94 119.90 54. A(C 7,C 6,H 18) 121.90 0.003827 -0.80 121.10 55. A(C 6,C 7,C 8) 126.13 0.010093 -1.91 124.22 56. A(C 8,C 7,H 19) 116.55 -0.002374 0.41 116.96 57. A(C 6,C 7,H 19) 117.33 -0.007719 1.50 118.82 58. A(C 3,C 8,C 7) 115.43 -0.004399 0.86 116.29 59. A(H 20,C 8,H 21) 104.51 0.000548 -0.51 104.00 60. A(C 7,C 8,H 21) 109.03 0.001449 -0.60 108.43 61. A(C 3,C 8,H 21) 110.83 0.001992 -0.67 110.16 62. A(C 7,C 8,H 20) 107.63 0.002004 -0.02 107.61 63. A(C 3,C 8,H 20) 108.80 -0.001138 0.87 109.67 64. A(H 22,C 9,H 23) 122.35 0.009214 -2.21 120.14 65. A(C 0,C 9,H 23) 118.74 -0.005846 1.37 120.11 66. A(C 0,C 9,H 22) 118.92 -0.003368 0.84 119.76 67. D(C 2,C 1,C 0,C 9) 119.83 -0.000151 -0.10 119.73 68. D(H 11,C 1,C 0,H 10) 62.18 0.001408 -0.38 61.81 69. D(C 2,C 1,C 0,H 10) -59.79 -0.000837 0.08 -59.72 70. D(H 11,C 1,C 0,C 9) -118.19 0.002094 -0.55 -118.74 71. D(H 12,C 1,C 0,C 9) -5.25 -0.002351 0.76 -4.49 72. D(C 3,C 2,C 1,H 11) 60.31 0.004147 -2.36 57.95 73. D(H 13,C 2,C 1,H 12) 61.47 -0.001999 0.73 62.20 74. D(C 3,C 2,C 1,C 0) 178.07 -0.000600 -0.30 177.78 75. D(H 13,C 2,C 1,C 0) -60.96 -0.002083 0.71 -60.25 76. D(H 13,C 2,C 1,H 11) -178.72 0.002664 -1.35 -180.07 77. D(C 3,C 2,C 1,H 12) -59.50 -0.000517 -0.28 -59.78 78. D(C 4,C 3,C 2,H 14) -171.91 0.002562 -2.57 -174.48 79. D(C 8,C 3,C 2,C 1) -171.01 -0.002710 -0.27 -171.29 80. D(C 4,C 3,C 2,C 1) 62.32 -0.000823 -0.77 61.55 81. D(C 4,C 3,C 2,H 13) -58.83 0.001421 -1.90 -60.72 82. D(C 8,C 3,C 2,H 14) -45.25 0.000675 -2.07 -47.31 83. D(C 8,C 3,C 2,H 13) 67.84 -0.000466 -1.40 66.45 84. D(C 5,C 4,C 3,H 15) -124.43 0.000188 -0.45 -124.88 85. D(C 5,C 4,C 3,C 8) -2.44 0.001105 -1.46 -3.90 86. D(C 5,C 4,C 3,C 2) 122.52 0.001113 -1.10 121.42 87. D(H 16,C 4,C 3,C 8) 177.04 0.000311 -0.40 176.64 88. D(H 16,C 4,C 3,C 2) -58.00 0.000318 -0.03 -58.04 89. D(H 17,C 5,C 4,H 16) 1.30 0.000357 -0.56 0.74 90. D(H 17,C 5,C 4,C 3) -179.20 -0.000372 0.45 -178.75 91. D(C 6,C 5,C 4,H 16) -178.88 0.000651 -0.55 -179.43 92. D(C 6,C 5,C 4,C 3) 0.62 -0.000079 0.46 1.08 93. D(H 18,C 6,C 5,H 17) 0.28 -0.000094 0.21 0.49 94. D(H 18,C 6,C 5,C 4) -179.54 -0.000388 0.21 -179.34 95. D(C 7,C 6,C 5,H 17) -179.39 -0.000110 0.31 -179.09 96. D(C 7,C 6,C 5,C 4) 0.78 -0.000404 0.30 1.08 97. D(C 8,C 7,C 6,C 5) -0.07 -0.000306 0.11 0.04 98. D(H 19,C 7,C 6,H 18) 0.21 -0.000178 -0.00 0.21 99. D(H 19,C 7,C 6,C 5) 179.88 -0.000174 -0.10 179.78 100. D(C 8,C 7,C 6,H 18) -179.74 -0.000310 0.21 -179.53 101. D(H 21,C 8,C 7,C 6) -127.31 0.000864 -0.41 -127.72 102. D(H 20,C 8,C 7,H 19) -60.08 -0.001632 0.72 -59.36 103. D(C 3,C 8,C 7,H 19) 178.22 0.001261 -0.93 177.30 104. D(C 3,C 8,C 7,C 6) -1.82 0.001390 -1.14 -2.96 105. D(H 20,C 8,C 3,H 15) 4.22 0.002900 -1.33 2.89 106. D(H 20,C 8,C 3,C 4) -118.25 -0.000627 0.50 -117.75 107. D(H 20,C 8,C 3,C 2) 116.86 -0.000236 0.06 116.92 108. D(H 20,C 8,C 7,C 6) 119.88 -0.001503 0.51 120.38 109. D(C 7,C 8,C 3,H 15) 125.29 0.001634 -0.18 125.11 110. D(C 7,C 8,C 3,C 4) 2.82 -0.001893 1.65 4.47 111. D(C 7,C 8,C 3,C 2) -122.07 -0.001502 1.21 -120.86 112. D(H 23,C 9,C 0,H 10) -0.15 0.000583 -0.45 -0.60 113. D(H 23,C 9,C 0,C 1) -179.76 -0.000124 -0.27 -180.02 114. D(H 22,C 9,C 0,H 10) 179.79 0.000415 -0.18 179.61 115. D(H 22,C 9,C 0,C 1) 0.18 -0.000292 0.00 0.19 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.372 %) Internal coordinates : 0.000 s ( 0.476 %) B/P matrices and projection : 0.001 s (21.154 %) Hessian update/contruction : 0.001 s (11.663 %) Making the step : 0.002 s (50.703 %) Converting the step to Cartesian: 0.000 s ( 1.716 %) Storing new data : 0.000 s ( 0.600 %) Checking convergence : 0.000 s ( 0.517 %) Final printing : 0.001 s (12.738 %) Total time : 0.005 s Time for energy+gradient : 6.851 s Time for complete geometry iter : 7.519 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.168658 -0.005393 -0.213680 C 1.778851 0.273325 -0.750355 C 0.735720 0.413909 0.357663 C -0.713258 0.757065 -0.117234 C -1.252816 -0.332296 -1.004182 C -2.380763 -1.043032 -0.761816 C -3.202295 -0.765018 0.431824 C -2.841695 0.221655 1.283409 C -1.628755 1.089499 1.105655 C 3.883696 -1.110043 -0.506561 H 3.584727 0.764189 0.464099 H 1.839366 1.214733 -1.348510 H 1.510589 -0.530933 -1.466310 H 0.697025 -0.535990 0.935852 H 1.044422 1.197345 1.086065 H -0.591004 1.676345 -0.733851 H -0.685291 -0.579581 -1.918363 H -2.703866 -1.841579 -1.447883 H -4.108048 -1.366152 0.608476 H -3.471505 0.416901 2.169291 H -1.976849 2.142876 1.036362 H -1.036161 1.063300 2.047187 H 3.459000 -1.874913 -1.177657 H 4.890252 -1.246210 -0.079483 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.987896 -0.010191 -0.403796 1 C 6.0000 0 12.011 3.361542 0.516510 -1.417965 2 C 6.0000 0 12.011 1.390310 0.782174 0.675885 3 C 6.0000 0 12.011 -1.347863 1.430645 -0.221540 4 C 6.0000 0 12.011 -2.367479 -0.627949 -1.897628 5 C 6.0000 0 12.011 -4.498989 -1.971045 -1.439624 6 C 6.0000 0 12.011 -6.051460 -1.445674 0.816030 7 C 6.0000 0 12.011 -5.370025 0.418866 2.425292 8 C 6.0000 0 12.011 -3.077901 2.058855 2.089386 9 C 6.0000 0 12.011 7.339121 -2.097678 -0.957262 10 H 1.0000 0 1.008 6.774152 1.444108 0.877020 11 H 1.0000 0 1.008 3.475899 2.295512 -2.548314 12 H 1.0000 0 1.008 2.854600 -1.003318 -2.770924 13 H 1.0000 0 1.008 1.317186 -1.012874 1.768504 14 H 1.0000 0 1.008 1.973672 2.262654 2.052365 15 H 1.0000 0 1.008 -1.116836 3.167833 -1.386777 16 H 1.0000 0 1.008 -1.295013 -1.095249 -3.625182 17 H 1.0000 0 1.008 -5.109566 -3.480080 -2.736102 18 H 1.0000 0 1.008 -7.763086 -2.581653 1.149853 19 H 1.0000 0 1.008 -6.560193 0.787828 4.099366 20 H 1.0000 0 1.008 -3.735703 4.049449 1.958441 21 H 1.0000 0 1.008 -1.958061 2.009347 3.868622 22 H 1.0000 0 1.008 6.536563 -3.543072 -2.225449 23 H 1.0000 0 1.008 9.241238 -2.354996 -0.150201 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.515673811800 0.00000000 0.00000000 C 2 1 0 1.528263760722 112.71060217 0.00000000 C 3 2 1 1.562952708328 115.63833980 177.74518845 C 4 3 2 1.504827791365 110.64353800 61.56388329 C 5 4 3 1.355046081992 124.94132929 121.45323945 C 6 5 4 1.475460701470 120.62035649 1.08913734 C 7 6 5 1.352313271019 119.89752999 1.06428206 C 8 7 6 1.501990001697 124.22081230 0.03320936 C 1 2 3 1.348076784041 124.06427329 119.70544737 H 1 2 3 1.106685598795 115.70369101 300.25806373 H 2 1 3 1.117004542445 107.15252862 121.57677934 H 2 1 3 1.109678937723 108.47229629 235.80183413 H 3 2 1 1.112702735959 108.78058129 299.75080613 H 3 2 1 1.113390451619 110.47507889 55.33412706 H 4 3 2 1.113659762644 104.34131616 305.53138276 H 5 4 3 1.104066508472 117.76618687 301.96581087 H 6 5 4 1.101253986926 120.87263460 181.24852861 H 7 6 5 1.101343646703 119.00120449 180.64837261 H 8 7 6 1.104340675595 118.82100378 179.78157650 H 9 8 7 1.111563742936 107.57997657 120.39314390 H 9 8 7 1.112804868563 108.43975450 232.29601366 H 10 1 2 1.102615962201 119.75935333 0.18597595 H 10 1 2 1.101859245938 120.10532640 179.97676321 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.864208412658 0.00000000 0.00000000 C 2 1 0 2.887999968161 112.71060217 0.00000000 C 3 2 1 2.953552579011 115.63833980 177.74518845 C 4 3 2 2.843712404393 110.64353800 61.56388329 C 5 4 3 2.560665993807 124.94132929 121.45323945 C 6 5 4 2.788216647142 120.62035649 1.08913734 C 7 6 5 2.555501729494 119.89752999 1.06428206 C 8 7 6 2.838349759095 124.22081230 0.03320936 C 1 2 3 2.547495929334 124.06427329 119.70544737 H 1 2 3 2.091332698078 115.70369101 300.25806373 H 2 1 3 2.110832675566 107.15252862 121.57677934 H 2 1 3 2.096989288878 108.47229629 235.80183413 H 3 2 1 2.102703439426 108.78058129 299.75080613 H 3 2 1 2.104003033683 110.47507889 55.33412706 H 4 3 2 2.104511957766 104.34131616 305.53138276 H 5 4 3 2.086383334647 117.76618687 301.96581087 H 6 5 4 2.081068439179 120.87263460 181.24852861 H 7 6 5 2.081237871602 119.00120449 180.64837261 H 8 7 6 2.086901435425 118.82100378 179.78157650 H 9 8 7 2.100551054545 107.57997657 120.39314390 H 9 8 7 2.102896442078 108.43975450 232.29601366 H 10 1 2 2.083642199450 119.75935333 0.18597595 H 10 1 2 2.082212212951 120.10532640 179.97676321 ************************************************************ * 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 ... 4647 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11592 la=0 lb=0: 1544 shell pairs la=1 lb=0: 1754 shell pairs la=1 lb=1: 521 shell pairs la=2 lb=0: 500 shell pairs la=2 lb=1: 285 shell pairs la=2 lb=2: 43 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.55 MB left = 4086.45 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= 484.964370614419 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.051e-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 ... 104827 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4368 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 -388.6167235942007778 0.00e+00 7.74e-04 7.11e-03 9.77e-03 0.700 0.1 2 -388.6171716182749947 -4.48e-04 6.95e-04 6.55e-03 7.47e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6175065606922203 -3.35e-04 5.29e-04 4.92e-03 5.37e-03 0.700 0.1 4 -388.6177411214769677 -2.35e-04 1.28e-03 1.19e-02 3.80e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6182910018912366 -5.50e-04 5.04e-05 3.02e-04 2.44e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6182915860762819 -5.84e-07 4.48e-05 3.20e-04 6.91e-05 0.1 7 -388.6182914169345963 1.69e-07 2.63e-05 1.86e-04 1.00e-04 0.1 8 -388.6182917996098354 -3.83e-07 1.28e-05 1.15e-04 2.53e-05 0.1 9 -388.6182917347875332 6.48e-08 9.23e-06 8.02e-05 5.82e-05 0.1 10 -388.6182918126635855 -7.79e-08 1.54e-06 1.45e-05 2.18e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61829181677609 Eh -10574.84133 eV Components: Nuclear Repulsion : 484.96437061441924 Eh 13196.55142 eV Electronic Energy : -873.58266243119533 Eh -23771.39276 eV One Electron Energy: -1484.14735937233309 Eh -40385.70282 eV Two Electron Energy: 610.56469694113775 Eh 16614.31006 eV Virial components: Potential Energy : -772.47848065073617 Eh -21020.20811 eV Kinetic Energy : 383.86018883396014 Eh 10445.36677 eV Virial Ratio : 2.01239540624744 DFT components: N(Alpha) : 37.000055448051 electrons N(Beta) : 37.000055448051 electrons N(Total) : 74.000110896102 electrons E(X) : -56.309326334793 Eh E(C) : -2.425004060863 Eh E(XC) : -58.734330395656 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.7876e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4486e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5357e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4410e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1840e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.2504e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022989855 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.641281671461 ------------------------- -------------------- ************************************************************ * 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 ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000343947 0.000004089 0.000001742 2 C : 0.000271314 0.000080451 -0.000157632 3 C : 0.000231596 0.000141151 0.000151400 4 C : -0.000022537 0.000212657 -0.000034377 5 C : -0.000171701 -0.000139277 -0.000347485 6 C : -0.000315228 -0.000317210 -0.000255591 7 C : -0.000394302 -0.000212650 0.000053928 8 C : -0.000359499 0.000039502 0.000282674 9 C : -0.000122541 0.000292848 0.000277258 10 C : 0.000340370 -0.000201061 -0.000046150 11 H : 0.000089142 0.000006462 0.000010107 12 H : 0.000084300 0.000061206 -0.000050705 13 H : 0.000100204 -0.000009540 -0.000043374 14 H : 0.000074888 -0.000024307 0.000066598 15 H : 0.000062827 0.000055910 0.000060286 16 H : -0.000002539 0.000102595 -0.000044513 17 H : -0.000046161 -0.000055948 -0.000142074 18 H : -0.000050796 -0.000088695 -0.000072480 19 H : -0.000091798 -0.000059438 0.000021181 20 H : -0.000081318 0.000011566 0.000090848 21 H : -0.000053922 0.000125068 0.000065516 22 H : -0.000022927 0.000067415 0.000120314 23 H : 0.000080844 -0.000058834 -0.000012773 24 H : 0.000055838 -0.000033962 0.000005302 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 ... 0.0013208842 RMS gradient ... 0.0001556677 MAX gradient ... 0.0003943019 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.005708139 0.003829351 0.004099218 2 C : -0.011774469 -0.002234276 0.000619668 3 C : 0.008209208 0.002690708 -0.002052420 4 C : -0.008308968 0.000085735 -0.005172553 5 C : 0.002959385 0.005732053 0.008700038 6 C : 0.002732313 -0.003867299 -0.009241270 7 C : -0.006274108 0.000142911 0.006768180 8 C : 0.005732587 0.002870965 -0.004510241 9 C : 0.001106454 -0.000568130 0.004281237 10 C : 0.002286510 -0.008755859 -0.004229736 11 H : -0.000869678 0.000848420 -0.000008204 12 H : 0.003381541 -0.000109110 -0.000951962 13 H : 0.001513488 0.000175072 -0.000922801 14 H : 0.000052753 -0.000162378 -0.000366617 15 H : -0.001349092 -0.000425878 0.001568832 16 H : 0.002362230 -0.000142069 0.001493961 17 H : -0.001308092 -0.002269080 -0.001169568 18 H : -0.000908366 -0.000523298 0.000699614 19 H : -0.000301201 -0.000580267 -0.000574044 20 H : -0.001126877 -0.000940663 -0.000046393 21 H : 0.000014020 -0.001343987 -0.000403252 22 H : -0.001047507 0.000340765 -0.000259741 23 H : -0.003099038 0.001846536 -0.000426142 24 H : 0.000308769 0.003359778 0.002104195 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0009466882 -0.0003919120 0.0006541435 Norm of the Cartesian gradient ... 0.0307990947 RMS gradient ... 0.0036297081 MAX gradient ... 0.0117744686 ------- TIMINGS ------- Total SCF gradient time .... 0.773 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.025 sec ( 3.2%) RI-J Coulomb gradient .... 0.148 sec ( 19.1%) XC gradient .... 0.556 sec ( 71.9%) 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 .... -388.641281671 Eh Current gradient norm .... 0.030799095 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 .... 0.989472723 Lowest eigenvalues of augmented Hessian: -0.001821354 0.010830656 0.011389983 0.015987964 0.016332799 Length of the computed step .... 0.146259197 The final length of the internal step .... 0.146259197 Converting the step to Cartesian space: Initial RMS(Int)= 0.0136387405 Transforming coordinates: Iter 0: RMS(Cart)= 0.0341918304 RMS(Int)= 0.8267993343 done Storing new coordinates .... done The predicted energy change is .... -0.000930158 Previously predicted energy change .... -0.003566384 Actually observed energy change .... -0.004477280 Ratio of predicted to observed change .... 1.255411776 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0044772801 0.0000050000 NO RMS gradient 0.0016165344 0.0001000000 NO MAX gradient 0.0052335866 0.0003000000 NO RMS step 0.0136387405 0.0020000000 NO MAX step 0.0440147340 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0094 Max(Angles) 1.78 Max(Dihed) 2.52 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) 1.5157 0.004315 -0.0094 1.5062 2. B(C 2,C 1) 1.5283 -0.001840 0.0067 1.5350 3. B(C 3,C 2) 1.5630 0.003643 -0.0071 1.5559 4. B(C 4,C 3) 1.5048 -0.002026 0.0067 1.5116 5. B(C 5,C 4) 1.3550 0.001827 0.0013 1.3564 6. B(C 6,C 5) 1.4755 0.004995 -0.0066 1.4689 7. B(C 7,C 6) 1.3523 0.000628 0.0037 1.3560 8. B(C 8,C 7) 1.5020 -0.001292 0.0055 1.5074 9. B(C 8,C 3) 1.5634 0.000218 0.0059 1.5693 10. B(C 9,C 0) 1.3481 0.003209 -0.0017 1.3464 11. B(H 10,C 0) 1.1067 0.000252 0.0013 1.1080 12. B(H 11,C 1) 1.1170 0.000597 -0.0008 1.1163 13. B(H 12,C 1) 1.1097 0.000111 0.0009 1.1106 14. B(H 13,C 2) 1.1127 -0.000058 -0.0007 1.1120 15. B(H 14,C 2) 1.1134 0.000352 0.0008 1.1142 16. B(H 15,C 3) 1.1137 -0.000682 0.0005 1.1142 17. B(H 16,C 4) 1.1041 0.000801 -0.0019 1.1022 18. B(H 17,C 5) 1.1013 0.000207 0.0006 1.1018 19. B(H 18,C 6) 1.1013 0.000471 0.0003 1.1016 20. B(H 19,C 7) 1.1043 0.000442 -0.0016 1.1027 21. B(H 20,C 8) 1.1116 -0.001243 0.0010 1.1126 22. B(H 21,C 8) 1.1128 -0.000791 0.0008 1.1136 23. B(H 22,C 9) 1.1026 0.000175 0.0010 1.1036 24. B(H 23,C 9) 1.1019 0.000684 -0.0004 1.1014 25. A(C 9,C 0,H 10) 120.23 0.003196 -0.93 119.30 26. A(C 1,C 0,C 9) 124.06 -0.003903 1.27 125.33 27. A(C 1,C 0,H 10) 115.70 0.000711 -0.33 115.37 28. A(C 2,C 1,H 12) 111.68 0.001611 -0.87 110.81 29. A(C 2,C 1,H 11) 110.35 0.002655 -1.34 109.00 30. A(C 0,C 1,H 11) 107.15 -0.002737 1.44 108.60 31. A(H 11,C 1,H 12) 106.17 -0.000671 0.19 106.35 32. A(C 0,C 1,H 12) 108.47 -0.000985 0.40 108.88 33. A(C 0,C 1,C 2) 112.71 -0.000117 0.35 113.06 34. A(H 13,C 2,H 14) 105.69 -0.000351 0.32 106.01 35. A(C 3,C 2,H 14) 107.54 -0.000767 -0.09 107.45 36. A(C 1,C 2,C 3) 115.64 0.000269 0.22 115.86 37. A(C 1,C 2,H 14) 110.48 0.001869 -1.26 109.22 38. A(C 3,C 2,H 13) 108.24 -0.000291 0.42 108.66 39. A(C 1,C 2,H 13) 108.78 -0.000814 0.47 109.25 40. A(C 2,C 3,C 4) 110.64 -0.000637 0.43 111.07 41. A(C 2,C 3,H 15) 104.34 -0.001967 1.13 105.47 42. A(C 8,C 3,H 15) 108.78 0.000532 -0.31 108.46 43. A(C 4,C 3,C 8) 113.89 -0.000736 0.14 114.03 44. A(C 2,C 3,C 8) 110.60 0.001189 -0.22 110.38 45. A(C 4,C 3,H 15) 108.09 0.001549 -1.08 107.01 46. A(C 5,C 4,H 16) 117.29 -0.004667 1.39 118.68 47. A(C 3,C 4,H 16) 117.77 0.001071 -0.36 117.41 48. A(C 3,C 4,C 5) 124.94 0.003600 -1.03 123.91 49. A(C 6,C 5,H 17) 118.51 0.000168 -0.02 118.48 50. A(C 4,C 5,H 17) 120.87 0.002742 -0.81 120.06 51. A(C 4,C 5,C 6) 120.62 -0.002910 0.84 121.46 52. A(C 5,C 6,H 18) 119.00 0.000543 -0.10 118.90 53. A(C 5,C 6,C 7) 119.90 -0.002559 0.66 120.55 54. A(C 7,C 6,H 18) 121.10 0.002017 -0.55 120.55 55. A(C 6,C 7,C 8) 124.22 0.003718 -1.16 123.07 56. A(C 8,C 7,H 19) 116.96 -0.000415 0.15 117.11 57. A(C 6,C 7,H 19) 118.82 -0.003302 1.00 119.82 58. A(C 3,C 8,C 7) 116.27 -0.001036 0.49 116.76 59. A(H 20,C 8,H 21) 103.99 -0.000189 -0.21 103.78 60. A(C 7,C 8,H 21) 108.44 0.000005 -0.34 108.10 61. A(C 3,C 8,H 21) 110.18 0.001400 -0.72 109.46 62. A(C 7,C 8,H 20) 107.58 0.000062 0.29 107.87 63. A(C 3,C 8,H 20) 109.64 -0.000186 0.45 110.09 64. A(H 22,C 9,H 23) 120.13 0.005234 -1.78 118.35 65. A(C 0,C 9,H 23) 120.11 -0.002919 1.02 121.12 66. A(C 0,C 9,H 22) 119.76 -0.002315 0.77 120.53 67. D(C 2,C 1,C 0,C 9) 119.71 -0.000115 -0.08 119.63 68. D(H 11,C 1,C 0,H 10) 61.83 0.000825 -0.25 61.59 69. D(C 2,C 1,C 0,H 10) -59.74 -0.000554 0.24 -59.50 70. D(H 11,C 1,C 0,C 9) -118.72 0.001263 -0.57 -119.29 71. D(H 12,C 1,C 0,C 9) -4.49 -0.001381 0.51 -3.98 72. D(C 3,C 2,C 1,H 11) 58.00 0.001889 -2.52 55.48 73. D(H 13,C 2,C 1,H 12) 62.16 -0.000828 -0.22 61.94 74. D(C 3,C 2,C 1,C 0) 177.75 0.000170 -1.35 176.40 75. D(H 13,C 2,C 1,C 0) -60.25 -0.000656 -0.37 -60.62 76. D(H 13,C 2,C 1,H 11) -180.00 0.001062 -1.54 -181.53 77. D(C 3,C 2,C 1,H 12) -59.84 -0.000002 -1.21 -61.05 78. D(C 4,C 3,C 2,H 14) -174.48 0.001314 -1.27 -175.75 79. D(C 8,C 3,C 2,C 1) -171.28 -0.001268 0.61 -170.67 80. D(C 4,C 3,C 2,C 1) 61.56 -0.000724 0.28 61.85 81. D(C 4,C 3,C 2,H 13) -60.73 0.000380 -0.72 -61.45 82. D(C 8,C 3,C 2,H 14) -47.32 0.000769 -0.94 -48.26 83. D(C 8,C 3,C 2,H 13) 66.43 -0.000165 -0.40 66.03 84. D(C 5,C 4,C 3,H 15) -124.87 -0.000540 -0.63 -125.50 85. D(C 5,C 4,C 3,C 8) -3.87 0.000765 -1.77 -5.63 86. D(C 5,C 4,C 3,C 2) 121.45 0.001273 -1.62 119.83 87. D(H 16,C 4,C 3,C 8) 176.64 0.000318 -1.31 175.33 88. D(H 16,C 4,C 3,C 2) -58.03 0.000826 -1.17 -59.21 89. D(H 17,C 5,C 4,H 16) 0.74 0.000311 -0.31 0.43 90. D(H 17,C 5,C 4,C 3) -178.75 -0.000161 0.13 -178.62 91. D(C 6,C 5,C 4,H 16) -179.42 0.000389 -0.05 -179.47 92. D(C 6,C 5,C 4,C 3) 1.09 -0.000083 0.40 1.49 93. D(H 18,C 6,C 5,H 17) 0.49 -0.000109 0.63 1.12 94. D(H 18,C 6,C 5,C 4) -179.35 -0.000190 0.37 -178.98 95. D(C 7,C 6,C 5,H 17) -179.09 -0.000188 0.88 -178.21 96. D(C 7,C 6,C 5,C 4) 1.06 -0.000268 0.62 1.69 97. D(C 8,C 7,C 6,C 5) 0.03 -0.000138 -0.11 -0.07 98. D(H 19,C 7,C 6,H 18) 0.21 0.000071 -0.02 0.18 99. D(H 19,C 7,C 6,C 5) 179.78 0.000144 -0.28 179.50 100. D(C 8,C 7,C 6,H 18) -179.54 -0.000211 0.15 -179.39 101. D(H 21,C 8,C 7,C 6) -127.70 -0.000241 -0.43 -128.14 102. D(H 20,C 8,C 7,H 19) -59.36 -0.000326 -0.01 -59.37 103. D(C 3,C 8,C 7,H 19) 177.30 0.000599 -1.13 176.17 104. D(C 3,C 8,C 7,C 6) -2.95 0.000870 -1.30 -4.25 105. D(H 20,C 8,C 3,H 15) 2.88 0.001484 -0.54 2.34 106. D(H 20,C 8,C 3,C 4) -117.74 -0.000390 1.01 -116.73 107. D(H 20,C 8,C 3,C 2) 116.91 0.000071 0.52 117.43 108. D(H 20,C 8,C 7,C 6) 120.39 -0.000055 -0.18 120.21 109. D(C 7,C 8,C 3,H 15) 125.14 0.000657 0.52 125.66 110. D(C 7,C 8,C 3,C 4) 4.52 -0.001218 2.07 6.59 111. D(C 7,C 8,C 3,C 2) -120.82 -0.000756 1.58 -119.25 112. D(H 23,C 9,C 0,H 10) -0.60 0.000190 -0.16 -0.76 113. D(H 23,C 9,C 0,C 1) 179.98 -0.000252 0.18 180.16 114. D(H 22,C 9,C 0,H 10) 179.61 0.000177 -0.10 179.51 115. D(H 22,C 9,C 0,C 1) 0.19 -0.000265 0.24 0.42 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.257 %) Internal coordinates : 0.000 s ( 1.145 %) B/P matrices and projection : 0.001 s (32.593 %) Hessian update/contruction : 0.000 s ( 5.410 %) Making the step : 0.001 s (14.815 %) Converting the step to Cartesian: 0.000 s ( 1.639 %) Storing new data : 0.000 s ( 0.494 %) Checking convergence : 0.000 s ( 0.516 %) Final printing : 0.002 s (42.088 %) Total time : 0.004 s Time for energy+gradient : 5.209 s Time for complete geometry iter : 5.851 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.164578 -0.008395 -0.215721 C 1.782487 0.256435 -0.752811 C 0.724161 0.392463 0.350612 C -0.711588 0.753855 -0.127622 C -1.269865 -0.319813 -1.033322 C -2.398076 -1.023680 -0.765816 C -3.196045 -0.763476 0.439762 C -2.838628 0.218180 1.304335 C -1.627458 1.092263 1.100782 C 3.909656 -1.096732 -0.486151 H 3.566109 0.768004 0.465203 H 1.807090 1.199006 -1.350285 H 1.510894 -0.554376 -1.461491 H 0.677216 -0.554615 0.931534 H 1.044536 1.179599 1.071182 H -0.596430 1.673639 -0.745836 H -0.711048 -0.546603 -1.955884 H -2.736108 -1.809412 -1.460326 H -4.095849 -1.371663 0.624111 H -3.450861 0.408668 2.201519 H -1.974406 2.147530 1.039014 H -1.021040 1.066593 2.034393 H 3.526387 -1.886396 -1.155127 H 4.914287 -1.221074 -0.052054 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.980186 -0.015864 -0.407654 1 C 6.0000 0 12.011 3.368413 0.484593 -1.422606 2 C 6.0000 0 12.011 1.368466 0.741648 0.662561 3 C 6.0000 0 12.011 -1.344706 1.424580 -0.241171 4 C 6.0000 0 12.011 -2.399697 -0.604359 -1.952696 5 C 6.0000 0 12.011 -4.531708 -1.934476 -1.447183 6 C 6.0000 0 12.011 -6.039651 -1.442761 0.831030 7 C 6.0000 0 12.011 -5.364229 0.412301 2.464836 8 C 6.0000 0 12.011 -3.075449 2.064078 2.080177 9 C 6.0000 0 12.011 7.388180 -2.072522 -0.918691 10 H 1.0000 0 1.008 6.738970 1.451318 0.879105 11 H 1.0000 0 1.008 3.414905 2.265793 -2.551669 12 H 1.0000 0 1.008 2.855176 -1.047618 -2.761818 13 H 1.0000 0 1.008 1.279752 -1.048070 1.760344 14 H 1.0000 0 1.008 1.973887 2.229118 2.024240 15 H 1.0000 0 1.008 -1.127089 3.162719 -1.409426 16 H 1.0000 0 1.008 -1.343685 -1.032930 -3.696085 17 H 1.0000 0 1.008 -5.170494 -3.419293 -2.759616 18 H 1.0000 0 1.008 -7.740032 -2.592068 1.179398 19 H 1.0000 0 1.008 -6.521183 0.772271 4.160269 20 H 1.0000 0 1.008 -3.731086 4.058244 1.963452 21 H 1.0000 0 1.008 -1.929486 2.015568 3.844446 22 H 1.0000 0 1.008 6.663906 -3.564773 -2.182873 23 H 1.0000 0 1.008 9.286657 -2.307495 -0.098368 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506245607960 0.00000000 0.00000000 C 2 1 0 1.534959347809 113.07296683 0.00000000 C 3 2 1 1.555855768347 115.84123571 176.38157321 C 4 3 2 1.511531842427 111.10141317 61.86396810 C 5 4 3 1.356410575437 123.89238365 119.86576622 C 6 5 4 1.468972502259 121.45055687 1.50505677 C 7 6 5 1.356054279239 120.55054587 1.67639260 C 8 7 6 1.507444107245 123.05409904 359.92453374 C 1 2 3 1.346384224568 125.32972772 119.61801956 H 1 2 3 1.108007117283 115.36931222 300.50101845 H 2 1 3 1.116252837347 108.60837278 121.08622824 H 2 1 3 1.110587661802 108.87862400 236.41017758 H 3 2 1 1.112038857203 109.21790047 299.38556288 H 3 2 1 1.114200527231 109.22338967 54.92000469 H 4 3 2 1.114204628427 105.48102421 306.28556804 H 5 4 3 1.102193611420 117.41521887 300.80696710 H 6 5 4 1.101809041253 120.06127266 181.38666380 H 7 6 5 1.101599516273 118.89805857 181.00955394 H 8 7 6 1.102748853537 119.83019214 179.50801602 H 9 8 7 1.112554541731 107.87411957 120.23102204 H 9 8 7 1.113566716475 108.11738943 231.87827850 H 10 1 2 1.103628051988 120.52737902 0.42360516 H 10 1 2 1.101446234340 121.12070499 180.15957144 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846391689467 0.00000000 0.00000000 C 2 1 0 2.900652794061 113.07296683 0.00000000 C 3 2 1 2.940141306057 115.84123571 176.38157321 C 4 3 2 2.856381224889 111.10141317 61.86396810 C 5 4 3 2.563244512731 123.89238365 119.86576622 C 6 5 4 2.775955727531 121.45055687 1.50505677 C 7 6 5 2.562571210493 120.55054587 1.67639260 C 8 7 6 2.848656524886 123.05409904 359.92453374 C 1 2 3 2.544297455465 125.32972772 119.61801956 H 1 2 3 2.093830006100 115.36931222 300.50101845 H 2 1 3 2.109412158798 108.60837278 121.08622824 H 2 1 3 2.098706528518 108.87862400 236.41017758 H 3 2 1 2.101448890392 109.21790047 299.38556288 H 3 2 1 2.105533854737 109.22338967 54.92000469 H 4 3 2 2.105541604874 105.48102421 306.28556804 H 5 4 3 2.082844072142 117.41521887 300.80696710 H 6 5 4 2.082117339846 120.06127266 181.38666380 H 7 6 5 2.081721395017 118.89805857 181.00955394 H 8 7 6 2.083893327681 119.83019214 179.50801602 H 9 8 7 2.102423392922 107.87411957 120.23102204 H 9 8 7 2.104336125989 108.11738943 231.87827850 H 10 1 2 2.085554771970 120.52737902 0.42360516 H 10 1 2 2.081431734141 121.12070499 180.15957144 ************************************************************ * 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 ... 4646 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11588 la=0 lb=0: 1546 shell pairs la=1 lb=0: 1754 shell pairs la=1 lb=1: 519 shell pairs la=2 lb=0: 500 shell pairs la=2 lb=1: 284 shell pairs la=2 lb=2: 43 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.55 MB left = 4086.45 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= 484.540202865359 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.138e-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 ... 104839 Total number of batches ... 1651 Average number of points per batch ... 63 Average number of grid points per atom ... 4368 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 -388.6182799612003578 0.00e+00 4.48e-04 3.03e-03 9.62e-03 0.700 0.1 2 -388.6186127213275654 -3.33e-04 4.12e-04 2.91e-03 7.35e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6188667660919123 -2.54e-04 3.19e-04 2.17e-03 5.30e-03 0.700 0.1 4 -388.6190462636183724 -1.79e-04 7.85e-04 5.39e-03 3.75e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6194686361488380 -4.22e-04 3.16e-05 1.62e-04 1.14e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6194689388572101 -3.03e-07 2.93e-05 2.22e-04 3.68e-05 0.1 7 -388.6194689552326622 -1.64e-08 1.37e-05 1.28e-04 5.87e-05 0.1 8 -388.6194690228094828 -6.76e-08 1.08e-05 1.11e-04 4.65e-05 0.1 9 -388.6194690053997078 1.74e-08 6.46e-06 6.74e-05 5.59e-05 0.1 10 -388.6194690364829398 -3.11e-08 3.43e-06 1.69e-05 3.90e-06 0.1 11 -388.6194690374069864 -9.24e-10 1.70e-06 1.33e-05 9.94e-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 : -388.61946903296456 Eh -10574.87337 eV Components: Nuclear Repulsion : 484.54020286535928 Eh 13185.00923 eV Electronic Energy : -873.15967189832384 Eh -23759.88260 eV One Electron Energy: -1483.29600564982229 Eh -40362.53631 eV Two Electron Energy: 610.13633375149846 Eh 16602.65370 eV Virial components: Potential Energy : -772.46081812538546 Eh -21019.72748 eV Kinetic Energy : 383.84134909242096 Eh 10444.85411 eV Virial Ratio : 2.01244816367971 DFT components: N(Alpha) : 37.000065568107 electrons N(Beta) : 37.000065568107 electrons N(Total) : 74.000131136214 electrons E(X) : -56.305426020783 Eh E(C) : -2.424533950518 Eh E(XC) : -58.729959971300 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.2405e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3302e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6956e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1394e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.9433e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8622e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.022965180 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.642434213105 ------------------------- -------------------- ************************************************************ * 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 : 0.000342030 0.000004470 0.000001822 2 C : 0.000269887 0.000077164 -0.000155901 3 C : 0.000235314 0.000135603 0.000149132 4 C : -0.000021345 0.000212057 -0.000037421 5 C : -0.000173151 -0.000135357 -0.000356653 6 C : -0.000318690 -0.000312088 -0.000255757 7 C : -0.000395432 -0.000213615 0.000056488 8 C : -0.000359168 0.000038457 0.000289990 9 C : -0.000120159 0.000292998 0.000277231 10 C : 0.000341811 -0.000196610 -0.000041867 11 H : 0.000089193 0.000006376 0.000009681 12 H : 0.000084762 0.000059714 -0.000050844 13 H : 0.000099565 -0.000011320 -0.000042948 14 H : 0.000075585 -0.000027407 0.000066471 15 H : 0.000063152 0.000053793 0.000058804 16 H : -0.000002982 0.000102415 -0.000045474 17 H : -0.000045968 -0.000053465 -0.000143962 18 H : -0.000051958 -0.000087420 -0.000072934 19 H : -0.000091270 -0.000060041 0.000021983 20 H : -0.000080153 0.000011030 0.000092148 21 H : -0.000053359 0.000125901 0.000066118 22 H : -0.000022504 0.000067755 0.000119869 23 H : 0.000078945 -0.000057305 -0.000011695 24 H : 0.000055896 -0.000033104 0.000005719 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 ... 0.0013226159 RMS gradient ... 0.0001558718 MAX gradient ... 0.0003954323 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001038689 0.000472502 0.000024765 2 C : -0.002431665 0.000476170 0.001777844 3 C : 0.002660611 0.000346374 -0.001376550 4 C : -0.002413574 0.000385395 -0.002908531 5 C : 0.003490892 0.002718618 0.000818829 6 C : -0.000675728 -0.002189323 -0.003110907 7 C : -0.003300605 -0.002564831 0.000474873 8 C : 0.000655180 0.003371856 0.002379852 9 C : 0.000939163 0.000822319 0.002643529 10 C : 0.002338353 -0.003858642 -0.001165793 11 H : -0.000539998 0.000840099 0.000356384 12 H : 0.000947941 0.000094092 -0.000441694 13 H : 0.000577877 -0.000174112 -0.000352208 14 H : 0.000039739 0.000036544 -0.000284150 15 H : -0.000423848 0.000408795 0.000626127 16 H : 0.000628769 -0.000434726 0.000190472 17 H : -0.000640547 -0.001014586 -0.000095138 18 H : -0.000193021 -0.000396677 0.000155423 19 H : -0.000400551 -0.000204158 -0.000184628 20 H : -0.000323972 -0.000396438 -0.000253976 21 H : 0.000015402 -0.000657182 0.000368052 22 H : -0.000654669 0.000034350 -0.000051305 23 H : -0.001565675 0.000559354 -0.000369994 24 H : 0.000231237 0.001324207 0.000778724 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0008412075 -0.0003221730 0.0006453630 Norm of the Cartesian gradient ... 0.0121421351 RMS gradient ... 0.0014309643 MAX gradient ... 0.0038586417 ------- TIMINGS ------- Total SCF gradient time .... 0.800 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.046 sec ( 5.7%) RI-J Coulomb gradient .... 0.214 sec ( 26.7%) XC gradient .... 0.506 sec ( 63.2%) 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 .... -388.642434213 Eh Current gradient norm .... 0.012142135 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 .... 0.992959715 Lowest eigenvalues of augmented Hessian: -0.000435280 0.010754261 0.011389345 0.014513273 0.016135308 Length of the computed step .... 0.119292390 The final length of the internal step .... 0.119292390 Converting the step to Cartesian space: Initial RMS(Int)= 0.0111240727 Transforming coordinates: Iter 0: RMS(Cart)= 0.0271275536 RMS(Int)= 0.0111206156 done Storing new coordinates .... done The predicted energy change is .... -0.000220737 Previously predicted energy change .... -0.000930158 Actually observed energy change .... -0.001152542 Ratio of predicted to observed change .... 1.239081588 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0011525416 0.0000050000 NO RMS gradient 0.0008938265 0.0001000000 NO MAX gradient 0.0040430312 0.0003000000 NO RMS step 0.0111240727 0.0020000000 NO MAX step 0.0342313918 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0052 Max(Angles) 0.94 Max(Dihed) 1.96 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) 1.5062 0.001364 -0.0041 1.5021 2. B(C 2,C 1) 1.5350 0.000003 0.0023 1.5373 3. B(C 3,C 2) 1.5559 0.002399 -0.0052 1.5506 4. B(C 4,C 3) 1.5115 0.000258 0.0020 1.5135 5. B(C 5,C 4) 1.3564 0.003329 -0.0017 1.3547 6. B(C 6,C 5) 1.4690 0.003015 -0.0050 1.4640 7. B(C 7,C 6) 1.3561 0.004043 -0.0015 1.3545 8. B(C 8,C 7) 1.5074 0.001278 0.0000 1.5075 9. B(C 8,C 3) 1.5692 0.003081 -0.0017 1.5675 10. B(C 9,C 0) 1.3464 0.002317 -0.0019 1.3445 11. B(H 10,C 0) 1.1080 0.000607 -0.0003 1.1077 12. B(H 11,C 1) 1.1163 0.000333 -0.0006 1.1157 13. B(H 12,C 1) 1.1106 0.000218 -0.0000 1.1106 14. B(H 13,C 2) 1.1120 -0.000185 0.0000 1.1120 15. B(H 14,C 2) 1.1142 0.000571 -0.0004 1.1138 16. B(H 15,C 3) 1.1142 -0.000397 0.0006 1.1148 17. B(H 16,C 4) 1.1022 -0.000039 -0.0003 1.1019 18. B(H 17,C 5) 1.1018 0.000241 0.0000 1.1018 19. B(H 18,C 6) 1.1016 0.000407 -0.0003 1.1013 20. B(H 19,C 7) 1.1027 -0.000093 -0.0002 1.1026 21. B(H 20,C 8) 1.1126 -0.000640 0.0008 1.1134 22. B(H 21,C 8) 1.1136 -0.000405 0.0006 1.1142 23. B(H 22,C 9) 1.1036 0.000371 -0.0000 1.1036 24. B(H 23,C 9) 1.1014 0.000369 -0.0003 1.1011 25. A(C 9,C 0,H 10) 119.30 0.001060 -0.45 118.85 26. A(C 1,C 0,C 9) 125.33 -0.000314 0.39 125.72 27. A(C 1,C 0,H 10) 115.37 -0.000744 0.05 115.42 28. A(C 2,C 1,H 12) 110.78 0.000274 -0.31 110.47 29. A(C 2,C 1,H 11) 108.97 0.000497 -0.61 108.37 30. A(C 0,C 1,H 11) 108.61 -0.000933 0.60 109.21 31. A(H 11,C 1,H 12) 106.28 -0.000074 0.08 106.36 32. A(C 0,C 1,H 12) 108.88 -0.000964 0.37 109.25 33. A(C 0,C 1,C 2) 113.07 0.001106 -0.09 112.98 34. A(H 13,C 2,H 14) 106.02 0.000240 0.07 106.09 35. A(C 3,C 2,H 14) 107.46 -0.000877 0.12 107.58 36. A(C 1,C 2,C 3) 115.84 0.001719 -0.21 115.63 37. A(C 1,C 2,H 14) 109.22 0.000083 -0.46 108.76 38. A(C 3,C 2,H 13) 108.63 -0.000630 0.27 108.90 39. A(C 1,C 2,H 13) 109.22 -0.000643 0.25 109.47 40. A(C 2,C 3,C 4) 111.10 0.000164 0.11 111.21 41. A(C 2,C 3,H 15) 105.48 -0.000707 0.57 106.05 42. A(C 8,C 3,H 15) 108.46 0.000521 -0.25 108.21 43. A(C 4,C 3,C 8) 114.00 -0.000066 0.02 114.02 44. A(C 2,C 3,C 8) 110.37 -0.000049 -0.00 110.37 45. A(C 4,C 3,H 15) 106.98 0.000103 -0.42 106.56 46. A(C 5,C 4,H 16) 118.69 -0.001624 0.66 119.34 47. A(C 3,C 4,H 16) 117.42 0.000814 -0.27 117.15 48. A(C 3,C 4,C 5) 123.89 0.000813 -0.39 123.50 49. A(C 6,C 5,H 17) 118.49 -0.000150 0.04 118.53 50. A(C 4,C 5,H 17) 120.06 0.000539 -0.30 119.77 51. A(C 4,C 5,C 6) 121.45 -0.000390 0.26 121.71 52. A(C 5,C 6,H 18) 118.90 0.000236 -0.04 118.86 53. A(C 5,C 6,C 7) 120.55 -0.000834 0.26 120.81 54. A(C 7,C 6,H 18) 120.55 0.000599 -0.22 120.33 55. A(C 6,C 7,C 8) 123.05 0.000294 -0.38 122.68 56. A(C 8,C 7,H 19) 117.11 0.000420 -0.03 117.08 57. A(C 6,C 7,H 19) 119.83 -0.000713 0.41 120.24 58. A(C 3,C 8,C 7) 116.72 0.000242 0.13 116.85 59. A(H 20,C 8,H 21) 103.78 -0.000030 -0.10 103.68 60. A(C 7,C 8,H 21) 108.12 -0.000447 -0.07 108.04 61. A(C 3,C 8,H 21) 109.48 0.000589 -0.40 109.08 62. A(C 7,C 8,H 20) 107.87 -0.000514 0.28 108.16 63. A(C 3,C 8,H 20) 110.07 0.000111 0.15 110.21 64. A(H 22,C 9,H 23) 118.35 0.002195 -0.94 117.41 65. A(C 0,C 9,H 23) 121.12 -0.000935 0.47 121.59 66. A(C 0,C 9,H 22) 120.53 -0.001260 0.47 121.00 67. D(C 2,C 1,C 0,C 9) 119.62 -0.000120 -0.07 119.55 68. D(H 11,C 1,C 0,H 10) 61.59 0.000421 -0.30 61.29 69. D(C 2,C 1,C 0,H 10) -59.50 -0.000275 0.08 -59.42 70. D(H 11,C 1,C 0,C 9) -119.30 0.000575 -0.45 -119.74 71. D(H 12,C 1,C 0,C 9) -3.97 -0.000528 0.13 -3.84 72. D(C 3,C 2,C 1,H 11) 55.50 0.000393 -1.56 53.95 73. D(H 13,C 2,C 1,H 12) 61.92 -0.000071 -0.69 61.23 74. D(C 3,C 2,C 1,C 0) 176.38 0.000284 -1.28 175.11 75. D(H 13,C 2,C 1,C 0) -60.61 0.000184 -0.87 -61.48 76. D(H 13,C 2,C 1,H 11) 178.51 0.000294 -1.15 177.36 77. D(C 3,C 2,C 1,H 12) -61.08 0.000029 -1.10 -62.18 78. D(C 4,C 3,C 2,H 14) -175.74 0.000478 -1.02 -176.76 79. D(C 8,C 3,C 2,C 1) -170.67 -0.000120 -0.24 -170.91 80. D(C 4,C 3,C 2,C 1) 61.86 -0.000120 -0.35 61.51 81. D(C 4,C 3,C 2,H 13) -61.45 -0.000003 -0.74 -62.19 82. D(C 8,C 3,C 2,H 14) -48.27 0.000478 -0.91 -49.18 83. D(C 8,C 3,C 2,H 13) 66.02 -0.000004 -0.63 65.38 84. D(C 5,C 4,C 3,H 15) -125.49 -0.000224 -0.99 -126.48 85. D(C 5,C 4,C 3,C 8) -5.60 0.000458 -1.59 -7.18 86. D(C 5,C 4,C 3,C 2) 119.87 0.000474 -1.48 118.39 87. D(H 16,C 4,C 3,C 8) 175.34 0.000355 -1.51 173.84 88. D(H 16,C 4,C 3,C 2) -59.19 0.000370 -1.40 -60.59 89. D(H 17,C 5,C 4,H 16) 0.43 0.000097 -0.12 0.31 90. D(H 17,C 5,C 4,C 3) -178.61 -0.000030 -0.04 -178.65 91. D(C 6,C 5,C 4,H 16) -179.45 0.000050 0.10 -179.35 92. D(C 6,C 5,C 4,C 3) 1.51 -0.000077 0.19 1.69 93. D(H 18,C 6,C 5,H 17) 1.13 -0.000158 0.78 1.90 94. D(H 18,C 6,C 5,C 4) -178.99 -0.000110 0.56 -178.43 95. D(C 7,C 6,C 5,H 17) -178.21 -0.000239 1.02 -177.18 96. D(C 7,C 6,C 5,C 4) 1.68 -0.000191 0.81 2.48 97. D(C 8,C 7,C 6,C 5) -0.08 0.000048 -0.25 -0.33 98. D(H 19,C 7,C 6,H 18) 0.19 0.000093 -0.06 0.13 99. D(H 19,C 7,C 6,C 5) 179.51 0.000172 -0.31 179.19 100. D(C 8,C 7,C 6,H 18) -179.40 -0.000031 0.00 -179.40 101. D(H 21,C 8,C 7,C 6) -128.12 -0.000235 -0.69 -128.81 102. D(H 20,C 8,C 7,H 19) -59.36 0.000143 -0.62 -59.99 103. D(C 3,C 8,C 7,H 19) 176.17 0.000244 -1.13 175.04 104. D(C 3,C 8,C 7,C 6) -4.24 0.000360 -1.19 -5.43 105. D(H 20,C 8,C 3,H 15) 2.34 0.000302 0.67 3.01 106. D(H 20,C 8,C 3,C 4) -116.71 -0.000148 1.37 -115.35 107. D(H 20,C 8,C 3,C 2) 117.44 -0.000276 1.20 118.64 108. D(H 20,C 8,C 7,C 6) 120.23 0.000260 -0.68 119.55 109. D(C 7,C 8,C 3,H 15) 125.69 -0.000116 1.26 126.95 110. D(C 7,C 8,C 3,C 4) 6.63 -0.000566 1.96 8.59 111. D(C 7,C 8,C 3,C 2) -119.22 -0.000694 1.80 -117.42 112. D(H 23,C 9,C 0,H 10) -0.76 -0.000015 0.07 -0.69 113. D(H 23,C 9,C 0,C 1) -179.84 -0.000160 0.22 -179.62 114. D(H 22,C 9,C 0,H 10) 179.51 -0.000004 0.06 179.57 115. D(H 22,C 9,C 0,C 1) 0.42 -0.000149 0.21 0.64 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.350 %) Internal coordinates : 0.000 s ( 0.350 %) B/P matrices and projection : 0.001 s (19.577 %) Hessian update/contruction : 0.000 s ( 4.864 %) Making the step : 0.001 s (14.591 %) Converting the step to Cartesian: 0.000 s ( 1.452 %) Storing new data : 0.000 s ( 0.402 %) Checking convergence : 0.000 s ( 0.437 %) Final printing : 0.003 s (57.978 %) Total time : 0.006 s Time for energy+gradient : 5.263 s Time for complete geometry iter : 5.923 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.154369 -0.010415 -0.217698 C 1.774304 0.239901 -0.755473 C 0.715892 0.382569 0.350236 C -0.709354 0.759610 -0.130299 C -1.276314 -0.300496 -1.049718 C -2.397025 -1.009003 -0.771763 C -3.175875 -0.770543 0.444793 C -2.824308 0.208114 1.312903 C -1.626608 1.097188 1.095013 C 3.910558 -1.093228 -0.469487 H 3.552131 0.774483 0.455217 H 1.780417 1.177815 -1.359654 H 1.499085 -0.579321 -1.452974 H 0.660895 -0.561906 0.934695 H 1.048745 1.169036 1.065186 H -0.593379 1.683121 -0.743819 H -0.725730 -0.504324 -1.982207 H -2.743401 -1.783116 -1.475156 H -4.064912 -1.391509 0.637092 H -3.425081 0.388344 2.219667 H -1.982776 2.150083 1.030315 H -1.012648 1.083360 2.024634 H 3.546470 -1.899828 -1.128830 H 4.914548 -1.209933 -0.032672 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.960893 -0.019682 -0.411390 1 C 6.0000 0 12.011 3.352948 0.453346 -1.427637 2 C 6.0000 0 12.011 1.352840 0.722950 0.661849 3 C 6.0000 0 12.011 -1.340485 1.435456 -0.246230 4 C 6.0000 0 12.011 -2.411884 -0.567854 -1.983680 5 C 6.0000 0 12.011 -4.529721 -1.906739 -1.458420 6 C 6.0000 0 12.011 -6.001534 -1.456116 0.840537 7 C 6.0000 0 12.011 -5.337169 0.393278 2.481028 8 C 6.0000 0 12.011 -3.073843 2.073384 2.069274 9 C 6.0000 0 12.011 7.389884 -2.065901 -0.887202 10 H 1.0000 0 1.008 6.712554 1.463561 0.860235 11 H 1.0000 0 1.008 3.364500 2.225748 -2.569373 12 H 1.0000 0 1.008 2.832860 -1.094759 -2.745722 13 H 1.0000 0 1.008 1.248910 -1.061848 1.766317 14 H 1.0000 0 1.008 1.981841 2.209158 2.012910 15 H 1.0000 0 1.008 -1.121323 3.180637 -1.405615 16 H 1.0000 0 1.008 -1.371430 -0.953035 -3.745828 17 H 1.0000 0 1.008 -5.184276 -3.369602 -2.787641 18 H 1.0000 0 1.008 -7.681570 -2.629572 1.203929 19 H 1.0000 0 1.008 -6.472464 0.733865 4.194562 20 H 1.0000 0 1.008 -3.746905 4.063068 1.947013 21 H 1.0000 0 1.008 -1.913628 2.047254 3.826003 22 H 1.0000 0 1.008 6.701857 -3.590154 -2.133179 23 H 1.0000 0 1.008 9.287150 -2.286441 -0.061741 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502144870457 0.00000000 0.00000000 C 2 1 0 1.537263971060 112.98633731 0.00000000 C 3 2 1 1.550612923940 115.62649692 175.10843363 C 4 3 2 1.513472727845 111.23933549 61.52196046 C 5 4 3 1.354708246769 123.47619851 118.40268999 C 6 5 4 1.464061983149 121.69507444 1.70722891 C 7 6 5 1.354616226171 120.80512077 2.48323982 C 8 7 6 1.507452961291 122.66117024 359.67394207 C 1 2 3 1.344508352544 125.72387026 119.55612143 H 1 2 3 1.107743340984 115.42277098 300.58936504 H 2 1 3 1.115686315735 109.20350927 120.68919737 H 2 1 3 1.110574976457 109.24450042 236.61291203 H 3 2 1 1.112046985200 109.46654261 298.51711399 H 3 2 1 1.113766917671 108.75287452 54.01111948 H 4 3 2 1.114777366397 106.04355498 306.06555821 H 5 4 3 1.101918487493 117.15964917 299.41954185 H 6 5 4 1.101812061113 119.77080780 181.35966331 H 7 6 5 1.101346809246 118.86061541 181.56596719 H 8 7 6 1.102556125380 120.24715904 179.19922738 H 9 8 7 1.113387087751 108.17839215 119.55862990 H 9 8 7 1.114150953598 108.05333960 231.20309953 H 10 1 2 1.103583285992 120.99504860 0.63659283 H 10 1 2 1.101100794487 121.59371304 180.37902606 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.838642418639 0.00000000 0.00000000 C 2 1 0 2.905007900848 112.98633731 0.00000000 C 3 2 1 2.930233765965 115.62649692 175.10843363 C 4 3 2 2.860048966786 111.23933549 61.52196046 C 5 4 3 2.560027577758 123.47619851 118.40268999 C 6 5 4 2.766676191238 121.69507444 1.70722891 C 7 6 5 2.559853684028 120.80512077 2.48323982 C 8 7 6 2.848673256608 122.66117024 359.67394207 C 1 2 3 2.540752571077 125.72387026 119.55612143 H 1 2 3 2.093331541135 115.42277098 300.58936504 H 2 1 3 2.108341588103 109.20350927 120.68919737 H 2 1 3 2.098682556690 109.24450042 236.61291203 H 3 2 1 2.101464250082 109.46654261 298.51711399 H 3 2 1 2.104714451419 108.75287452 54.01111948 H 4 3 2 2.106623922784 106.04355498 306.06555821 H 5 4 3 2.082324163267 117.15964917 299.41954185 H 6 5 4 2.082123046555 119.77080780 181.35966331 H 7 6 5 2.081243847943 118.86061541 181.56596719 H 8 7 6 2.083529124245 120.24715904 179.19922738 H 9 8 7 2.103996676893 108.17839215 119.55862990 H 9 8 7 2.105440174148 108.05333960 231.20309953 H 10 1 2 2.085470176497 120.99504860 0.63659283 H 10 1 2 2.080778947424 121.59371304 180.37902606 ************************************************************ * 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 ... 4654 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11598 la=0 lb=0: 1547 shell pairs la=1 lb=0: 1756 shell pairs la=1 lb=1: 522 shell pairs la=2 lb=0: 500 shell pairs la=2 lb=1: 286 shell pairs la=2 lb=2: 43 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= 485.154572021522 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.131e-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 ... 104831 Total number of batches ... 1652 Average number of points per batch ... 63 Average number of grid points per atom ... 4368 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 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 -388.6189929669596381 0.00e+00 3.13e-04 1.69e-03 6.41e-03 0.700 0.2 2 -388.6191951351609646 -2.02e-04 2.94e-04 1.63e-03 5.04e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6193523596882073 -1.57e-04 2.33e-04 1.29e-03 3.70e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -388.6194642125618088 -1.12e-04 5.77e-04 3.18e-03 2.65e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -388.6197273614979508 -2.63e-04 4.95e-05 3.03e-04 7.03e-05 0.1 6 -388.6197276102192859 -2.49e-07 1.83e-05 1.26e-04 3.48e-05 0.1 7 -388.6197276166170127 -6.40e-09 1.19e-05 9.47e-05 5.41e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.61972765575371 Eh -10574.88041 eV Components: Nuclear Repulsion : 485.15457202152237 Eh 13201.72707 eV Electronic Energy : -873.77429967727608 Eh -23776.60747 eV One Electron Energy: -1484.51637893714314 Eh -40395.74435 eV Two Electron Energy: 610.74207925986707 Eh 16619.13688 eV Virial components: Potential Energy : -772.49291977082657 Eh -21020.60101 eV Kinetic Energy : 383.87319211507287 Eh 10445.72061 eV Virial Ratio : 2.01236485286854 DFT components: N(Alpha) : 37.000063906594 electrons N(Beta) : 37.000063906594 electrons N(Total) : 74.000127813188 electrons E(X) : -56.312904362187 Eh E(C) : -2.425151448272 Eh E(XC) : -58.738055810459 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.3977e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4743e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1918e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6530e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.4115e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1501e-04 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: 13.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023008400 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.642736055516 ------------------------- -------------------- ************************************************************ * 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 : 0.000342881 0.000004408 0.000001482 2 C : 0.000270496 0.000073142 -0.000156637 3 C : 0.000239126 0.000133775 0.000148971 4 C : -0.000021962 0.000214069 -0.000038311 5 C : -0.000175070 -0.000129056 -0.000361047 6 C : -0.000322926 -0.000309409 -0.000256744 7 C : -0.000396332 -0.000216974 0.000058306 8 C : -0.000359656 0.000035303 0.000293642 9 C : -0.000121187 0.000294087 0.000276984 10 C : 0.000343541 -0.000195251 -0.000039147 11 H : 0.000089600 0.000006430 0.000009259 12 H : 0.000085584 0.000058313 -0.000051403 13 H : 0.000099741 -0.000013234 -0.000042937 14 H : 0.000076750 -0.000028795 0.000066921 15 H : 0.000064047 0.000053127 0.000058629 16 H : -0.000003287 0.000103217 -0.000045241 17 H : -0.000045949 -0.000050404 -0.000145812 18 H : -0.000053023 -0.000086843 -0.000073809 19 H : -0.000090657 -0.000061432 0.000022737 20 H : -0.000079802 0.000009912 0.000093446 21 H : -0.000053668 0.000126499 0.000066130 22 H : -0.000022637 0.000068673 0.000119428 23 H : 0.000078286 -0.000056826 -0.000010923 24 H : 0.000056103 -0.000032731 0.000006077 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 ... 0.0013277390 RMS gradient ... 0.0001564755 MAX gradient ... 0.0003963317 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000370607 -0.000961508 -0.001017428 2 C : 0.000851729 0.001126328 0.001443484 3 C : 0.000024511 -0.000056514 -0.000635978 4 C : 0.000115044 -0.000008057 -0.001206530 5 C : 0.001630411 0.000632812 -0.000794730 6 C : -0.001065099 -0.000238478 0.000227155 7 C : -0.000460978 -0.001748016 -0.001363771 8 C : -0.000963169 0.001699069 0.002185134 9 C : 0.000494824 0.000294825 0.000975264 10 C : 0.001115368 -0.000733141 0.000120380 11 H : -0.000286984 0.000399519 0.000218954 12 H : -0.000022928 -0.000003349 -0.000108824 13 H : 0.000018838 -0.000134432 -0.000115526 14 H : 0.000069776 0.000054369 -0.000039834 15 H : -0.000071823 0.000301907 0.000011574 16 H : -0.000333547 -0.000219683 -0.000327973 17 H : -0.000115123 -0.000434988 0.000115532 18 H : 0.000095029 -0.000154882 -0.000032627 19 H : -0.000202235 0.000055988 -0.000053948 20 H : -0.000072938 -0.000055976 -0.000143321 21 H : 0.000278782 -0.000122326 0.000512109 22 H : -0.000208480 -0.000209473 0.000047672 23 H : -0.000547897 0.000180075 -0.000134155 24 H : 0.000027497 0.000335932 0.000117384 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0007424317 -0.0002473486 0.0005637696 Norm of the Cartesian gradient ... 0.0056335416 RMS gradient ... 0.0006639192 MAX gradient ... 0.0021851339 ------- TIMINGS ------- Total SCF gradient time .... 0.682 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.025 sec ( 3.7%) RI-J Coulomb gradient .... 0.141 sec ( 20.7%) XC gradient .... 0.470 sec ( 68.9%) 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 .... -388.642736056 Eh Current gradient norm .... 0.005633542 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 .... 0.985014927 Lowest eigenvalues of augmented Hessian: -0.000288275 0.007629327 0.011261436 0.011457795 0.016194866 Length of the computed step .... 0.175092887 The final length of the internal step .... 0.175092887 Converting the step to Cartesian space: Initial RMS(Int)= 0.0163274959 Transforming coordinates: Iter 0: RMS(Cart)= 0.0412245619 RMS(Int)= 0.0163214048 done Storing new coordinates .... done The predicted energy change is .... -0.000148556 Previously predicted energy change .... -0.000220737 Actually observed energy change .... -0.000301842 Ratio of predicted to observed change .... 1.367429218 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003018424 0.0000050000 NO RMS gradient 0.0004395956 0.0001000000 NO MAX gradient 0.0022836338 0.0003000000 NO RMS step 0.0163274959 0.0020000000 NO MAX step 0.0508027427 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0037 Max(Angles) 0.71 Max(Dihed) 2.91 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5021 -0.000174 -0.0019 1.5002 2. B(C 2,C 1) 1.5373 0.000147 0.0014 1.5386 3. B(C 3,C 2) 1.5506 0.000577 -0.0037 1.5469 4. B(C 4,C 3) 1.5135 0.000282 0.0010 1.5145 5. B(C 5,C 4) 1.3547 0.001482 -0.0020 1.3527 6. B(C 6,C 5) 1.4641 0.000407 -0.0031 1.4610 7. B(C 7,C 6) 1.3546 0.002284 -0.0024 1.3522 8. B(C 8,C 7) 1.5075 0.001049 -0.0014 1.5061 9. B(C 8,C 3) 1.5674 0.001928 -0.0036 1.5638 10. B(C 9,C 0) 1.3445 0.000501 -0.0014 1.3432 11. B(H 10,C 0) 1.1077 0.000309 -0.0006 1.1072 12. B(H 11,C 1) 1.1157 0.000052 -0.0004 1.1153 13. B(H 12,C 1) 1.1106 0.000174 -0.0004 1.1102 14. B(H 13,C 2) 1.1120 -0.000074 0.0001 1.1121 15. B(H 14,C 2) 1.1138 0.000199 -0.0005 1.1133 16. B(H 15,C 3) 1.1148 -0.000034 0.0003 1.1151 17. B(H 16,C 4) 1.1019 -0.000077 -0.0001 1.1018 18. B(H 17,C 5) 1.1018 0.000097 -0.0001 1.1017 19. B(H 18,C 6) 1.1013 0.000121 -0.0002 1.1011 20. B(H 19,C 7) 1.1026 -0.000085 0.0000 1.1026 21. B(H 20,C 8) 1.1134 -0.000227 0.0009 1.1142 22. B(H 21,C 8) 1.1142 -0.000076 0.0004 1.1145 23. B(H 22,C 9) 1.1036 0.000132 -0.0001 1.1034 24. B(H 23,C 9) 1.1011 0.000037 -0.0001 1.1010 25. A(C 9,C 0,H 10) 118.85 0.000109 -0.30 118.54 26. A(C 1,C 0,C 9) 125.72 0.000675 0.11 125.83 27. A(C 1,C 0,H 10) 115.42 -0.000784 0.19 115.62 28. A(C 2,C 1,H 12) 110.46 -0.000188 -0.12 110.34 29. A(C 2,C 1,H 11) 108.38 -0.000198 -0.36 108.01 30. A(C 0,C 1,H 11) 109.20 -0.000064 0.31 109.51 31. A(H 11,C 1,H 12) 106.34 0.000038 0.07 106.42 32. A(C 0,C 1,H 12) 109.24 -0.000448 0.33 109.58 33. A(C 0,C 1,C 2) 112.99 0.000819 -0.23 112.76 34. A(H 13,C 2,H 14) 106.09 0.000276 -0.02 106.07 35. A(C 3,C 2,H 14) 107.57 -0.000495 0.20 107.77 36. A(C 1,C 2,C 3) 115.63 0.000979 -0.29 115.34 37. A(C 1,C 2,H 14) 108.75 -0.000308 -0.19 108.56 38. A(C 3,C 2,H 13) 108.90 -0.000332 0.18 109.09 39. A(C 1,C 2,H 13) 109.47 -0.000170 0.13 109.60 40. A(C 2,C 3,C 4) 111.24 0.000474 -0.06 111.18 41. A(C 2,C 3,H 15) 106.04 -0.000050 0.35 106.40 42. A(C 8,C 3,H 15) 108.22 0.000249 -0.19 108.03 43. A(C 4,C 3,C 8) 113.99 0.000090 -0.04 113.95 44. A(C 2,C 3,C 8) 110.37 -0.000492 0.13 110.50 45. A(C 4,C 3,H 15) 106.55 -0.000276 -0.19 106.37 46. A(C 5,C 4,H 16) 119.36 -0.000257 0.46 119.82 47. A(C 3,C 4,H 16) 117.16 0.000493 -0.26 116.90 48. A(C 3,C 4,C 5) 123.48 -0.000236 -0.20 123.27 49. A(C 6,C 5,H 17) 118.53 -0.000191 0.07 118.60 50. A(C 4,C 5,H 17) 119.77 -0.000297 -0.11 119.66 51. A(C 4,C 5,C 6) 121.70 0.000488 0.04 121.73 52. A(C 5,C 6,H 18) 118.86 0.000012 -0.01 118.85 53. A(C 5,C 6,C 7) 120.81 0.000039 0.12 120.92 54. A(C 7,C 6,H 18) 120.33 -0.000050 -0.11 120.22 55. A(C 6,C 7,C 8) 122.66 -0.000654 -0.13 122.53 56. A(C 8,C 7,H 19) 117.09 0.000440 -0.09 117.00 57. A(C 6,C 7,H 19) 120.25 0.000214 0.22 120.47 58. A(C 3,C 8,C 7) 116.80 0.000323 -0.01 116.79 59. A(H 20,C 8,H 21) 103.68 0.000148 -0.11 103.57 60. A(C 7,C 8,H 21) 108.05 -0.000411 0.04 108.09 61. A(C 3,C 8,H 21) 109.09 0.000172 -0.29 108.80 62. A(C 7,C 8,H 20) 108.18 -0.000345 0.27 108.45 63. A(C 3,C 8,H 20) 110.21 0.000086 0.09 110.30 64. A(H 22,C 9,H 23) 117.41 0.000638 -0.71 116.70 65. A(C 0,C 9,H 23) 121.59 -0.000081 0.31 121.90 66. A(C 0,C 9,H 22) 121.00 -0.000557 0.40 121.40 67. D(C 2,C 1,C 0,C 9) 119.56 -0.000062 -0.18 119.38 68. D(H 11,C 1,C 0,H 10) 61.28 0.000160 -0.46 60.81 69. D(C 2,C 1,C 0,H 10) -59.41 -0.000082 -0.09 -59.50 70. D(H 11,C 1,C 0,C 9) -119.75 0.000180 -0.56 -120.31 71. D(H 12,C 1,C 0,C 9) -3.83 -0.000060 -0.11 -3.94 72. D(C 3,C 2,C 1,H 11) 53.95 -0.000112 -1.39 52.56 73. D(H 13,C 2,C 1,H 12) 61.23 0.000204 -1.07 60.16 74. D(C 3,C 2,C 1,C 0) 175.11 0.000197 -1.41 173.70 75. D(H 13,C 2,C 1,C 0) -61.48 0.000341 -1.25 -62.73 76. D(H 13,C 2,C 1,H 11) 177.36 0.000032 -1.23 176.13 77. D(C 3,C 2,C 1,H 12) -62.18 0.000060 -1.23 -63.41 78. D(C 4,C 3,C 2,H 14) -176.75 0.000055 -1.21 -177.96 79. D(C 8,C 3,C 2,C 1) -170.92 0.000276 -0.90 -171.82 80. D(C 4,C 3,C 2,C 1) 61.52 0.000174 -0.91 60.62 81. D(C 4,C 3,C 2,H 13) -62.18 -0.000048 -1.03 -63.22 82. D(C 8,C 3,C 2,H 14) -49.19 0.000156 -1.20 -50.39 83. D(C 8,C 3,C 2,H 13) 65.37 0.000053 -1.03 64.34 84. D(C 5,C 4,C 3,H 15) -126.46 0.000158 -1.90 -128.36 85. D(C 5,C 4,C 3,C 8) -7.16 0.000334 -2.28 -9.44 86. D(C 5,C 4,C 3,C 2) 118.40 0.000131 -2.18 116.22 87. D(H 16,C 4,C 3,C 8) 173.86 0.000337 -2.17 171.68 88. D(H 16,C 4,C 3,C 2) -60.58 0.000135 -2.07 -62.65 89. D(H 17,C 5,C 4,H 16) 0.32 -0.000021 -0.06 0.26 90. D(H 17,C 5,C 4,C 3) -178.64 -0.000025 0.05 -178.59 91. D(C 6,C 5,C 4,H 16) -179.33 -0.000066 0.09 -179.24 92. D(C 6,C 5,C 4,C 3) 1.71 -0.000070 0.20 1.91 93. D(H 18,C 6,C 5,H 17) 1.91 -0.000134 1.06 2.96 94. D(H 18,C 6,C 5,C 4) -178.43 -0.000089 0.91 -177.53 95. D(C 7,C 6,C 5,H 17) -177.17 -0.000193 1.37 -175.80 96. D(C 7,C 6,C 5,C 4) 2.48 -0.000148 1.22 3.71 97. D(C 8,C 7,C 6,C 5) -0.33 0.000089 -0.31 -0.64 98. D(H 19,C 7,C 6,H 18) 0.13 0.000070 -0.13 -0.00 99. D(H 19,C 7,C 6,C 5) 179.20 0.000130 -0.45 178.75 100. D(C 8,C 7,C 6,H 18) -179.40 0.000029 0.01 -179.39 101. D(H 21,C 8,C 7,C 6) -128.80 0.000065 -1.47 -130.27 102. D(H 20,C 8,C 7,H 19) -59.98 0.000219 -1.35 -61.33 103. D(C 3,C 8,C 7,H 19) 175.04 0.000152 -1.70 173.35 104. D(C 3,C 8,C 7,C 6) -5.42 0.000191 -1.83 -7.25 105. D(H 20,C 8,C 3,H 15) 3.02 -0.000301 2.08 5.10 106. D(H 20,C 8,C 3,C 4) -115.33 -0.000181 2.47 -112.86 107. D(H 20,C 8,C 3,C 2) 118.65 -0.000486 2.47 121.12 108. D(H 20,C 8,C 7,C 6) 119.56 0.000258 -1.49 118.07 109. D(C 7,C 8,C 3,H 15) 126.96 -0.000447 2.53 129.49 110. D(C 7,C 8,C 3,C 4) 8.62 -0.000326 2.91 11.53 111. D(C 7,C 8,C 3,C 2) -117.41 -0.000632 2.91 -114.49 112. D(H 23,C 9,C 0,H 10) -0.69 -0.000055 0.14 -0.55 113. D(H 23,C 9,C 0,C 1) -179.62 -0.000067 0.23 -179.39 114. D(H 22,C 9,C 0,H 10) 179.57 -0.000032 0.09 179.66 115. D(H 22,C 9,C 0,C 1) 0.64 -0.000044 0.18 0.82 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.723 %) Internal coordinates : 0.000 s ( 0.937 %) B/P matrices and projection : 0.002 s (29.645 %) Hessian update/contruction : 0.000 s ( 3.913 %) Making the step : 0.001 s (10.950 %) Converting the step to Cartesian: 0.000 s ( 1.184 %) Storing new data : 0.000 s ( 0.280 %) Checking convergence : 0.000 s ( 0.378 %) Final printing : 0.003 s (51.973 %) Total time : 0.006 s Time for energy+gradient : 4.961 s Time for complete geometry iter : 5.599 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.140223 -0.016027 -0.219517 C 1.760472 0.220619 -0.758963 C 0.706660 0.379943 0.350762 C -0.708283 0.777030 -0.131997 C -1.280838 -0.266506 -1.068292 C -2.385522 -0.992937 -0.782123 C -3.139703 -0.789926 0.452737 C -2.798601 0.188026 1.322192 C -1.629927 1.108397 1.086908 C 3.898612 -1.100703 -0.448393 H 3.540421 0.780292 0.437404 H 1.755925 1.150242 -1.375205 H 1.480301 -0.609410 -1.440975 H 0.639402 -0.561271 0.939351 H 1.055580 1.163184 1.060842 H -0.585494 1.706772 -0.735192 H -0.742917 -0.436516 -2.014755 H -2.737959 -1.754006 -1.496503 H -4.008009 -1.435392 0.657285 H -3.385042 0.348287 2.242024 H -2.012057 2.152263 1.010348 H -1.009756 1.124391 2.012834 H 3.544130 -1.924877 -1.090779 H 4.902383 -1.211872 -0.009989 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.934162 -0.030286 -0.414827 1 C 6.0000 0 12.011 3.326809 0.416910 -1.434232 2 C 6.0000 0 12.011 1.335394 0.717988 0.662845 3 C 6.0000 0 12.011 -1.338461 1.468374 -0.249439 4 C 6.0000 0 12.011 -2.420433 -0.503624 -2.018780 5 C 6.0000 0 12.011 -4.507983 -1.876379 -1.477999 6 C 6.0000 0 12.011 -5.933178 -1.492743 0.855548 7 C 6.0000 0 12.011 -5.288590 0.355318 2.498580 8 C 6.0000 0 12.011 -3.080117 2.094567 2.053959 9 C 6.0000 0 12.011 7.367310 -2.080027 -0.847340 10 H 1.0000 0 1.008 6.690425 1.474538 0.826574 11 H 1.0000 0 1.008 3.318218 2.173642 -2.598761 12 H 1.0000 0 1.008 2.797364 -1.151618 -2.723048 13 H 1.0000 0 1.008 1.208295 -1.060648 1.775116 14 H 1.0000 0 1.008 1.994756 2.198099 2.004700 15 H 1.0000 0 1.008 -1.106423 3.225331 -1.389312 16 H 1.0000 0 1.008 -1.403910 -0.824895 -3.807335 17 H 1.0000 0 1.008 -5.173992 -3.314591 -2.827981 18 H 1.0000 0 1.008 -7.574039 -2.712498 1.242088 19 H 1.0000 0 1.008 -6.396802 0.658166 4.236811 20 H 1.0000 0 1.008 -3.802237 4.067187 1.909281 21 H 1.0000 0 1.008 -1.908162 2.124791 3.803704 22 H 1.0000 0 1.008 6.697436 -3.637491 -2.061273 23 H 1.0000 0 1.008 9.264162 -2.290107 -0.018877 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.500239134689 0.00000000 0.00000000 C 2 1 0 1.538633326323 112.76110553 0.00000000 C 3 2 1 1.546867881459 115.33940645 173.70533232 C 4 3 2 1.514409121322 111.21640009 60.63085222 C 5 4 3 1.352745794772 123.22895652 116.24191848 C 6 5 4 1.461123290010 121.71454473 1.92378496 C 7 6 5 1.352291253774 120.90846921 3.69921079 C 8 7 6 1.506067548158 122.49530535 359.36037725 C 1 2 3 1.343153400194 125.83110837 119.37814389 H 1 2 3 1.107170374627 115.61520981 300.50747673 H 2 1 3 1.115335587288 109.50526668 120.30312902 H 2 1 3 1.110218418271 109.57536143 236.67966381 H 3 2 1 1.112134504469 109.60276743 297.26726165 H 3 2 1 1.113294347892 108.55498820 52.70233251 H 4 3 2 1.115051960089 106.38798435 305.21491720 H 5 4 3 1.101840860468 116.92464994 297.35824016 H 6 5 4 1.101715361914 119.67166356 181.41568079 H 7 6 5 1.101100588966 118.85465251 182.46637599 H 8 7 6 1.102582111543 120.48652981 178.74912089 H 9 8 7 1.114244048668 108.48899212 118.07483668 H 9 8 7 1.114543103079 108.10535390 229.75560471 H 10 1 2 1.103440388960 121.39868114 0.82049093 H 10 1 2 1.100959823668 121.90271264 180.61229707 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.835041099953 0.00000000 0.00000000 C 2 1 0 2.907595607274 112.76110553 0.00000000 C 3 2 1 2.923156661317 115.33940645 173.70533232 C 4 3 2 2.861818494011 111.21640009 60.63085222 C 5 4 3 2.556319080933 123.22895652 116.24191848 C 6 5 4 2.761122866013 121.71454473 1.92378496 C 7 6 5 2.555460122930 120.90846921 3.69921079 C 8 7 6 2.846055205204 122.49530535 359.36037725 C 1 2 3 2.538192082212 125.83110837 119.37814389 H 1 2 3 2.092248791636 115.61520981 300.50747673 H 2 1 3 2.107678807391 109.50526668 120.30312902 H 2 1 3 2.098008759368 109.57536143 236.67966381 H 3 2 1 2.101629637531 109.60276743 297.26726165 H 3 2 1 2.103821423959 108.55498820 52.70233251 H 4 3 2 2.107142829660 106.38798435 305.21491720 H 5 4 3 2.082177469449 116.92464994 297.35824016 H 6 5 4 2.081940311551 119.67166356 181.41568079 H 7 6 5 2.080778559045 118.85465251 182.46637599 H 8 7 6 2.083578230977 120.48652981 178.74912089 H 9 8 7 2.105616098333 108.48899212 118.07483668 H 9 8 7 2.106181229270 108.10535390 229.75560471 H 10 1 2 2.085200140242 121.39868114 0.82049093 H 10 1 2 2.080512551183 121.90271264 180.61229707 ************************************************************ * 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 ... 4658 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11611 la=0 lb=0: 1546 shell pairs la=1 lb=0: 1759 shell pairs la=1 lb=1: 523 shell pairs la=2 lb=0: 500 shell pairs la=2 lb=1: 287 shell pairs la=2 lb=2: 43 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= 486.055684008073 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.157e-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 ... 104815 Total number of batches ... 1650 Average number of points per batch ... 63 Average number of grid points per atom ... 4367 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: 27.6 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 -388.6182125610317257 0.00e+00 4.61e-04 2.65e-03 1.01e-02 0.700 0.1 2 -388.6186717201606484 -4.59e-04 4.37e-04 2.54e-03 7.80e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6190321256789844 -3.60e-04 3.48e-04 2.00e-03 5.66e-03 0.700 0.1 4 -388.6192894409866199 -2.57e-04 8.65e-04 4.93e-03 4.02e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6198934780217655 -6.04e-04 3.87e-05 2.64e-04 1.13e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6198939796237823 -5.02e-07 3.72e-05 2.71e-04 5.85e-05 0.1 7 -388.6198940731031257 -9.35e-08 1.72e-05 1.22e-04 3.49e-05 0.1 8 -388.6198940789042240 -5.80e-09 1.35e-05 8.55e-05 4.88e-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 : -388.61989411115809 Eh -10574.88494 eV Components: Nuclear Repulsion : 486.05568400807311 Eh 13226.24757 eV Electronic Energy : -874.67557811923120 Eh -23801.13251 eV One Electron Energy: -1486.31579915098155 Eh -40444.70906 eV Two Electron Energy: 611.64022103175034 Eh 16643.57656 eV Virial components: Potential Energy : -772.52768298582259 Eh -21021.54697 eV Kinetic Energy : 383.90778887466450 Eh 10446.66203 eV Virial Ratio : 2.01227405479401 DFT components: N(Alpha) : 37.000062814048 electrons N(Beta) : 37.000062814048 electrons N(Total) : 74.000125628096 electrons E(X) : -56.320914165248 Eh E(C) : -2.425850534819 Eh E(XC) : -58.746764700067 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.8011e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.5515e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3509e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1347e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.8795e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0538e-04 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: 13.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023074435 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.642968546534 ------------------------- -------------------- ************************************************************ * 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 : 0.000344499 0.000003393 0.000000971 2 C : 0.000272889 0.000067948 -0.000158101 3 C : 0.000244174 0.000134547 0.000149008 4 C : -0.000023641 0.000219088 -0.000038685 5 C : -0.000177633 -0.000118338 -0.000365492 6 C : -0.000328076 -0.000307626 -0.000258825 7 C : -0.000396765 -0.000224348 0.000061118 8 C : -0.000360211 0.000029056 0.000297820 9 C : -0.000124705 0.000296578 0.000275984 10 C : 0.000344729 -0.000195954 -0.000035953 11 H : 0.000090110 0.000006408 0.000008825 12 H : 0.000086706 0.000056406 -0.000052119 13 H : 0.000100528 -0.000015655 -0.000043029 14 H : 0.000078670 -0.000029152 0.000067453 15 H : 0.000065468 0.000053160 0.000058921 16 H : -0.000003751 0.000104999 -0.000044445 17 H : -0.000046079 -0.000045541 -0.000148342 18 H : -0.000054174 -0.000086438 -0.000075177 19 H : -0.000089408 -0.000064094 0.000023893 20 H : -0.000079423 0.000007709 0.000095317 21 H : -0.000054736 0.000126863 0.000065623 22 H : -0.000023182 0.000070611 0.000118667 23 H : 0.000077786 -0.000056980 -0.000009996 24 H : 0.000056223 -0.000032640 0.000006565 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 ... 0.0013365035 RMS gradient ... 0.0001575084 MAX gradient ... 0.0003967648 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000902541 -0.001347177 -0.000939212 2 C : 0.002145900 0.000899348 0.000432696 3 C : -0.001499460 0.000210597 0.000000885 4 C : 0.001416839 -0.000327727 0.000240269 5 C : -0.000312472 -0.001139195 -0.000868450 6 C : -0.000679630 0.001238895 0.002007018 7 C : 0.001649943 -0.000126255 -0.001500566 8 C : -0.001606900 -0.000151767 0.000320436 9 C : -0.000107809 -0.000756729 -0.000435782 10 C : -0.000180228 0.001481668 0.000705142 11 H : -0.000003289 -0.000096370 0.000014410 12 H : -0.000538284 -0.000070764 0.000153803 13 H : -0.000352048 0.000023809 0.000033582 14 H : 0.000102893 0.000070561 0.000185837 15 H : 0.000181571 0.000010006 -0.000325809 16 H : -0.000961308 0.000011498 -0.000620526 17 H : 0.000310919 0.000015585 0.000226715 18 H : 0.000243463 0.000070407 -0.000140435 19 H : -0.000007202 0.000205053 0.000031303 20 H : 0.000079347 0.000245669 -0.000039602 21 H : 0.000682341 0.000375493 0.000596493 22 H : 0.000156716 -0.000375703 0.000135707 23 H : 0.000286187 -0.000074721 0.000075489 24 H : -0.000104945 -0.000392182 -0.000289400 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0005631692 -0.0001143621 0.0004032213 Norm of the Cartesian gradient ... 0.0060608026 RMS gradient ... 0.0007142724 MAX gradient ... 0.0021458995 ------- TIMINGS ------- Total SCF gradient time .... 0.779 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.046 sec ( 5.9%) RI-J Coulomb gradient .... 0.204 sec ( 26.2%) XC gradient .... 0.483 sec ( 62.0%) 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 .... -388.642968547 Eh Current gradient norm .... 0.006060803 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 .... 0.903711009 Lowest eigenvalues of augmented Hessian: -0.000616944 0.002452223 0.011110756 0.011417915 0.016419730 Length of the computed step .... 0.473760946 The final length of the internal step .... 0.473760946 Converting the step to Cartesian space: Initial RMS(Int)= 0.0441784360 Transforming coordinates: Iter 0: RMS(Cart)= 0.1119493589 RMS(Int)= 0.5834486175 Iter 5: RMS(Cart)= 0.0000003268 RMS(Int)= 0.0000001796 done Storing new coordinates .... done The predicted energy change is .... -0.000377708 Previously predicted energy change .... -0.000148556 Actually observed energy change .... -0.000232491 Ratio of predicted to observed change .... 1.565001668 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002324910 0.0000050000 NO RMS gradient 0.0003693186 0.0001000000 NO MAX gradient 0.0014558026 0.0003000000 NO RMS step 0.0441784360 0.0020000000 NO MAX step 0.1426504643 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0079 Max(Angles) 1.24 Max(Dihed) 8.17 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) 1.5002 -0.000917 -0.0023 1.4980 2. B(C 2,C 1) 1.5386 0.000061 0.0024 1.5410 3. B(C 3,C 2) 1.5469 -0.000955 -0.0055 1.5414 4. B(C 4,C 3) 1.5144 -0.000044 0.0017 1.5161 5. B(C 5,C 4) 1.3527 -0.000656 -0.0033 1.3495 6. B(C 6,C 5) 1.4611 -0.001456 -0.0036 1.4575 7. B(C 7,C 6) 1.3523 -0.000341 -0.0042 1.3481 8. B(C 8,C 7) 1.5061 0.000200 -0.0030 1.5031 9. B(C 8,C 3) 1.5636 0.000128 -0.0079 1.5557 10. B(C 9,C 0) 1.3432 -0.000895 -0.0020 1.3412 11. B(H 10,C 0) 1.1072 -0.000065 -0.0011 1.1061 12. B(H 11,C 1) 1.1153 -0.000145 -0.0005 1.1149 13. B(H 12,C 1) 1.1102 0.000055 -0.0008 1.1094 14. B(H 13,C 2) 1.1121 0.000030 0.0002 1.1123 15. B(H 14,C 2) 1.1133 -0.000144 -0.0007 1.1126 16. B(H 15,C 3) 1.1151 0.000241 0.0001 1.1151 17. B(H 16,C 4) 1.1018 -0.000047 -0.0001 1.1017 18. B(H 17,C 5) 1.1017 -0.000037 -0.0002 1.1015 19. B(H 18,C 6) 1.1011 -0.000110 -0.0004 1.1007 20. B(H 19,C 7) 1.1026 -0.000038 0.0001 1.1027 21. B(H 20,C 8) 1.1142 0.000083 0.0018 1.1160 22. B(H 21,C 8) 1.1145 0.000191 0.0004 1.1150 23. B(H 22,C 9) 1.1034 -0.000079 -0.0002 1.1032 24. B(H 23,C 9) 1.1010 -0.000170 -0.0001 1.1009 25. A(C 9,C 0,H 10) 118.54 -0.000487 -0.48 118.06 26. A(C 1,C 0,C 9) 125.83 0.000869 0.03 125.86 27. A(C 1,C 0,H 10) 115.62 -0.000383 0.45 116.07 28. A(C 2,C 1,H 12) 110.34 -0.000321 -0.12 110.22 29. A(C 2,C 1,H 11) 108.02 -0.000468 -0.52 107.50 30. A(C 0,C 1,H 11) 109.51 0.000477 0.39 109.90 31. A(H 11,C 1,H 12) 106.42 0.000035 0.18 106.60 32. A(C 0,C 1,H 12) 109.58 0.000144 0.56 110.14 33. A(C 0,C 1,C 2) 112.76 0.000128 -0.48 112.28 34. A(H 13,C 2,H 14) 106.07 0.000093 -0.07 106.00 35. A(C 3,C 2,H 14) 107.77 0.000068 0.40 108.17 36. A(C 1,C 2,C 3) 115.34 -0.000155 -0.52 114.82 37. A(C 1,C 2,H 14) 108.55 -0.000349 -0.19 108.36 38. A(C 3,C 2,H 13) 109.09 0.000080 0.27 109.36 39. A(C 1,C 2,H 13) 109.60 0.000275 0.13 109.74 40. A(C 2,C 3,C 4) 111.22 0.000530 -0.26 110.96 41. A(C 2,C 3,H 15) 106.39 0.000285 0.56 106.95 42. A(C 8,C 3,H 15) 108.05 0.000008 -0.26 107.79 43. A(C 4,C 3,C 8) 113.90 0.000078 -0.22 113.67 44. A(C 2,C 3,C 8) 110.50 -0.000518 0.36 110.87 45. A(C 4,C 3,H 15) 106.36 -0.000373 -0.16 106.21 46. A(C 5,C 4,H 16) 119.84 0.000606 0.83 120.66 47. A(C 3,C 4,H 16) 116.92 0.000044 -0.43 116.49 48. A(C 3,C 4,C 5) 123.23 -0.000651 -0.39 122.84 49. A(C 6,C 5,H 17) 118.61 -0.000072 0.16 118.77 50. A(C 4,C 5,H 17) 119.67 -0.000652 -0.06 119.62 51. A(C 4,C 5,C 6) 121.71 0.000723 -0.10 121.61 52. A(C 5,C 6,H 18) 118.85 -0.000118 0.01 118.86 53. A(C 5,C 6,C 7) 120.91 0.000524 0.10 121.01 54. A(C 7,C 6,H 18) 120.23 -0.000405 -0.12 120.11 55. A(C 6,C 7,C 8) 122.50 -0.000783 -0.20 122.30 56. A(C 8,C 7,H 19) 117.02 0.000146 -0.15 116.87 57. A(C 6,C 7,H 19) 120.49 0.000637 0.34 120.83 58. A(C 3,C 8,C 7) 116.72 0.000160 -0.27 116.45 59. A(H 20,C 8,H 21) 103.56 0.000256 -0.28 103.28 60. A(C 7,C 8,H 21) 108.11 -0.000325 0.24 108.35 61. A(C 3,C 8,H 21) 108.82 -0.000055 -0.46 108.36 62. A(C 7,C 8,H 20) 108.49 0.000002 0.53 109.02 63. A(C 3,C 8,H 20) 110.31 -0.000029 0.22 110.53 64. A(H 22,C 9,H 23) 116.70 -0.000532 -1.24 115.45 65. A(C 0,C 9,H 23) 121.90 0.000444 0.49 122.39 66. A(C 0,C 9,H 22) 121.40 0.000088 0.75 122.15 67. D(C 2,C 1,C 0,C 9) 119.38 0.000041 -0.61 118.77 68. D(H 11,C 1,C 0,H 10) 60.81 -0.000075 -1.15 59.66 69. D(C 2,C 1,C 0,H 10) -59.49 0.000104 -0.44 -59.93 70. D(H 11,C 1,C 0,C 9) -120.32 -0.000138 -1.32 -121.64 71. D(H 12,C 1,C 0,C 9) -3.94 0.000260 -0.54 -4.48 72. D(C 3,C 2,C 1,H 11) 52.55 -0.000306 -2.69 49.86 73. D(H 13,C 2,C 1,H 12) 60.16 0.000305 -2.48 57.68 74. D(C 3,C 2,C 1,C 0) 173.71 0.000052 -2.87 170.84 75. D(H 13,C 2,C 1,C 0) -62.73 0.000265 -2.78 -65.51 76. D(H 13,C 2,C 1,H 11) 176.12 -0.000094 -2.60 173.51 77. D(C 3,C 2,C 1,H 12) -63.40 0.000093 -2.57 -65.97 78. D(C 4,C 3,C 2,H 14) -177.94 -0.000214 -2.54 -180.48 79. D(C 8,C 3,C 2,C 1) -171.84 0.000397 -2.46 -174.30 80. D(C 4,C 3,C 2,C 1) 60.63 0.000288 -2.25 58.38 81. D(C 4,C 3,C 2,H 13) -63.20 -0.000028 -2.27 -65.47 82. D(C 8,C 3,C 2,H 14) -50.41 -0.000105 -2.74 -53.15 83. D(C 8,C 3,C 2,H 13) 64.33 0.000081 -2.48 61.85 84. D(C 5,C 4,C 3,H 15) -128.33 0.000469 -5.57 -133.90 85. D(C 5,C 4,C 3,C 8) -9.42 0.000274 -6.11 -15.53 86. D(C 5,C 4,C 3,C 2) 116.24 0.000072 -6.00 110.24 87. D(H 16,C 4,C 3,C 8) 171.70 0.000281 -5.57 166.13 88. D(H 16,C 4,C 3,C 2) -62.64 0.000080 -5.46 -68.10 89. D(H 17,C 5,C 4,H 16) 0.27 -0.000068 -0.11 0.16 90. D(H 17,C 5,C 4,C 3) -178.58 -0.000054 0.44 -178.15 91. D(C 6,C 5,C 4,H 16) -179.22 -0.000078 0.04 -179.19 92. D(C 6,C 5,C 4,C 3) 1.92 -0.000064 0.58 2.51 93. D(H 18,C 6,C 5,H 17) 2.97 -0.000080 2.52 5.49 94. D(H 18,C 6,C 5,C 4) -177.53 -0.000073 2.37 -175.17 95. D(C 7,C 6,C 5,H 17) -175.80 -0.000105 3.29 -172.51 96. D(C 7,C 6,C 5,C 4) 3.70 -0.000098 3.13 6.83 97. D(C 8,C 7,C 6,C 5) -0.64 0.000053 -0.58 -1.22 98. D(H 19,C 7,C 6,H 18) -0.00 0.000038 -0.39 -0.39 99. D(H 19,C 7,C 6,C 5) 178.75 0.000067 -1.17 177.58 100. D(C 8,C 7,C 6,H 18) -179.39 0.000024 0.20 -179.19 101. D(H 21,C 8,C 7,C 6) -130.24 0.000381 -4.54 -134.78 102. D(H 20,C 8,C 7,H 19) -61.33 0.000225 -4.01 -65.35 103. D(C 3,C 8,C 7,H 19) 173.35 0.000141 -4.57 168.78 104. D(C 3,C 8,C 7,C 6) -7.24 0.000158 -5.15 -12.39 105. D(H 20,C 8,C 3,H 15) 5.10 -0.000771 6.74 11.84 106. D(H 20,C 8,C 3,C 4) -112.84 -0.000357 7.24 -105.60 107. D(H 20,C 8,C 3,C 2) 121.12 -0.000707 7.46 128.58 108. D(H 20,C 8,C 7,C 6) 118.07 0.000242 -4.59 113.49 109. D(C 7,C 8,C 3,H 15) 129.50 -0.000667 7.46 136.96 110. D(C 7,C 8,C 3,C 4) 11.56 -0.000253 7.95 19.51 111. D(C 7,C 8,C 3,C 2) -114.48 -0.000603 8.17 -106.31 112. D(H 23,C 9,C 0,H 10) -0.55 -0.000039 0.27 -0.27 113. D(H 23,C 9,C 0,C 1) -179.39 0.000024 0.44 -178.95 114. D(H 22,C 9,C 0,H 10) 179.66 -0.000022 0.16 179.82 115. D(H 22,C 9,C 0,C 1) 0.82 0.000040 0.32 1.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.327 %) Internal coordinates : 0.000 s ( 0.368 %) B/P matrices and projection : 0.001 s (16.936 %) Hessian update/contruction : 0.000 s ( 4.658 %) Making the step : 0.001 s (13.830 %) Converting the step to Cartesian: 0.000 s ( 1.736 %) Storing new data : 0.000 s ( 0.409 %) Checking convergence : 0.000 s ( 0.429 %) Final printing : 0.003 s (61.287 %) Total time : 0.005 s Time for energy+gradient : 5.002 s Time for complete geometry iter : 5.601 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.104932 -0.036919 -0.220377 C 1.726356 0.180354 -0.764695 C 0.682972 0.382903 0.351099 C -0.708905 0.829674 -0.137821 C -1.291746 -0.173907 -1.112847 C -2.347372 -0.957536 -0.807643 C -3.033421 -0.847713 0.474265 C -2.722514 0.133273 1.345762 C -1.645518 1.142851 1.063506 C 3.856224 -1.133562 -0.398574 H 3.517623 0.781544 0.398652 H 1.711408 1.091375 -1.407175 H 1.433536 -0.670289 -1.413829 H 0.582493 -0.551767 0.945672 H 1.067465 1.154121 1.054778 H -0.563032 1.774012 -0.712631 H -0.791507 -0.258618 -2.090820 H -2.711672 -1.691904 -1.543366 H -3.837544 -1.561483 0.709746 H -3.269054 0.239047 2.297641 H -2.110506 2.150636 0.946678 H -1.019276 1.254496 1.979199 H 3.510075 -1.990919 -1.000363 H 4.858985 -1.239667 0.043142 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.867470 -0.069768 -0.416452 1 C 6.0000 0 12.011 3.262340 0.340820 -1.445064 2 C 6.0000 0 12.011 1.290630 0.723582 0.663482 3 C 6.0000 0 12.011 -1.339636 1.567856 -0.260444 4 C 6.0000 0 12.011 -2.441047 -0.328637 -2.102976 5 C 6.0000 0 12.011 -4.435891 -1.809480 -1.526224 6 C 6.0000 0 12.011 -5.732334 -1.601945 0.896230 7 C 6.0000 0 12.011 -5.144805 0.251850 2.543122 8 C 6.0000 0 12.011 -3.109579 2.159676 2.009735 9 C 6.0000 0 12.011 7.287207 -2.142122 -0.753195 10 H 1.0000 0 1.008 6.647345 1.476905 0.753343 11 H 1.0000 0 1.008 3.234092 2.062400 -2.659175 12 H 1.0000 0 1.008 2.708990 -1.266663 -2.671749 13 H 1.0000 0 1.008 1.100752 -1.042688 1.787062 14 H 1.0000 0 1.008 2.017216 2.180973 1.993242 15 H 1.0000 0 1.008 -1.063976 3.352397 -1.346677 16 H 1.0000 0 1.008 -1.495731 -0.488718 -3.951077 17 H 1.0000 0 1.008 -5.124317 -3.197236 -2.916540 18 H 1.0000 0 1.008 -7.251907 -2.950776 1.341226 19 H 1.0000 0 1.008 -6.177618 0.451733 4.341912 20 H 1.0000 0 1.008 -3.988279 4.064114 1.788962 21 H 1.0000 0 1.008 -1.926152 2.370655 3.740145 22 H 1.0000 0 1.008 6.633081 -3.762292 -1.890412 23 H 1.0000 0 1.008 9.182152 -2.342631 0.081527 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.497985345172 0.00000000 0.00000000 C 2 1 0 1.540997414962 112.27618622 0.00000000 C 3 2 1 1.541417618311 114.82358221 170.83961544 C 4 3 2 1.515768702529 111.05991634 58.44021533 C 5 4 3 1.349655305148 122.66372693 110.28053248 C 6 5 4 1.458084338989 121.53972613 2.52571248 C 7 6 5 1.348519182580 120.96330112 6.80437932 C 8 7 6 1.502942400314 122.17450272 358.77931560 C 1 2 3 1.341200743388 125.86160160 118.76439196 H 1 2 3 1.106071629179 116.06607370 300.06479945 H 2 1 3 1.114882393497 109.89272548 119.59700437 H 2 1 3 1.109374782261 110.13981566 236.75641736 H 3 2 1 1.112304229434 109.74055597 294.48742408 H 3 2 1 1.112553662710 108.36599904 49.80798373 H 4 3 2 1.115105720969 106.90802137 302.97283840 H 5 4 3 1.101747071376 116.57115265 291.91121628 H 6 5 4 1.101499297219 119.65206534 181.84782993 H 7 6 5 1.100697116600 118.88044221 184.81202595 H 8 7 6 1.102709504983 120.88878791 177.58392891 H 9 8 7 1.116016466335 109.12812499 113.48622085 H 9 8 7 1.114961609468 108.39186910 225.28743596 H 10 1 2 1.103191294061 122.15188231 1.14175463 H 10 1 2 1.100864219168 122.39433175 181.05039840 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.830782055002 0.00000000 0.00000000 C 2 1 0 2.912063087359 112.27618622 0.00000000 C 3 2 1 2.912857156610 114.82358221 170.83961544 C 4 3 2 2.864387730148 111.05991634 58.44021533 C 5 4 3 2.550478901924 122.66372693 110.28053248 C 6 5 4 2.755380080849 121.53972613 2.52571248 C 7 6 5 2.548331941415 120.96330112 6.80437932 C 8 7 6 2.840149531651 122.17450272 358.77931560 C 1 2 3 2.534502095615 125.86160160 118.76439196 H 1 2 3 2.090172463648 116.06607370 300.06479945 H 2 1 3 2.106822395239 109.89272548 119.59700437 H 2 1 3 2.096414518352 110.13981566 236.75641736 H 3 2 1 2.101950371233 109.74055597 294.48742408 H 3 2 1 2.102421731813 108.36599904 49.80798373 H 4 3 2 2.107244423000 106.90802137 302.97283840 H 5 4 3 2.082000233750 116.57115265 291.91121628 H 6 5 4 2.081532008452 119.65206534 181.84782993 H 7 6 5 2.080016106771 118.88044221 184.81202595 H 8 7 6 2.083818969690 120.88878791 177.58392891 H 9 8 7 2.108965482320 109.12812499 113.48622085 H 9 8 7 2.106972091731 108.39186910 225.28743596 H 10 1 2 2.084729419102 122.15188231 1.14175463 H 10 1 2 2.080331884860 122.39433175 181.05039840 ************************************************************ * 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 ... 4672 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11651 la=0 lb=0: 1550 shell pairs la=1 lb=0: 1763 shell pairs la=1 lb=1: 524 shell pairs la=2 lb=0: 505 shell pairs la=2 lb=1: 287 shell pairs la=2 lb=2: 43 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.58 MB left = 4086.42 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= 488.175320394442 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.410e-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 ... 104803 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4367 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: 27.6 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 -388.6079009932961412 0.00e+00 1.29e-03 7.43e-03 3.12e-02 0.700 0.1 2 -388.6112784456130953 -3.38e-03 1.23e-03 7.15e-03 2.42e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6139320366144716 -2.65e-03 9.77e-04 5.60e-03 1.75e-02 0.700 0.1 4 -388.6158272341038469 -1.90e-03 2.42e-03 1.37e-02 1.25e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6202731586420782 -4.45e-03 1.02e-04 7.97e-04 3.31e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6202767282314312 -3.57e-06 9.71e-05 7.71e-04 1.57e-04 0.1 7 -388.6202775276536272 -7.99e-07 3.74e-05 2.35e-04 7.07e-05 0.1 8 -388.6202773673199431 1.60e-07 2.88e-05 1.89e-04 1.43e-04 0.1 9 -388.6202776323153216 -2.65e-07 1.47e-05 8.29e-05 2.41e-05 0.1 10 -388.6202776020078886 3.03e-08 9.47e-06 5.32e-05 3.00e-05 0.1 11 -388.6202776496659794 -4.77e-08 2.15e-06 1.87e-05 5.10e-06 0.1 12 -388.6202776517505413 -2.08e-09 1.33e-06 1.39e-05 1.38e-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 : -388.62027765394004 Eh -10574.89537 eV Components: Nuclear Repulsion : 488.17532039444160 Eh 13283.92581 eV Electronic Energy : -876.79559804838163 Eh -23858.82118 eV One Electron Energy: -1490.55133677399681 Eh -40559.96390 eV Two Electron Energy: 613.75573872561517 Eh 16701.14272 eV Virial components: Potential Energy : -772.57928129647985 Eh -21022.95103 eV Kinetic Energy : 383.95900364253981 Eh 10448.05566 eV Virial Ratio : 2.01214003049070 DFT components: N(Alpha) : 37.000060693150 electrons N(Beta) : 37.000060693150 electrons N(Total) : 74.000121386300 electrons E(X) : -56.333059294211 Eh E(C) : -2.427031790279 Eh E(XC) : -58.760091084490 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0846e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3926e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3253e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.3057e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3797e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8856e-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: 13.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023239621 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.643517274958 ------------------------- -------------------- ************************************************************ * 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 : 0.000348353 -0.000000690 0.000000142 2 C : 0.000282410 0.000057005 -0.000161092 3 C : 0.000256454 0.000139705 0.000148434 4 C : -0.000029106 0.000233339 -0.000039615 5 C : -0.000184279 -0.000089729 -0.000375460 6 C : -0.000339876 -0.000305099 -0.000263923 7 C : -0.000396929 -0.000246211 0.000069194 8 C : -0.000360239 0.000011783 0.000308699 9 C : -0.000136053 0.000303926 0.000271651 10 C : 0.000345814 -0.000200188 -0.000028674 11 H : 0.000091169 0.000005885 0.000008072 12 H : 0.000089307 0.000051754 -0.000053410 13 H : 0.000103528 -0.000020857 -0.000043478 14 H : 0.000083375 -0.000028157 0.000067986 15 H : 0.000069424 0.000054220 0.000059988 16 H : -0.000004906 0.000109871 -0.000042439 17 H : -0.000046874 -0.000032944 -0.000154572 18 H : -0.000056950 -0.000086011 -0.000078631 19 H : -0.000085784 -0.000071785 0.000026955 20 H : -0.000078410 0.000001579 0.000100458 21 H : -0.000058202 0.000126872 0.000063618 22 H : -0.000025100 0.000076703 0.000116349 23 H : 0.000076708 -0.000058056 -0.000007963 24 H : 0.000056166 -0.000032915 0.000007708 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 ... 0.0013609967 RMS gradient ... 0.0001603950 MAX gradient ... 0.0003969294 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001503274 -0.001290268 -0.000202889 2 C : 0.003598134 -0.000224103 -0.001734234 3 C : -0.003412432 0.001300986 0.000766950 4 C : 0.002931894 -0.001217477 0.002752720 5 C : -0.003464572 -0.004227060 -0.000445577 6 C : 0.000429422 0.003260937 0.003913771 7 C : 0.004311369 0.003161307 -0.000672166 8 C : -0.002041729 -0.003306775 -0.003589187 9 C : -0.001405790 -0.003085553 -0.002693223 10 C : -0.002494485 0.004983010 0.001162356 11 H : 0.000553029 -0.001012746 -0.000292295 12 H : -0.001276076 -0.000088600 0.000596373 13 H : -0.000814453 0.000355201 0.000319675 14 H : 0.000114125 0.000086491 0.000528608 15 H : 0.000601873 -0.000566394 -0.000726213 16 H : -0.001804504 0.000281842 -0.001154251 17 H : 0.001057573 0.000939744 0.000483720 18 H : 0.000448300 0.000470498 -0.000292419 19 H : 0.000319936 0.000439958 0.000152437 20 H : 0.000290802 0.000931084 0.000144428 21 H : 0.001470762 0.001411833 0.000984214 22 H : 0.000631064 -0.000422253 0.000361225 23 H : 0.001789059 -0.000506040 0.000507442 24 H : -0.000330028 -0.001675618 -0.000871465 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000093164 0.0003008388 0.0001166769 Norm of the Cartesian gradient ... 0.0156098251 RMS gradient ... 0.0018396355 MAX gradient ... 0.0049830102 ------- TIMINGS ------- Total SCF gradient time .... 0.766 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.034 sec ( 4.4%) RI-J Coulomb gradient .... 0.169 sec ( 22.1%) XC gradient .... 0.524 sec ( 68.5%) 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 .... -388.643517275 Eh Current gradient norm .... 0.015609825 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 .... 0.785779578 Lowest eigenvalues of augmented Hessian: -0.001093314 0.001301081 0.011159986 0.011418517 0.016826552 Length of the computed step .... 0.787124850 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000613 iter: 5 x= -0.002207 g= 161.121778 f(x)= 0.005011 The output lambda is .... -0.002207 (8 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0419627164 Transforming coordinates: Iter 0: RMS(Cart)= 0.1065843905 RMS(Int)= 0.0417802911 Iter 5: RMS(Cart)= 0.0000003125 RMS(Int)= 0.0000001822 done Storing new coordinates .... done The predicted energy change is .... -0.000572958 Previously predicted energy change .... -0.000377708 Actually observed energy change .... -0.000548728 Ratio of predicted to observed change .... 1.452783103 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005487284 0.0000050000 NO RMS gradient 0.0011132866 0.0001000000 NO MAX gradient 0.0049486322 0.0003000000 NO RMS step 0.0419627164 0.0020000000 NO MAX step 0.1390503780 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0074 Max(Angles) 0.71 Max(Dihed) 7.97 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) 1.4980 -0.001783 -0.0002 1.4978 2. B(C 2,C 1) 1.5410 -0.000034 0.0012 1.5422 3. B(C 3,C 2) 1.5414 -0.003232 -0.0022 1.5392 4. B(C 4,C 3) 1.5158 -0.000783 0.0008 1.5165 5. B(C 5,C 4) 1.3497 -0.004273 -0.0017 1.3479 6. B(C 6,C 5) 1.4581 -0.003689 -0.0004 1.4576 7. B(C 7,C 6) 1.3485 -0.004949 -0.0024 1.3461 8. B(C 8,C 7) 1.5029 -0.001655 -0.0025 1.5004 9. B(C 8,C 3) 1.5552 -0.002810 -0.0074 1.5477 10. B(C 9,C 0) 1.3412 -0.002974 -0.0008 1.3404 11. B(H 10,C 0) 1.1061 -0.000706 -0.0008 1.1052 12. B(H 11,C 1) 1.1149 -0.000400 -0.0002 1.1147 13. B(H 12,C 1) 1.1094 -0.000245 -0.0007 1.1087 14. B(H 13,C 2) 1.1123 0.000200 0.0001 1.1124 15. B(H 14,C 2) 1.1126 -0.000644 -0.0005 1.1121 16. B(H 15,C 3) 1.1151 0.000598 -0.0003 1.1148 17. B(H 16,C 4) 1.1017 -0.000020 0.0001 1.1018 18. B(H 17,C 5) 1.1015 -0.000266 -0.0002 1.1013 19. B(H 18,C 6) 1.1007 -0.000487 -0.0002 1.1005 20. B(H 19,C 7) 1.1027 0.000068 0.0002 1.1029 21. B(H 20,C 8) 1.1160 0.000560 0.0014 1.1174 22. B(H 21,C 8) 1.1150 0.000608 -0.0000 1.1149 23. B(H 22,C 9) 1.1032 -0.000445 -0.0002 1.1030 24. B(H 23,C 9) 1.1009 -0.000487 0.0001 1.1010 25. A(C 9,C 0,H 10) 118.06 -0.001394 -0.23 117.83 26. A(C 1,C 0,C 9) 125.86 0.000780 -0.16 125.70 27. A(C 1,C 0,H 10) 116.07 0.000610 0.39 116.46 28. A(C 2,C 1,H 12) 110.23 -0.000336 0.02 110.25 29. A(C 2,C 1,H 11) 107.50 -0.000787 -0.18 107.33 30. A(C 0,C 1,H 11) 109.89 0.001285 0.07 109.96 31. A(H 11,C 1,H 12) 106.61 0.000007 0.15 106.75 32. A(C 0,C 1,H 12) 110.14 0.001161 0.32 110.46 33. A(C 0,C 1,C 2) 112.28 -0.001297 -0.38 111.89 34. A(H 13,C 2,H 14) 106.00 -0.000353 -0.07 105.93 35. A(C 3,C 2,H 14) 108.17 0.001120 0.30 108.47 36. A(C 1,C 2,C 3) 114.82 -0.001891 -0.38 114.44 37. A(C 1,C 2,H 14) 108.37 -0.000381 0.07 108.44 38. A(C 3,C 2,H 13) 109.36 0.000717 0.10 109.47 39. A(C 1,C 2,H 13) 109.74 0.000882 -0.01 109.73 40. A(C 2,C 3,C 4) 111.06 0.000452 -0.31 110.75 41. A(C 2,C 3,H 15) 106.91 0.000588 0.29 107.19 42. A(C 8,C 3,H 15) 107.84 -0.000252 -0.08 107.76 43. A(C 4,C 3,C 8) 113.49 -0.000009 -0.42 113.08 44. A(C 2,C 3,C 8) 110.93 -0.000206 0.37 111.30 45. A(C 4,C 3,H 15) 106.23 -0.000571 0.18 106.41 46. A(C 5,C 4,H 16) 120.74 0.002030 0.54 121.28 47. A(C 3,C 4,H 16) 116.57 -0.001068 -0.16 116.41 48. A(C 3,C 4,C 5) 122.66 -0.000961 -0.38 122.28 49. A(C 6,C 5,H 17) 118.80 0.000322 0.14 118.94 50. A(C 4,C 5,H 17) 119.65 -0.001019 0.14 119.80 51. A(C 4,C 5,C 6) 121.54 0.000697 -0.28 121.25 52. A(C 5,C 6,H 18) 118.88 -0.000248 0.04 118.92 53. A(C 5,C 6,C 7) 120.96 0.001086 -0.08 120.89 54. A(C 7,C 6,H 18) 120.13 -0.000840 0.02 120.14 55. A(C 6,C 7,C 8) 122.17 -0.000515 -0.16 122.02 56. A(C 8,C 7,H 19) 116.93 -0.000720 -0.01 116.91 57. A(C 6,C 7,H 19) 120.89 0.001235 0.16 121.05 58. A(C 3,C 8,C 7) 116.19 -0.000265 -0.58 115.61 59. A(H 20,C 8,H 21) 103.27 0.000213 -0.19 103.08 60. A(C 7,C 8,H 21) 108.39 -0.000243 0.40 108.79 61. A(C 3,C 8,H 21) 108.44 -0.000219 -0.21 108.23 62. A(C 7,C 8,H 20) 109.13 0.000670 0.40 109.52 63. A(C 3,C 8,H 20) 110.60 -0.000116 0.21 110.82 64. A(H 22,C 9,H 23) 115.45 -0.002586 -0.71 114.75 65. A(C 0,C 9,H 23) 122.39 0.001265 0.22 122.62 66. A(C 0,C 9,H 22) 122.15 0.001321 0.48 122.63 67. D(C 2,C 1,C 0,C 9) 118.76 0.000259 -0.62 118.15 68. D(H 11,C 1,C 0,H 10) 59.66 -0.000511 -0.95 58.72 69. D(C 2,C 1,C 0,H 10) -59.94 0.000453 -0.52 -60.45 70. D(H 11,C 1,C 0,C 9) -121.64 -0.000705 -1.05 -122.69 71. D(H 12,C 1,C 0,C 9) -4.48 0.000762 -0.61 -5.09 72. D(C 3,C 2,C 1,H 11) 49.86 -0.000531 -1.66 48.20 73. D(H 13,C 2,C 1,H 12) 57.68 0.000336 -1.91 55.78 74. D(C 3,C 2,C 1,C 0) 170.84 -0.000255 -1.92 168.92 75. D(H 13,C 2,C 1,C 0) -65.51 0.000000 -2.07 -67.58 76. D(H 13,C 2,C 1,H 11) 173.51 -0.000275 -1.80 171.70 77. D(C 3,C 2,C 1,H 12) -65.97 0.000081 -1.76 -67.73 78. D(C 4,C 3,C 2,H 14) 179.58 -0.000623 -1.59 177.99 79. D(C 8,C 3,C 2,C 1) -174.36 0.000470 -2.15 -176.51 80. D(C 4,C 3,C 2,C 1) 58.44 0.000293 -1.66 56.78 81. D(C 4,C 3,C 2,H 13) -65.41 -0.000057 -1.45 -66.86 82. D(C 8,C 3,C 2,H 14) -53.22 -0.000446 -2.08 -55.30 83. D(C 8,C 3,C 2,H 13) 61.79 0.000120 -1.94 59.85 84. D(C 5,C 4,C 3,H 15) -133.83 0.000820 -5.51 -139.34 85. D(C 5,C 4,C 3,C 8) -15.50 0.000134 -5.71 -21.21 86. D(C 5,C 4,C 3,C 2) 110.28 0.000217 -5.78 104.50 87. D(H 16,C 4,C 3,C 8) 166.13 0.000069 -4.98 161.15 88. D(H 16,C 4,C 3,C 2) -68.09 0.000152 -5.06 -73.15 89. D(H 17,C 5,C 4,H 16) 0.15 -0.000072 -0.12 0.03 90. D(H 17,C 5,C 4,C 3) -178.15 -0.000088 0.63 -177.52 91. D(C 6,C 5,C 4,H 16) -179.17 -0.000032 -0.16 -179.33 92. D(C 6,C 5,C 4,C 3) 2.53 -0.000048 0.59 3.11 93. D(H 18,C 6,C 5,H 17) 5.48 0.000022 2.10 7.58 94. D(H 18,C 6,C 5,C 4) -175.19 -0.000027 2.13 -173.06 95. D(C 7,C 6,C 5,H 17) -172.52 0.000107 2.73 -169.79 96. D(C 7,C 6,C 5,C 4) 6.80 0.000058 2.77 9.57 97. D(C 8,C 7,C 6,C 5) -1.22 -0.000084 -0.32 -1.54 98. D(H 19,C 7,C 6,H 18) -0.40 -0.000023 -0.41 -0.80 99. D(H 19,C 7,C 6,C 5) 177.58 -0.000097 -1.05 176.54 100. D(C 8,C 7,C 6,H 18) -179.20 -0.000010 0.32 -178.88 101. D(H 21,C 8,C 7,C 6) -134.71 0.000794 -4.62 -139.33 102. D(H 20,C 8,C 7,H 19) -65.36 0.000325 -4.08 -69.44 103. D(C 3,C 8,C 7,H 19) 168.78 0.000115 -4.27 164.51 104. D(C 3,C 8,C 7,C 6) -12.37 0.000125 -4.98 -17.35 105. D(H 20,C 8,C 3,H 15) 11.84 -0.001645 7.19 19.03 106. D(H 20,C 8,C 3,C 4) -105.54 -0.000767 7.25 -98.29 107. D(H 20,C 8,C 3,C 2) 128.60 -0.001199 7.69 136.29 108. D(H 20,C 8,C 7,C 6) 113.49 0.000334 -4.79 108.70 109. D(C 7,C 8,C 3,H 15) 136.95 -0.001037 7.47 144.41 110. D(C 7,C 8,C 3,C 4) 19.56 -0.000159 7.53 27.09 111. D(C 7,C 8,C 3,C 2) -106.29 -0.000591 7.97 -98.33 112. D(H 23,C 9,C 0,H 10) -0.27 0.000013 0.19 -0.08 113. D(H 23,C 9,C 0,C 1) -178.95 0.000186 0.28 -178.66 114. D(H 22,C 9,C 0,H 10) 179.82 -0.000001 0.10 179.92 115. D(H 22,C 9,C 0,C 1) 1.14 0.000172 0.19 1.33 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.538 %) Internal coordinates : 0.000 s ( 0.667 %) B/P matrices and projection : 0.001 s (30.387 %) Hessian update/contruction : 0.000 s ( 7.032 %) Making the step : 0.002 s (38.022 %) Converting the step to Cartesian: 0.000 s ( 1.892 %) Storing new data : 0.000 s ( 0.409 %) Checking convergence : 0.000 s ( 0.452 %) Final printing : 0.001 s (20.581 %) Total time : 0.005 s Time for energy+gradient : 5.309 s Time for complete geometry iter : 5.934 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.071858 -0.060967 -0.216355 C 1.695246 0.153745 -0.766091 C 0.660064 0.391119 0.352128 C -0.712043 0.881561 -0.143716 C -1.301211 -0.089452 -1.148095 C -2.304200 -0.931283 -0.827422 C -2.921242 -0.902217 0.493522 C -2.641635 0.085873 1.364536 C -1.665668 1.177549 1.038071 C 3.806642 -1.172851 -0.359432 H 3.500486 0.768115 0.375651 H 1.684470 1.052959 -1.424808 H 1.390345 -0.706951 -1.394903 H 0.528444 -0.540343 0.945928 H 1.070677 1.146968 1.056980 H -0.541257 1.837259 -0.691595 H -0.840219 -0.101537 -2.148777 H -2.676727 -1.649427 -1.574662 H -3.655662 -1.678813 0.755388 H -3.147947 0.143527 2.342653 H -2.215754 2.136613 0.875920 H -1.048230 1.390621 1.941637 H 3.456030 -2.047956 -0.932105 H 4.807533 -1.284111 0.085547 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.804971 -0.115210 -0.408852 1 C 6.0000 0 12.011 3.203550 0.290536 -1.447702 2 C 6.0000 0 12.011 1.247341 0.739108 0.665426 3 C 6.0000 0 12.011 -1.345566 1.665908 -0.271585 4 C 6.0000 0 12.011 -2.458932 -0.169039 -2.169584 5 C 6.0000 0 12.011 -4.354308 -1.759870 -1.563601 6 C 6.0000 0 12.011 -5.520347 -1.704944 0.932622 7 C 6.0000 0 12.011 -4.991967 0.162276 2.578600 8 C 6.0000 0 12.011 -3.147656 2.225246 1.961669 9 C 6.0000 0 12.011 7.193511 -2.216367 -0.679229 10 H 1.0000 0 1.008 6.614961 1.451527 0.709877 11 H 1.0000 0 1.008 3.183187 1.989805 -2.692496 12 H 1.0000 0 1.008 2.627371 -1.335944 -2.635984 13 H 1.0000 0 1.008 0.998615 -1.021099 1.787545 14 H 1.0000 0 1.008 2.023286 2.167456 1.997404 15 H 1.0000 0 1.008 -1.022828 3.471916 -1.306925 16 H 1.0000 0 1.008 -1.587784 -0.191877 -4.060600 17 H 1.0000 0 1.008 -5.058282 -3.116966 -2.975681 18 H 1.0000 0 1.008 -6.908200 -3.172496 1.427476 19 H 1.0000 0 1.008 -5.948757 0.271227 4.426973 20 H 1.0000 0 1.008 -4.187168 4.037613 1.655249 21 H 1.0000 0 1.008 -1.980867 2.627893 3.669162 22 H 1.0000 0 1.008 6.530951 -3.870077 -1.761423 23 H 1.0000 0 1.008 9.084921 -2.426618 0.161661 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.497788811358 0.00000000 0.00000000 C 2 1 0 1.542193556112 111.89274689 0.00000000 C 3 2 1 1.539179447970 114.44622396 168.91521010 C 4 3 2 1.516165990560 110.83931827 56.84627757 C 5 4 3 1.348146430468 122.10316259 104.52566771 C 6 5 4 1.458245032766 121.18652406 3.11295355 C 7 6 5 1.346539122505 120.84459262 9.53959630 C 8 7 6 1.500283147329 121.88863709 358.46546487 C 1 2 3 1.340397660497 125.70198894 118.14618045 H 1 2 3 1.105246201021 116.45518242 299.54524900 H 2 1 3 1.114724277580 109.96281129 119.17308052 H 2 1 3 1.108677906598 110.46563082 236.76015717 H 3 2 1 1.112448857557 109.72908600 292.41685071 H 3 2 1 1.112082292427 108.44180183 47.69121064 H 4 3 2 1.114763382297 107.15312865 301.09856254 H 5 4 3 1.101828201603 116.49229360 286.85901911 H 6 5 4 1.101306264877 119.83153743 182.46053384 H 7 6 5 1.100475536641 118.93880983 186.92796155 H 8 7 6 1.102899773362 121.11128247 176.54240861 H 9 8 7 1.117448270886 109.62454772 108.69056109 H 9 8 7 1.114926696842 108.84218765 220.74073044 H 10 1 2 1.103037388242 122.63455164 1.33465955 H 10 1 2 1.100985358615 122.61776446 181.33484497 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.830410659919 0.00000000 0.00000000 C 2 1 0 2.914323466550 111.89274689 0.00000000 C 3 2 1 2.908627627624 114.44622396 168.91521010 C 4 3 2 2.865138495724 110.83931827 56.84627757 C 5 4 3 2.547627542008 122.10316259 104.52566771 C 6 5 4 2.755683748079 121.18652406 3.11295355 C 7 6 5 2.544590170146 120.84459262 9.53959630 C 8 7 6 2.835124271789 121.88863709 358.46546487 C 1 2 3 2.532984488888 125.70198894 118.14618045 H 1 2 3 2.088612630486 116.45518242 299.54524900 H 2 1 3 2.106523599459 109.96281129 119.17308052 H 2 1 3 2.095097614199 110.46563082 236.76015717 H 3 2 1 2.102223678776 109.72908600 292.41685071 H 3 2 1 2.101530971071 108.44180183 47.69121064 H 4 3 2 2.106597496665 107.15312865 301.09856254 H 5 4 3 2.082153547660 116.49229360 286.85901911 H 6 5 4 2.081167230190 119.83153743 182.46053384 H 7 6 5 2.079597381331 118.93880983 186.92796155 H 8 7 6 2.084178524819 121.11128247 176.54240861 H 9 8 7 2.111671200799 109.62454772 108.69056109 H 9 8 7 2.106906116428 108.84218765 220.74073044 H 10 1 2 2.084438579253 122.63455164 1.33465955 H 10 1 2 2.080560805240 122.61776446 181.33484497 ************************************************************ * 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 ... 4690 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11729 la=0 lb=0: 1558 shell pairs la=1 lb=0: 1768 shell pairs la=1 lb=1: 526 shell pairs la=2 lb=0: 507 shell pairs la=2 lb=1: 288 shell pairs la=2 lb=2: 43 shell pairs Checking whether 4 symmetric matrices of dimension 210 fit in memory :Max Core in MB = 4096.00 MB in use = 9.61 MB left = 4086.39 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= 490.167795911260 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.836e-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 ... 104790 Total number of batches ... 1649 Average number of points per batch ... 63 Average number of grid points per atom ... 4366 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: 27.6 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 -388.6097052873698203 0.00e+00 1.28e-03 7.76e-03 3.24e-02 0.700 0.1 2 -388.6127275257722431 -3.02e-03 1.21e-03 7.46e-03 2.51e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6151007311182184 -2.37e-03 9.57e-04 5.83e-03 1.82e-02 0.700 0.1 4 -388.6167953073598937 -1.69e-03 2.37e-03 1.43e-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 -388.6207694622559075 -3.97e-03 9.62e-05 8.60e-04 3.38e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6207725391789154 -3.08e-06 8.99e-05 8.07e-04 1.42e-04 0.1 7 -388.6207732389081002 -7.00e-07 2.95e-05 2.08e-04 4.99e-05 0.1 8 -388.6207731245999639 1.14e-07 2.19e-05 1.55e-04 1.13e-04 0.1 9 -388.6207733013952748 -1.77e-07 1.26e-05 7.03e-05 2.01e-05 0.1 10 -388.6207732753258597 2.61e-08 7.93e-06 4.83e-05 2.46e-05 0.1 11 -388.6207733113516269 -3.60e-08 3.33e-06 2.28e-05 6.54e-06 0.1 12 -388.6207733078528008 3.50e-09 2.27e-06 1.75e-05 1.69e-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 : -388.62077331154478 Eh -10574.90886 eV Components: Nuclear Repulsion : 490.16779591126010 Eh 13338.14382 eV Electronic Energy : -878.78856922280488 Eh -23913.05268 eV One Electron Energy: -1494.54112357157419 Eh -40668.53152 eV Two Electron Energy: 615.75255434876931 Eh 16755.47884 eV Virial components: Potential Energy : -772.60534639413731 Eh -21023.66030 eV Kinetic Energy : 383.98457308259253 Eh 10448.75144 eV Virial Ratio : 2.01207392315721 DFT components: N(Alpha) : 37.000027653958 electrons N(Beta) : 37.000027653958 electrons N(Total) : 74.000055307915 electrons E(X) : -56.339368096547 Eh E(C) : -2.427834866780 Eh E(XC) : -58.767202963327 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.4988e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7454e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2742e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.3787e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6931e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4531e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023405667 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.644178978518 ------------------------- -------------------- ************************************************************ * 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 : 0.000352218 -0.000005355 0.000000054 2 C : 0.000294987 0.000050264 -0.000163472 3 C : 0.000266019 0.000146405 0.000147645 4 C : -0.000035393 0.000246477 -0.000040380 5 C : -0.000190626 -0.000064221 -0.000382275 6 C : -0.000349367 -0.000304659 -0.000267653 7 C : -0.000395986 -0.000267756 0.000077419 8 C : -0.000358122 -0.000003900 0.000318180 9 C : -0.000148853 0.000310920 0.000265697 10 C : 0.000345611 -0.000205827 -0.000023390 11 H : 0.000091936 0.000004957 0.000007773 12 H : 0.000091698 0.000048300 -0.000054136 13 H : 0.000107412 -0.000024319 -0.000044402 14 H : 0.000086160 -0.000025612 0.000067562 15 H : 0.000073636 0.000056106 0.000061403 16 H : -0.000005748 0.000114388 -0.000040694 17 H : -0.000048164 -0.000022053 -0.000159922 18 H : -0.000059548 -0.000086467 -0.000081706 19 H : -0.000082465 -0.000079481 0.000029808 20 H : -0.000077737 -0.000004001 0.000105595 21 H : -0.000061969 0.000125736 0.000061107 22 H : -0.000027475 0.000083215 0.000113821 23 H : 0.000075961 -0.000059519 -0.000006594 24 H : 0.000055814 -0.000033598 0.000008558 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 ... 0.0013848940 RMS gradient ... 0.0001632113 MAX gradient ... 0.0003959856 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001443613 -0.000396485 0.000818834 2 C : 0.003444028 -0.001661938 -0.003344024 3 C : -0.003585995 0.002335347 0.000901423 4 C : 0.002951811 -0.002179905 0.004484176 5 C : -0.005091775 -0.005962220 0.000508489 6 C : 0.001437314 0.004109891 0.003691815 7 C : 0.004978424 0.005435337 0.000990061 8 C : -0.001354328 -0.005106345 -0.006676493 9 C : -0.002283228 -0.004938598 -0.004016785 10 C : -0.003918215 0.006665144 0.000942552 11 H : 0.000913875 -0.001641119 -0.000457401 12 H : -0.001494775 -0.000019850 0.000814517 13 H : -0.000910854 0.000601098 0.000469079 14 H : 0.000069187 0.000052576 0.000676697 15 H : 0.000731388 -0.000979912 -0.000791562 16 H : -0.001999932 0.000356166 -0.001363144 17 H : 0.001508225 0.001602034 0.000615485 18 H : 0.000501622 0.000689896 -0.000315691 19 H : 0.000485102 0.000566806 0.000176747 20 H : 0.000302557 0.001502935 0.000268558 21 H : 0.001791636 0.002267081 0.001440211 22 H : 0.000729927 -0.000122030 0.000447527 23 H : 0.002684426 -0.000795119 0.000792336 24 H : -0.000446806 -0.002380790 -0.001073407 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0003234975 0.0004124425 0.0000265626 Norm of the Cartesian gradient ... 0.0215003451 RMS gradient ... 0.0025338400 MAX gradient ... 0.0066764931 ------- TIMINGS ------- Total SCF gradient time .... 0.717 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.046 sec ( 6.4%) RI-J Coulomb gradient .... 0.160 sec ( 22.3%) XC gradient .... 0.476 sec ( 66.4%) 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 .... -388.644178979 Eh Current gradient norm .... 0.021500345 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 .... 0.804255516 Lowest eigenvalues of augmented Hessian: -0.001784625 0.001489349 0.011064098 0.011410082 0.016270157 Length of the computed step .... 0.738923944 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... -0.000646 iter: 5 x= -0.003178 g= 136.353580 f(x)= 0.030743 The output lambda is .... -0.003204 (9 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0419627164 Transforming coordinates: Iter 0: RMS(Cart)= 0.1116991513 RMS(Int)= 0.0417161259 Iter 5: RMS(Cart)= 0.0000005774 RMS(Int)= 0.0000003902 done Storing new coordinates .... done The predicted energy change is .... -0.000981417 Previously predicted energy change .... -0.000572958 Actually observed energy change .... -0.000661704 Ratio of predicted to observed change .... 1.154889346 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006617036 0.0000050000 NO RMS gradient 0.0015769531 0.0001000000 NO MAX gradient 0.0077781443 0.0003000000 NO RMS step 0.0419627164 0.0020000000 NO MAX step 0.1515882115 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0094 Max(Angles) 1.69 Max(Dihed) 8.69 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) 1.4978 -0.001858 0.0051 1.5029 2. B(C 2,C 1) 1.5422 -0.000105 -0.0015 1.5406 3. B(C 3,C 2) 1.5392 -0.004163 0.0046 1.5438 4. B(C 4,C 3) 1.5162 -0.001467 -0.0020 1.5142 5. B(C 5,C 4) 1.3481 -0.006384 0.0012 1.3494 6. B(C 6,C 5) 1.4582 -0.004071 0.0075 1.4657 7. B(C 7,C 6) 1.3465 -0.007778 0.0007 1.3472 8. B(C 8,C 7) 1.5003 -0.003266 -0.0029 1.4974 9. B(C 8,C 3) 1.5471 -0.004602 -0.0094 1.5377 10. B(C 9,C 0) 1.3404 -0.003885 0.0016 1.3420 11. B(H 10,C 0) 1.1052 -0.001120 -0.0006 1.1047 12. B(H 11,C 1) 1.1147 -0.000483 0.0005 1.1152 13. B(H 12,C 1) 1.1087 -0.000485 -0.0007 1.1079 14. B(H 13,C 2) 1.1124 0.000311 0.0002 1.1126 15. B(H 14,C 2) 1.1121 -0.000897 -0.0001 1.1120 16. B(H 15,C 3) 1.1148 0.000669 -0.0013 1.1135 17. B(H 16,C 4) 1.1018 0.000057 0.0005 1.1023 18. B(H 17,C 5) 1.1013 -0.000404 -0.0003 1.1011 19. B(H 18,C 6) 1.1005 -0.000682 0.0001 1.1005 20. B(H 19,C 7) 1.1029 0.000175 0.0005 1.1034 21. B(H 20,C 8) 1.1174 0.000853 0.0010 1.1184 22. B(H 21,C 8) 1.1149 0.000744 -0.0010 1.1139 23. B(H 22,C 9) 1.1030 -0.000634 -0.0001 1.1029 24. B(H 23,C 9) 1.1010 -0.000599 0.0006 1.1016 25. A(C 9,C 0,H 10) 117.83 -0.001765 0.33 118.16 26. A(C 1,C 0,C 9) 125.70 0.000240 -0.73 124.97 27. A(C 1,C 0,H 10) 116.46 0.001520 0.40 116.86 28. A(C 2,C 1,H 12) 110.25 -0.000113 0.41 110.67 29. A(C 2,C 1,H 11) 107.33 -0.000759 0.61 107.94 30. A(C 0,C 1,H 11) 109.96 0.001584 -0.71 109.25 31. A(H 11,C 1,H 12) 106.76 -0.000041 0.12 106.89 32. A(C 0,C 1,H 12) 110.47 0.001782 -0.12 110.34 33. A(C 0,C 1,C 2) 111.89 -0.002400 -0.31 111.58 34. A(H 13,C 2,H 14) 105.93 -0.000711 -0.13 105.80 35. A(C 3,C 2,H 14) 108.47 0.001738 0.19 108.66 36. A(C 1,C 2,C 3) 114.45 -0.002774 -0.20 114.24 37. A(C 1,C 2,H 14) 108.44 -0.000245 0.76 109.20 38. A(C 3,C 2,H 13) 109.47 0.001045 -0.24 109.23 39. A(C 1,C 2,H 13) 109.73 0.001079 -0.37 109.36 40. A(C 2,C 3,C 4) 110.84 0.000057 -0.46 110.38 41. A(C 2,C 3,H 15) 107.15 0.000548 -0.38 106.77 42. A(C 8,C 3,H 15) 107.81 -0.000387 0.32 108.13 43. A(C 4,C 3,C 8) 112.89 -0.000063 -1.11 111.78 44. A(C 2,C 3,C 8) 111.37 0.000454 0.61 111.98 45. A(C 4,C 3,H 15) 106.44 -0.000643 1.09 107.53 46. A(C 5,C 4,H 16) 121.36 0.002754 0.00 121.37 47. A(C 3,C 4,H 16) 116.49 -0.002016 0.47 116.96 48. A(C 3,C 4,C 5) 122.10 -0.000736 -0.52 121.58 49. A(C 6,C 5,H 17) 118.98 0.000738 0.17 119.15 50. A(C 4,C 5,H 17) 119.83 -0.000901 0.71 120.54 51. A(C 4,C 5,C 6) 121.19 0.000162 -0.88 120.31 52. A(C 5,C 6,H 18) 118.94 -0.000216 0.15 119.08 53. A(C 5,C 6,C 7) 120.84 0.001103 -0.56 120.28 54. A(C 7,C 6,H 18) 120.16 -0.000895 0.39 120.55 55. A(C 6,C 7,C 8) 121.89 0.000214 -0.12 121.77 56. A(C 8,C 7,H 19) 116.97 -0.001629 0.31 117.28 57. A(C 6,C 7,H 19) 121.11 0.001413 -0.22 120.89 58. A(C 3,C 8,C 7) 115.34 -0.000752 -1.69 113.65 59. A(H 20,C 8,H 21) 103.07 -0.000148 -0.04 103.04 60. A(C 7,C 8,H 21) 108.84 -0.000080 0.90 109.75 61. A(C 3,C 8,H 21) 108.32 -0.000185 0.44 108.76 62. A(C 7,C 8,H 20) 109.62 0.001120 0.28 109.91 63. A(C 3,C 8,H 20) 110.90 0.000083 0.30 111.20 64. A(H 22,C 9,H 23) 114.75 -0.003756 0.40 115.15 65. A(C 0,C 9,H 23) 122.62 0.001601 -0.38 122.24 66. A(C 0,C 9,H 22) 122.63 0.002155 -0.03 122.61 67. D(C 2,C 1,C 0,C 9) 118.15 0.000416 -0.63 117.52 68. D(H 11,C 1,C 0,H 10) 58.72 -0.000775 -0.58 58.14 69. D(C 2,C 1,C 0,H 10) -60.45 0.000663 -0.68 -61.14 70. D(H 11,C 1,C 0,C 9) -122.68 -0.001022 -0.52 -123.21 71. D(H 12,C 1,C 0,C 9) -5.09 0.000973 -0.84 -5.93 72. D(C 3,C 2,C 1,H 11) 48.20 -0.000524 0.33 48.52 73. D(H 13,C 2,C 1,H 12) 55.78 0.000206 -1.15 54.63 74. D(C 3,C 2,C 1,C 0) 168.92 -0.000508 -0.32 168.60 75. D(H 13,C 2,C 1,C 0) -67.58 -0.000313 -1.07 -68.65 76. D(H 13,C 2,C 1,H 11) 171.70 -0.000329 -0.43 171.27 77. D(C 3,C 2,C 1,H 12) -67.72 0.000011 -0.40 -68.12 78. D(C 4,C 3,C 2,H 14) 178.06 -0.000818 0.27 178.33 79. D(C 8,C 3,C 2,C 1) -176.58 0.000377 -2.06 -178.64 80. D(C 4,C 3,C 2,C 1) 56.85 0.000069 -0.70 56.14 81. D(C 4,C 3,C 2,H 13) -66.80 -0.000152 0.12 -66.68 82. D(C 8,C 3,C 2,H 14) -55.37 -0.000509 -1.08 -56.45 83. D(C 8,C 3,C 2,H 13) 59.78 0.000157 -1.24 58.54 84. D(C 5,C 4,C 3,H 15) -139.28 0.000796 -5.66 -144.95 85. D(C 5,C 4,C 3,C 8) -21.20 -0.000121 -5.17 -26.37 86. D(C 5,C 4,C 3,C 2) 104.53 0.000481 -5.59 98.94 87. D(H 16,C 4,C 3,C 8) 161.13 -0.000245 -4.17 156.96 88. D(H 16,C 4,C 3,C 2) -73.14 0.000358 -4.59 -77.73 89. D(H 17,C 5,C 4,H 16) 0.01 -0.000033 -0.14 -0.12 90. D(H 17,C 5,C 4,C 3) -177.54 -0.000048 0.94 -176.60 91. D(C 6,C 5,C 4,H 16) -179.33 0.000003 -0.51 -179.84 92. D(C 6,C 5,C 4,C 3) 3.11 -0.000012 0.57 3.68 93. D(H 18,C 6,C 5,H 17) 7.57 0.000071 1.40 8.98 94. D(H 18,C 6,C 5,C 4) -173.07 0.000024 1.78 -171.29 95. D(C 7,C 6,C 5,H 17) -169.81 0.000285 1.78 -168.04 96. D(C 7,C 6,C 5,C 4) 9.54 0.000239 2.15 11.69 97. D(C 8,C 7,C 6,C 5) -1.53 -0.000219 0.13 -1.40 98. D(H 19,C 7,C 6,H 18) -0.81 -0.000080 -0.51 -1.33 99. D(H 19,C 7,C 6,C 5) 176.54 -0.000278 -0.89 175.65 100. D(C 8,C 7,C 6,H 18) -178.89 -0.000021 0.51 -178.38 101. D(H 21,C 8,C 7,C 6) -139.26 0.000862 -4.87 -144.12 102. D(H 20,C 8,C 7,H 19) -69.46 0.000506 -4.48 -73.94 103. D(C 3,C 8,C 7,H 19) 164.53 0.000037 -3.78 160.75 104. D(C 3,C 8,C 7,C 6) -17.32 0.000035 -4.76 -22.08 105. D(H 20,C 8,C 3,H 15) 19.03 -0.002110 8.61 27.64 106. D(H 20,C 8,C 3,C 4) -98.25 -0.001035 7.68 -90.57 107. D(H 20,C 8,C 3,C 2) 136.31 -0.001425 8.69 144.99 108. D(H 20,C 8,C 7,C 6) 108.69 0.000503 -5.46 103.23 109. D(C 7,C 8,C 3,H 15) 144.39 -0.001112 7.87 152.26 110. D(C 7,C 8,C 3,C 4) 27.11 -0.000037 6.95 34.05 111. D(C 7,C 8,C 3,C 2) -98.34 -0.000427 7.95 -90.38 112. D(H 23,C 9,C 0,H 10) -0.08 0.000069 0.09 0.01 113. D(H 23,C 9,C 0,C 1) -178.67 0.000277 0.03 -178.64 114. D(H 22,C 9,C 0,H 10) 179.92 0.000025 0.02 179.93 115. D(H 22,C 9,C 0,C 1) 1.33 0.000233 -0.04 1.29 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.400 %) Internal coordinates : 0.000 s ( 0.421 %) B/P matrices and projection : 0.001 s (17.407 %) Hessian update/contruction : 0.000 s ( 4.925 %) Making the step : 0.001 s (27.742 %) Converting the step to Cartesian: 0.000 s ( 1.747 %) Storing new data : 0.000 s ( 0.379 %) Checking convergence : 0.000 s ( 0.526 %) Final printing : 0.002 s (46.453 %) Total time : 0.005 s Time for energy+gradient : 5.277 s Time for complete geometry iter : 5.911 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.042561 -0.090030 -0.201483 C 1.669515 0.152131 -0.762477 C 0.639520 0.413383 0.353070 C -0.721159 0.940227 -0.151274 C -1.306504 -0.014280 -1.171525 C -2.248237 -0.921658 -0.840142 C -2.797818 -0.958947 0.517113 C -2.552356 0.046260 1.378687 C -1.694189 1.216376 1.008271 C 3.738257 -1.229780 -0.335551 H 3.495464 0.731632 0.381633 H 1.695208 1.050045 -1.423420 H 1.354657 -0.702830 -1.392894 H 0.478053 -0.522599 0.932547 H 1.060169 1.147653 1.074529 H -0.521065 1.904356 -0.671119 H -0.885762 0.026717 -2.189596 H -2.617251 -1.641656 -1.586971 H -3.453940 -1.794232 0.805229 H -3.020495 0.060852 2.377745 H -2.339215 2.103416 0.789222 H -1.106165 1.545810 1.895161 H 3.356058 -2.096404 -0.900641 H 4.734694 -1.366439 0.113889 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.749607 -0.170132 -0.380747 1 C 6.0000 0 12.011 3.154926 0.287486 -1.440873 2 C 6.0000 0 12.011 1.208518 0.781181 0.667205 3 C 6.0000 0 12.011 -1.362794 1.776771 -0.285867 4 C 6.0000 0 12.011 -2.468936 -0.026985 -2.213862 5 C 6.0000 0 12.011 -4.248552 -1.741680 -1.587638 6 C 6.0000 0 12.011 -5.287110 -1.812148 0.977202 7 C 6.0000 0 12.011 -4.823253 0.087419 2.605340 8 C 6.0000 0 12.011 -3.201554 2.298617 1.905355 9 C 6.0000 0 12.011 7.064283 -2.323948 -0.634100 10 H 1.0000 0 1.008 6.605469 1.382584 0.721181 11 H 1.0000 0 1.008 3.203479 1.984297 -2.689874 12 H 1.0000 0 1.008 2.559930 -1.328156 -2.632189 13 H 1.0000 0 1.008 0.903389 -0.987570 1.762259 14 H 1.0000 0 1.008 2.003430 2.168749 2.030566 15 H 1.0000 0 1.008 -0.984670 3.598712 -1.268232 16 H 1.0000 0 1.008 -1.673847 0.050487 -4.137736 17 H 1.0000 0 1.008 -4.945887 -3.102280 -2.998940 18 H 1.0000 0 1.008 -6.527000 -3.390607 1.521662 19 H 1.0000 0 1.008 -5.707908 0.114994 4.493288 20 H 1.0000 0 1.008 -4.420475 3.974880 1.491413 21 H 1.0000 0 1.008 -2.090348 2.921157 3.581336 22 H 1.0000 0 1.008 6.342030 -3.961629 -1.701965 23 H 1.0000 0 1.008 8.947275 -2.582196 0.215218 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502868044056 0.00000000 0.00000000 C 2 1 0 1.540644919618 111.58215802 0.00000000 C 3 2 1 1.543818278817 114.24016459 168.59167994 C 4 3 2 1.514801478359 110.21677435 56.03252119 C 5 4 3 1.349077169531 121.87800468 98.87743462 C 6 5 4 1.464776784560 120.44016613 3.67334393 C 7 6 5 1.346477877932 120.36443732 11.75074940 C 8 7 6 1.497607336420 121.97107591 358.58843853 C 1 2 3 1.342012805589 124.97178563 117.52097751 H 1 2 3 1.104659309984 116.85719682 298.86055772 H 2 1 3 1.115237616689 109.26332011 119.28162003 H 2 1 3 1.107934800515 110.34629748 236.53623594 H 3 2 1 1.112622873474 109.35891690 291.34371890 H 3 2 1 1.112025515533 109.19852745 46.69368267 H 4 3 2 1.113473319532 106.83536223 299.53798878 H 5 4 3 1.102348776029 116.81471485 282.26357427 H 6 5 4 1.101055019789 120.47467682 183.42727672 H 7 6 5 1.100548434563 119.05061346 188.74255342 H 8 7 6 1.103397430080 120.79002695 175.63652796 H 9 8 7 1.118427564553 109.73332265 103.23837668 H 9 8 7 1.113945801639 109.67155402 215.75884854 H 10 1 2 1.102923462895 122.60670932 1.29053100 H 10 1 2 1.101616249179 122.24231588 181.36382871 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.840009018688 0.00000000 0.00000000 C 2 1 0 2.911396967695 111.58215802 0.00000000 C 3 2 1 2.917393747505 114.24016459 168.59167994 C 4 3 2 2.862559941358 110.21677435 56.03252119 C 5 4 3 2.549386383940 121.87800468 98.87743462 C 6 5 4 2.768026970144 120.44016613 3.67334393 C 7 6 5 2.544474434676 120.36443732 11.75074940 C 8 7 6 2.830067721984 121.97107591 358.58843853 C 1 2 3 2.536036670778 124.97178563 117.52097751 H 1 2 3 2.087503567157 116.85719682 298.86055772 H 2 1 3 2.107493669789 109.26332011 119.28162003 H 2 1 3 2.093693347213 110.34629748 236.53623594 H 3 2 1 2.102552521202 109.35891690 291.34371890 H 3 2 1 2.101423678290 109.19852745 46.69368267 H 4 3 2 2.104159631344 106.83536223 299.53798878 H 5 4 3 2.083137290757 116.81471485 282.26357427 H 6 5 4 2.080692445781 120.47467682 183.42727672 H 7 6 5 2.079735138440 119.05061346 188.74255342 H 8 7 6 2.085118959723 120.79002695 175.63652796 H 9 8 7 2.113521797634 109.73332265 103.23837668 H 9 8 7 2.105052493130 109.67155402 215.75884854 H 10 1 2 2.084223291547 122.60670932 1.29053100 H 10 1 2 2.081753015626 122.24231588 181.36382871 ************************************************************ * 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 ... 4699 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11775 la=0 lb=0: 1562 shell pairs la=1 lb=0: 1771 shell pairs la=1 lb=1: 525 shell pairs la=2 lb=0: 508 shell pairs la=2 lb=1: 288 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 = 9.62 MB left = 4086.38 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= 491.944642873989 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.449e-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 ... 104752 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: 27.6 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 -388.6099689076880850 0.00e+00 1.32e-03 8.76e-03 3.69e-02 0.700 0.1 2 -388.6131732580591915 -3.20e-03 1.25e-03 8.42e-03 2.85e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6156797076480416 -2.51e-03 9.80e-04 6.60e-03 2.07e-02 0.700 0.1 4 -388.6174670287587105 -1.79e-03 2.42e-03 1.62e-02 1.47e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6216562010146163 -4.19e-03 9.41e-05 9.33e-04 3.65e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6216590783889160 -2.88e-06 8.54e-05 8.89e-04 1.22e-04 0.1 7 -388.6216597247456548 -6.46e-07 2.19e-05 2.23e-04 5.60e-05 0.1 8 -388.6216596453949705 7.94e-08 1.54e-05 1.44e-04 1.24e-04 0.1 9 -388.6216597631489549 -1.18e-07 9.45e-06 6.16e-05 1.45e-05 0.1 10 -388.6216597475729486 1.56e-08 5.70e-06 4.00e-05 1.80e-05 0.1 11 -388.6216597663718630 -1.88e-08 3.20e-06 2.70e-05 6.04e-06 0.1 12 -388.6216597684217504 -2.05e-09 2.07e-06 1.97e-05 1.32e-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 : -388.62165977353084 Eh -10574.93298 eV Components: Nuclear Repulsion : 491.94464287398864 Eh 13386.49429 eV Electronic Energy : -880.56630264751948 Eh -23961.42727 eV One Electron Energy: -1498.11415335898278 Eh -40765.75860 eV Two Electron Energy: 617.54785071146330 Eh 16804.33133 eV Virial components: Potential Energy : -772.58936916978917 Eh -21023.22554 eV Kinetic Energy : 383.96770939625833 Eh 10448.29255 eV Virial Ratio : 2.01212068167032 DFT components: N(Alpha) : 37.000053487934 electrons N(Beta) : 37.000053487934 electrons N(Total) : 74.000106975867 electrons E(X) : -56.336214342936 Eh E(C) : -2.427998103487 Eh E(XC) : -58.764212446423 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0499e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9745e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0708e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.6452e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3225e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.7316e-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: 13.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023568109 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.645227882475 ------------------------- -------------------- ************************************************************ * 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 : 0.000356326 -0.000011097 0.000001758 2 C : 0.000312040 0.000050552 -0.000165360 3 C : 0.000271302 0.000157132 0.000146425 4 C : -0.000043259 0.000259822 -0.000041210 5 C : -0.000197182 -0.000042917 -0.000384925 6 C : -0.000354770 -0.000308989 -0.000269957 7 C : -0.000391735 -0.000290580 0.000087544 8 C : -0.000353372 -0.000018105 0.000325745 9 C : -0.000164649 0.000318257 0.000256634 10 C : 0.000342732 -0.000215505 -0.000021082 11 H : 0.000092123 0.000003483 0.000008446 12 H : 0.000094538 0.000047348 -0.000053933 13 H : 0.000112433 -0.000024804 -0.000045905 14 H : 0.000086031 -0.000020381 0.000065339 15 H : 0.000078313 0.000059688 0.000063794 16 H : -0.000006400 0.000118855 -0.000039154 17 H : -0.000050123 -0.000013527 -0.000164540 18 H : -0.000061465 -0.000088540 -0.000084213 19 H : -0.000079094 -0.000087527 0.000032982 20 H : -0.000077361 -0.000009188 0.000110822 21 H : -0.000066315 0.000122715 0.000057378 22 H : -0.000030763 0.000090679 0.000110595 23 H : 0.000075801 -0.000062179 -0.000006224 24 H : 0.000054850 -0.000035193 0.000009041 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 ... 0.0014082934 RMS gradient ... 0.0001659690 MAX gradient ... 0.0003917354 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000583675 0.002817832 0.003047120 2 C : -0.001172168 -0.004067147 -0.004809782 3 C : -0.000117501 0.003251904 0.000578383 4 C : -0.000490339 -0.001732233 0.004674637 5 C : -0.004383079 -0.005412275 0.003668875 6 C : 0.002070221 0.003300011 -0.001436407 7 C : 0.002885382 0.005595542 0.005689157 8 C : 0.001404277 -0.004489879 -0.009992352 9 C : -0.002285970 -0.006015715 -0.003895576 10 C : -0.003979088 0.004282172 -0.000409528 11 H : 0.000966263 -0.001750204 -0.000515690 12 H : -0.000383671 0.000135066 0.000576013 13 H : -0.000318772 0.000742588 0.000295759 14 H : -0.000000385 -0.000144782 0.000483229 15 H : 0.000268637 -0.001260128 -0.000091894 16 H : -0.001052102 0.000172654 -0.000569211 17 H : 0.001437329 0.001510879 0.000374894 18 H : 0.000235938 0.000457579 -0.000006224 19 H : 0.000427822 0.000353003 0.000013454 20 H : -0.000120905 0.001621661 0.000282364 21 H : 0.001510327 0.002694189 0.001885671 22 H : 0.000409846 0.000535456 0.000073377 23 H : 0.002371630 -0.000846416 0.000678122 24 H : -0.000267367 -0.001751757 -0.000594397 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0004054286 0.0004977650 -0.0000572811 Norm of the Cartesian gradient ... 0.0223442236 RMS gradient ... 0.0026332920 MAX gradient ... 0.0099923516 ------- TIMINGS ------- Total SCF gradient time .... 0.694 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.038 sec ( 5.5%) RI-J Coulomb gradient .... 0.141 sec ( 20.3%) XC gradient .... 0.481 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 .... -388.645227882 Eh Current gradient norm .... 0.022344224 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 .... 0.902433398 Lowest eigenvalues of augmented Hessian: -0.001306801 0.001105358 0.010370329 0.011397737 0.014323743 Length of the computed step .... 0.477408515 The final length of the internal step .... 0.477408515 Converting the step to Cartesian space: Initial RMS(Int)= 0.0445185736 Transforming coordinates: Iter 0: RMS(Cart)= 0.1188757944 RMS(Int)= 0.5867443444 Iter 5: RMS(Cart)= 0.0000009828 RMS(Int)= 0.0000007189 done Storing new coordinates .... done The predicted energy change is .... -0.000802323 Previously predicted energy change .... -0.000981417 Actually observed energy change .... -0.001048904 Ratio of predicted to observed change .... 1.068764485 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010489040 0.0000050000 NO RMS gradient 0.0015957857 0.0001000000 NO MAX gradient 0.0084325727 0.0003000000 NO RMS step 0.0445185736 0.0020000000 NO MAX step 0.1665131670 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0057 Max(Angles) 1.10 Max(Dihed) 9.54 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5029 0.000090 0.0034 1.5063 2. B(C 2,C 1) 1.5406 -0.000159 -0.0013 1.5394 3. B(C 3,C 2) 1.5438 -0.002522 0.0054 1.5492 4. B(C 4,C 3) 1.5148 -0.001879 0.0005 1.5153 5. B(C 5,C 4) 1.3491 -0.006025 0.0034 1.3525 6. B(C 6,C 5) 1.4648 -0.001147 0.0057 1.4704 7. B(C 7,C 6) 1.3465 -0.008433 0.0036 1.3501 8. B(C 8,C 7) 1.4976 -0.004628 0.0016 1.4992 9. B(C 8,C 3) 1.5387 -0.005806 -0.0029 1.5358 10. B(C 9,C 0) 1.3420 -0.002370 0.0022 1.3442 11. B(H 10,C 0) 1.1047 -0.001175 0.0005 1.1052 12. B(H 11,C 1) 1.1152 -0.000242 0.0006 1.1158 13. B(H 12,C 1) 1.1079 -0.000655 0.0001 1.1080 14. B(H 13,C 2) 1.1126 0.000376 -0.0004 1.1123 15. B(H 14,C 2) 1.1120 -0.000790 0.0007 1.1127 16. B(H 15,C 3) 1.1135 0.000226 -0.0012 1.1122 17. B(H 16,C 4) 1.1023 0.000262 0.0001 1.1024 18. B(H 17,C 5) 1.1011 -0.000372 0.0000 1.1011 19. B(H 18,C 6) 1.1005 -0.000520 0.0004 1.1010 20. B(H 19,C 7) 1.1034 0.000325 -0.0000 1.1034 21. B(H 20,C 8) 1.1184 0.000894 -0.0001 1.1183 22. B(H 21,C 8) 1.1139 0.000433 -0.0012 1.1127 23. B(H 22,C 9) 1.1029 -0.000505 0.0003 1.1032 24. B(H 23,C 9) 1.1016 -0.000266 0.0006 1.1022 25. A(C 9,C 0,H 10) 118.16 -0.000904 0.35 118.50 26. A(C 1,C 0,C 9) 124.97 -0.001713 -0.40 124.57 27. A(C 1,C 0,H 10) 116.86 0.002615 0.06 116.92 28. A(C 2,C 1,H 12) 110.66 0.000725 0.14 110.81 29. A(C 2,C 1,H 11) 107.94 0.000243 0.57 108.51 30. A(C 0,C 1,H 11) 109.26 0.000757 -0.50 108.76 31. A(H 11,C 1,H 12) 106.90 -0.000179 0.06 106.96 32. A(C 0,C 1,H 12) 110.35 0.001878 -0.40 109.95 33. A(C 0,C 1,C 2) 111.58 -0.003318 0.15 111.74 34. A(H 13,C 2,H 14) 105.81 -0.001071 0.09 105.90 35. A(C 3,C 2,H 14) 108.66 0.001807 -0.03 108.63 36. A(C 1,C 2,C 3) 114.24 -0.002791 0.04 114.28 37. A(C 1,C 2,H 14) 109.20 0.000554 0.54 109.74 38. A(C 3,C 2,H 13) 109.23 0.001042 -0.29 108.93 39. A(C 1,C 2,H 13) 109.36 0.000577 -0.32 109.04 40. A(C 2,C 3,C 4) 110.22 -0.001121 -0.56 109.66 41. A(C 2,C 3,H 15) 106.84 -0.000090 -0.14 106.69 42. A(C 8,C 3,H 15) 108.06 -0.000540 0.37 108.43 43. A(C 4,C 3,C 8) 112.10 -0.000100 -0.77 111.33 44. A(C 2,C 3,C 8) 111.86 0.001759 0.10 111.96 45. A(C 4,C 3,H 15) 107.49 0.000039 1.10 108.60 46. A(C 5,C 4,H 16) 121.22 0.001798 -0.24 120.97 47. A(C 3,C 4,H 16) 116.81 -0.002604 0.59 117.40 48. A(C 3,C 4,C 5) 121.88 0.000813 -0.40 121.48 49. A(C 6,C 5,H 17) 119.08 0.001226 -0.07 119.02 50. A(C 4,C 5,H 17) 120.47 0.000518 0.47 120.94 51. A(C 4,C 5,C 6) 120.44 -0.001744 -0.40 120.04 52. A(C 5,C 6,H 18) 119.05 0.000134 0.05 119.10 53. A(C 5,C 6,C 7) 120.36 -0.000094 -0.33 120.04 54. A(C 7,C 6,H 18) 120.52 -0.000054 0.27 120.78 55. A(C 6,C 7,C 8) 121.97 0.002433 -0.28 121.69 56. A(C 8,C 7,H 19) 117.18 -0.002686 0.54 117.71 57. A(C 6,C 7,H 19) 120.79 0.000252 -0.30 120.49 58. A(C 3,C 8,C 7) 114.11 -0.001495 -0.96 113.15 59. A(H 20,C 8,H 21) 103.05 -0.000939 0.34 103.39 60. A(C 7,C 8,H 21) 109.67 0.000608 0.85 110.52 61. A(C 3,C 8,H 21) 108.62 -0.000077 0.41 109.03 62. A(C 7,C 8,H 20) 109.73 0.001351 -0.35 109.38 63. A(C 3,C 8,H 20) 111.07 0.000606 -0.14 110.93 64. A(H 22,C 9,H 23) 115.15 -0.003047 0.62 115.77 65. A(C 0,C 9,H 23) 122.24 0.000771 -0.37 121.87 66. A(C 0,C 9,H 22) 122.61 0.002276 -0.24 122.36 67. D(C 2,C 1,C 0,C 9) 117.52 0.000479 -0.74 116.78 68. D(H 11,C 1,C 0,H 10) 58.14 -0.000671 -0.33 57.82 69. D(C 2,C 1,C 0,H 10) -61.14 0.000601 -0.78 -61.92 70. D(H 11,C 1,C 0,C 9) -123.20 -0.000793 -0.28 -123.48 71. D(H 12,C 1,C 0,C 9) -5.94 0.000538 -0.75 -6.69 72. D(C 3,C 2,C 1,H 11) 48.53 0.000198 0.82 49.35 73. D(H 13,C 2,C 1,H 12) 54.63 -0.000303 -0.22 54.41 74. D(C 3,C 2,C 1,C 0) 168.59 -0.000713 0.68 169.27 75. D(H 13,C 2,C 1,C 0) -68.66 -0.000888 0.07 -68.58 76. D(H 13,C 2,C 1,H 11) 171.28 0.000023 0.21 171.49 77. D(C 3,C 2,C 1,H 12) -68.12 -0.000128 0.39 -67.73 78. D(C 4,C 3,C 2,H 14) 178.22 -0.000417 0.85 179.07 79. D(C 8,C 3,C 2,C 1) -178.53 -0.000253 -1.19 -179.72 80. D(C 4,C 3,C 2,C 1) 56.03 -0.000574 0.15 56.19 81. D(C 4,C 3,C 2,H 13) -66.79 -0.000151 0.77 -66.02 82. D(C 8,C 3,C 2,H 14) -56.34 -0.000096 -0.50 -56.84 83. D(C 8,C 3,C 2,H 13) 58.65 0.000170 -0.58 58.07 84. D(C 5,C 4,C 3,H 15) -145.04 0.000269 -5.98 -151.02 85. D(C 5,C 4,C 3,C 8) -26.43 -0.000427 -5.28 -31.70 86. D(C 5,C 4,C 3,C 2) 98.88 0.000949 -6.14 92.74 87. D(H 16,C 4,C 3,C 8) 156.96 -0.000603 -4.05 152.91 88. D(H 16,C 4,C 3,C 2) -77.74 0.000773 -4.92 -82.65 89. D(H 17,C 5,C 4,H 16) -0.11 0.000043 -0.21 -0.31 90. D(H 17,C 5,C 4,C 3) -176.57 0.000008 1.05 -175.53 91. D(C 6,C 5,C 4,H 16) -179.86 -0.000024 -0.57 -180.43 92. D(C 6,C 5,C 4,C 3) 3.67 -0.000059 0.69 4.36 93. D(H 18,C 6,C 5,H 17) 8.99 -0.000000 1.44 10.42 94. D(H 18,C 6,C 5,C 4) -171.26 0.000065 1.80 -169.46 95. D(C 7,C 6,C 5,H 17) -168.01 0.000299 1.51 -166.49 96. D(C 7,C 6,C 5,C 4) 11.75 0.000364 1.88 13.63 97. D(C 8,C 7,C 6,C 5) -1.41 -0.000346 0.59 -0.82 98. D(H 19,C 7,C 6,H 18) -1.31 -0.000173 -0.37 -1.68 99. D(H 19,C 7,C 6,C 5) 175.64 -0.000471 -0.45 175.19 100. D(C 8,C 7,C 6,H 18) -178.36 -0.000048 0.67 -177.68 101. D(H 21,C 8,C 7,C 6) -144.24 0.000633 -5.67 -149.91 102. D(H 20,C 8,C 7,H 19) -73.91 0.000744 -5.31 -79.23 103. D(C 3,C 8,C 7,H 19) 160.71 -0.000017 -4.15 156.57 104. D(C 3,C 8,C 7,C 6) -22.14 -0.000061 -5.17 -27.31 105. D(H 20,C 8,C 3,H 15) 27.63 -0.001683 9.43 37.06 106. D(H 20,C 8,C 3,C 4) -90.64 -0.001328 8.28 -82.36 107. D(H 20,C 8,C 3,C 2) 144.96 -0.001118 9.54 154.50 108. D(H 20,C 8,C 7,C 6) 103.24 0.000700 -6.34 96.90 109. D(C 7,C 8,C 3,H 15) 152.30 -0.000539 8.13 160.43 110. D(C 7,C 8,C 3,C 4) 34.02 -0.000184 6.99 41.01 111. D(C 7,C 8,C 3,C 2) -90.37 0.000026 8.25 -82.12 112. D(H 23,C 9,C 0,H 10) 0.01 0.000176 -0.13 -0.12 113. D(H 23,C 9,C 0,C 1) -178.64 0.000257 -0.17 -178.81 114. D(H 22,C 9,C 0,H 10) 179.94 0.000084 -0.09 179.85 115. D(H 22,C 9,C 0,C 1) 1.29 0.000165 -0.13 1.16 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.854 %) Internal coordinates : 0.000 s ( 1.169 %) B/P matrices and projection : 0.002 s (39.061 %) Hessian update/contruction : 0.000 s ( 4.212 %) Making the step : 0.001 s (11.802 %) Converting the step to Cartesian: 0.000 s ( 1.522 %) Storing new data : 0.000 s ( 0.315 %) Checking convergence : 0.000 s ( 0.371 %) Final printing : 0.002 s (40.657 %) Total time : 0.005 s Time for energy+gradient : 5.132 s Time for complete geometry iter : 5.764 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.014753 -0.126721 -0.177059 C 1.653606 0.165672 -0.752105 C 0.615016 0.437523 0.351087 C -0.732792 0.998523 -0.167312 C -1.318396 0.055830 -1.198464 C -2.192446 -0.914829 -0.846500 C -2.664955 -1.009078 0.543532 C -2.453774 0.014419 1.399193 C -1.726412 1.254382 0.974192 C 3.666754 -1.293928 -0.316116 H 3.490404 0.675760 0.415547 H 1.725015 1.070146 -1.401608 H 1.328972 -0.672324 -1.400278 H 0.422783 -0.505471 0.908716 H 1.034630 1.151184 1.094567 H -0.505235 1.968548 -0.661593 H -0.947587 0.139637 -2.233288 H -2.559227 -1.642960 -1.586586 H -3.233199 -1.898319 0.857289 H -2.871594 -0.012362 2.420024 H -2.466446 2.043928 0.691999 H -1.185039 1.705097 1.835512 H 3.250259 -2.138094 -0.891369 H 4.654913 -1.466560 0.140620 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.697058 -0.239467 -0.334592 1 C 6.0000 0 12.011 3.124862 0.313075 -1.421273 2 C 6.0000 0 12.011 1.162212 0.826799 0.663458 3 C 6.0000 0 12.011 -1.384777 1.886936 -0.316174 4 C 6.0000 0 12.011 -2.491408 0.105503 -2.264768 5 C 6.0000 0 12.011 -4.143123 -1.728776 -1.599653 6 C 6.0000 0 12.011 -5.036036 -1.906882 1.027128 7 C 6.0000 0 12.011 -4.636962 0.027248 2.644091 8 C 6.0000 0 12.011 -3.262445 2.370438 1.840956 9 C 6.0000 0 12.011 6.929161 -2.445169 -0.597373 10 H 1.0000 0 1.008 6.595908 1.277001 0.785270 11 H 1.0000 0 1.008 3.259806 2.022284 -2.648656 12 H 1.0000 0 1.008 2.511393 -1.270509 -2.646141 13 H 1.0000 0 1.008 0.798944 -0.955201 1.717225 14 H 1.0000 0 1.008 1.955168 2.175422 2.068433 15 H 1.0000 0 1.008 -0.954755 3.720016 -1.250230 16 H 1.0000 0 1.008 -1.790679 0.263876 -4.220303 17 H 1.0000 0 1.008 -4.836238 -3.104745 -2.998213 18 H 1.0000 0 1.008 -6.109860 -3.587303 1.620042 19 H 1.0000 0 1.008 -5.426526 -0.023360 4.573182 20 H 1.0000 0 1.008 -4.660908 3.862464 1.307689 21 H 1.0000 0 1.008 -2.239400 3.222166 3.468614 22 H 1.0000 0 1.008 6.142099 -4.040413 -1.684443 23 H 1.0000 0 1.008 8.796512 -2.771398 0.265734 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506285090701 0.00000000 0.00000000 C 2 1 0 1.539351607094 111.73832209 0.00000000 C 3 2 1 1.549208443304 114.27534690 169.26821199 C 4 3 2 1.514885509242 109.80009263 56.27760644 C 5 4 3 1.352782239294 121.27699704 92.80548498 C 6 5 4 1.471168740688 119.95467208 4.37044681 C 7 6 5 1.350665773382 119.98726734 13.57289753 C 8 7 6 1.499063057368 121.53742046 359.19008730 C 1 2 3 1.344178159973 124.56790628 116.77811417 H 1 2 3 1.105169757956 116.91539926 298.07404616 H 2 1 3 1.115807780320 108.76823552 119.74487633 H 2 1 3 1.108040319020 109.95395860 236.53138290 H 3 2 1 1.112268701615 109.03687678 291.41435728 H 3 2 1 1.112722370388 109.73566203 46.98816809 H 4 3 2 1.112224709946 106.65046956 298.76736095 H 5 4 3 1.102445235960 117.49042626 277.39059886 H 6 5 4 1.101104383193 120.98612461 184.45409025 H 7 6 5 1.100950813752 119.12967957 190.51791195 H 8 7 6 1.103352711819 120.56582460 175.22641606 H 9 8 7 1.118332277603 109.53828333 96.91761968 H 9 8 7 1.112699603181 110.58928981 210.21472198 H 10 1 2 1.103177827097 122.36315533 1.16135270 H 10 1 2 1.102210863348 121.87035707 181.19456044 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846466301034 0.00000000 0.00000000 C 2 1 0 2.908952961220 111.73832209 0.00000000 C 3 2 1 2.927579682204 114.27534690 169.26821199 C 4 3 2 2.862718736713 109.80009263 56.27760644 C 5 4 3 2.556387951099 121.27699704 92.80548498 C 6 5 4 2.780106016686 119.95467208 4.37044681 C 7 6 5 2.552388410153 119.98726734 13.57289753 C 8 7 6 2.832818635904 121.53742046 359.19008730 C 1 2 3 2.540128597547 124.56790628 116.77811417 H 1 2 3 2.088468174030 116.91539926 298.07404616 H 2 1 3 2.108571122903 108.76823552 119.74487633 H 2 1 3 2.093892748291 109.95395860 236.53138290 H 3 2 1 2.101883233385 109.03687678 291.41435728 H 3 2 1 2.102740543120 109.73566203 46.98816809 H 4 3 2 2.101800101178 106.65046956 298.76736095 H 5 4 3 2.083319573610 117.49042626 277.39059886 H 6 5 4 2.080785729094 120.98612461 184.45409025 H 7 6 5 2.080495524910 119.12967957 190.51791195 H 8 7 6 2.085034454456 120.56582460 175.22641606 H 9 8 7 2.113341731394 109.53828333 96.91761968 H 9 8 7 2.102697519335 110.58928981 210.21472198 H 10 1 2 2.084703970228 122.36315533 1.16135270 H 10 1 2 2.082876673561 121.87035707 181.19456044 ************************************************************ * 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 ... 4709 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11815 la=0 lb=0: 1562 shell pairs la=1 lb=0: 1779 shell pairs la=1 lb=1: 526 shell pairs la=2 lb=0: 508 shell pairs la=2 lb=1: 289 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 = 9.64 MB left = 4086.36 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= 493.390278736532 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.245e-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 ... 104724 Total number of batches ... 1647 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: 27.6 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 -388.6092487087458949 0.00e+00 1.35e-03 9.18e-03 3.97e-02 0.700 0.1 2 -388.6128468991720410 -3.60e-03 1.27e-03 8.72e-03 3.07e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6156568847629842 -2.81e-03 1.00e-03 6.83e-03 2.22e-02 0.700 0.1 4 -388.6176597521831582 -2.00e-03 2.47e-03 1.67e-02 1.58e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6223544048722260 -4.69e-03 9.69e-05 9.56e-04 3.87e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6223576063928249 -3.20e-06 8.83e-05 9.82e-04 1.32e-04 0.1 7 -388.6223583251746732 -7.19e-07 2.58e-05 1.76e-04 4.66e-05 0.1 8 -388.6223582281792233 9.70e-08 1.86e-05 1.30e-04 1.02e-04 0.1 9 -388.6223583663989984 -1.38e-07 1.30e-05 6.60e-05 1.96e-05 0.1 10 -388.6223583459809561 2.04e-08 8.22e-06 5.13e-05 2.22e-05 0.1 11 -388.6223583754535866 -2.95e-08 3.14e-06 2.97e-05 5.14e-06 0.1 12 -388.6223583735376224 1.92e-09 1.96e-06 2.28e-05 1.34e-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 : -388.62235837582830 Eh -10574.95199 eV Components: Nuclear Repulsion : 493.39027873653151 Eh 13425.83204 eV Electronic Energy : -882.01263711235981 Eh -24000.78403 eV One Electron Energy: -1501.03156495822395 Eh -40845.14541 eV Two Electron Energy: 619.01892784586414 Eh 16844.36138 eV Virial components: Potential Energy : -772.53651485717171 Eh -21021.78730 eV Kinetic Energy : 383.91415648134341 Eh 10446.83530 eV Virial Ratio : 2.01226368399029 DFT components: N(Alpha) : 37.000085284500 electrons N(Beta) : 37.000085284500 electrons N(Total) : 74.000170568999 electrons E(X) : -56.324804742174 Eh E(C) : -2.427612678899 Eh E(XC) : -58.752417421074 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.9160e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2828e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.9626e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.8699e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3441e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6544e-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: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023716854 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.646075230108 ------------------------- -------------------- ************************************************************ * 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 : 0.000359949 -0.000017649 0.000004743 2 C : 0.000332546 0.000055795 -0.000165323 3 C : 0.000272690 0.000168384 0.000143867 4 C : -0.000051514 0.000271908 -0.000044261 5 C : -0.000205853 -0.000023913 -0.000388655 6 C : -0.000357458 -0.000313643 -0.000270208 7 C : -0.000383636 -0.000312510 0.000099890 8 C : -0.000344691 -0.000031054 0.000335409 9 C : -0.000181016 0.000323856 0.000245273 10 C : 0.000338343 -0.000225967 -0.000019791 11 H : 0.000091815 0.000001361 0.000009709 12 H : 0.000097924 0.000047799 -0.000052617 13 H : 0.000118124 -0.000023374 -0.000047402 14 H : 0.000081558 -0.000014317 0.000061335 15 H : 0.000083379 0.000064014 0.000065712 16 H : -0.000006802 0.000122868 -0.000038696 17 H : -0.000053012 -0.000006443 -0.000169352 18 H : -0.000063343 -0.000091264 -0.000086290 19 H : -0.000075882 -0.000095947 0.000036535 20 H : -0.000076654 -0.000014148 0.000117040 21 H : -0.000070606 0.000117845 0.000053192 22 H : -0.000034728 0.000098488 0.000106914 23 H : 0.000075535 -0.000065012 -0.000006333 24 H : 0.000053333 -0.000037077 0.000009310 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 ... 0.0014300795 RMS gradient ... 0.0001685365 MAX gradient ... 0.0003886555 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001700302 0.004590259 0.003710877 2 C : -0.003784275 -0.004624124 -0.004650847 3 C : 0.002249926 0.002602764 0.000172069 4 C : -0.002711270 -0.000626604 0.003789563 5 C : -0.002310930 -0.002917915 0.004154565 6 C : 0.001327494 0.001213881 -0.005418669 7 C : 0.000558363 0.002572726 0.007411996 8 C : 0.003254295 -0.001814202 -0.008326398 9 C : -0.002080347 -0.004875586 -0.003081745 10 C : -0.003128347 0.001354317 -0.001269593 11 H : 0.000852543 -0.001248883 -0.000324578 12 H : 0.000408644 0.000225814 0.000277188 13 H : 0.000321798 0.000496677 0.000194493 14 H : -0.000237046 -0.000293797 0.000041650 15 H : -0.000103550 -0.000949225 0.000528635 16 H : 0.000149085 -0.000158526 0.000149958 17 H : 0.001116072 0.001283669 0.000214295 18 H : 0.000042392 0.000068122 0.000246050 19 H : 0.000241791 0.000023899 -0.000096579 20 H : -0.000462413 0.001378097 0.000213340 21 H : 0.001019712 0.002324835 0.002115137 22 H : -0.000155465 0.001263855 -0.000317980 23 H : 0.001663346 -0.000888358 0.000418940 24 H : 0.000067882 -0.001001693 -0.000152366 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0006307454 0.0005464750 -0.0000513785 Norm of the Cartesian gradient ... 0.0203905373 RMS gradient ... 0.0024030479 MAX gradient ... 0.0083263984 ------- TIMINGS ------- Total SCF gradient time .... 0.697 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.025 sec ( 3.7%) RI-J Coulomb gradient .... 0.142 sec ( 20.4%) XC gradient .... 0.496 sec ( 71.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.646075230 Eh Current gradient norm .... 0.020390537 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 .... 0.970906748 Lowest eigenvalues of augmented Hessian: -0.000959726 0.001625119 0.008441547 0.011392799 0.012909332 Length of the computed step .... 0.246633265 The final length of the internal step .... 0.246633265 Converting the step to Cartesian space: Initial RMS(Int)= 0.0229986706 Transforming coordinates: Iter 0: RMS(Cart)= 0.0678506884 RMS(Int)= 0.5812408114 Iter 5: RMS(Cart)= 0.0000000530 RMS(Int)= 0.0000000269 done Storing new coordinates .... done The predicted energy change is .... -0.000509052 Previously predicted energy change .... -0.000802323 Actually observed energy change .... -0.000847348 Ratio of predicted to observed change .... 1.056117905 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008473476 0.0000050000 NO RMS gradient 0.0013019225 0.0001000000 NO MAX gradient 0.0048460061 0.0003000000 NO RMS step 0.0229986706 0.0020000000 NO MAX step 0.0685102290 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0104 Max(Angles) 2.02 Max(Dihed) 3.93 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) 1.5063 0.001416 0.0045 1.5108 2. B(C 2,C 1) 1.5394 0.000183 -0.0041 1.5353 3. B(C 3,C 2) 1.5492 -0.000423 0.0104 1.5596 4. B(C 4,C 3) 1.5149 -0.001379 -0.0005 1.5144 5. B(C 5,C 4) 1.3528 -0.003023 0.0067 1.3595 6. B(C 6,C 5) 1.4712 0.002203 0.0066 1.4778 7. B(C 7,C 6) 1.3507 -0.004846 0.0079 1.3585 8. B(C 8,C 7) 1.4991 -0.004011 0.0064 1.5055 9. B(C 8,C 3) 1.5349 -0.004526 0.0086 1.5435 10. B(C 9,C 0) 1.3442 -0.000109 0.0037 1.3479 11. B(H 10,C 0) 1.1052 -0.000711 0.0019 1.1070 12. B(H 11,C 1) 1.1158 0.000048 0.0009 1.1168 13. B(H 12,C 1) 1.1080 -0.000589 0.0013 1.1094 14. B(H 13,C 2) 1.1123 0.000315 -0.0008 1.1114 15. B(H 14,C 2) 1.1127 -0.000294 0.0015 1.1142 16. B(H 15,C 3) 1.1122 -0.000175 -0.0011 1.1111 17. B(H 16,C 4) 1.1024 0.000276 0.0000 1.1025 18. B(H 17,C 5) 1.1011 -0.000222 0.0004 1.1015 19. B(H 18,C 6) 1.1010 -0.000173 0.0008 1.1017 20. B(H 19,C 7) 1.1034 0.000336 -0.0004 1.1029 21. B(H 20,C 8) 1.1183 0.000430 -0.0021 1.1162 22. B(H 21,C 8) 1.1127 0.000190 -0.0019 1.1108 23. B(H 22,C 9) 1.1032 -0.000167 0.0005 1.1036 24. B(H 23,C 9) 1.1022 0.000155 0.0004 1.1026 25. A(C 9,C 0,H 10) 118.50 -0.000071 0.82 119.33 26. A(C 1,C 0,C 9) 124.57 -0.002698 -0.20 124.37 27. A(C 1,C 0,H 10) 116.92 0.002769 -0.62 116.29 28. A(C 2,C 1,H 12) 110.80 0.001092 0.10 110.90 29. A(C 2,C 1,H 11) 108.49 0.000721 1.02 109.52 30. A(C 0,C 1,H 11) 108.77 -0.000017 -0.73 108.04 31. A(H 11,C 1,H 12) 106.94 -0.000165 -0.22 106.71 32. A(C 0,C 1,H 12) 109.95 0.001215 -1.03 108.92 33. A(C 0,C 1,C 2) 111.74 -0.002759 0.85 112.59 34. A(H 13,C 2,H 14) 105.90 -0.000951 0.24 106.14 35. A(C 3,C 2,H 14) 108.63 0.001228 -0.57 108.06 36. A(C 1,C 2,C 3) 114.28 -0.001440 0.60 114.88 37. A(C 1,C 2,H 14) 109.74 0.000836 0.51 110.25 38. A(C 3,C 2,H 13) 108.93 0.000491 -0.48 108.45 39. A(C 1,C 2,H 13) 109.04 -0.000140 -0.34 108.70 40. A(C 2,C 3,C 4) 109.80 -0.001970 -0.08 109.72 41. A(C 2,C 3,H 15) 106.65 -0.000390 -0.64 106.01 42. A(C 8,C 3,H 15) 108.52 -0.000452 0.60 109.11 43. A(C 4,C 3,C 8) 111.08 0.000276 -0.39 110.69 44. A(C 2,C 3,C 8) 112.01 0.002131 -0.51 111.50 45. A(C 4,C 3,H 15) 108.62 0.000360 1.10 109.72 46. A(C 5,C 4,H 16) 121.07 0.000951 -1.28 119.79 47. A(C 3,C 4,H 16) 117.49 -0.002583 1.08 118.57 48. A(C 3,C 4,C 5) 121.28 0.001635 0.14 121.41 49. A(C 6,C 5,H 17) 119.06 0.001303 -0.35 118.71 50. A(C 4,C 5,H 17) 120.99 0.001520 0.32 121.30 51. A(C 4,C 5,C 6) 119.95 -0.002823 0.04 119.99 52. A(C 5,C 6,H 18) 119.13 0.000379 -0.00 119.13 53. A(C 5,C 6,C 7) 119.99 -0.001030 -0.26 119.72 54. A(C 7,C 6,H 18) 120.81 0.000637 0.30 121.11 55. A(C 6,C 7,C 8) 121.54 0.003288 -0.15 121.39 56. A(C 8,C 7,H 19) 117.78 -0.002797 0.78 118.56 57. A(C 6,C 7,H 19) 120.57 -0.000496 -0.67 119.89 58. A(C 3,C 8,C 7) 112.77 -0.001738 -0.25 112.52 59. A(H 20,C 8,H 21) 103.37 -0.001858 1.02 104.39 60. A(C 7,C 8,H 21) 110.59 0.001341 0.42 111.01 61. A(C 3,C 8,H 21) 109.16 -0.000029 0.99 110.15 62. A(C 7,C 8,H 20) 109.54 0.001310 -1.28 108.26 63. A(C 3,C 8,H 20) 111.00 0.001009 -0.76 110.24 64. A(H 22,C 9,H 23) 115.77 -0.002020 2.02 117.79 65. A(C 0,C 9,H 23) 121.87 0.000037 -0.85 121.02 66. A(C 0,C 9,H 22) 122.36 0.001984 -1.17 121.19 67. D(C 2,C 1,C 0,C 9) 116.78 0.000393 -0.05 116.73 68. D(H 11,C 1,C 0,H 10) 57.82 -0.000432 1.07 58.89 69. D(C 2,C 1,C 0,H 10) -61.93 0.000392 -0.26 -62.18 70. D(H 11,C 1,C 0,C 9) -123.48 -0.000431 1.28 -122.19 71. D(H 12,C 1,C 0,C 9) -6.69 0.000046 -0.03 -6.72 72. D(C 3,C 2,C 1,H 11) 49.36 0.000617 3.65 53.01 73. D(H 13,C 2,C 1,H 12) 54.40 -0.000702 2.82 57.22 74. D(C 3,C 2,C 1,C 0) 169.27 -0.000631 3.93 173.19 75. D(H 13,C 2,C 1,C 0) -68.59 -0.001095 3.48 -65.11 76. D(H 13,C 2,C 1,H 11) 171.51 0.000153 3.20 174.70 77. D(C 3,C 2,C 1,H 12) -67.74 -0.000238 3.27 -64.48 78. D(C 4,C 3,C 2,H 14) 179.16 -0.000036 3.38 182.54 79. D(C 8,C 3,C 2,C 1) -179.81 -0.000626 1.79 -178.02 80. D(C 4,C 3,C 2,C 1) 56.28 -0.001050 2.73 59.01 81. D(C 4,C 3,C 2,H 13) -65.93 -0.000243 3.10 -62.82 82. D(C 8,C 3,C 2,H 14) -56.93 0.000388 2.44 -54.49 83. D(C 8,C 3,C 2,H 13) 57.98 0.000180 2.16 60.15 84. D(C 5,C 4,C 3,H 15) -150.92 -0.000630 1.30 -149.62 85. D(C 5,C 4,C 3,C 8) -31.64 -0.000793 2.44 -29.20 86. D(C 5,C 4,C 3,C 2) 92.81 0.000722 1.50 94.31 87. D(H 16,C 4,C 3,C 8) 152.94 -0.000857 2.55 155.49 88. D(H 16,C 4,C 3,C 2) -82.61 0.000658 1.61 -81.00 89. D(H 17,C 5,C 4,H 16) -0.29 0.000015 0.05 -0.24 90. D(H 17,C 5,C 4,C 3) -175.55 0.000108 0.11 -175.43 91. D(C 6,C 5,C 4,H 16) 179.62 -0.000239 -0.22 179.41 92. D(C 6,C 5,C 4,C 3) 4.37 -0.000146 -0.16 4.21 93. D(H 18,C 6,C 5,H 17) 10.44 -0.000112 -1.15 9.29 94. D(H 18,C 6,C 5,C 4) -169.48 0.000137 -0.88 -170.36 95. D(C 7,C 6,C 5,H 17) -166.51 0.000167 -2.26 -168.77 96. D(C 7,C 6,C 5,C 4) 13.57 0.000416 -1.99 11.58 97. D(C 8,C 7,C 6,C 5) -0.81 -0.000316 1.40 0.59 98. D(H 19,C 7,C 6,H 18) -1.67 -0.000219 0.30 -1.37 99. D(H 19,C 7,C 6,C 5) 175.23 -0.000513 1.41 176.64 100. D(C 8,C 7,C 6,H 18) -177.70 -0.000022 0.28 -177.42 101. D(H 21,C 8,C 7,C 6) -149.79 0.000054 -0.21 -150.00 102. D(H 20,C 8,C 7,H 19) -79.22 0.000926 -0.97 -80.20 103. D(C 3,C 8,C 7,H 19) 156.62 -0.000123 1.20 157.82 104. D(C 3,C 8,C 7,C 6) -27.24 -0.000235 1.17 -26.07 105. D(H 20,C 8,C 3,H 15) 37.07 -0.000873 1.02 38.09 106. D(H 20,C 8,C 3,C 4) -82.27 -0.001196 -0.44 -82.71 107. D(H 20,C 8,C 3,C 2) 154.54 -0.000384 0.33 154.87 108. D(H 20,C 8,C 7,C 6) 96.92 0.000814 -1.00 95.92 109. D(C 7,C 8,C 3,H 15) 160.42 0.000326 -1.44 158.98 110. D(C 7,C 8,C 3,C 4) 41.08 0.000003 -2.90 38.18 111. D(C 7,C 8,C 3,C 2) -82.11 0.000815 -2.13 -84.24 112. D(H 23,C 9,C 0,H 10) -0.12 0.000187 -0.47 -0.59 113. D(H 23,C 9,C 0,C 1) -178.81 0.000154 -0.67 -179.47 114. D(H 22,C 9,C 0,H 10) 179.85 0.000095 -0.27 179.57 115. D(H 22,C 9,C 0,C 1) 1.16 0.000061 -0.47 0.69 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.401 %) Internal coordinates : 0.000 s ( 0.441 %) B/P matrices and projection : 0.001 s (17.228 %) Hessian update/contruction : 0.000 s ( 4.788 %) Making the step : 0.001 s (13.622 %) Converting the step to Cartesian: 0.000 s ( 1.542 %) Storing new data : 0.000 s ( 0.401 %) Checking convergence : 0.000 s ( 0.421 %) Final printing : 0.003 s (61.158 %) Total time : 0.005 s Time for energy+gradient : 5.322 s Time for complete geometry iter : 5.949 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.037534 -0.137014 -0.154890 C 1.690574 0.223710 -0.736298 C 0.626247 0.461129 0.344437 C -0.738838 0.997749 -0.185635 C -1.312442 0.016049 -1.187805 C -2.197821 -0.948616 -0.824850 C -2.704070 -1.008807 0.559995 C -2.478087 0.027004 1.407280 C -1.727449 1.258549 0.973356 C 3.661170 -1.315346 -0.353512 H 3.515084 0.627745 0.487474 H 1.814924 1.150101 -1.347418 H 1.373745 -0.578222 -1.434331 H 0.443939 -0.494879 0.881184 H 1.005767 1.177764 1.108546 H -0.516159 1.960500 -0.693702 H -0.934424 0.045084 -2.223026 H -2.548427 -1.702297 -1.547576 H -3.291270 -1.885192 0.877756 H -2.905821 0.004879 2.423637 H -2.475634 2.029742 0.671047 H -1.190089 1.716174 1.831055 H 3.209794 -2.102056 -0.982276 H 4.641755 -1.523746 0.105552 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.740107 -0.258919 -0.292700 1 C 6.0000 0 12.011 3.194723 0.422750 -1.391402 2 C 6.0000 0 12.011 1.183435 0.871408 0.650891 3 C 6.0000 0 12.011 -1.396201 1.885472 -0.350800 4 C 6.0000 0 12.011 -2.480157 0.030329 -2.244625 5 C 6.0000 0 12.011 -4.153280 -1.792625 -1.558741 6 C 6.0000 0 12.011 -5.109952 -1.906369 1.058238 7 C 6.0000 0 12.011 -4.682906 0.051030 2.659374 8 C 6.0000 0 12.011 -3.264406 2.378314 1.839376 9 C 6.0000 0 12.011 6.918609 -2.485644 -0.668040 10 H 1.0000 0 1.008 6.642546 1.186266 0.921191 11 H 1.0000 0 1.008 3.429709 2.173376 -2.546251 12 H 1.0000 0 1.008 2.596003 -1.092682 -2.710492 13 H 1.0000 0 1.008 0.838924 -0.935186 1.665197 14 H 1.0000 0 1.008 1.900624 2.225651 2.094849 15 H 1.0000 0 1.008 -0.975399 3.704807 -1.310907 16 H 1.0000 0 1.008 -1.765806 0.085196 -4.200911 17 H 1.0000 0 1.008 -4.815830 -3.216876 -2.924494 18 H 1.0000 0 1.008 -6.219599 -3.562497 1.658719 19 H 1.0000 0 1.008 -5.491205 0.009221 4.580010 20 H 1.0000 0 1.008 -4.678270 3.835656 1.268096 21 H 1.0000 0 1.008 -2.248943 3.243099 3.460193 22 H 1.0000 0 1.008 6.065632 -3.972311 -1.856232 23 H 1.0000 0 1.008 8.771645 -2.879462 0.199465 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.510780348817 0.00000000 0.00000000 C 2 1 0 1.535301093334 112.58734601 0.00000000 C 3 2 1 1.559612936125 114.88082907 173.20280023 C 4 3 2 1.515618514520 109.45878882 58.77585331 C 5 4 3 1.358753293654 121.99467196 94.21430477 C 6 5 4 1.475706240951 120.21011625 4.28647016 C 7 6 5 1.357153160195 119.84250439 11.71315003 C 8 7 6 1.506137700303 121.81630196 0.52272871 C 1 2 3 1.347901264843 124.36919384 116.73355443 H 1 2 3 1.107041788884 116.29286782 297.82437909 H 2 1 3 1.116750122102 108.02235020 121.05727634 H 2 1 3 1.109380556987 108.91538137 236.56705520 H 3 2 1 1.111434144187 108.70184420 294.89475390 H 3 2 1 1.114209852890 110.24732906 50.84566829 H 4 3 2 1.111128736126 106.14819133 300.61921352 H 5 4 3 1.102463169922 118.29885722 278.99767434 H 6 5 4 1.101495151550 121.19296340 184.65339046 H 7 6 5 1.101737939519 119.07441745 189.66569077 H 8 7 6 1.102917443654 119.69776625 176.56131199 H 9 8 7 1.116202694982 107.99342683 95.94897125 H 9 8 7 1.110776232359 110.82507114 209.73777068 H 10 1 2 1.103629439796 121.19050319 0.69354729 H 10 1 2 1.102594964057 121.02106716 180.52705140 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.854961107775 0.00000000 0.00000000 C 2 1 0 2.901298599512 112.58734601 0.00000000 C 3 2 1 2.947241324197 114.88082907 173.20280023 C 4 3 2 2.864103915942 109.45878882 58.77585331 C 5 4 3 2.567671608569 121.99467196 94.21430477 C 6 5 4 2.788680649515 120.21011625 4.28647016 C 7 6 5 2.564647794553 119.84250439 11.71315003 C 8 7 6 2.846187773546 121.81630196 0.52272871 C 1 2 3 2.547164246119 124.36919384 116.73355443 H 1 2 3 2.092005799797 116.29286782 297.82437909 H 2 1 3 2.110351890796 108.02235020 121.05727634 H 2 1 3 2.096425431002 108.91538137 236.56705520 H 3 2 1 2.100306148402 108.70184420 294.89475390 H 3 2 1 2.105551477679 110.24732906 50.84566829 H 4 3 2 2.099729010808 106.14819133 300.61921352 H 5 4 3 2.083353463887 118.29885722 278.99767434 H 6 5 4 2.081524174271 121.19296340 184.65339046 H 7 6 5 2.081982977042 119.07441745 189.66569077 H 8 7 6 2.084211916830 119.69776625 176.56131199 H 9 8 7 2.109317403461 107.99342683 95.94897125 H 9 8 7 2.099062875227 110.82507114 209.73777068 H 10 1 2 2.085557394546 121.19050319 0.69354729 H 10 1 2 2.083602518708 121.02106716 180.52705140 ************************************************************ * 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 ... 4695 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11775 la=0 lb=0: 1560 shell pairs la=1 lb=0: 1771 shell pairs la=1 lb=1: 524 shell pairs la=2 lb=0: 507 shell pairs la=2 lb=1: 288 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 = 9.62 MB left = 4086.38 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= 491.324595691218 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.327e-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 ... 104782 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: 27.6 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 -388.6183889657668260 0.00e+00 6.95e-04 4.03e-03 2.03e-02 0.700 0.1 2 -388.6195668575295485 -1.18e-03 6.52e-04 3.88e-03 1.58e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6204736402569324 -9.07e-04 5.14e-04 3.03e-03 1.15e-02 0.700 0.1 4 -388.6211172477713944 -6.44e-04 1.28e-03 7.53e-03 8.25e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6226281857149161 -1.51e-03 5.75e-05 3.57e-04 2.02e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6226292950129846 -1.11e-06 5.21e-05 2.49e-04 6.53e-05 0.1 7 -388.6226294475527538 -1.53e-07 2.56e-05 1.59e-04 8.41e-05 0.1 8 -388.6226296326055945 -1.85e-07 1.30e-05 6.88e-05 2.05e-05 0.1 9 -388.6226296425500095 -9.94e-09 7.98e-06 6.50e-05 3.63e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62262965187244 Eh -10574.95937 eV Components: Nuclear Repulsion : 491.32459569121772 Eh 13369.62195 eV Electronic Energy : -879.94722534309017 Eh -23944.58132 eV One Electron Energy: -1496.92072098302174 Eh -40733.28366 eV Two Electron Energy: 616.97349563993157 Eh 16788.70234 eV Virial components: Potential Energy : -772.43858176726144 Eh -21019.12240 eV Kinetic Energy : 383.81595211538894 Eh 10444.16303 eV Virial Ratio : 2.01252339177148 DFT components: N(Alpha) : 37.000074445235 electrons N(Beta) : 37.000074445235 electrons N(Total) : 74.000148890471 electrons E(X) : -56.302154404251 Eh E(C) : -2.425481423573 Eh E(XC) : -58.727635827824 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.9444e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.5038e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.9769e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.0226e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.6331e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0960e-04 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: 13.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023557325 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.646186977034 ------------------------- -------------------- ************************************************************ * 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 : 0.000355527 -0.000020435 0.000009205 2 C : 0.000330415 0.000069243 -0.000157528 3 C : 0.000270139 0.000174903 0.000141735 4 C : -0.000049692 0.000270690 -0.000049685 5 C : -0.000204887 -0.000038179 -0.000388012 6 C : -0.000347587 -0.000321750 -0.000266222 7 C : -0.000380908 -0.000309535 0.000101635 8 C : -0.000346336 -0.000026439 0.000334553 9 C : -0.000178685 0.000324947 0.000241181 10 C : 0.000331706 -0.000230525 -0.000026051 11 H : 0.000090232 -0.000000090 0.000011767 12 H : 0.000097041 0.000052317 -0.000048833 13 H : 0.000116586 -0.000017155 -0.000045516 14 H : 0.000083583 -0.000012043 0.000058805 15 H : 0.000080648 0.000065057 0.000065692 16 H : -0.000007034 0.000120704 -0.000041058 17 H : -0.000053553 -0.000013771 -0.000168176 18 H : -0.000060261 -0.000092374 -0.000083303 19 H : -0.000074996 -0.000092881 0.000036660 20 H : -0.000075541 -0.000012921 0.000115470 21 H : -0.000069872 0.000116394 0.000051648 22 H : -0.000034465 0.000098662 0.000106058 23 H : 0.000076031 -0.000066387 -0.000008405 24 H : 0.000051907 -0.000038430 0.000008379 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 ... 0.0014226153 RMS gradient ... 0.0001676568 MAX gradient ... 0.0003880118 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.003023098 0.004731339 0.003150476 2 C : -0.006843109 -0.002315269 -0.001668829 3 C : 0.005232757 0.000818570 -0.000224919 4 C : -0.005010146 0.004183777 -0.002258381 5 C : 0.002427959 0.001434454 0.003741207 6 C : -0.000164073 -0.002953582 -0.008419764 7 C : -0.003678939 -0.003082782 0.006496854 8 C : 0.001871677 0.003040634 -0.002799598 9 C : 0.000440079 -0.000203902 0.002174780 10 C : -0.000119318 -0.004984518 -0.002422496 11 H : 0.000155428 0.000375239 0.000186441 12 H : 0.001833910 0.000121050 -0.000441273 13 H : 0.001217977 -0.000144136 -0.000193957 14 H : -0.000085365 -0.000157205 -0.000746707 15 H : -0.000703805 -0.000056762 0.001291613 16 H : 0.001518938 -0.000519421 0.000714603 17 H : -0.000135220 -0.000412019 -0.000185319 18 H : -0.000503621 -0.000641970 0.000691989 19 H : -0.000041596 -0.000685837 -0.000221242 20 H : -0.000654566 -0.000247441 -0.000203031 21 H : 0.000816234 0.000010089 0.001119783 22 H : -0.000619601 0.000668832 -0.000309974 23 H : -0.000663008 -0.000020415 -0.000328883 24 H : 0.000684309 0.001041275 0.000856626 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0004371621 0.0001777928 0.0002214512 Norm of the Cartesian gradient ... 0.0203619794 RMS gradient ... 0.0023996823 MAX gradient ... 0.0084197643 ------- TIMINGS ------- Total SCF gradient time .... 0.685 sec Densities .... 0.001 sec ( 0.2%) One electron gradient .... 0.025 sec ( 3.7%) RI-J Coulomb gradient .... 0.144 sec ( 21.0%) XC gradient .... 0.482 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 .... -388.646186977 Eh Current gradient norm .... 0.020361979 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 .... 0.932948837 Lowest eigenvalues of augmented Hessian: -0.001314010 0.002644184 0.010101817 0.011388098 0.013843136 Length of the computed step .... 0.385882879 The final length of the internal step .... 0.385882879 Converting the step to Cartesian space: Initial RMS(Int)= 0.0359837640 Transforming coordinates: Iter 0: RMS(Cart)= 0.0833078738 RMS(Int)= 0.0354185119 Iter 5: RMS(Cart)= 0.0000000748 RMS(Int)= 0.0000000544 done Storing new coordinates .... done The predicted energy change is .... -0.000754837 Previously predicted energy change .... -0.000509052 Actually observed energy change .... -0.000111747 Ratio of predicted to observed change .... 0.219519548 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001117469 0.0000050000 NO RMS gradient 0.0012666474 0.0001000000 NO MAX gradient 0.0055732116 0.0003000000 NO RMS step 0.0359837640 0.0020000000 NO MAX step 0.1152611500 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0106 Max(Angles) 1.08 Max(Dihed) 6.60 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) 1.5108 0.003028 -0.0078 1.5030 2. B(C 2,C 1) 1.5353 0.000296 0.0032 1.5385 3. B(C 3,C 2) 1.5596 0.003296 -0.0074 1.5522 4. B(C 4,C 3) 1.5156 0.001088 0.0046 1.5202 5. B(C 5,C 4) 1.3588 0.003597 -0.0012 1.3576 6. B(C 6,C 5) 1.4757 0.005573 -0.0106 1.4651 7. B(C 7,C 6) 1.3572 0.002461 0.0002 1.3574 8. B(C 8,C 7) 1.5061 0.000448 0.0044 1.5105 9. B(C 8,C 3) 1.5455 0.000730 0.0028 1.5484 10. B(C 9,C 0) 1.3479 0.003705 -0.0027 1.3452 11. B(H 10,C 0) 1.1070 0.000434 0.0005 1.1076 12. B(H 11,C 1) 1.1168 0.000546 -0.0009 1.1159 13. B(H 12,C 1) 1.1094 -0.000124 0.0010 1.1104 14. B(H 13,C 2) 1.1114 -0.000209 -0.0006 1.1109 15. B(H 14,C 2) 1.1142 0.000610 -0.0001 1.1141 16. B(H 15,C 3) 1.1111 -0.000472 0.0006 1.1117 17. B(H 16,C 4) 1.1025 0.000118 -0.0008 1.1016 18. B(H 17,C 5) 1.1015 0.000145 0.0004 1.1019 19. B(H 18,C 6) 1.1017 0.000502 -0.0001 1.1016 20. B(H 19,C 7) 1.1029 0.000070 -0.0009 1.1020 21. B(H 20,C 8) 1.1162 -0.000846 0.0009 1.1171 22. B(H 21,C 8) 1.1108 -0.000261 -0.0001 1.1107 23. B(H 22,C 9) 1.1036 0.000477 0.0002 1.1038 24. B(H 23,C 9) 1.1026 0.000767 -0.0008 1.1018 25. A(C 9,C 0,H 10) 119.33 0.001576 -0.65 118.68 26. A(C 1,C 0,C 9) 124.37 -0.002987 1.02 125.39 27. A(C 1,C 0,H 10) 116.29 0.001414 -0.38 115.92 28. A(C 2,C 1,H 12) 110.90 0.001155 -0.80 110.10 29. A(C 2,C 1,H 11) 109.52 0.001387 -0.90 108.62 30. A(C 0,C 1,H 11) 108.02 -0.001545 1.08 109.10 31. A(H 11,C 1,H 12) 106.69 -0.000182 -0.05 106.63 32. A(C 0,C 1,H 12) 108.92 -0.000664 0.30 109.21 33. A(C 0,C 1,C 2) 112.59 -0.000225 0.34 112.93 34. A(H 13,C 2,H 14) 106.14 -0.000302 0.31 106.44 35. A(C 3,C 2,H 14) 108.05 -0.000285 -0.08 107.97 36. A(C 1,C 2,C 3) 114.88 0.000706 -0.16 114.72 37. A(C 1,C 2,H 14) 110.25 0.001025 -0.97 109.28 38. A(C 3,C 2,H 13) 108.45 -0.000252 0.43 108.89 39. A(C 1,C 2,H 13) 108.70 -0.000982 0.50 109.20 40. A(C 2,C 3,C 4) 109.46 -0.001761 0.43 109.89 41. A(C 2,C 3,H 15) 106.15 -0.001218 1.08 107.23 42. A(C 8,C 3,H 15) 108.96 0.000573 -0.38 108.58 43. A(C 4,C 3,C 8) 111.29 -0.000118 0.01 111.29 44. A(C 2,C 3,C 8) 111.29 0.001442 -0.46 110.83 45. A(C 4,C 3,H 15) 109.56 0.001061 -0.66 108.90 46. A(C 5,C 4,H 16) 119.54 -0.001740 0.76 120.30 47. A(C 3,C 4,H 16) 118.30 -0.000889 0.01 118.31 48. A(C 3,C 4,C 5) 121.99 0.002658 -0.75 121.24 49. A(C 6,C 5,H 17) 118.60 0.000208 -0.13 118.46 50. A(C 4,C 5,H 17) 121.19 0.002363 -0.69 120.50 51. A(C 4,C 5,C 6) 120.21 -0.002570 0.82 121.03 52. A(C 5,C 6,H 18) 119.07 0.000481 -0.12 118.95 53. A(C 5,C 6,C 7) 119.84 -0.001974 0.57 120.41 54. A(C 7,C 6,H 18) 121.05 0.001496 -0.45 120.60 55. A(C 6,C 7,C 8) 121.82 0.003187 -0.97 120.85 56. A(C 8,C 7,H 19) 118.37 -0.001056 0.39 118.76 57. A(C 6,C 7,H 19) 119.70 -0.002115 0.60 120.30 58. A(C 3,C 8,C 7) 113.38 -0.000593 0.56 113.94 59. A(H 20,C 8,H 21) 104.40 -0.001015 0.58 104.98 60. A(C 7,C 8,H 21) 110.83 0.000809 -0.14 110.68 61. A(C 3,C 8,H 21) 109.82 0.000553 -0.51 109.31 62. A(C 7,C 8,H 20) 107.99 -0.000007 -0.23 107.76 63. A(C 3,C 8,H 20) 110.01 0.000210 -0.34 109.68 64. A(H 22,C 9,H 23) 117.79 0.001296 -1.04 116.75 65. A(C 0,C 9,H 23) 121.02 -0.001404 0.69 121.71 66. A(C 0,C 9,H 22) 121.19 0.000108 0.35 121.54 67. D(C 2,C 1,C 0,C 9) 116.73 0.000005 -0.54 116.19 68. D(H 11,C 1,C 0,H 10) 58.88 0.000319 -0.54 58.35 69. D(C 2,C 1,C 0,H 10) -62.18 -0.000224 -0.28 -62.46 70. D(H 11,C 1,C 0,C 9) -122.21 0.000549 -0.79 -123.00 71. D(H 12,C 1,C 0,C 9) -6.70 -0.000840 0.03 -6.67 72. D(C 3,C 2,C 1,H 11) 53.00 0.001052 -1.89 51.11 73. D(H 13,C 2,C 1,H 12) 57.22 -0.000853 -0.04 57.17 74. D(C 3,C 2,C 1,C 0) 173.20 -0.000095 -0.91 172.29 75. D(H 13,C 2,C 1,C 0) -65.11 -0.000678 -0.10 -65.21 76. D(H 13,C 2,C 1,H 11) 174.70 0.000468 -1.08 173.61 77. D(C 3,C 2,C 1,H 12) -64.48 -0.000269 -0.85 -65.33 78. D(C 4,C 3,C 2,H 14) -177.69 0.000976 -1.68 -179.37 79. D(C 8,C 3,C 2,C 1) -177.79 -0.001035 -0.25 -178.04 80. D(C 4,C 3,C 2,C 1) 58.78 -0.000634 -0.28 58.50 81. D(C 4,C 3,C 2,H 13) -63.05 0.000347 -1.13 -64.18 82. D(C 8,C 3,C 2,H 14) -54.26 0.000575 -1.65 -55.91 83. D(C 8,C 3,C 2,H 13) 60.38 -0.000055 -1.10 59.28 84. D(C 5,C 4,C 3,H 15) -149.78 -0.000971 -3.77 -153.55 85. D(C 5,C 4,C 3,C 8) -29.22 0.000374 -4.62 -33.84 86. D(C 5,C 4,C 3,C 2) 94.21 0.000893 -4.90 89.31 87. D(H 16,C 4,C 3,C 8) 155.57 0.000054 -4.19 151.38 88. D(H 16,C 4,C 3,C 2) -81.00 0.000573 -4.47 -85.48 89. D(H 17,C 5,C 4,H 16) -0.19 0.000237 -0.20 -0.39 90. D(H 17,C 5,C 4,C 3) -175.35 -0.000129 0.22 -175.13 91. D(C 6,C 5,C 4,H 16) 179.45 0.000278 0.01 179.45 92. D(C 6,C 5,C 4,C 3) 4.29 -0.000089 0.43 4.71 93. D(H 18,C 6,C 5,H 17) 9.31 -0.000029 2.23 11.54 94. D(H 18,C 6,C 5,C 4) -170.33 -0.000076 2.01 -168.33 95. D(C 7,C 6,C 5,H 17) -168.64 -0.000176 2.42 -166.22 96. D(C 7,C 6,C 5,C 4) 11.71 -0.000224 2.20 13.91 97. D(C 8,C 7,C 6,C 5) 0.52 -0.000195 0.24 0.77 98. D(H 19,C 7,C 6,H 18) -1.35 -0.000111 0.12 -1.23 99. D(H 19,C 7,C 6,C 5) 176.56 0.000016 -0.06 176.51 100. D(C 8,C 7,C 6,H 18) -177.39 -0.000322 0.42 -176.97 101. D(H 21,C 8,C 7,C 6) -150.26 -0.000313 -4.45 -154.71 102. D(H 20,C 8,C 7,H 19) -80.14 0.000313 -4.57 -84.71 103. D(C 3,C 8,C 7,H 19) 157.69 0.000439 -4.50 153.19 104. D(C 3,C 8,C 7,C 6) -26.22 0.000604 -4.80 -31.02 105. D(H 20,C 8,C 3,H 15) 38.10 0.000479 5.56 43.65 106. D(H 20,C 8,C 3,C 4) -82.81 -0.001148 6.60 -76.21 107. D(H 20,C 8,C 3,C 2) 154.81 0.000179 6.36 161.17 108. D(H 20,C 8,C 7,C 6) 95.95 0.000477 -4.86 91.09 109. D(C 7,C 8,C 3,H 15) 159.14 0.000216 5.54 164.68 110. D(C 7,C 8,C 3,C 4) 38.23 -0.001411 6.59 44.82 111. D(C 7,C 8,C 3,C 2) -84.15 -0.000084 6.35 -77.81 112. D(H 23,C 9,C 0,H 10) -0.59 0.000101 -0.08 -0.67 113. D(H 23,C 9,C 0,C 1) -179.47 -0.000131 0.18 -179.29 114. D(H 22,C 9,C 0,H 10) 179.57 0.000078 -0.01 179.56 115. D(H 22,C 9,C 0,C 1) 0.69 -0.000154 0.25 0.94 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.934 %) Internal coordinates : 0.000 s ( 1.303 %) B/P matrices and projection : 0.002 s (33.739 %) Hessian update/contruction : 0.000 s ( 6.431 %) Making the step : 0.001 s (21.942 %) Converting the step to Cartesian: 0.000 s ( 2.368 %) Storing new data : 0.000 s ( 0.521 %) Checking convergence : 0.000 s ( 0.760 %) Final printing : 0.001 s (31.914 %) Total time : 0.005 s Time for energy+gradient : 4.792 s Time for complete geometry iter : 5.438 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.010512 -0.162735 -0.143769 C 1.676358 0.208417 -0.727999 C 0.600528 0.454839 0.343814 C -0.738595 1.021888 -0.199002 C -1.336881 0.074644 -1.223890 C -2.180674 -0.916151 -0.833218 C -2.608999 -1.026638 0.566863 C -2.399527 0.003282 1.429315 C -1.742134 1.274229 0.948188 C 3.637443 -1.339915 -0.318968 H 3.488282 0.603627 0.497444 H 1.789749 1.135880 -1.338028 H 1.346150 -0.591818 -1.423345 H 0.396621 -0.495354 0.881968 H 0.994024 1.169155 1.102827 H -0.505515 1.990532 -0.692233 H -1.008617 0.153235 -2.272554 H -2.556527 -1.653857 -1.560350 H -3.131298 -1.938949 0.896227 H -2.767031 -0.049860 2.466844 H -2.542145 1.976411 0.609203 H -1.234837 1.800744 1.784314 H 3.200797 -2.139468 -0.942204 H 4.612320 -1.552135 0.148555 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.689043 -0.307524 -0.271684 1 C 6.0000 0 12.011 3.167858 0.393851 -1.375719 2 C 6.0000 0 12.011 1.134834 0.859522 0.649714 3 C 6.0000 0 12.011 -1.395743 1.931089 -0.376060 4 C 6.0000 0 12.011 -2.526339 0.141057 -2.312817 5 C 6.0000 0 12.011 -4.120877 -1.731275 -1.574553 6 C 6.0000 0 12.011 -4.930294 -1.940065 1.071216 7 C 6.0000 0 12.011 -4.534448 0.006201 2.701013 8 C 6.0000 0 12.011 -3.292157 2.407944 1.791815 9 C 6.0000 0 12.011 6.873770 -2.532071 -0.602763 10 H 1.0000 0 1.008 6.591897 1.140689 0.940033 11 H 1.0000 0 1.008 3.382135 2.146502 -2.528506 12 H 1.0000 0 1.008 2.543855 -1.118375 -2.689732 13 H 1.0000 0 1.008 0.749504 -0.936084 1.666678 14 H 1.0000 0 1.008 1.878434 2.209383 2.084041 15 H 1.0000 0 1.008 -0.955285 3.761560 -1.308132 16 H 1.0000 0 1.008 -1.906010 0.289571 -4.294505 17 H 1.0000 0 1.008 -4.831136 -3.125338 -2.948634 18 H 1.0000 0 1.008 -5.917296 -3.664082 1.693624 19 H 1.0000 0 1.008 -5.228931 -0.094221 4.661659 20 H 1.0000 0 1.008 -4.803958 3.734876 1.151227 21 H 1.0000 0 1.008 -2.333503 3.402913 3.371866 22 H 1.0000 0 1.008 6.048629 -4.043010 -1.780507 23 H 1.0000 0 1.008 8.716022 -2.933109 0.280727 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503011633365 0.00000000 0.00000000 C 2 1 0 1.538479002878 112.92166573 0.00000000 C 3 2 1 1.552239232089 114.71855178 172.27837374 C 4 3 2 1.518424101743 110.36890510 58.87617910 C 5 4 3 1.358781414062 120.36481324 89.49455711 C 6 5 4 1.468296875123 120.67591576 4.66827921 C 7 6 5 1.359571973238 120.19438873 13.69072725 C 8 7 6 1.509621153477 120.17781249 0.83383791 C 1 2 3 1.345172655229 125.39236707 116.17817059 H 1 2 3 1.107577595058 115.91736461 297.51725669 H 2 1 3 1.115876647029 109.11967421 120.85827670 H 2 1 3 1.110369024371 109.23408804 237.12363919 H 3 2 1 1.110880784132 109.19880935 294.78710597 H 3 2 1 1.114085686894 109.28966794 50.86556973 H 4 3 2 1.111698734164 107.01234148 300.31872489 H 5 4 3 1.101648607942 118.72420530 274.56286034 H 6 5 4 1.101906071386 120.68121081 184.74280808 H 7 6 5 1.101629745860 119.05914728 191.59848727 H 8 7 6 1.101975653552 120.62008091 176.63470598 H 9 8 7 1.117133666348 108.30279676 91.07961490 H 9 8 7 1.110709977034 110.98130490 205.74908389 H 10 1 2 1.103797349089 121.53882141 0.93711001 H 10 1 2 1.101817412764 121.71238477 180.70297868 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.840280363158 0.00000000 0.00000000 C 2 1 0 2.907303978228 112.92166573 0.00000000 C 3 2 1 2.933307042976 114.71855178 172.27837374 C 4 3 2 2.869405707440 110.36890510 58.87617910 C 5 4 3 2.567724748440 120.36481324 89.49455711 C 6 5 4 2.774678977275 120.67591576 4.66827921 C 7 6 5 2.569218688775 120.19438873 13.69072725 C 8 7 6 2.852770546046 120.17781249 0.83383791 C 1 2 3 2.542007921223 125.39236707 116.17817059 H 1 2 3 2.093018326727 115.91736461 297.51725669 H 2 1 3 2.108701262124 109.11967421 120.85827670 H 2 1 3 2.098293363651 109.23408804 237.12363919 H 3 2 1 2.099260449445 109.19880935 294.78710597 H 3 2 1 2.105316837951 109.28966794 50.86556973 H 4 3 2 2.100806150997 107.01234148 300.31872489 H 5 4 3 2.081814164825 118.72420530 274.56286034 H 6 5 4 2.082300700225 120.68121081 184.74280808 H 7 6 5 2.081778520656 119.05914728 191.59848727 H 8 7 6 2.082432191463 120.62008091 176.63470598 H 9 8 7 2.111076684381 108.30279676 91.07961490 H 9 8 7 2.098937670808 110.98130490 205.74908389 H 10 1 2 2.085874697126 121.53882141 0.93711001 H 10 1 2 2.082133159710 121.71238477 180.70297868 ************************************************************ * 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 ... 4707 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11816 la=0 lb=0: 1562 shell pairs la=1 lb=0: 1777 shell pairs la=1 lb=1: 524 shell pairs la=2 lb=0: 510 shell pairs la=2 lb=1: 289 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 = 9.64 MB left = 4086.36 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= 492.938329751043 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.794e-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 ... 104740 Total number of batches ... 1647 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: 27.6 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 -388.6162893769765105 0.00e+00 9.40e-04 5.60e-03 2.50e-02 0.700 0.1 2 -388.6181500149615431 -1.86e-03 8.94e-04 5.23e-03 1.94e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6196123255007251 -1.46e-03 7.13e-04 4.16e-03 1.41e-02 0.700 0.1 4 -388.6206563852181262 -1.04e-03 1.78e-03 1.02e-02 9.98e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6231100707976793 -2.45e-03 8.00e-05 7.13e-04 2.64e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6231123402775438 -2.27e-06 7.76e-05 7.02e-04 1.15e-04 0.1 7 -388.6231127498042497 -4.10e-07 4.09e-05 3.18e-04 1.04e-04 0.1 8 -388.6231127167800423 3.30e-08 3.54e-05 2.93e-04 1.51e-04 0.1 9 -388.6231129441489429 -2.27e-07 1.67e-05 1.33e-04 2.21e-05 0.1 10 -388.6231129407352682 3.41e-09 1.15e-05 9.80e-05 2.30e-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 : -388.62311298232157 Eh -10574.97253 eV Components: Nuclear Repulsion : 492.93832975104317 Eh 13413.53388 eV Electronic Energy : -881.56144273336474 Eh -23988.50641 eV One Electron Energy: -1500.14667675424789 Eh -40821.06638 eV Two Electron Energy: 618.58523402088315 Eh 16832.55997 eV Virial components: Potential Energy : -772.45823517466397 Eh -21019.65720 eV Kinetic Energy : 383.83512219234245 Eh 10444.68467 eV Virial Ratio : 2.01247408200331 DFT components: N(Alpha) : 37.000065333970 electrons N(Beta) : 37.000065333970 electrons N(Total) : 74.000130667940 electrons E(X) : -56.307250172718 Eh E(C) : -2.426293934032 Eh E(XC) : -58.733544106749 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.4137e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.7981e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1475e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6419e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3023e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.7884e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023698414 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.646811396352 ------------------------- -------------------- ************************************************************ * 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 : 0.000357982 -0.000023967 0.000009568 2 C : 0.000343883 0.000067845 -0.000157593 3 C : 0.000272224 0.000176197 0.000140082 4 C : -0.000054453 0.000275657 -0.000052763 5 C : -0.000214068 -0.000020661 -0.000395756 6 C : -0.000353760 -0.000315750 -0.000265545 7 C : -0.000375627 -0.000320343 0.000108714 8 C : -0.000336717 -0.000036369 0.000345381 9 C : -0.000187909 0.000325249 0.000234505 10 C : 0.000331966 -0.000232331 -0.000021687 11 H : 0.000090405 -0.000001485 0.000011593 12 H : 0.000099427 0.000050613 -0.000048670 13 H : 0.000120379 -0.000018770 -0.000046527 14 H : 0.000078294 -0.000011091 0.000057325 15 H : 0.000084719 0.000066720 0.000064927 16 H : -0.000006766 0.000123151 -0.000041319 17 H : -0.000055580 -0.000006804 -0.000172452 18 H : -0.000063244 -0.000092617 -0.000085558 19 H : -0.000073766 -0.000099301 0.000038755 20 H : -0.000074679 -0.000016691 0.000121591 21 H : -0.000071876 0.000112388 0.000049834 22 H : -0.000036851 0.000103345 0.000104231 23 H : 0.000074675 -0.000066383 -0.000007484 24 H : 0.000051342 -0.000038602 0.000008851 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 ... 0.0014358255 RMS gradient ... 0.0001692137 MAX gradient ... 0.0003957556 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000153524 0.000880151 -0.000180791 2 C : 0.000103633 -0.000104187 0.000244011 3 C : 0.000669582 -0.000779129 0.000143601 4 C : -0.000646603 0.001398850 -0.000467736 5 C : 0.000609144 0.001096391 -0.001371917 6 C : -0.000269051 -0.001631790 -0.001762097 7 C : -0.001409967 -0.002713495 0.000157993 8 C : 0.000942511 0.001603745 0.002455874 9 C : -0.000984279 0.000534112 0.000204249 10 C : -0.000187722 -0.000527055 -0.000216046 11 H : 0.000194467 0.000210024 0.000192300 12 H : -0.000042309 0.000169913 -0.000124274 13 H : 0.000476717 -0.000398645 0.000210409 14 H : -0.000321179 -0.000069600 -0.000470088 15 H : 0.000057860 0.000376335 0.000176315 16 H : 0.000759200 -0.000487632 -0.000270228 17 H : 0.000132387 0.000539992 0.000140609 18 H : -0.000106535 -0.000248343 0.000212585 19 H : 0.000035884 -0.000216492 0.000022772 20 H : -0.000185318 0.000189495 -0.000109469 21 H : 0.000328912 0.000353606 0.000956452 22 H : -0.000509642 0.000485062 -0.000124657 23 H : 0.000236160 -0.000445924 0.000008720 24 H : 0.000269670 -0.000215384 -0.000028587 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0004507925 0.0003575561 -0.0000596200 Norm of the Cartesian gradient ... 0.0062449337 RMS gradient ... 0.0007359725 MAX gradient ... 0.0027134946 ------- TIMINGS ------- Total SCF gradient time .... 0.698 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.031 sec ( 4.5%) RI-J Coulomb gradient .... 0.153 sec ( 21.9%) XC gradient .... 0.480 sec ( 68.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.646811396 Eh Current gradient norm .... 0.006244934 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.991959824 Lowest eigenvalues of augmented Hessian: -0.000177823 0.003590134 0.010272608 0.011377304 0.014106446 Length of the computed step .... 0.127578934 The final length of the internal step .... 0.127578934 Converting the step to Cartesian space: Initial RMS(Int)= 0.0118967969 Transforming coordinates: Iter 0: RMS(Cart)= 0.0330507545 RMS(Int)= 0.0118785485 done Storing new coordinates .... done The predicted energy change is .... -0.000090359 Previously predicted energy change .... -0.000754837 Actually observed energy change .... -0.000624419 Ratio of predicted to observed change .... 0.827224309 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0006244193 0.0000050000 NO RMS gradient 0.0006057724 0.0001000000 NO MAX gradient 0.0033544673 0.0003000000 NO RMS step 0.0118967969 0.0020000000 NO MAX step 0.0417482499 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0028 Max(Angles) 0.29 Max(Dihed) 2.39 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) 1.5030 0.000259 -0.0009 1.5021 2. B(C 2,C 1) 1.5385 0.000612 -0.0002 1.5382 3. B(C 3,C 2) 1.5522 0.001449 -0.0027 1.5495 4. B(C 4,C 3) 1.5184 0.000894 -0.0012 1.5172 5. B(C 5,C 4) 1.3588 0.002339 -0.0020 1.3568 6. B(C 6,C 5) 1.4683 0.002196 -0.0028 1.4655 7. B(C 7,C 6) 1.3596 0.003354 -0.0024 1.3572 8. B(C 8,C 7) 1.5096 0.000873 -0.0015 1.5081 9. B(C 8,C 3) 1.5449 0.001907 -0.0012 1.5437 10. B(C 9,C 0) 1.3452 0.001218 -0.0011 1.3441 11. B(H 10,C 0) 1.1076 0.000343 -0.0005 1.1071 12. B(H 11,C 1) 1.1159 0.000205 -0.0004 1.1155 13. B(H 12,C 1) 1.1104 0.000010 -0.0001 1.1103 14. B(H 13,C 2) 1.1109 -0.000107 0.0003 1.1112 15. B(H 14,C 2) 1.1141 0.000383 -0.0006 1.1135 16. B(H 15,C 3) 1.1117 -0.000146 0.0004 1.1121 17. B(H 16,C 4) 1.1016 -0.000053 0.0001 1.1017 18. B(H 17,C 5) 1.1019 0.000064 -0.0000 1.1019 19. B(H 18,C 6) 1.1016 0.000169 -0.0002 1.1014 20. B(H 19,C 7) 1.1020 -0.000053 0.0001 1.1021 21. B(H 20,C 8) 1.1171 -0.000306 0.0004 1.1175 22. B(H 21,C 8) 1.1107 -0.000097 0.0004 1.1111 23. B(H 22,C 9) 1.1038 0.000224 -0.0003 1.1035 24. B(H 23,C 9) 1.1018 0.000268 -0.0004 1.1014 25. A(C 9,C 0,H 10) 118.68 0.000028 -0.07 118.61 26. A(C 1,C 0,C 9) 125.39 -0.000171 0.11 125.50 27. A(C 1,C 0,H 10) 115.92 0.000143 -0.04 115.88 28. A(C 2,C 1,H 12) 110.11 0.000099 -0.03 110.07 29. A(C 2,C 1,H 11) 108.59 -0.000152 -0.13 108.46 30. A(C 0,C 1,H 11) 109.12 -0.000173 0.12 109.24 31. A(H 11,C 1,H 12) 106.67 0.000167 -0.04 106.63 32. A(C 0,C 1,H 12) 109.23 -0.000626 0.22 109.45 33. A(C 0,C 1,C 2) 112.92 0.000661 -0.12 112.80 34. A(H 13,C 2,H 14) 106.45 0.000218 -0.06 106.39 35. A(C 3,C 2,H 14) 107.98 -0.000400 0.04 108.02 36. A(C 1,C 2,C 3) 114.72 0.001480 -0.16 114.56 37. A(C 1,C 2,H 14) 109.29 -0.000319 -0.11 109.18 38. A(C 3,C 2,H 13) 108.88 -0.000521 0.15 109.03 39. A(C 1,C 2,H 13) 109.20 -0.000534 0.15 109.35 40. A(C 2,C 3,C 4) 110.37 -0.000302 0.27 110.64 41. A(C 2,C 3,H 15) 107.01 -0.000149 0.05 107.06 42. A(C 8,C 3,H 15) 108.86 0.000641 -0.29 108.58 43. A(C 4,C 3,C 8) 110.31 0.000513 0.08 110.39 44. A(C 2,C 3,C 8) 111.12 -0.000296 0.13 111.26 45. A(C 4,C 3,H 15) 109.07 -0.000422 -0.25 108.82 46. A(C 5,C 4,H 16) 120.71 0.000469 0.00 120.72 47. A(C 3,C 4,H 16) 118.72 -0.000623 -0.02 118.70 48. A(C 3,C 4,C 5) 120.36 0.000154 0.03 120.39 49. A(C 6,C 5,H 17) 118.64 -0.000130 0.07 118.72 50. A(C 4,C 5,H 17) 120.68 0.000516 -0.15 120.53 51. A(C 4,C 5,C 6) 120.68 -0.000386 0.08 120.75 52. A(C 5,C 6,H 18) 119.06 0.000091 0.00 119.06 53. A(C 5,C 6,C 7) 120.19 -0.000337 0.07 120.26 54. A(C 7,C 6,H 18) 120.71 0.000250 -0.07 120.64 55. A(C 6,C 7,C 8) 120.18 0.000205 0.01 120.18 56. A(C 8,C 7,H 19) 119.07 -0.000200 -0.09 118.98 57. A(C 6,C 7,H 19) 120.62 -0.000007 0.10 120.72 58. A(C 3,C 8,C 7) 112.46 -0.000200 0.15 112.61 59. A(H 20,C 8,H 21) 104.92 -0.000902 0.10 105.03 60. A(C 7,C 8,H 21) 110.98 0.000289 -0.18 110.80 61. A(C 3,C 8,H 21) 109.86 0.000222 -0.07 109.79 62. A(C 7,C 8,H 20) 108.30 0.000201 0.03 108.34 63. A(C 3,C 8,H 20) 110.03 0.000350 -0.05 109.98 64. A(H 22,C 9,H 23) 116.75 -0.000455 -0.05 116.70 65. A(C 0,C 9,H 23) 121.71 -0.000019 0.07 121.78 66. A(C 0,C 9,H 22) 121.54 0.000475 -0.03 121.51 67. D(C 2,C 1,C 0,C 9) 116.18 -0.000077 0.46 116.64 68. D(H 11,C 1,C 0,H 10) 58.38 0.000012 0.33 58.70 69. D(C 2,C 1,C 0,H 10) -62.48 -0.000108 0.48 -62.01 70. D(H 11,C 1,C 0,C 9) -122.96 0.000043 0.31 -122.65 71. D(H 12,C 1,C 0,C 9) -6.70 -0.000204 0.42 -6.27 72. D(C 3,C 2,C 1,H 11) 51.12 -0.000144 0.32 51.44 73. D(H 13,C 2,C 1,H 12) 57.18 -0.000358 0.68 57.86 74. D(C 3,C 2,C 1,C 0) 172.28 -0.000040 0.31 172.59 75. D(H 13,C 2,C 1,C 0) -65.21 -0.000086 0.51 -64.71 76. D(H 13,C 2,C 1,H 11) 173.63 -0.000190 0.52 174.14 77. D(C 3,C 2,C 1,H 12) -65.33 -0.000312 0.49 -64.85 78. D(C 4,C 3,C 2,H 14) -179.00 0.000017 -0.06 -179.06 79. D(C 8,C 3,C 2,C 1) -178.41 -0.000028 0.55 -177.87 80. D(C 4,C 3,C 2,C 1) 58.88 -0.000268 0.16 59.04 81. D(C 4,C 3,C 2,H 13) -63.81 -0.000210 -0.04 -63.84 82. D(C 8,C 3,C 2,H 14) -56.29 0.000257 0.32 -55.97 83. D(C 8,C 3,C 2,H 13) 58.91 0.000030 0.35 59.26 84. D(C 5,C 4,C 3,H 15) -153.21 -0.000967 2.05 -151.17 85. D(C 5,C 4,C 3,C 8) -33.69 -0.000130 1.54 -32.15 86. D(C 5,C 4,C 3,C 2) 89.49 -0.000360 1.97 91.47 87. D(H 16,C 4,C 3,C 8) 151.38 -0.000144 1.11 152.49 88. D(H 16,C 4,C 3,C 2) -85.44 -0.000373 1.55 -83.89 89. D(H 17,C 5,C 4,H 16) -0.43 0.000003 0.03 -0.40 90. D(H 17,C 5,C 4,C 3) -175.26 0.000046 -0.39 -175.65 91. D(C 6,C 5,C 4,H 16) 179.50 -0.000123 -0.07 179.43 92. D(C 6,C 5,C 4,C 3) 4.67 -0.000081 -0.49 4.18 93. D(H 18,C 6,C 5,H 17) 11.53 0.000001 -0.43 11.09 94. D(H 18,C 6,C 5,C 4) -168.40 0.000124 -0.34 -168.74 95. D(C 7,C 6,C 5,H 17) -166.38 -0.000133 -0.43 -166.81 96. D(C 7,C 6,C 5,C 4) 13.69 -0.000009 -0.33 13.36 97. D(C 8,C 7,C 6,C 5) 0.83 0.000099 -0.07 0.76 98. D(H 19,C 7,C 6,H 18) -1.24 -0.000058 0.23 -1.01 99. D(H 19,C 7,C 6,C 5) 176.63 0.000075 0.23 176.86 100. D(C 8,C 7,C 6,H 18) -177.04 -0.000034 -0.07 -177.11 101. D(H 21,C 8,C 7,C 6) -154.25 -0.000352 1.30 -152.95 102. D(H 20,C 8,C 7,H 19) -84.79 0.000475 0.95 -83.84 103. D(C 3,C 8,C 7,H 19) 153.40 0.000024 0.88 154.28 104. D(C 3,C 8,C 7,C 6) -30.73 0.000008 1.18 -29.55 105. D(H 20,C 8,C 3,H 15) 43.69 0.000025 -2.36 41.32 106. D(H 20,C 8,C 3,C 4) -75.96 -0.000166 -1.88 -77.84 107. D(H 20,C 8,C 3,C 2) 161.30 0.000064 -2.39 158.90 108. D(H 20,C 8,C 7,C 6) 91.08 0.000459 1.25 92.33 109. D(C 7,C 8,C 3,H 15) 164.51 0.000391 -2.24 162.27 110. D(C 7,C 8,C 3,C 4) 44.86 0.000200 -1.76 43.10 111. D(C 7,C 8,C 3,C 2) -77.88 0.000430 -2.27 -80.15 112. D(H 23,C 9,C 0,H 10) -0.67 -0.000043 0.10 -0.57 113. D(H 23,C 9,C 0,C 1) -179.30 -0.000076 0.11 -179.18 114. D(H 22,C 9,C 0,H 10) 179.56 -0.000035 0.07 179.63 115. D(H 22,C 9,C 0,C 1) 0.94 -0.000067 0.09 1.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.917 %) Internal coordinates : 0.000 s ( 1.208 %) B/P matrices and projection : 0.002 s (53.309 %) Hessian update/contruction : 0.000 s ( 5.255 %) Making the step : 0.001 s (15.496 %) Converting the step to Cartesian: 0.000 s ( 1.655 %) Storing new data : 0.000 s ( 0.403 %) Checking convergence : 0.000 s ( 0.492 %) Final printing : 0.001 s (21.243 %) Total time : 0.004 s Time for energy+gradient : 4.928 s Time for complete geometry iter : 5.575 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.018059 -0.154772 -0.147506 C 1.682004 0.210455 -0.728887 C 0.608829 0.449340 0.346949 C -0.733535 1.002626 -0.194254 C -1.330078 0.050097 -1.213989 C -2.196605 -0.919731 -0.828037 C -2.647087 -1.013727 0.562702 C -2.427829 0.011494 1.423834 C -1.732994 1.264825 0.953521 C 3.655868 -1.323562 -0.330914 H 3.488476 0.609836 0.500418 H 1.787047 1.140550 -1.335735 H 1.351489 -0.587914 -1.426119 H 0.416128 -0.499672 0.891840 H 1.000013 1.170223 1.100087 H -0.510290 1.969750 -0.695850 H -0.986008 0.112241 -2.258739 H -2.573334 -1.655330 -1.556793 H -3.195912 -1.911733 0.887480 H -2.809537 -0.030767 2.456877 H -2.512417 1.993440 0.621179 H -1.211254 1.765689 1.796985 H 3.227975 -2.121356 -0.961940 H 4.630992 -1.531998 0.136890 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.703305 -0.292478 -0.278745 1 C 6.0000 0 12.011 3.178527 0.397702 -1.377397 2 C 6.0000 0 12.011 1.150521 0.849129 0.655639 3 C 6.0000 0 12.011 -1.386180 1.894689 -0.367088 4 C 6.0000 0 12.011 -2.513483 0.094669 -2.294106 5 C 6.0000 0 12.011 -4.150981 -1.738039 -1.564764 6 C 6.0000 0 12.011 -5.002269 -1.915666 1.063353 7 C 6.0000 0 12.011 -4.587931 0.021721 2.690657 8 C 6.0000 0 12.011 -3.274884 2.390174 1.801894 9 C 6.0000 0 12.011 6.908589 -2.501170 -0.625336 10 H 1.0000 0 1.008 6.592264 1.152423 0.945653 11 H 1.0000 0 1.008 3.377029 2.155326 -2.524174 12 H 1.0000 0 1.008 2.553945 -1.110997 -2.694973 13 H 1.0000 0 1.008 0.786367 -0.944243 1.685333 14 H 1.0000 0 1.008 1.889750 2.211401 2.078864 15 H 1.0000 0 1.008 -0.964308 3.722288 -1.314966 16 H 1.0000 0 1.008 -1.863286 0.212104 -4.268399 17 H 1.0000 0 1.008 -4.862896 -3.128120 -2.941912 18 H 1.0000 0 1.008 -6.039398 -3.612652 1.677095 19 H 1.0000 0 1.008 -5.309255 -0.058141 4.642825 20 H 1.0000 0 1.008 -4.747780 3.767055 1.173859 21 H 1.0000 0 1.008 -2.288939 3.336668 3.395809 22 H 1.0000 0 1.008 6.099989 -4.008783 -1.817803 23 H 1.0000 0 1.008 8.751307 -2.895057 0.258685 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502144325946 0.00000000 0.00000000 C 2 1 0 1.538243795835 112.80478438 0.00000000 C 3 2 1 1.549506080579 114.55515897 172.58905011 C 4 3 2 1.517575078623 110.55542448 58.96345175 C 5 4 3 1.356610321779 120.57248377 91.43105103 C 6 5 4 1.464897818071 120.82323818 4.19512965 C 7 6 5 1.356724289572 120.29137057 13.40225232 C 8 7 6 1.508253488591 120.29614835 0.74214591 C 1 2 3 1.344064042885 125.49878527 116.63779635 H 1 2 3 1.107123884530 115.88123866 297.99547557 H 2 1 3 1.115515359372 109.23958288 120.70435359 H 2 1 3 1.110299736495 109.44984821 237.09194376 H 3 2 1 1.111153279561 109.34930122 295.29442512 H 3 2 1 1.113514343532 109.17702060 51.31968739 H 4 3 2 1.112099186777 107.10675308 300.61294434 H 5 4 3 1.101703090256 118.62297464 276.10392701 H 6 5 4 1.101869484941 120.49617878 184.37547575 H 7 6 5 1.101410213757 119.04504228 191.27089680 H 8 7 6 1.102118386822 120.66289114 176.82716746 H 9 8 7 1.117510779598 108.25338867 92.32056581 H 9 8 7 1.111083692656 110.74484388 206.96348306 H 10 1 2 1.103522492541 121.51372128 1.02455345 H 10 1 2 1.101432707888 121.78445557 180.81804086 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.838641389661 0.00000000 0.00000000 C 2 1 0 2.906859501332 112.80478438 0.00000000 C 3 2 1 2.928142135140 114.55515897 172.58905011 C 4 3 2 2.867801286261 110.55542448 58.96345175 C 5 4 3 2.563621978613 120.57248377 91.43105103 C 6 5 4 2.768255690334 120.82323818 4.19512965 C 7 6 5 2.563837346529 120.29137057 13.40225232 C 8 7 6 2.850186033969 120.29614835 0.74214591 C 1 2 3 2.539912947503 125.49878527 116.63779635 H 1 2 3 2.092160938085 115.88123866 297.99547557 H 2 1 3 2.108018527396 109.23958288 120.70435359 H 2 1 3 2.098162428540 109.44984821 237.09194376 H 3 2 1 2.099775391179 109.34930122 295.29442512 H 3 2 1 2.104237155469 109.17702060 51.31968739 H 4 3 2 2.101562896765 107.10675308 300.61294434 H 5 4 3 2.081917121479 118.62297464 276.10392701 H 6 5 4 2.082231561864 120.49617878 184.37547575 H 7 6 5 2.081363665104 119.04504228 191.27089680 H 8 7 6 2.082701918254 120.66289114 176.82716746 H 9 8 7 2.111789325146 108.25338867 92.32056581 H 9 8 7 2.099643890985 110.74484388 206.96348306 H 10 1 2 2.085355293525 121.51372128 1.02455345 H 10 1 2 2.081406172851 121.78445557 180.81804086 ************************************************************ * 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 ... 4701 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11808 la=0 lb=0: 1562 shell pairs la=1 lb=0: 1774 shell pairs la=1 lb=1: 524 shell pairs la=2 lb=0: 508 shell pairs la=2 lb=1: 288 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 = 9.63 MB left = 4086.37 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= 492.735977488921 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.519e-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 ... 104749 Total number of batches ... 1647 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: 27.6 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 -388.6221753825128644 0.00e+00 3.75e-04 2.84e-03 1.04e-02 0.700 0.1 2 -388.6224667092710661 -2.91e-04 3.56e-04 2.75e-03 8.06e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6226954070398278 -2.29e-04 2.81e-04 2.17e-03 5.85e-03 0.700 0.1 4 -388.6228585792615604 -1.63e-04 6.94e-04 5.30e-03 4.15e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -388.6232411626730254 -3.83e-04 2.79e-05 2.63e-04 1.09e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -388.6232414496835190 -2.87e-07 2.51e-05 2.82e-04 3.46e-05 0.1 7 -388.6232415010626937 -5.14e-08 9.84e-06 6.63e-05 2.01e-05 0.1 8 -388.6232415134029452 -1.23e-08 6.61e-06 5.21e-05 1.47e-05 0.1 9 -388.6232415131424887 2.60e-10 5.10e-06 4.02e-05 1.54e-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 : -388.62324150630047 Eh -10574.97602 eV Components: Nuclear Repulsion : 492.73597748892109 Eh 13408.02760 eV Electronic Energy : -881.35921899522157 Eh -23983.00362 eV One Electron Energy: -1499.72947946153386 Eh -40809.71386 eV Two Electron Energy: 618.37026046631229 Eh 16826.71024 eV Virial components: Potential Energy : -772.49325683408642 Eh -21020.61019 eV Kinetic Energy : 383.87001532778589 Eh 10445.63416 eV Virial Ratio : 2.01238238463209 DFT components: N(Alpha) : 37.000073213146 electrons N(Beta) : 37.000073213146 electrons N(Total) : 74.000146426292 electrons E(X) : -56.315085906158 Eh E(C) : -2.426738526233 Eh E(XC) : -58.741824432391 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.6046e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0200e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.1037e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0943e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5402e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.7165e-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: 13.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023664744 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.646906250571 ------------------------- -------------------- ************************************************************ * 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 : 0.000357192 -0.000022827 0.000009668 2 C : 0.000337808 0.000068113 -0.000156968 3 C : 0.000273302 0.000173798 0.000141532 4 C : -0.000052297 0.000271836 -0.000052365 5 C : -0.000211359 -0.000027541 -0.000394263 6 C : -0.000352830 -0.000314992 -0.000264764 7 C : -0.000378531 -0.000314092 0.000105623 8 C : -0.000340186 -0.000032603 0.000342237 9 C : -0.000184199 0.000324579 0.000236039 10 C : 0.000333178 -0.000229997 -0.000023234 11 H : 0.000090452 -0.000001296 0.000011488 12 H : 0.000098562 0.000051132 -0.000048612 13 H : 0.000118333 -0.000018475 -0.000046123 14 H : 0.000081034 -0.000012877 0.000058797 15 H : 0.000083324 0.000065565 0.000064702 16 H : -0.000006634 0.000121735 -0.000041457 17 H : -0.000054721 -0.000009624 -0.000171361 18 H : -0.000062630 -0.000091923 -0.000084840 19 H : -0.000074581 -0.000096807 0.000037943 20 H : -0.000074925 -0.000015289 0.000119896 21 H : -0.000070923 0.000113815 0.000050321 22 H : -0.000035804 0.000101684 0.000104974 23 H : 0.000074761 -0.000065618 -0.000007818 24 H : 0.000051677 -0.000038294 0.000008585 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 ... 0.0014299131 RMS gradient ... 0.0001685169 MAX gradient ... 0.0003942633 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000130513 0.000108269 -0.000194381 2 C : 0.000442523 0.000147639 0.000047856 3 C : 0.000105123 -0.000330017 0.000288150 4 C : -0.000109581 0.000547595 -0.000033162 5 C : -0.000195209 -0.000379056 -0.000514243 6 C : 0.000114287 -0.000117068 -0.000092432 7 C : -0.000187447 -0.000534114 -0.000242320 8 C : 0.000183023 0.000197939 0.000471739 9 C : -0.000301278 -0.000346551 -0.000145257 10 C : -0.000430775 0.000523775 0.000096877 11 H : 0.000136835 -0.000066426 0.000011297 12 H : -0.000198014 0.000007028 -0.000027332 13 H : 0.000164626 -0.000188218 0.000161193 14 H : -0.000223449 -0.000029354 -0.000224405 15 H : 0.000040124 0.000138251 -0.000121910 16 H : 0.000193387 -0.000284738 -0.000361543 17 H : 0.000146158 0.000435648 0.000107031 18 H : -0.000055315 -0.000086684 0.000127192 19 H : 0.000079452 -0.000015058 0.000021952 20 H : -0.000133784 0.000195482 -0.000026835 21 H : 0.000186777 0.000428666 0.000576394 22 H : -0.000184429 0.000171879 0.000116884 23 H : 0.000323163 -0.000255846 0.000088161 24 H : 0.000034315 -0.000269042 -0.000130903 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0004535654 0.0003224092 0.0000559960 Norm of the Cartesian gradient ... 0.0020992690 RMS gradient ... 0.0002474012 MAX gradient ... 0.0005763939 ------- TIMINGS ------- Total SCF gradient time .... 0.718 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.025 sec ( 3.5%) RI-J Coulomb gradient .... 0.145 sec ( 20.2%) XC gradient .... 0.510 sec ( 70.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.646906251 Eh Current gradient norm .... 0.002099269 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 .... 0.997936295 Lowest eigenvalues of augmented Hessian: -0.000055050 0.005166010 0.009618984 0.011233483 0.013003549 Length of the computed step .... 0.064344561 The final length of the internal step .... 0.064344561 Converting the step to Cartesian space: Initial RMS(Int)= 0.0060001612 Transforming coordinates: Iter 0: RMS(Cart)= 0.0171307439 RMS(Int)= 0.0059735577 done Storing new coordinates .... done The predicted energy change is .... -0.000027639 Previously predicted energy change .... -0.000090359 Actually observed energy change .... -0.000094854 Ratio of predicted to observed change .... 1.049753221 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000948542 0.0000050000 NO RMS gradient 0.0001866263 0.0001000000 NO MAX gradient 0.0006677764 0.0003000000 NO RMS step 0.0060001612 0.0020000000 NO MAX step 0.0180895618 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.33 Max(Dihed) 1.04 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5021 -0.000117 0.0004 1.5025 2. B(C 2,C 1) 1.5382 0.000192 -0.0008 1.5375 3. B(C 3,C 2) 1.5495 0.000315 -0.0003 1.5492 4. B(C 4,C 3) 1.5176 0.000258 -0.0004 1.5172 5. B(C 5,C 4) 1.3566 0.000246 -0.0004 1.3562 6. B(C 6,C 5) 1.4649 0.000219 -0.0011 1.4638 7. B(C 7,C 6) 1.3567 0.000668 -0.0008 1.3559 8. B(C 8,C 7) 1.5083 0.000097 0.0001 1.5084 9. B(C 8,C 3) 1.5444 0.000616 -0.0006 1.5438 10. B(C 9,C 0) 1.3441 -0.000039 -0.0000 1.3440 11. B(H 10,C 0) 1.1071 0.000020 -0.0000 1.1071 12. B(H 11,C 1) 1.1155 0.000002 -0.0000 1.1155 13. B(H 12,C 1) 1.1103 -0.000018 0.0001 1.1104 14. B(H 13,C 2) 1.1112 -0.000043 0.0001 1.1112 15. B(H 14,C 2) 1.1135 0.000022 -0.0001 1.1134 16. B(H 15,C 3) 1.1121 -0.000046 0.0000 1.1121 17. B(H 16,C 4) 1.1017 -0.000029 0.0001 1.1018 18. B(H 17,C 5) 1.1019 -0.000006 0.0000 1.1019 19. B(H 18,C 6) 1.1014 -0.000022 0.0000 1.1014 20. B(H 19,C 7) 1.1021 0.000012 -0.0000 1.1021 21. B(H 20,C 8) 1.1175 -0.000024 0.0001 1.1176 22. B(H 21,C 8) 1.1111 0.000080 -0.0003 1.1108 23. B(H 22,C 9) 1.1035 0.000010 -0.0001 1.1034 24. B(H 23,C 9) 1.1014 0.000025 -0.0001 1.1013 25. A(C 9,C 0,H 10) 118.61 -0.000163 0.09 118.69 26. A(C 1,C 0,C 9) 125.50 0.000007 0.00 125.50 27. A(C 1,C 0,H 10) 115.88 0.000156 -0.09 115.79 28. A(C 2,C 1,H 12) 110.07 -0.000020 0.00 110.07 29. A(C 2,C 1,H 11) 108.46 -0.000131 0.09 108.55 30. A(C 0,C 1,H 11) 109.24 0.000062 -0.07 109.17 31. A(H 11,C 1,H 12) 106.62 0.000079 -0.06 106.56 32. A(C 0,C 1,H 12) 109.45 -0.000201 0.03 109.48 33. A(C 0,C 1,C 2) 112.80 0.000206 0.01 112.81 34. A(H 13,C 2,H 14) 106.39 0.000153 -0.03 106.36 35. A(C 3,C 2,H 14) 108.02 -0.000173 0.00 108.02 36. A(C 1,C 2,C 3) 114.56 0.000479 -0.11 114.45 37. A(C 1,C 2,H 14) 109.18 -0.000188 0.07 109.24 38. A(C 3,C 2,H 13) 109.03 -0.000194 0.04 109.07 39. A(C 1,C 2,H 13) 109.35 -0.000097 0.03 109.38 40. A(C 2,C 3,C 4) 110.56 0.000017 0.01 110.57 41. A(C 2,C 3,H 15) 107.11 -0.000079 0.04 107.15 42. A(C 8,C 3,H 15) 108.51 0.000419 -0.21 108.31 43. A(C 4,C 3,C 8) 110.58 0.000189 -0.01 110.57 44. A(C 2,C 3,C 8) 111.20 -0.000226 0.05 111.25 45. A(C 4,C 3,H 15) 108.76 -0.000325 0.12 108.88 46. A(C 5,C 4,H 16) 120.64 0.000494 -0.25 120.39 47. A(C 3,C 4,H 16) 118.62 -0.000446 0.17 118.79 48. A(C 3,C 4,C 5) 120.57 -0.000045 0.08 120.65 49. A(C 6,C 5,H 17) 118.68 -0.000144 -0.01 118.67 50. A(C 4,C 5,H 17) 120.50 0.000165 -0.04 120.45 51. A(C 4,C 5,C 6) 120.82 -0.000021 0.05 120.87 52. A(C 5,C 6,H 18) 119.05 -0.000022 0.00 119.05 53. A(C 5,C 6,C 7) 120.29 0.000039 -0.01 120.28 54. A(C 7,C 6,H 18) 120.63 -0.000015 0.01 120.64 55. A(C 6,C 7,C 8) 120.30 0.000045 0.00 120.30 56. A(C 8,C 7,H 19) 118.93 -0.000151 0.09 119.02 57. A(C 6,C 7,H 19) 120.66 0.000105 -0.09 120.57 58. A(C 3,C 8,C 7) 112.88 -0.000192 0.12 113.01 59. A(H 20,C 8,H 21) 105.03 -0.000329 0.33 105.36 60. A(C 7,C 8,H 21) 110.74 -0.000050 0.08 110.82 61. A(C 3,C 8,H 21) 109.68 0.000225 0.01 109.69 62. A(C 7,C 8,H 20) 108.25 0.000091 -0.26 107.99 63. A(C 3,C 8,H 20) 109.94 0.000248 -0.27 109.67 64. A(H 22,C 9,H 23) 116.70 -0.000501 0.28 116.98 65. A(C 0,C 9,H 23) 121.78 0.000128 -0.09 121.69 66. A(C 0,C 9,H 22) 121.51 0.000373 -0.19 121.33 67. D(C 2,C 1,C 0,C 9) 116.64 -0.000062 0.31 116.95 68. D(H 11,C 1,C 0,H 10) 58.70 -0.000034 0.35 59.05 69. D(C 2,C 1,C 0,H 10) -62.00 -0.000046 0.28 -61.72 70. D(H 11,C 1,C 0,C 9) -122.66 -0.000050 0.37 -122.28 71. D(H 12,C 1,C 0,C 9) -6.27 -0.000033 0.28 -5.99 72. D(C 3,C 2,C 1,H 11) 51.44 -0.000184 0.92 52.37 73. D(H 13,C 2,C 1,H 12) 57.86 -0.000180 0.94 58.80 74. D(C 3,C 2,C 1,C 0) 172.59 -0.000063 0.90 173.49 75. D(H 13,C 2,C 1,C 0) -64.71 -0.000051 0.90 -63.81 76. D(H 13,C 2,C 1,H 11) 174.15 -0.000172 0.92 175.07 77. D(C 3,C 2,C 1,H 12) -64.85 -0.000192 0.94 -63.91 78. D(C 4,C 3,C 2,H 14) -179.14 -0.000077 0.32 -178.82 79. D(C 8,C 3,C 2,C 1) -177.79 0.000067 0.33 -177.46 80. D(C 4,C 3,C 2,C 1) 58.96 -0.000028 0.30 59.26 81. D(C 4,C 3,C 2,H 13) -63.92 -0.000090 0.31 -63.60 82. D(C 8,C 3,C 2,H 14) -55.89 0.000017 0.35 -55.54 83. D(C 8,C 3,C 2,H 13) 59.33 0.000004 0.34 59.67 84. D(C 5,C 4,C 3,H 15) -151.23 -0.000416 0.12 -151.12 85. D(C 5,C 4,C 3,C 8) -32.17 0.000009 -0.07 -32.24 86. D(C 5,C 4,C 3,C 2) 91.43 -0.000136 -0.01 91.42 87. D(H 16,C 4,C 3,C 8) 152.50 -0.000061 -0.03 152.47 88. D(H 16,C 4,C 3,C 2) -83.90 -0.000207 0.03 -83.87 89. D(H 17,C 5,C 4,H 16) -0.39 0.000030 -0.05 -0.44 90. D(H 17,C 5,C 4,C 3) -175.62 0.000003 -0.02 -175.65 91. D(C 6,C 5,C 4,H 16) 179.43 -0.000028 -0.27 179.16 92. D(C 6,C 5,C 4,C 3) 4.20 -0.000055 -0.24 3.95 93. D(H 18,C 6,C 5,H 17) 11.09 0.000019 0.04 11.13 94. D(H 18,C 6,C 5,C 4) -168.73 0.000076 0.25 -168.48 95. D(C 7,C 6,C 5,H 17) -166.77 -0.000041 -0.02 -166.79 96. D(C 7,C 6,C 5,C 4) 13.40 0.000016 0.19 13.60 97. D(C 8,C 7,C 6,C 5) 0.74 0.000051 0.24 0.98 98. D(H 19,C 7,C 6,H 18) -1.01 -0.000033 0.17 -0.84 99. D(H 19,C 7,C 6,C 5) 176.83 0.000028 0.23 177.06 100. D(C 8,C 7,C 6,H 18) -177.09 -0.000010 0.18 -176.92 101. D(H 21,C 8,C 7,C 6) -153.04 -0.000073 -0.75 -153.79 102. D(H 20,C 8,C 7,H 19) -83.83 0.000308 -1.03 -84.86 103. D(C 3,C 8,C 7,H 19) 154.23 0.000056 -0.57 153.66 104. D(C 3,C 8,C 7,C 6) -29.62 0.000043 -0.58 -30.20 105. D(H 20,C 8,C 3,H 15) 41.33 -0.000202 0.89 42.22 106. D(H 20,C 8,C 3,C 4) -77.89 -0.000176 0.90 -76.99 107. D(H 20,C 8,C 3,C 2) 158.88 -0.000172 0.85 159.73 108. D(H 20,C 8,C 7,C 6) 92.32 0.000296 -1.04 91.28 109. D(C 7,C 8,C 3,H 15) 162.31 -0.000040 0.44 162.75 110. D(C 7,C 8,C 3,C 4) 43.09 -0.000014 0.44 43.54 111. D(C 7,C 8,C 3,C 2) -80.13 -0.000010 0.40 -79.74 112. D(H 23,C 9,C 0,H 10) -0.57 -0.000020 0.02 -0.56 113. D(H 23,C 9,C 0,C 1) -179.18 -0.000008 -0.00 -179.19 114. D(H 22,C 9,C 0,H 10) 179.63 -0.000018 0.02 179.66 115. D(H 22,C 9,C 0,C 1) 1.02 -0.000006 0.00 1.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.494 %) Internal coordinates : 0.000 s ( 0.644 %) B/P matrices and projection : 0.001 s (30.099 %) Hessian update/contruction : 0.000 s ( 6.569 %) Making the step : 0.001 s (17.325 %) Converting the step to Cartesian: 0.000 s ( 1.481 %) Storing new data : 0.000 s ( 0.386 %) Checking convergence : 0.000 s ( 0.451 %) Final printing : 0.002 s (42.550 %) Total time : 0.005 s Time for energy+gradient : 4.922 s Time for complete geometry iter : 5.548 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.016053 -0.161229 -0.140651 C 1.684875 0.220626 -0.723448 C 0.609055 0.453846 0.349862 C -0.732952 1.002364 -0.196062 C -1.327292 0.045605 -1.212265 C -2.193509 -0.923025 -0.823239 C -2.641304 -1.014886 0.567746 C -2.422660 0.012799 1.425110 C -1.736097 1.267493 0.946462 C 3.649153 -1.329876 -0.340294 H 3.485344 0.591052 0.522272 H 1.800729 1.156628 -1.319064 H 1.351626 -0.566361 -1.432374 H 0.418583 -0.496418 0.893484 H 0.994504 1.175474 1.105073 H -0.511379 1.969477 -0.698494 H -0.984044 0.100299 -2.257768 H -2.569173 -1.661387 -1.549789 H -3.186502 -1.913854 0.896028 H -2.799225 -0.029893 2.460018 H -2.522691 1.981500 0.599213 H -1.221733 1.781770 1.785951 H 3.218212 -2.112506 -0.987849 H 4.620428 -1.549494 0.130081 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.699515 -0.304679 -0.265793 1 C 6.0000 0 12.011 3.183953 0.416922 -1.367118 2 C 6.0000 0 12.011 1.150947 0.857645 0.661142 3 C 6.0000 0 12.011 -1.385078 1.894193 -0.370504 4 C 6.0000 0 12.011 -2.508219 0.086181 -2.290849 5 C 6.0000 0 12.011 -4.145131 -1.744264 -1.555696 6 C 6.0000 0 12.011 -4.991341 -1.917857 1.072884 7 C 6.0000 0 12.011 -4.578164 0.024187 2.693068 8 C 6.0000 0 12.011 -3.280749 2.395214 1.788554 9 C 6.0000 0 12.011 6.895900 -2.513101 -0.643062 10 H 1.0000 0 1.008 6.586346 1.116926 0.986951 11 H 1.0000 0 1.008 3.402884 2.185710 -2.492670 12 H 1.0000 0 1.008 2.554203 -1.070268 -2.706794 13 H 1.0000 0 1.008 0.791008 -0.938095 1.688441 14 H 1.0000 0 1.008 1.879341 2.221324 2.088285 15 H 1.0000 0 1.008 -0.966367 3.721772 -1.319963 16 H 1.0000 0 1.008 -1.859573 0.189537 -4.266563 17 H 1.0000 0 1.008 -4.855033 -3.139567 -2.928677 18 H 1.0000 0 1.008 -6.021617 -3.616660 1.693248 19 H 1.0000 0 1.008 -5.289768 -0.056490 4.648760 20 H 1.0000 0 1.008 -4.767195 3.744493 1.132349 21 H 1.0000 0 1.008 -2.308742 3.367057 3.374958 22 H 1.0000 0 1.008 6.081539 -3.992058 -1.866764 23 H 1.0000 0 1.008 8.731344 -2.928120 0.245817 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502497758325 0.00000000 0.00000000 C 2 1 0 1.537457267311 112.81272884 0.00000000 C 3 2 1 1.549156657730 114.44815250 173.49097136 C 4 3 2 1.517002483701 110.61887505 59.30649688 C 5 4 3 1.356434837307 120.56056044 91.43922389 C 6 5 4 1.464171372965 120.83536514 3.94703691 C 7 6 5 1.356103067349 120.24969599 13.57196982 C 8 7 6 1.508220488125 120.21100116 0.98529956 C 1 2 3 1.344026706232 125.50004418 116.94568426 H 1 2 3 1.107080607330 115.79384631 298.27917319 H 2 1 3 1.115473235892 109.16885234 120.77228014 H 2 1 3 1.110396336022 109.47618759 237.06511066 H 3 2 1 1.111219215525 109.37461604 296.19489933 H 3 2 1 1.113401038654 109.24405420 52.24236650 H 4 3 2 1.112133290092 107.12865433 300.74793209 H 5 4 3 1.101765626649 118.83575623 276.14358522 H 6 5 4 1.101897550656 120.47178775 184.33516200 H 7 6 5 1.101432346842 119.06126465 191.51471115 H 8 7 6 1.102114795325 120.61253228 177.07179598 H 9 8 7 1.117639249069 108.04044234 91.28324809 H 9 8 7 1.110762294567 110.86154145 206.26393438 H 10 1 2 1.103426032618 121.32734250 1.02508288 H 10 1 2 1.101298947092 121.69426448 180.81344551 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839309280065 0.00000000 0.00000000 C 2 1 0 2.905373177825 112.81272884 0.00000000 C 3 2 1 2.927481821650 114.44815250 173.49097136 C 4 3 2 2.866719238673 110.61887505 59.30649688 C 5 4 3 2.563290361020 120.56056044 91.43922389 C 6 5 4 2.766882908032 120.83536514 3.94703691 C 7 6 5 2.562663406661 120.24969599 13.57196982 C 8 7 6 2.850123672125 120.21100116 0.98529956 C 1 2 3 2.539842391454 125.50004418 116.94568426 H 1 2 3 2.092079156029 115.79384631 298.27917319 H 2 1 3 2.107938925554 109.16885234 120.77228014 H 2 1 3 2.098344975190 109.47618759 237.06511066 H 3 2 1 2.099899992092 109.37461604 296.19489933 H 3 2 1 2.104023040280 109.24405420 52.24236650 H 4 3 2 2.101627342690 107.12865433 300.74793209 H 5 4 3 2.082035298134 118.83575623 276.14358522 H 6 5 4 2.082284598378 120.47178775 184.33516200 H 7 6 5 2.081405490573 119.06126465 191.51471115 H 8 7 6 2.082695131308 120.61253228 177.07179598 H 9 8 7 2.112032097262 108.04044234 91.28324809 H 9 8 7 2.099036536617 110.86154145 206.26393438 H 10 1 2 2.085173010688 121.32734250 1.02508288 H 10 1 2 2.081153401580 121.69426448 180.81344551 ************************************************************ * 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 ... 4701 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11811 la=0 lb=0: 1562 shell pairs la=1 lb=0: 1774 shell pairs la=1 lb=1: 524 shell pairs la=2 lb=0: 508 shell pairs la=2 lb=1: 288 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 = 9.63 MB left = 4086.37 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= 492.918380725654 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.528e-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 ... 104737 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4364 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 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 -388.6229942181520869 0.00e+00 1.63e-04 1.27e-03 5.98e-03 0.700 0.1 2 -388.6230704360374943 -7.62e-05 1.53e-04 1.24e-03 4.68e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -388.6231294045083473 -5.90e-05 1.20e-04 9.71e-04 3.43e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -388.6231713512805186 -4.19e-05 2.98e-04 2.41e-03 2.45e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -388.6232697078664273 -9.84e-05 2.16e-05 1.25e-04 4.37e-05 0.2 6 -388.6232697900584867 -8.22e-08 5.69e-06 3.60e-05 7.98e-06 0.1 7 -388.6232697830573102 7.00e-09 3.54e-06 2.91e-05 1.58e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62326979036123 Eh -10574.97679 eV Components: Nuclear Repulsion : 492.91838072565366 Eh 13412.99104 eV Electronic Energy : -881.54165051601490 Eh -23987.96784 eV One Electron Energy: -1500.09383603430456 Eh -40819.62851 eV Two Electron Energy: 618.55218551828966 Eh 16831.66067 eV Virial components: Potential Energy : -772.50177644959012 Eh -21020.84202 eV Kinetic Energy : 383.87850665922883 Eh 10445.86522 eV Virial Ratio : 2.01236006457466 DFT components: N(Alpha) : 37.000060291756 electrons N(Beta) : 37.000060291756 electrons N(Total) : 74.000120583512 electrons E(X) : -56.317021804729 Eh E(C) : -2.426925846476 Eh E(XC) : -58.743947651206 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.0012e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9083e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5362e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4513e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5787e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.7034e-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: 13.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023674842 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.646944631988 ------------------------- -------------------- ************************************************************ * 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 : 0.000357685 -0.000024103 0.000011139 2 C : 0.000338915 0.000071362 -0.000155629 3 C : 0.000273787 0.000175538 0.000142187 4 C : -0.000052968 0.000271665 -0.000053373 5 C : -0.000211801 -0.000029100 -0.000393952 6 C : -0.000352016 -0.000316005 -0.000263517 7 C : -0.000377667 -0.000314317 0.000106919 8 C : -0.000339961 -0.000032406 0.000342163 9 C : -0.000186265 0.000325126 0.000233085 10 C : 0.000332639 -0.000231298 -0.000025138 11 H : 0.000090271 -0.000001971 0.000011953 12 H : 0.000098673 0.000052051 -0.000047724 13 H : 0.000118158 -0.000017214 -0.000046052 14 H : 0.000081260 -0.000012413 0.000058736 15 H : 0.000083574 0.000066160 0.000065001 16 H : -0.000006605 0.000121541 -0.000041653 17 H : -0.000054680 -0.000010760 -0.000171655 18 H : -0.000062455 -0.000092386 -0.000084651 19 H : -0.000074378 -0.000097039 0.000038376 20 H : -0.000074898 -0.000015320 0.000120407 21 H : -0.000071116 0.000112821 0.000049248 22 H : -0.000036352 0.000102568 0.000104294 23 H : 0.000074814 -0.000065831 -0.000008425 24 H : 0.000051388 -0.000038670 0.000008261 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 ... 0.0014304789 RMS gradient ... 0.0001685836 MAX gradient ... 0.0003939517 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000149842 -0.000091041 -0.000126167 2 C : -0.000094374 0.000316284 0.000196954 3 C : 0.000262939 -0.000348596 0.000249844 4 C : -0.000296746 0.000227098 -0.000131428 5 C : -0.000143191 -0.000243867 0.000038162 6 C : 0.000169791 0.000215386 0.000116858 7 C : 0.000059686 -0.000021223 -0.000156571 8 C : 0.000138313 -0.000014872 -0.000144135 9 C : 0.000154869 -0.000075185 -0.000073439 10 C : -0.000155354 0.000113260 0.000058983 11 H : 0.000023411 -0.000010078 -0.000032289 12 H : -0.000045845 -0.000071997 -0.000065651 13 H : 0.000098920 -0.000110504 0.000040138 14 H : -0.000159466 -0.000039539 -0.000131454 15 H : -0.000087077 0.000111958 -0.000127540 16 H : 0.000103641 -0.000134417 -0.000129198 17 H : 0.000011360 0.000134877 0.000015015 18 H : -0.000064471 -0.000096728 0.000126172 19 H : 0.000032156 -0.000003864 0.000007942 20 H : -0.000115061 0.000021954 -0.000027247 21 H : -0.000023805 0.000143955 0.000221333 22 H : -0.000044505 -0.000019907 0.000065009 23 H : 0.000032410 -0.000006441 0.000016760 24 H : -0.000007441 0.000003485 -0.000008053 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0003772610 0.0003360640 0.0000549514 Norm of the Cartesian gradient ... 0.0011062554 RMS gradient ... 0.0001303734 MAX gradient ... 0.0003485959 ------- TIMINGS ------- Total SCF gradient time .... 0.968 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.046 sec ( 4.7%) RI-J Coulomb gradient .... 0.217 sec ( 22.4%) XC gradient .... 0.663 sec ( 68.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.646944632 Eh Current gradient norm .... 0.001106255 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 .... 0.998384044 Lowest eigenvalues of augmented Hessian: -0.000021456 0.004417140 0.007451680 0.010957222 0.012278517 Length of the computed step .... 0.056918906 The final length of the internal step .... 0.056918906 Converting the step to Cartesian space: Initial RMS(Int)= 0.0053077154 Transforming coordinates: Iter 0: RMS(Cart)= 0.0150160242 RMS(Int)= 0.0053060209 done Storing new coordinates .... done The predicted energy change is .... -0.000010763 Previously predicted energy change .... -0.000027639 Actually observed energy change .... -0.000038381 Ratio of predicted to observed change .... 1.388664686 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000383814 0.0000050000 NO RMS gradient 0.0000863478 0.0001000000 YES MAX gradient 0.0002608618 0.0003000000 YES RMS step 0.0053077154 0.0020000000 NO MAX step 0.0160168328 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.21 Max(Dihed) 0.92 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5025 0.000004 -0.0000 1.5025 2. B(C 2,C 1) 1.5375 -0.000087 -0.0002 1.5373 3. B(C 3,C 2) 1.5492 0.000100 -0.0004 1.5487 4. B(C 4,C 3) 1.5170 -0.000025 -0.0001 1.5169 5. B(C 5,C 4) 1.3564 -0.000179 0.0002 1.3566 6. B(C 6,C 5) 1.4642 -0.000261 -0.0000 1.4641 7. B(C 7,C 6) 1.3561 -0.000073 -0.0001 1.3560 8. B(C 8,C 7) 1.5082 -0.000058 0.0002 1.5084 9. B(C 8,C 3) 1.5434 0.000025 -0.0004 1.5429 10. B(C 9,C 0) 1.3440 -0.000166 0.0001 1.3441 11. B(H 10,C 0) 1.1071 -0.000015 0.0000 1.1071 12. B(H 11,C 1) 1.1155 -0.000030 0.0000 1.1155 13. B(H 12,C 1) 1.1104 0.000020 0.0000 1.1104 14. B(H 13,C 2) 1.1112 -0.000001 -0.0000 1.1112 15. B(H 14,C 2) 1.1134 -0.000044 0.0000 1.1134 16. B(H 15,C 3) 1.1121 -0.000038 0.0001 1.1122 17. B(H 16,C 4) 1.1018 -0.000002 0.0000 1.1018 18. B(H 17,C 5) 1.1019 0.000005 0.0000 1.1019 19. B(H 18,C 6) 1.1014 -0.000011 0.0000 1.1015 20. B(H 19,C 7) 1.1021 0.000011 -0.0000 1.1021 21. B(H 20,C 8) 1.1176 0.000038 -0.0000 1.1176 22. B(H 21,C 8) 1.1108 0.000020 -0.0002 1.1106 23. B(H 22,C 9) 1.1034 -0.000017 -0.0000 1.1034 24. B(H 23,C 9) 1.1013 -0.000011 -0.0001 1.1012 25. A(C 9,C 0,H 10) 118.69 -0.000013 0.03 118.73 26. A(C 1,C 0,C 9) 125.50 -0.000022 0.03 125.53 27. A(C 1,C 0,H 10) 115.79 0.000035 -0.06 115.73 28. A(C 2,C 1,H 12) 110.07 -0.000006 -0.01 110.06 29. A(C 2,C 1,H 11) 108.55 0.000030 -0.00 108.55 30. A(C 0,C 1,H 11) 109.17 -0.000025 -0.02 109.15 31. A(H 11,C 1,H 12) 106.56 0.000003 -0.02 106.54 32. A(C 0,C 1,H 12) 109.48 -0.000116 0.06 109.53 33. A(C 0,C 1,C 2) 112.81 0.000110 -0.00 112.81 34. A(H 13,C 2,H 14) 106.37 0.000161 -0.05 106.32 35. A(C 3,C 2,H 14) 108.03 -0.000237 0.06 108.09 36. A(C 1,C 2,C 3) 114.45 0.000117 -0.07 114.38 37. A(C 1,C 2,H 14) 109.24 0.000013 0.02 109.26 38. A(C 3,C 2,H 13) 109.07 -0.000084 0.04 109.11 39. A(C 1,C 2,H 13) 109.37 0.000032 0.00 109.37 40. A(C 2,C 3,C 4) 110.62 0.000073 0.06 110.67 41. A(C 2,C 3,H 15) 107.13 -0.000023 0.03 107.16 42. A(C 8,C 3,H 15) 108.33 0.000186 -0.16 108.17 43. A(C 4,C 3,C 8) 110.46 0.000111 -0.13 110.33 44. A(C 2,C 3,C 8) 111.29 -0.000232 0.14 111.43 45. A(C 4,C 3,H 15) 108.90 -0.000116 0.07 108.96 46. A(C 5,C 4,H 16) 120.43 0.000142 -0.10 120.33 47. A(C 3,C 4,H 16) 118.84 -0.000104 0.15 118.98 48. A(C 3,C 4,C 5) 120.56 -0.000036 -0.04 120.52 49. A(C 6,C 5,H 17) 118.69 -0.000174 0.04 118.73 50. A(C 4,C 5,H 17) 120.47 0.000155 -0.06 120.42 51. A(C 4,C 5,C 6) 120.84 0.000018 0.01 120.85 52. A(C 5,C 6,H 18) 119.06 -0.000025 0.01 119.08 53. A(C 5,C 6,C 7) 120.25 0.000036 -0.03 120.22 54. A(C 7,C 6,H 18) 120.66 -0.000010 0.01 120.67 55. A(C 6,C 7,C 8) 120.21 0.000092 -0.12 120.09 56. A(C 8,C 7,H 19) 119.06 -0.000016 0.10 119.16 57. A(C 6,C 7,H 19) 120.61 -0.000078 0.02 120.63 58. A(C 3,C 8,C 7) 112.82 -0.000197 -0.04 112.78 59. A(H 20,C 8,H 21) 105.36 -0.000021 0.21 105.57 60. A(C 7,C 8,H 21) 110.86 -0.000087 0.12 110.98 61. A(C 3,C 8,H 21) 109.76 0.000141 0.05 109.81 62. A(C 7,C 8,H 20) 108.04 0.000000 -0.13 107.91 63. A(C 3,C 8,H 20) 109.71 0.000178 -0.20 109.51 64. A(H 22,C 9,H 23) 116.98 -0.000023 0.12 117.10 65. A(C 0,C 9,H 23) 121.69 -0.000018 -0.03 121.67 66. A(C 0,C 9,H 22) 121.33 0.000041 -0.10 121.23 67. D(C 2,C 1,C 0,C 9) 116.95 -0.000082 0.44 117.39 68. D(H 11,C 1,C 0,H 10) 59.05 0.000019 0.38 59.43 69. D(C 2,C 1,C 0,H 10) -61.72 -0.000074 0.40 -61.32 70. D(H 11,C 1,C 0,C 9) -122.28 0.000011 0.43 -121.85 71. D(H 12,C 1,C 0,C 9) -5.99 -0.000066 0.42 -5.57 72. D(C 3,C 2,C 1,H 11) 52.37 -0.000092 0.82 53.18 73. D(H 13,C 2,C 1,H 12) 58.80 -0.000111 0.86 59.66 74. D(C 3,C 2,C 1,C 0) 173.49 -0.000032 0.79 174.28 75. D(H 13,C 2,C 1,C 0) -63.81 -0.000034 0.80 -63.01 76. D(H 13,C 2,C 1,H 11) 175.07 -0.000094 0.82 175.89 77. D(C 3,C 2,C 1,H 12) -63.91 -0.000110 0.85 -63.06 78. D(C 4,C 3,C 2,H 14) -178.78 -0.000050 0.18 -178.60 79. D(C 8,C 3,C 2,C 1) -177.50 0.000062 0.13 -177.37 80. D(C 4,C 3,C 2,C 1) 59.31 0.000030 0.16 59.47 81. D(C 4,C 3,C 2,H 13) -63.56 -0.000030 0.17 -63.39 82. D(C 8,C 3,C 2,H 14) -55.58 -0.000019 0.15 -55.44 83. D(C 8,C 3,C 2,H 13) 59.63 0.000001 0.14 59.77 84. D(C 5,C 4,C 3,H 15) -151.08 -0.000191 0.12 -150.97 85. D(C 5,C 4,C 3,C 8) -32.23 0.000032 -0.13 -32.36 86. D(C 5,C 4,C 3,C 2) 91.44 -0.000136 0.00 91.44 87. D(H 16,C 4,C 3,C 8) 152.48 -0.000001 -0.09 152.39 88. D(H 16,C 4,C 3,C 2) -83.86 -0.000169 0.04 -83.81 89. D(H 17,C 5,C 4,H 16) -0.44 0.000013 -0.08 -0.52 90. D(H 17,C 5,C 4,C 3) -175.66 -0.000009 -0.05 -175.71 91. D(C 6,C 5,C 4,H 16) 179.17 -0.000044 -0.22 178.95 92. D(C 6,C 5,C 4,C 3) 3.95 -0.000066 -0.19 3.76 93. D(H 18,C 6,C 5,H 17) 11.13 -0.000006 0.11 11.24 94. D(H 18,C 6,C 5,C 4) -168.49 0.000049 0.25 -168.24 95. D(C 7,C 6,C 5,H 17) -166.81 -0.000045 0.02 -166.78 96. D(C 7,C 6,C 5,C 4) 13.57 0.000009 0.17 13.74 97. D(C 8,C 7,C 6,C 5) 0.99 0.000051 0.21 1.20 98. D(H 19,C 7,C 6,H 18) -0.84 -0.000019 0.15 -0.69 99. D(H 19,C 7,C 6,C 5) 177.07 0.000020 0.23 177.30 100. D(C 8,C 7,C 6,H 18) -176.92 0.000012 0.13 -176.80 101. D(H 21,C 8,C 7,C 6) -153.74 0.000051 -0.66 -154.40 102. D(H 20,C 8,C 7,H 19) -84.86 0.000156 -0.92 -85.78 103. D(C 3,C 8,C 7,H 19) 153.68 0.000057 -0.55 153.13 104. D(C 3,C 8,C 7,C 6) -30.17 0.000024 -0.53 -30.71 105. D(H 20,C 8,C 3,H 15) 42.22 -0.000025 0.71 42.93 106. D(H 20,C 8,C 3,C 4) -76.97 -0.000064 0.81 -76.16 107. D(H 20,C 8,C 3,C 2) 159.75 -0.000073 0.73 160.47 108. D(H 20,C 8,C 7,C 6) 91.28 0.000123 -0.90 90.38 109. D(C 7,C 8,C 3,H 15) 162.73 -0.000031 0.37 163.11 110. D(C 7,C 8,C 3,C 4) 43.53 -0.000069 0.48 44.01 111. D(C 7,C 8,C 3,C 2) -79.75 -0.000079 0.40 -79.35 112. D(H 23,C 9,C 0,H 10) -0.56 -0.000005 0.02 -0.53 113. D(H 23,C 9,C 0,C 1) -179.19 0.000002 -0.02 -179.21 114. D(H 22,C 9,C 0,H 10) 179.66 -0.000002 0.02 179.68 115. D(H 22,C 9,C 0,C 1) 1.03 0.000006 -0.02 1.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.983 %) Internal coordinates : 0.000 s ( 1.363 %) B/P matrices and projection : 0.002 s (35.799 %) Hessian update/contruction : 0.000 s ( 6.034 %) Making the step : 0.001 s (20.045 %) Converting the step to Cartesian: 0.000 s ( 1.855 %) Storing new data : 0.000 s ( 0.447 %) Checking convergence : 0.000 s ( 0.648 %) Final printing : 0.001 s (32.782 %) Total time : 0.004 s Time for energy+gradient : 5.169 s Time for complete geometry iter : 5.892 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.013739 -0.167945 -0.134869 C 1.687207 0.228029 -0.718802 C 0.609300 0.458589 0.352743 C -0.732519 1.002649 -0.196930 C -1.324628 0.042442 -1.211029 C -2.190287 -0.925871 -0.819378 C -2.636075 -1.016335 0.572263 C -2.419012 0.013857 1.426876 C -1.740378 1.270084 0.940346 C 3.644285 -1.335462 -0.349269 H 3.481491 0.573032 0.541780 H 1.811686 1.168810 -1.305130 H 1.350602 -0.549480 -1.436586 H 0.420966 -0.491905 0.896693 H 0.991522 1.181156 1.108753 H -0.512962 1.969791 -0.700397 H -0.981467 0.092084 -2.256816 H -2.564710 -1.666078 -1.544712 H -3.177167 -1.916705 0.903563 H -2.790624 -0.028773 2.463529 H -2.532574 1.971118 0.579729 H -1.233586 1.797367 1.776104 H 3.212945 -2.105464 -1.011512 H 4.612248 -1.564985 0.123052 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.695142 -0.317371 -0.254865 1 C 6.0000 0 12.011 3.188359 0.430913 -1.358338 2 C 6.0000 0 12.011 1.151410 0.866608 0.666588 3 C 6.0000 0 12.011 -1.384259 1.894731 -0.372144 4 C 6.0000 0 12.011 -2.503184 0.080204 -2.288513 5 C 6.0000 0 12.011 -4.139042 -1.749643 -1.548400 6 C 6.0000 0 12.011 -4.981460 -1.920596 1.081421 7 C 6.0000 0 12.011 -4.571271 0.026186 2.696404 8 C 6.0000 0 12.011 -3.288838 2.400111 1.776996 9 C 6.0000 0 12.011 6.886701 -2.523658 -0.660022 10 H 1.0000 0 1.008 6.579064 1.082873 1.023816 11 H 1.0000 0 1.008 3.423591 2.208730 -2.466339 12 H 1.0000 0 1.008 2.552268 -1.038367 -2.714753 13 H 1.0000 0 1.008 0.795511 -0.929565 1.694504 14 H 1.0000 0 1.008 1.873706 2.232061 2.095239 15 H 1.0000 0 1.008 -0.969358 3.722365 -1.323559 16 H 1.0000 0 1.008 -1.854704 0.174013 -4.264765 17 H 1.0000 0 1.008 -4.846599 -3.148431 -2.919083 18 H 1.0000 0 1.008 -6.003976 -3.622048 1.707488 19 H 1.0000 0 1.008 -5.273515 -0.054373 4.655395 20 H 1.0000 0 1.008 -4.785871 3.724872 1.095529 21 H 1.0000 0 1.008 -2.331139 3.396531 3.356350 22 H 1.0000 0 1.008 6.071586 -3.978750 -1.911481 23 H 1.0000 0 1.008 8.715885 -2.957392 0.232534 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502485400809 0.00000000 0.00000000 C 2 1 0 1.537286382450 112.81076184 0.00000000 C 3 2 1 1.548747298309 114.38009485 174.28071293 C 4 3 2 1.516900152803 110.67654864 59.46251298 C 5 4 3 1.356608668729 120.52392003 91.44383927 C 6 5 4 1.464095999664 120.85085071 3.76089906 C 7 6 5 1.356014289526 120.22308242 13.73588569 C 8 7 6 1.508430322447 120.09517657 1.19151047 C 1 2 3 1.344117011055 125.52831273 117.38873470 H 1 2 3 1.107109719930 115.73216420 298.67685995 H 2 1 3 1.115501979567 109.14884991 120.75582797 H 2 1 3 1.110422161013 109.53132077 237.03992875 H 3 2 1 1.111210469605 109.37557573 296.99068585 H 3 2 1 1.113439376192 109.26310377 52.98782058 H 4 3 2 1.112226673607 107.16332844 300.77875107 H 5 4 3 1.101768977272 118.97757285 276.18647437 H 6 5 4 1.101910903698 120.41539657 184.28766670 H 7 6 5 1.101456205116 119.07691005 191.76017236 H 8 7 6 1.102071908928 120.62816765 177.29941524 H 9 8 7 1.117616422409 107.91219155 90.38261744 H 9 8 7 1.110566431424 110.97620373 205.60258236 H 10 1 2 1.103414631669 121.23161270 1.00159466 H 10 1 2 1.101235289512 121.66603843 180.79142505 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839285927743 0.00000000 0.00000000 C 2 1 0 2.905050252238 112.81076184 0.00000000 C 3 2 1 2.926708244454 114.38009485 174.28071293 C 4 3 2 2.866525861300 110.67654864 59.46251298 C 5 4 3 2.563618854802 120.52392003 91.44383927 C 6 5 4 2.766740473134 120.85085071 3.76089906 C 7 6 5 2.562495640888 120.22308242 13.73588569 C 8 7 6 2.850520201527 120.09517657 1.19151047 C 1 2 3 2.540013042838 125.52831273 117.38873470 H 1 2 3 2.092134170870 115.73216420 298.67685995 H 2 1 3 2.107993243229 109.14884991 120.75582797 H 2 1 3 2.098393777351 109.53132077 237.03992875 H 3 2 1 2.099883464700 109.37557573 296.99068585 H 3 2 1 2.104095487728 109.26310377 52.98782058 H 4 3 2 2.101803811959 107.16332844 300.77875107 H 5 4 3 2.082041629894 118.97757285 276.18647437 H 6 5 4 2.082309831971 120.41539657 184.28766670 H 7 6 5 2.081450576178 119.07691005 191.76017236 H 8 7 6 2.082614087762 120.62816765 177.29941524 H 9 8 7 2.111988961126 107.91219155 90.38261744 H 9 8 7 2.098666408917 110.97620373 205.60258236 H 10 1 2 2.085151466017 121.23161270 1.00159466 H 10 1 2 2.081033106187 121.66603843 180.79142505 ************************************************************ * 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 ... 4701 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11814 la=0 lb=0: 1562 shell pairs la=1 lb=0: 1774 shell pairs la=1 lb=1: 524 shell pairs la=2 lb=0: 508 shell pairs la=2 lb=1: 288 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 = 9.63 MB left = 4086.37 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= 493.002903540431 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.557e-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 ... 104717 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4363 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 27.6 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 -388.6230593951509036 0.00e+00 1.45e-04 1.13e-03 5.54e-03 0.700 0.1 2 -388.6231195388236301 -6.01e-05 1.37e-04 1.11e-03 4.34e-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 -388.6231662928183823 -4.68e-05 3.60e-04 2.90e-03 3.18e-03 0.1 *** Restarting incremental Fock matrix formation *** 4 -388.6232773330350483 -1.11e-04 4.83e-05 4.05e-04 8.41e-05 0.1 5 -388.6232774802004997 -1.47e-07 3.13e-05 3.66e-04 2.28e-04 0.1 6 -388.6232775902552703 -1.10e-07 2.50e-05 2.03e-04 1.33e-04 0.1 7 -388.6232777461234491 -1.56e-07 7.56e-06 8.60e-05 1.09e-05 0.1 8 -388.6232777451184575 1.00e-09 5.22e-06 4.44e-05 1.33e-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 : -388.62327775983442 Eh -10574.97701 eV Components: Nuclear Repulsion : 493.00290354043113 Eh 13415.29103 eV Electronic Energy : -881.62618130026556 Eh -23990.26803 eV One Electron Energy: -1500.26278768712496 Eh -40824.22592 eV Two Electron Energy: 618.63660638685940 Eh 16833.95788 eV Virial components: Potential Energy : -772.50323094150906 Eh -21020.88159 eV Kinetic Energy : 383.87995318167464 Eh 10445.90459 eV Virial Ratio : 2.01235627059670 DFT components: N(Alpha) : 37.000051862423 electrons N(Beta) : 37.000051862423 electrons N(Total) : 74.000103724845 electrons E(X) : -56.317358825357 Eh E(C) : -2.426978339024 Eh E(XC) : -58.744337164381 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0050e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4369e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.2189e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1826e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3295e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5417e-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: 13.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023679579 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.646957338614 ------------------------- -------------------- ************************************************************ * 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 : 0.000357983 -0.000025329 0.000012493 2 C : 0.000339661 0.000073950 -0.000154275 3 C : 0.000274672 0.000177189 0.000142770 4 C : -0.000053502 0.000271674 -0.000054179 5 C : -0.000211991 -0.000030188 -0.000393904 6 C : -0.000351302 -0.000316945 -0.000262546 7 C : -0.000376847 -0.000314709 0.000108074 8 C : -0.000339856 -0.000032334 0.000342266 9 C : -0.000188338 0.000325585 0.000230391 10 C : 0.000332130 -0.000232256 -0.000026854 11 H : 0.000090083 -0.000002619 0.000012349 12 H : 0.000098733 0.000052708 -0.000046933 13 H : 0.000117977 -0.000016228 -0.000045958 14 H : 0.000081582 -0.000011957 0.000058795 15 H : 0.000083850 0.000066662 0.000065202 16 H : -0.000006598 0.000121405 -0.000041785 17 H : -0.000054579 -0.000011594 -0.000171872 18 H : -0.000062282 -0.000092790 -0.000084544 19 H : -0.000074142 -0.000097294 0.000038756 20 H : -0.000074838 -0.000015339 0.000120829 21 H : -0.000071335 0.000111948 0.000048281 22 H : -0.000036917 0.000103366 0.000103645 23 H : 0.000074725 -0.000065931 -0.000008953 24 H : 0.000051132 -0.000038974 0.000007951 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 ... 0.0014311305 RMS gradient ... 0.0001686603 MAX gradient ... 0.0003939036 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000108890 -0.000134993 -0.000105191 2 C : -0.000176328 0.000267597 0.000201867 3 C : 0.000218363 -0.000294485 0.000143079 4 C : -0.000220589 -0.000086592 -0.000070767 5 C : 0.000000571 -0.000004649 0.000082436 6 C : 0.000110620 0.000222726 0.000184557 7 C : 0.000104914 0.000112125 -0.000116601 8 C : 0.000035207 -0.000087678 -0.000166924 9 C : 0.000231957 0.000205156 -0.000078655 10 C : 0.000090672 -0.000142466 0.000055095 11 H : -0.000029030 0.000038997 -0.000038349 12 H : -0.000001914 -0.000067271 -0.000058612 13 H : 0.000014088 -0.000032350 -0.000022724 14 H : -0.000065470 0.000004200 -0.000058382 15 H : -0.000088864 0.000086118 -0.000071588 16 H : 0.000008308 -0.000001875 0.000008729 17 H : -0.000048807 -0.000042913 -0.000012951 18 H : -0.000039125 -0.000059660 0.000067782 19 H : -0.000006177 0.000013241 0.000019721 20 H : -0.000060851 -0.000053471 -0.000013119 21 H : -0.000100783 -0.000061645 0.000015714 22 H : 0.000047590 -0.000090291 0.000016462 23 H : -0.000111624 0.000105036 -0.000028528 24 H : -0.000021619 0.000105143 0.000046950 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0003156456 0.0003546367 0.0000100698 Norm of the Cartesian gradient ... 0.0009149620 RMS gradient ... 0.0001078293 MAX gradient ... 0.0002944853 ------- TIMINGS ------- Total SCF gradient time .... 0.713 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.034 sec ( 4.8%) RI-J Coulomb gradient .... 0.163 sec ( 22.9%) XC gradient .... 0.482 sec ( 67.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.646957339 Eh Current gradient norm .... 0.000914962 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 .... 0.999826994 Lowest eigenvalues of augmented Hessian: -0.000003411 0.004028811 0.006610007 0.010788466 0.012387821 Length of the computed step .... 0.018603820 The final length of the internal step .... 0.018603820 Converting the step to Cartesian space: Initial RMS(Int)= 0.0017348152 Transforming coordinates: Iter 0: RMS(Cart)= 0.0051736736 RMS(Int)= 0.0017345426 done Storing new coordinates .... done The predicted energy change is .... -0.000001706 Previously predicted energy change .... -0.000010763 Actually observed energy change .... -0.000012707 Ratio of predicted to observed change .... 1.180607631 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000127066 0.0000050000 NO RMS gradient 0.0000698246 0.0001000000 YES MAX gradient 0.0002843543 0.0003000000 YES RMS step 0.0017348152 0.0020000000 YES MAX step 0.0051338442 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.07 Max(Dihed) 0.29 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5025 0.000018 -0.0001 1.5024 2. B(C 2,C 1) 1.5373 -0.000157 0.0002 1.5375 3. B(C 3,C 2) 1.5487 0.000003 -0.0002 1.5486 4. B(C 4,C 3) 1.5169 -0.000110 0.0001 1.5170 5. B(C 5,C 4) 1.3566 -0.000192 0.0002 1.3568 6. B(C 6,C 5) 1.4641 -0.000284 0.0003 1.4644 7. B(C 7,C 6) 1.3560 -0.000236 0.0001 1.3561 8. B(C 8,C 7) 1.5084 -0.000018 0.0000 1.5085 9. B(C 8,C 3) 1.5430 -0.000152 0.0000 1.5430 10. B(C 9,C 0) 1.3441 -0.000090 0.0001 1.3442 11. B(H 10,C 0) 1.1071 -0.000008 0.0000 1.1071 12. B(H 11,C 1) 1.1155 -0.000026 0.0000 1.1155 13. B(H 12,C 1) 1.1104 0.000030 -0.0000 1.1104 14. B(H 13,C 2) 1.1112 -0.000019 0.0000 1.1113 15. B(H 14,C 2) 1.1134 -0.000023 0.0000 1.1135 16. B(H 15,C 3) 1.1122 -0.000004 0.0000 1.1123 17. B(H 16,C 4) 1.1018 -0.000003 0.0000 1.1018 18. B(H 17,C 5) 1.1019 0.000010 -0.0000 1.1019 19. B(H 18,C 6) 1.1015 -0.000003 0.0000 1.1015 20. B(H 19,C 7) 1.1021 0.000008 -0.0000 1.1020 21. B(H 20,C 8) 1.1176 0.000027 -0.0000 1.1176 22. B(H 21,C 8) 1.1106 -0.000009 -0.0000 1.1106 23. B(H 22,C 9) 1.1034 -0.000013 0.0000 1.1034 24. B(H 23,C 9) 1.1012 -0.000020 0.0000 1.1012 25. A(C 9,C 0,H 10) 118.73 0.000037 -0.00 118.72 26. A(C 1,C 0,C 9) 125.53 0.000031 0.00 125.53 27. A(C 1,C 0,H 10) 115.73 -0.000067 0.00 115.73 28. A(C 2,C 1,H 12) 110.06 -0.000019 0.00 110.07 29. A(C 2,C 1,H 11) 108.55 0.000061 -0.03 108.52 30. A(C 0,C 1,H 11) 109.15 -0.000026 -0.00 109.15 31. A(H 11,C 1,H 12) 106.53 -0.000029 0.01 106.55 32. A(C 0,C 1,H 12) 109.53 -0.000022 0.03 109.56 33. A(C 0,C 1,C 2) 112.81 0.000032 -0.01 112.80 34. A(H 13,C 2,H 14) 106.31 0.000106 -0.04 106.28 35. A(C 3,C 2,H 14) 108.08 -0.000173 0.05 108.14 36. A(C 1,C 2,C 3) 114.38 -0.000092 -0.00 114.38 37. A(C 1,C 2,H 14) 109.26 0.000092 -0.01 109.26 38. A(C 3,C 2,H 13) 109.11 0.000003 0.01 109.12 39. A(C 1,C 2,H 13) 109.38 0.000076 -0.02 109.36 40. A(C 2,C 3,C 4) 110.68 0.000068 0.01 110.68 41. A(C 2,C 3,H 15) 107.16 0.000020 0.01 107.17 42. A(C 8,C 3,H 15) 108.17 -0.000007 -0.04 108.13 43. A(C 4,C 3,C 8) 110.33 0.000062 -0.05 110.29 44. A(C 2,C 3,C 8) 111.42 -0.000136 0.07 111.49 45. A(C 4,C 3,H 15) 108.96 -0.000008 0.00 108.96 46. A(C 5,C 4,H 16) 120.33 -0.000032 -0.01 120.32 47. A(C 3,C 4,H 16) 118.98 0.000093 0.01 118.99 48. A(C 3,C 4,C 5) 120.52 -0.000060 -0.00 120.52 49. A(C 6,C 5,H 17) 118.73 -0.000120 0.03 118.76 50. A(C 4,C 5,H 17) 120.42 0.000061 -0.03 120.39 51. A(C 4,C 5,C 6) 120.85 0.000059 -0.00 120.85 52. A(C 5,C 6,H 18) 119.08 0.000002 0.00 119.08 53. A(C 5,C 6,C 7) 120.22 0.000027 -0.01 120.22 54. A(C 7,C 6,H 18) 120.67 -0.000028 0.01 120.68 55. A(C 6,C 7,C 8) 120.10 0.000025 -0.04 120.06 56. A(C 8,C 7,H 19) 119.16 0.000069 0.01 119.17 57. A(C 6,C 7,H 19) 120.63 -0.000095 0.03 120.66 58. A(C 3,C 8,C 7) 112.78 -0.000102 0.00 112.79 59. A(H 20,C 8,H 21) 105.57 0.000115 0.01 105.58 60. A(C 7,C 8,H 21) 110.98 -0.000070 0.04 111.02 61. A(C 3,C 8,H 21) 109.81 0.000029 0.01 109.82 62. A(C 7,C 8,H 20) 107.91 -0.000052 -0.00 107.91 63. A(C 3,C 8,H 20) 109.51 0.000096 -0.07 109.44 64. A(H 22,C 9,H 23) 117.10 0.000188 -0.02 117.08 65. A(C 0,C 9,H 23) 121.67 -0.000050 0.01 121.68 66. A(C 0,C 9,H 22) 121.23 -0.000137 0.01 121.24 67. D(C 2,C 1,C 0,C 9) 117.39 -0.000064 0.27 117.66 68. D(H 11,C 1,C 0,H 10) 59.43 0.000022 0.20 59.63 69. D(C 2,C 1,C 0,H 10) -61.32 -0.000058 0.24 -61.08 70. D(H 11,C 1,C 0,C 9) -121.86 0.000016 0.23 -121.63 71. D(H 12,C 1,C 0,C 9) -5.57 -0.000046 0.25 -5.32 72. D(C 3,C 2,C 1,H 11) 53.18 -0.000040 0.29 53.48 73. D(H 13,C 2,C 1,H 12) 59.65 -0.000032 0.29 59.95 74. D(C 3,C 2,C 1,C 0) 174.28 -0.000010 0.26 174.54 75. D(H 13,C 2,C 1,C 0) -63.01 -0.000013 0.26 -62.75 76. D(H 13,C 2,C 1,H 11) 175.89 -0.000043 0.29 176.19 77. D(C 3,C 2,C 1,H 12) -63.06 -0.000029 0.29 -62.76 78. D(C 4,C 3,C 2,H 14) -178.60 -0.000051 0.05 -178.55 79. D(C 8,C 3,C 2,C 1) -177.37 0.000051 0.01 -177.37 80. D(C 4,C 3,C 2,C 1) 59.46 0.000020 0.02 59.48 81. D(C 4,C 3,C 2,H 13) -63.39 -0.000017 0.03 -63.36 82. D(C 8,C 3,C 2,H 14) -55.43 -0.000020 0.04 -55.40 83. D(C 8,C 3,C 2,H 13) 59.77 0.000014 0.02 59.80 84. D(C 5,C 4,C 3,H 15) -150.97 -0.000008 0.05 -150.92 85. D(C 5,C 4,C 3,C 8) -32.35 0.000015 -0.03 -32.38 86. D(C 5,C 4,C 3,C 2) 91.44 -0.000068 0.03 91.48 87. D(H 16,C 4,C 3,C 8) 152.40 0.000014 -0.02 152.37 88. D(H 16,C 4,C 3,C 2) -83.81 -0.000070 0.04 -83.78 89. D(H 17,C 5,C 4,H 16) -0.52 -0.000002 -0.03 -0.55 90. D(H 17,C 5,C 4,C 3) -175.71 -0.000010 -0.02 -175.74 91. D(C 6,C 5,C 4,H 16) 178.95 -0.000029 -0.06 178.89 92. D(C 6,C 5,C 4,C 3) 3.76 -0.000037 -0.05 3.71 93. D(H 18,C 6,C 5,H 17) 11.24 -0.000012 0.06 11.30 94. D(H 18,C 6,C 5,C 4) -168.24 0.000013 0.09 -168.15 95. D(C 7,C 6,C 5,H 17) -166.78 -0.000030 0.02 -166.76 96. D(C 7,C 6,C 5,C 4) 13.74 -0.000005 0.05 13.78 97. D(C 8,C 7,C 6,C 5) 1.19 0.000039 0.05 1.24 98. D(H 19,C 7,C 6,H 18) -0.69 -0.000003 0.04 -0.65 99. D(H 19,C 7,C 6,C 5) 177.30 0.000016 0.08 177.38 100. D(C 8,C 7,C 6,H 18) -176.80 0.000021 0.01 -176.79 101. D(H 21,C 8,C 7,C 6) -154.40 0.000091 -0.19 -154.59 102. D(H 20,C 8,C 7,H 19) -85.78 0.000050 -0.25 -86.03 103. D(C 3,C 8,C 7,H 19) 153.13 0.000030 -0.17 152.96 104. D(C 3,C 8,C 7,C 6) -30.71 0.000001 -0.14 -30.85 105. D(H 20,C 8,C 3,H 15) 42.93 0.000059 0.12 43.05 106. D(H 20,C 8,C 3,C 4) -76.16 0.000037 0.17 -75.99 107. D(H 20,C 8,C 3,C 2) 160.48 0.000001 0.15 160.63 108. D(H 20,C 8,C 7,C 6) 90.38 0.000021 -0.22 90.16 109. D(C 7,C 8,C 3,H 15) 163.11 -0.000007 0.07 163.19 110. D(C 7,C 8,C 3,C 4) 44.01 -0.000029 0.13 44.14 111. D(C 7,C 8,C 3,C 2) -79.35 -0.000065 0.10 -79.24 112. D(H 23,C 9,C 0,H 10) -0.53 0.000003 0.01 -0.52 113. D(H 23,C 9,C 0,C 1) -179.21 0.000010 -0.02 -179.23 114. D(H 22,C 9,C 0,H 10) 179.68 0.000009 0.00 179.68 115. D(H 22,C 9,C 0,C 1) 1.00 0.000015 -0.03 0.97 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.633 %) Internal coordinates : 0.000 s ( 0.823 %) B/P matrices and projection : 0.001 s (26.947 %) Hessian update/contruction : 0.000 s ( 5.170 %) Making the step : 0.001 s (15.256 %) Converting the step to Cartesian: 0.000 s ( 1.435 %) Storing new data : 0.000 s ( 0.359 %) Checking convergence : 0.000 s ( 0.443 %) Final printing : 0.002 s (48.913 %) Total time : 0.005 s Time for energy+gradient : 5.024 s Time for complete geometry iter : 5.662 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.012886 -0.170448 -0.132720 C 1.688100 0.229972 -0.717416 C 0.609400 0.460441 0.353626 C -0.732534 1.002772 -0.196982 C -1.323670 0.041012 -1.210369 C -2.189302 -0.927260 -0.818029 C -2.635114 -1.016819 0.573941 C -2.418926 0.014577 1.427495 C -1.742317 1.270971 0.938475 C 3.643536 -1.336862 -0.353116 H 3.479520 0.566067 0.549562 H 1.815385 1.172336 -1.300672 H 1.350364 -0.544584 -1.437789 H 0.421886 -0.489985 0.898065 H 0.991207 1.183119 1.109786 H -0.513858 1.969705 -0.701300 H -0.979883 0.089302 -2.256020 H -2.562980 -1.668042 -1.543137 H -3.174864 -1.917611 0.906297 H -2.789166 -0.027327 2.464639 H -2.535437 1.968785 0.573787 H -1.238118 1.802483 1.773103 H 3.213520 -2.102700 -1.021050 H 4.610368 -1.569903 0.119826 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.693529 -0.322100 -0.250805 1 C 6.0000 0 12.011 3.190046 0.434584 -1.355720 2 C 6.0000 0 12.011 1.151600 0.870107 0.668257 3 C 6.0000 0 12.011 -1.384289 1.894964 -0.372242 4 C 6.0000 0 12.011 -2.501374 0.077502 -2.287267 5 C 6.0000 0 12.011 -4.137181 -1.752267 -1.545851 6 C 6.0000 0 12.011 -4.979644 -1.921509 1.084592 7 C 6.0000 0 12.011 -4.571107 0.027547 2.697575 8 C 6.0000 0 12.011 -3.292501 2.401787 1.773461 9 C 6.0000 0 12.011 6.885285 -2.526303 -0.667293 10 H 1.0000 0 1.008 6.575340 1.069712 1.038522 11 H 1.0000 0 1.008 3.430581 2.215395 -2.457913 12 H 1.0000 0 1.008 2.551818 -1.029115 -2.717028 13 H 1.0000 0 1.008 0.797249 -0.925938 1.697097 14 H 1.0000 0 1.008 1.873110 2.235772 2.097191 15 H 1.0000 0 1.008 -0.971050 3.722203 -1.325264 16 H 1.0000 0 1.008 -1.851711 0.168756 -4.263260 17 H 1.0000 0 1.008 -4.843330 -3.152143 -2.916106 18 H 1.0000 0 1.008 -5.999624 -3.623760 1.712653 19 H 1.0000 0 1.008 -5.270761 -0.051641 4.657493 20 H 1.0000 0 1.008 -4.791282 3.720465 1.084300 21 H 1.0000 0 1.008 -2.339705 3.406200 3.350678 22 H 1.0000 0 1.008 6.072672 -3.973527 -1.929506 23 H 1.0000 0 1.008 8.712333 -2.966687 0.226439 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502419237640 0.00000000 0.00000000 C 2 1 0 1.537478324881 112.79890851 0.00000000 C 3 2 1 1.548573874350 114.38017698 174.54533419 C 4 3 2 1.517029197100 110.68067146 59.47812266 C 5 4 3 1.356760812200 120.52324831 91.47604443 C 6 5 4 1.464360197160 120.84812718 3.70951961 C 7 6 5 1.356123369638 120.21495814 13.78502507 C 8 7 6 1.508464755826 120.06074106 1.23914879 C 1 2 3 1.344178381105 125.53228547 117.66055005 H 1 2 3 1.107118687042 115.73340649 298.91737653 H 2 1 3 1.115544473458 109.14775679 120.71032202 H 2 1 3 1.110378475157 109.55848228 237.02259281 H 3 2 1 1.111253756480 109.35869841 297.25244926 H 3 2 1 1.113471001314 109.25601901 53.18938148 H 4 3 2 1.112257061498 107.17557505 300.78460347 H 5 4 3 1.101774432131 118.98663841 276.22517364 H 6 5 4 1.101896198975 120.38809586 184.26490107 H 7 6 5 1.101461704888 119.07977758 191.84470806 H 8 7 6 1.102044395625 120.65479218 177.37593691 H 9 8 7 1.117578893719 107.91022217 90.16113810 H 9 8 7 1.110551330147 111.01597307 205.41075806 H 10 1 2 1.103430246752 121.24351928 0.96946872 H 10 1 2 1.101248104419 121.67629441 180.76847475 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839160897474 0.00000000 0.00000000 C 2 1 0 2.905412970866 112.79890851 0.00000000 C 3 2 1 2.926380520666 114.38017698 174.54533419 C 4 3 2 2.866769719682 110.68067146 59.47812266 C 5 4 3 2.563906364295 120.52324831 91.47604443 C 6 5 4 2.767239734048 120.84812718 3.70951961 C 7 6 5 2.562701772427 120.21495814 13.78502507 C 8 7 6 2.850585271184 120.06074106 1.23914879 C 1 2 3 2.540129015425 125.53228547 117.66055005 H 1 2 3 2.092151116256 115.73340649 298.91737653 H 2 1 3 2.108073545045 109.14775679 120.71032202 H 2 1 3 2.098311223049 109.55848228 237.02259281 H 3 2 1 2.099965265039 109.35869841 297.25244926 H 3 2 1 2.104155250546 109.25601901 53.18938148 H 4 3 2 2.101861236751 107.17557505 300.78460347 H 5 4 3 2.082051938084 118.98663841 276.22517364 H 6 5 4 2.082282044072 120.38809586 184.26490107 H 7 6 5 2.081460969241 119.07977758 191.84470806 H 8 7 6 2.082562095154 120.65479218 177.37593691 H 9 8 7 2.111918042180 107.91022217 90.16113810 H 9 8 7 2.098637871641 111.01597307 205.41075806 H 10 1 2 2.085180974246 121.24351928 0.96946872 H 10 1 2 2.081057322852 121.67629441 180.76847475 ************************************************************ * 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 ... 4701 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11815 la=0 lb=0: 1562 shell pairs la=1 lb=0: 1774 shell pairs la=1 lb=1: 524 shell pairs la=2 lb=0: 508 shell pairs la=2 lb=1: 288 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 = 9.63 MB left = 4086.37 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= 492.986346762897 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.570e-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 ... 104716 Total number of batches ... 1648 Average number of points per batch ... 63 Average number of grid points per atom ... 4363 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: 27.6 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 *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6232524544969920 0.00e+00 1.74e-04 1.51e-03 1.87e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -388.6232789900338958 -2.65e-05 8.80e-05 6.64e-04 1.85e-04 0.1 3 -388.6232815305551185 -2.54e-06 2.34e-05 2.31e-04 5.00e-05 0.1 4 -388.6232813405432580 1.90e-07 1.65e-05 1.68e-04 1.33e-04 0.1 5 -388.6232815716863342 -2.31e-07 5.08e-06 4.67e-05 5.15e-06 0.1 6 -388.6232815758894503 -4.20e-09 2.60e-06 2.22e-05 8.43e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62328157194247 Eh -10574.97711 eV Components: Nuclear Repulsion : 492.98634676289657 Eh 13414.84049 eV Electronic Energy : -881.60962833483904 Eh -23989.81761 eV One Electron Energy: -1500.22998550749503 Eh -40823.33332 eV Two Electron Energy: 618.62035717265599 Eh 16833.51572 eV Virial components: Potential Energy : -772.50143918333333 Eh -21020.83284 eV Kinetic Energy : 383.87815761139086 Eh 10445.85573 eV Virial Ratio : 2.01236101577146 DFT components: N(Alpha) : 37.000050600624 electrons N(Beta) : 37.000050600624 electrons N(Total) : 74.000101201249 electrons E(X) : -56.316956500049 Eh E(C) : -2.426948467539 Eh E(XC) : -58.743904967588 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.2031e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2212e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6011e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.2800e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.4291e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6883e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023678058 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.646959630386 ------------------------- -------------------- ************************************************************ * 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 : 0.000357964 -0.000025751 0.000013064 2 C : 0.000339711 0.000074710 -0.000153726 3 C : 0.000275120 0.000177693 0.000142903 4 C : -0.000053631 0.000271694 -0.000054447 5 C : -0.000211916 -0.000030655 -0.000393872 6 C : -0.000350981 -0.000317384 -0.000262234 7 C : -0.000376568 -0.000314834 0.000108449 8 C : -0.000339918 -0.000032212 0.000342263 9 C : -0.000189010 0.000325751 0.000229503 10 C : 0.000331938 -0.000232410 -0.000027517 11 H : 0.000090007 -0.000002859 0.000012513 12 H : 0.000098713 0.000052881 -0.000046654 13 H : 0.000117878 -0.000015944 -0.000045909 14 H : 0.000081762 -0.000011802 0.000058810 15 H : 0.000083952 0.000066794 0.000065241 16 H : -0.000006602 0.000121345 -0.000041846 17 H : -0.000054510 -0.000011868 -0.000171888 18 H : -0.000062192 -0.000092929 -0.000084503 19 H : -0.000074051 -0.000097345 0.000038880 20 H : -0.000074814 -0.000015282 0.000120909 21 H : -0.000071419 0.000111757 0.000047961 22 H : -0.000037112 0.000103607 0.000103422 23 H : 0.000074627 -0.000065898 -0.000009148 24 H : 0.000051053 -0.000039058 0.000007827 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 ... 0.0014312227 RMS gradient ... 0.0001686712 MAX gradient ... 0.0003938724 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000034769 -0.000062682 -0.000057570 2 C : -0.000082084 0.000119453 0.000084624 3 C : 0.000134897 -0.000151974 0.000068595 4 C : -0.000122362 -0.000121188 -0.000004380 5 C : 0.000060045 0.000066809 0.000010061 6 C : 0.000041439 0.000095194 0.000088633 7 C : 0.000049856 0.000050338 -0.000045614 8 C : -0.000008896 -0.000047721 -0.000043284 9 C : 0.000120653 0.000197423 -0.000071487 10 C : 0.000117778 -0.000151208 0.000037366 11 H : -0.000024088 0.000035458 -0.000026719 12 H : -0.000005624 -0.000032157 -0.000031948 13 H : -0.000013624 -0.000003210 -0.000022312 14 H : -0.000023251 0.000006890 -0.000021224 15 H : -0.000052512 0.000045835 -0.000027764 16 H : -0.000012064 0.000025863 0.000027759 17 H : -0.000034639 -0.000055032 -0.000012554 18 H : -0.000015746 -0.000024371 0.000031503 19 H : -0.000009880 0.000014241 0.000025522 20 H : -0.000023535 -0.000037723 -0.000006322 21 H : -0.000068939 -0.000075338 -0.000008444 22 H : 0.000050275 -0.000056745 -0.000004476 23 H : -0.000094980 0.000084653 -0.000027657 24 H : -0.000017489 0.000077191 0.000037693 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002941997 0.0003574661 0.0000001044 Norm of the Cartesian gradient ... 0.0005575708 RMS gradient ... 0.0000657103 MAX gradient ... 0.0001974229 ------- TIMINGS ------- Total SCF gradient time .... 0.683 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.025 sec ( 3.7%) RI-J Coulomb gradient .... 0.141 sec ( 20.6%) XC gradient .... 0.482 sec ( 70.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 24 Number of internal coordinates .... 115 Current Energy .... -388.646959630 Eh Current gradient norm .... 0.000557571 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 .... 0.999951164 Lowest eigenvalues of augmented Hessian: -0.000001470 0.004242069 0.005860180 0.010500312 0.012517503 Length of the computed step .... 0.009883261 The final length of the internal step .... 0.009883261 Converting the step to Cartesian space: Initial RMS(Int)= 0.0009216189 Transforming coordinates: Iter 0: RMS(Cart)= 0.0026303491 RMS(Int)= 0.0009215287 done Storing new coordinates .... done The predicted energy change is .... -0.000000735 Previously predicted energy change .... -0.000001706 Actually observed energy change .... -0.000002292 Ratio of predicted to observed change .... 1.343319329 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000022918 0.0000050000 YES RMS gradient 0.0000398697 0.0001000000 YES MAX gradient 0.0001498482 0.0003000000 YES RMS step 0.0009216189 0.0020000000 YES MAX step 0.0037935733 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.06 Max(Dihed) 0.22 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) 1.5024 0.000009 -0.0001 1.5024 2. B(C 2,C 1) 1.5375 -0.000077 0.0002 1.5377 3. B(C 3,C 2) 1.5486 0.000005 -0.0001 1.5484 4. B(C 4,C 3) 1.5170 -0.000067 0.0002 1.5172 5. B(C 5,C 4) 1.3568 -0.000065 0.0001 1.3568 6. B(C 6,C 5) 1.4644 -0.000110 0.0002 1.4646 7. B(C 7,C 6) 1.3561 -0.000119 0.0001 1.3562 8. B(C 8,C 7) 1.5085 0.000019 -0.0001 1.5084 9. B(C 8,C 3) 1.5430 -0.000092 0.0001 1.5431 10. B(C 9,C 0) 1.3442 -0.000015 0.0000 1.3442 11. B(H 10,C 0) 1.1071 -0.000001 -0.0000 1.1071 12. B(H 11,C 1) 1.1155 -0.000011 0.0000 1.1156 13. B(H 12,C 1) 1.1104 0.000018 -0.0001 1.1103 14. B(H 13,C 2) 1.1113 -0.000010 0.0000 1.1113 15. B(H 14,C 2) 1.1135 -0.000007 0.0000 1.1135 16. B(H 15,C 3) 1.1123 0.000008 -0.0000 1.1123 17. B(H 16,C 4) 1.1018 0.000001 0.0000 1.1018 18. B(H 17,C 5) 1.1019 0.000002 -0.0000 1.1019 19. B(H 18,C 6) 1.1015 0.000000 0.0000 1.1015 20. B(H 19,C 7) 1.1020 0.000001 -0.0000 1.1020 21. B(H 20,C 8) 1.1176 0.000004 -0.0000 1.1176 22. B(H 21,C 8) 1.1106 -0.000008 0.0000 1.1106 23. B(H 22,C 9) 1.1034 -0.000006 0.0000 1.1034 24. B(H 23,C 9) 1.1012 -0.000015 0.0000 1.1013 25. A(C 9,C 0,H 10) 118.72 0.000030 -0.01 118.71 26. A(C 1,C 0,C 9) 125.53 0.000029 -0.00 125.53 27. A(C 1,C 0,H 10) 115.73 -0.000059 0.02 115.75 28. A(C 2,C 1,H 12) 110.07 -0.000016 0.01 110.08 29. A(C 2,C 1,H 11) 108.52 0.000035 -0.03 108.49 30. A(C 0,C 1,H 11) 109.15 -0.000003 -0.00 109.15 31. A(H 11,C 1,H 12) 106.55 -0.000022 0.02 106.56 32. A(C 0,C 1,H 12) 109.56 0.000015 0.01 109.57 33. A(C 0,C 1,C 2) 112.80 -0.000010 -0.01 112.79 34. A(H 13,C 2,H 14) 106.27 0.000048 -0.03 106.24 35. A(C 3,C 2,H 14) 108.14 -0.000086 0.04 108.18 36. A(C 1,C 2,C 3) 114.38 -0.000091 0.02 114.40 37. A(C 1,C 2,H 14) 109.26 0.000072 -0.02 109.24 38. A(C 3,C 2,H 13) 109.12 0.000018 -0.00 109.12 39. A(C 1,C 2,H 13) 109.36 0.000048 -0.02 109.34 40. A(C 2,C 3,C 4) 110.68 0.000021 -0.00 110.68 41. A(C 2,C 3,H 15) 107.18 0.000019 0.01 107.18 42. A(C 8,C 3,H 15) 108.13 -0.000044 -0.00 108.13 43. A(C 4,C 3,C 8) 110.29 0.000038 -0.02 110.27 44. A(C 2,C 3,C 8) 111.49 -0.000045 0.04 111.52 45. A(C 4,C 3,H 15) 108.96 0.000009 -0.01 108.94 46. A(C 5,C 4,H 16) 120.32 -0.000039 0.01 120.33 47. A(C 3,C 4,H 16) 118.99 0.000086 -0.02 118.96 48. A(C 3,C 4,C 5) 120.52 -0.000048 0.01 120.54 49. A(C 6,C 5,H 17) 118.76 -0.000054 0.02 118.78 50. A(C 4,C 5,H 17) 120.39 0.000015 -0.02 120.37 51. A(C 4,C 5,C 6) 120.85 0.000039 -0.01 120.84 52. A(C 5,C 6,H 18) 119.08 0.000016 -0.00 119.08 53. A(C 5,C 6,C 7) 120.21 0.000012 -0.00 120.21 54. A(C 7,C 6,H 18) 120.68 -0.000028 0.01 120.68 55. A(C 6,C 7,C 8) 120.06 -0.000006 -0.01 120.05 56. A(C 8,C 7,H 19) 119.17 0.000055 -0.02 119.16 57. A(C 6,C 7,H 19) 120.65 -0.000049 0.02 120.68 58. A(C 3,C 8,C 7) 112.79 -0.000033 0.02 112.80 59. A(H 20,C 8,H 21) 105.58 0.000081 -0.04 105.54 60. A(C 7,C 8,H 21) 111.02 -0.000030 0.01 111.03 61. A(C 3,C 8,H 21) 109.82 -0.000014 0.01 109.83 62. A(C 7,C 8,H 20) 107.91 -0.000043 0.03 107.94 63. A(C 3,C 8,H 20) 109.44 0.000048 -0.03 109.41 64. A(H 22,C 9,H 23) 117.08 0.000150 -0.06 117.02 65. A(C 0,C 9,H 23) 121.68 -0.000028 0.02 121.69 66. A(C 0,C 9,H 22) 121.24 -0.000122 0.04 121.28 67. D(C 2,C 1,C 0,C 9) 117.66 -0.000035 0.22 117.88 68. D(H 11,C 1,C 0,H 10) 59.63 0.000007 0.14 59.77 69. D(C 2,C 1,C 0,H 10) -61.08 -0.000029 0.19 -60.90 70. D(H 11,C 1,C 0,C 9) -121.63 0.000001 0.17 -121.45 71. D(H 12,C 1,C 0,C 9) -5.32 -0.000019 0.20 -5.11 72. D(C 3,C 2,C 1,H 11) 53.48 -0.000016 0.14 53.62 73. D(H 13,C 2,C 1,H 12) 59.95 -0.000006 0.13 60.08 74. D(C 3,C 2,C 1,C 0) 174.55 -0.000002 0.11 174.66 75. D(H 13,C 2,C 1,C 0) -62.75 -0.000007 0.11 -62.63 76. D(H 13,C 2,C 1,H 11) 176.18 -0.000021 0.14 176.32 77. D(C 3,C 2,C 1,H 12) -62.76 -0.000001 0.13 -62.63 78. D(C 4,C 3,C 2,H 14) -178.55 -0.000035 0.02 -178.53 79. D(C 8,C 3,C 2,C 1) -177.36 0.000029 -0.01 -177.37 80. D(C 4,C 3,C 2,C 1) 59.48 -0.000003 0.00 59.48 81. D(C 4,C 3,C 2,H 13) -63.36 -0.000015 0.01 -63.35 82. D(C 8,C 3,C 2,H 14) -55.39 -0.000002 0.02 -55.38 83. D(C 8,C 3,C 2,H 13) 59.80 0.000017 0.00 59.80 84. D(C 5,C 4,C 3,H 15) -150.92 0.000028 0.04 -150.88 85. D(C 5,C 4,C 3,C 8) -32.37 0.000003 0.01 -32.36 86. D(C 5,C 4,C 3,C 2) 91.48 -0.000013 0.04 91.51 87. D(H 16,C 4,C 3,C 8) 152.38 0.000006 0.00 152.38 88. D(H 16,C 4,C 3,C 2) -83.77 -0.000010 0.03 -83.75 89. D(H 17,C 5,C 4,H 16) -0.55 -0.000003 -0.01 -0.56 90. D(H 17,C 5,C 4,C 3) -175.74 -0.000007 -0.02 -175.75 91. D(C 6,C 5,C 4,H 16) 178.90 -0.000010 -0.01 178.89 92. D(C 6,C 5,C 4,C 3) 3.71 -0.000013 -0.02 3.69 93. D(H 18,C 6,C 5,H 17) 11.30 -0.000006 0.03 11.33 94. D(H 18,C 6,C 5,C 4) -168.16 -0.000000 0.04 -168.12 95. D(C 7,C 6,C 5,H 17) -166.76 -0.000014 0.01 -166.75 96. D(C 7,C 6,C 5,C 4) 13.79 -0.000008 0.01 13.80 97. D(C 8,C 7,C 6,C 5) 1.24 0.000021 0.01 1.25 98. D(H 19,C 7,C 6,H 18) -0.65 0.000002 0.01 -0.64 99. D(H 19,C 7,C 6,C 5) 177.38 0.000011 0.03 177.41 100. D(C 8,C 7,C 6,H 18) -176.79 0.000012 -0.02 -176.81 101. D(H 21,C 8,C 7,C 6) -154.59 0.000064 -0.05 -154.64 102. D(H 20,C 8,C 7,H 19) -86.03 0.000021 -0.06 -86.09 103. D(C 3,C 8,C 7,H 19) 152.96 0.000010 -0.05 152.91 104. D(C 3,C 8,C 7,C 6) -30.85 -0.000003 -0.02 -30.87 105. D(H 20,C 8,C 3,H 15) 43.05 0.000049 -0.04 43.01 106. D(H 20,C 8,C 3,C 4) -75.99 0.000043 -0.01 -76.01 107. D(H 20,C 8,C 3,C 2) 160.63 0.000019 -0.02 160.61 108. D(H 20,C 8,C 7,C 6) 90.16 0.000007 -0.03 90.13 109. D(C 7,C 8,C 3,H 15) 163.19 0.000007 -0.02 163.17 110. D(C 7,C 8,C 3,C 4) 44.14 0.000000 0.01 44.15 111. D(C 7,C 8,C 3,C 2) -79.24 -0.000023 0.01 -79.23 112. D(H 23,C 9,C 0,H 10) -0.52 0.000004 0.00 -0.52 113. D(H 23,C 9,C 0,C 1) -179.23 0.000011 -0.03 -179.26 114. D(H 22,C 9,C 0,H 10) 179.68 0.000007 -0.01 179.67 115. D(H 22,C 9,C 0,C 1) 0.97 0.000015 -0.04 0.93 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.398 %) Internal coordinates : 0.000 s ( 0.398 %) B/P matrices and projection : 0.001 s (17.358 %) Hessian update/contruction : 0.000 s ( 5.283 %) Making the step : 0.001 s (14.214 %) Converting the step to Cartesian: 0.000 s ( 1.426 %) Storing new data : 0.000 s ( 0.356 %) Checking convergence : 0.000 s ( 0.482 %) Final printing : 0.003 s (60.084 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 16 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.012511 -0.171672 -0.131449 C 1.688621 0.230479 -0.716833 C 0.609380 0.461319 0.353885 C -0.732664 1.002733 -0.196980 C -1.323358 0.039937 -1.209867 C -2.189188 -0.928185 -0.817322 C -2.635488 -1.016902 0.574773 C -2.419721 0.015224 1.427702 C -1.743316 1.271311 0.937787 C 3.644030 -1.336950 -0.355465 H 3.478119 0.562333 0.554228 H 1.817160 1.173546 -1.298741 H 1.350570 -0.542959 -1.438178 H 0.422270 -0.488996 0.898744 H 0.991361 1.183906 1.110072 H -0.514485 1.969341 -0.702134 H -0.978914 0.087761 -2.255323 H -2.562407 -1.669221 -1.542392 H -3.174846 -1.917751 0.907611 H -2.789605 -0.025812 2.464995 H -2.536069 1.968799 0.571716 H -1.240124 1.804346 1.772084 H 3.215760 -2.100987 -1.026606 H 4.610405 -1.571597 0.117696 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.692821 -0.324413 -0.248403 1 C 6.0000 0 12.011 3.191030 0.435542 -1.354619 2 C 6.0000 0 12.011 1.151562 0.871767 0.668745 3 C 6.0000 0 12.011 -1.384535 1.894890 -0.372238 4 C 6.0000 0 12.011 -2.500784 0.075470 -2.286317 5 C 6.0000 0 12.011 -4.136965 -1.754015 -1.544516 6 C 6.0000 0 12.011 -4.980350 -1.921666 1.086163 7 C 6.0000 0 12.011 -4.572611 0.028769 2.697966 8 C 6.0000 0 12.011 -3.294390 2.402429 1.772161 9 C 6.0000 0 12.011 6.886218 -2.526470 -0.671732 10 H 1.0000 0 1.008 6.572692 1.062655 1.047340 11 H 1.0000 0 1.008 3.433935 2.217681 -2.454264 12 H 1.0000 0 1.008 2.552207 -1.026044 -2.717763 13 H 1.0000 0 1.008 0.797974 -0.924068 1.698380 14 H 1.0000 0 1.008 1.873401 2.237258 2.097732 15 H 1.0000 0 1.008 -0.972236 3.721516 -1.326840 16 H 1.0000 0 1.008 -1.849880 0.165845 -4.261943 17 H 1.0000 0 1.008 -4.842248 -3.154370 -2.914699 18 H 1.0000 0 1.008 -5.999589 -3.624025 1.715135 19 H 1.0000 0 1.008 -5.271590 -0.048778 4.658166 20 H 1.0000 0 1.008 -4.792476 3.720491 1.080386 21 H 1.0000 0 1.008 -2.343495 3.409719 3.348754 22 H 1.0000 0 1.008 6.076906 -3.970290 -1.940005 23 H 1.0000 0 1.008 8.712403 -2.969889 0.222414 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502360033748 0.00000000 0.00000000 C 2 1 0 1.537687853007 112.78987142 0.00000000 C 3 2 1 1.548439423991 114.39838850 174.65920876 C 4 3 2 1.517179872493 110.67458831 59.47881019 C 5 4 3 1.356838783587 120.53677235 91.51292897 C 6 5 4 1.464576117499 120.84161435 3.69165434 C 7 6 5 1.356218061618 120.21183506 13.79840784 C 8 7 6 1.508407928872 120.05360542 1.24450805 C 1 2 3 1.344199304738 125.52896056 117.87801583 H 1 2 3 1.107116903201 115.75040410 299.10419922 H 2 1 3 1.115578437524 109.14721149 120.66775388 H 2 1 3 1.110325208573 109.57075298 237.00785220 H 3 2 1 1.111296735587 109.34139573 297.36544258 H 3 2 1 1.113490177431 109.24009526 53.24670536 H 4 3 2 1.112256379066 107.18305765 300.79934684 H 5 4 3 1.101774720064 118.96159221 276.25351072 H 6 5 4 1.101886412883 120.37215700 184.24889782 H 7 6 5 1.101461890988 119.07700631 191.87984409 H 8 7 6 1.102032449360 120.67857413 177.40928257 H 9 8 7 1.117566673965 107.93936030 90.12921017 H 9 8 7 1.110576327982 111.03029040 205.35498046 H 10 1 2 1.103447912772 121.28292574 0.93023687 H 10 1 2 1.101282019754 121.69270798 180.73875398 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839049018332 0.00000000 0.00000000 C 2 1 0 2.905808921641 112.78987142 0.00000000 C 3 2 1 2.926126446310 114.39838850 174.65920876 C 4 3 2 2.867054454909 110.67458831 59.47881019 C 5 4 3 2.564053708862 120.53677235 91.51292897 C 6 5 4 2.767647764354 120.84161435 3.69165434 C 7 6 5 2.562880714335 120.21183506 13.79840784 C 8 7 6 2.850477883804 120.05360542 1.24450805 C 1 2 3 2.540168555362 125.52896056 117.87801583 H 1 2 3 2.092147745285 115.75040410 299.10419922 H 2 1 3 2.108137727827 109.14721149 120.66775388 H 2 1 3 2.098210563793 109.57075298 237.00785220 H 3 2 1 2.100046483780 109.34139573 297.36544258 H 3 2 1 2.104191488155 109.24009526 53.24670536 H 4 3 2 2.101859947142 107.18305765 300.79934684 H 5 4 3 2.082052482199 118.96159221 276.25351072 H 6 5 4 2.082263551038 120.37215700 184.24889782 H 7 6 5 2.081461320918 119.07700631 191.87984409 H 8 7 6 2.082539519986 120.67857413 177.40928257 H 9 8 7 2.111894950190 107.93936030 90.12921017 H 9 8 7 2.098685110702 111.03029040 205.35498046 H 10 1 2 2.085214358187 121.28292574 0.93023687 H 10 1 2 2.081121413546 121.69270798 180.73875398 --------------------- 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 ... 4701 Total number of primitive shell pairs ... 18317 Primitive shell pairs kept ... 11814 la=0 lb=0: 1562 shell pairs la=1 lb=0: 1774 shell pairs la=1 lb=1: 524 shell pairs la=2 lb=0: 508 shell pairs la=2 lb=1: 288 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 = 9.63 MB left = 4086.37 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= 492.951892264281 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.576e-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 ... 104715 Total number of batches ... 1646 Average number of points per batch ... 63 Average number of grid points per atom ... 4363 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: 27.6 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 .... 492.9518922643 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: 12.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -388.6232762586892022 0.00e+00 9.78e-05 9.28e-04 1.31e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -388.6232844509346478 -8.19e-06 5.19e-05 4.04e-04 1.29e-04 0.2 3 -388.6232853164692642 -8.66e-07 1.63e-05 1.79e-04 3.11e-05 0.1 4 -388.6232852234896882 9.30e-08 1.18e-05 1.41e-04 7.94e-05 0.1 5 -388.6232853315549391 -1.08e-07 4.10e-06 3.43e-05 5.37e-06 0.1 6 -388.6232853317800391 -2.25e-10 2.30e-06 1.55e-05 1.02e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -388.62328533206778 Eh -10574.97722 eV Components: Nuclear Repulsion : 492.95189226428147 Eh 13413.90294 eV Electronic Energy : -881.57517759634925 Eh -23988.88015 eV One Electron Energy: -1500.16147155205431 Eh -40821.46896 eV Two Electron Energy: 618.58629395570506 Eh 16832.58881 eV Virial components: Potential Energy : -772.49997831662995 Eh -21020.79309 eV Kinetic Energy : 383.87669298456223 Eh 10445.81587 eV Virial Ratio : 2.01236488808581 DFT components: N(Alpha) : 37.000050821779 electrons N(Beta) : 37.000050821779 electrons N(Total) : 74.000101643558 electrons E(X) : -56.316620352277 Eh E(C) : -2.426916179021 Eh E(XC) : -58.743536531298 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.2510e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5547e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3043e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3913e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0186e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6784e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.907239 -269.5897 1 2.0000 -9.901972 -269.4464 2 2.0000 -9.898577 -269.3540 3 2.0000 -9.898417 -269.3496 4 2.0000 -9.897885 -269.3352 5 2.0000 -9.897292 -269.3190 6 2.0000 -9.896214 -269.2897 7 2.0000 -9.896138 -269.2876 8 2.0000 -9.894654 -269.2472 9 2.0000 -9.889100 -269.0961 10 2.0000 -0.761878 -20.7318 11 2.0000 -0.716462 -19.4959 12 2.0000 -0.677108 -18.4251 13 2.0000 -0.661083 -17.9890 14 2.0000 -0.628747 -17.1091 15 2.0000 -0.563738 -15.3401 16 2.0000 -0.531894 -14.4736 17 2.0000 -0.512920 -13.9573 18 2.0000 -0.485353 -13.2071 19 2.0000 -0.454543 -12.3688 20 2.0000 -0.420391 -11.4394 21 2.0000 -0.414993 -11.2925 22 2.0000 -0.398228 -10.8363 23 2.0000 -0.387476 -10.5438 24 2.0000 -0.371083 -10.0977 25 2.0000 -0.364742 -9.9251 26 2.0000 -0.358940 -9.7672 27 2.0000 -0.339416 -9.2360 28 2.0000 -0.326587 -8.8869 29 2.0000 -0.317066 -8.6278 30 2.0000 -0.296402 -8.0655 31 2.0000 -0.289351 -7.8736 32 2.0000 -0.279375 -7.6022 33 2.0000 -0.271802 -7.3961 34 2.0000 -0.270225 -7.3532 35 2.0000 -0.223586 -6.0841 36 2.0000 -0.186619 -5.0782 37 0.0000 -0.062179 -1.6920 38 0.0000 -0.019329 -0.5260 39 0.0000 0.031074 0.8456 40 0.0000 0.037872 1.0305 41 0.0000 0.054530 1.4838 42 0.0000 0.059583 1.6213 43 0.0000 0.069872 1.9013 44 0.0000 0.076235 2.0745 45 0.0000 0.090548 2.4639 46 0.0000 0.094488 2.5712 47 0.0000 0.102772 2.7966 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.081253 1 C : 0.050833 2 C : -0.000601 3 C : -0.080004 4 C : -0.034107 5 C : -0.007742 6 C : 0.008130 7 C : -0.092562 8 C : 0.105005 9 C : -0.054721 10 H : 0.010119 11 H : 0.016530 12 H : 0.014053 13 H : 0.028533 14 H : 0.007579 15 H : 0.004605 16 H : 0.007437 17 H : -0.003123 18 H : -0.003503 19 H : 0.005711 20 H : 0.034279 21 H : 0.010823 22 H : 0.024338 23 H : 0.029641 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.165748 s : 3.165748 pz : 0.957591 p : 2.882946 px : 0.957548 py : 0.967807 dz2 : 0.002745 d : 0.032559 dxz : 0.005262 dyz : 0.007116 dx2y2 : 0.008662 dxy : 0.008775 1 C s : 2.981793 s : 2.981793 pz : 1.004215 p : 2.934625 px : 0.940202 py : 0.990208 dz2 : 0.003663 d : 0.032748 dxz : 0.007885 dyz : 0.008837 dx2y2 : 0.007398 dxy : 0.004965 2 C s : 3.045000 s : 3.045000 pz : 0.997367 p : 2.923361 px : 0.919581 py : 1.006413 dz2 : 0.003478 d : 0.032240 dxz : 0.007853 dyz : 0.008878 dx2y2 : 0.006650 dxy : 0.005381 3 C s : 3.075331 s : 3.075331 pz : 0.985500 p : 2.964355 px : 0.979314 py : 0.999541 dz2 : 0.006142 d : 0.040318 dxz : 0.009562 dyz : 0.009118 dx2y2 : 0.008613 dxy : 0.006883 4 C s : 3.178455 s : 3.178455 pz : 0.867023 p : 2.825009 px : 0.978765 py : 0.979222 dz2 : 0.007361 d : 0.030643 dxz : 0.005527 dyz : 0.006139 dx2y2 : 0.006582 dxy : 0.005033 5 C s : 3.149931 s : 3.149931 pz : 0.917779 p : 2.826135 px : 0.986563 py : 0.921793 dz2 : 0.007157 d : 0.031676 dxz : 0.006947 dyz : 0.008658 dx2y2 : 0.004975 dxy : 0.003940 6 C s : 3.143110 s : 3.143110 pz : 0.954850 p : 2.817299 px : 0.958841 py : 0.903609 dz2 : 0.009231 d : 0.031460 dxz : 0.005985 dyz : 0.008491 dx2y2 : 0.003245 dxy : 0.004507 7 C s : 3.201541 s : 3.201541 pz : 0.903546 p : 2.859783 px : 0.975884 py : 0.980352 dz2 : 0.007708 d : 0.031238 dxz : 0.004269 dyz : 0.007516 dx2y2 : 0.005519 dxy : 0.006226 8 C s : 2.945923 s : 2.945923 pz : 0.962888 p : 2.916939 px : 0.960219 py : 0.993832 dz2 : 0.004965 d : 0.032133 dxz : 0.007104 dyz : 0.006884 dx2y2 : 0.004375 dxy : 0.008805 9 C s : 3.128420 s : 3.128420 pz : 0.980355 p : 2.903518 px : 0.944196 py : 0.978968 dz2 : 0.001568 d : 0.022783 dxz : 0.002805 dyz : 0.005667 dx2y2 : 0.006850 dxy : 0.005892 10 H s : 0.967803 s : 0.967803 pz : 0.008104 p : 0.022078 px : 0.005747 py : 0.008227 11 H s : 0.961316 s : 0.961316 pz : 0.006988 p : 0.022155 px : 0.004510 py : 0.010656 12 H s : 0.963976 s : 0.963976 pz : 0.007867 p : 0.021971 px : 0.005038 py : 0.009065 13 H s : 0.949594 s : 0.949594 pz : 0.006359 p : 0.021873 px : 0.004246 py : 0.011269 14 H s : 0.970770 s : 0.970770 pz : 0.008295 p : 0.021650 px : 0.005011 py : 0.008344 15 H s : 0.974692 s : 0.974692 pz : 0.005747 p : 0.020702 px : 0.004174 py : 0.010782 16 H s : 0.970125 s : 0.970125 pz : 0.012634 p : 0.022438 px : 0.005549 py : 0.004256 17 H s : 0.980796 s : 0.980796 pz : 0.008021 p : 0.022327 px : 0.005654 py : 0.008652 18 H s : 0.981091 s : 0.981091 pz : 0.004512 p : 0.022411 px : 0.007117 py : 0.010782 19 H s : 0.971937 s : 0.971937 pz : 0.012795 p : 0.022353 px : 0.005820 py : 0.003738 20 H s : 0.943568 s : 0.943568 pz : 0.005592 p : 0.022153 px : 0.008714 py : 0.007846 21 H s : 0.967136 s : 0.967136 pz : 0.009168 p : 0.022041 px : 0.006415 py : 0.006458 22 H s : 0.952668 s : 0.952668 pz : 0.008237 p : 0.022994 px : 0.005897 py : 0.008860 23 H s : 0.947340 s : 0.947340 pz : 0.006531 p : 0.023019 px : 0.011709 py : 0.004779 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.030970 1 C : -0.047239 2 C : -0.030700 3 C : -0.041745 4 C : -0.024292 5 C : -0.047391 6 C : -0.053628 7 C : -0.027999 8 C : -0.037175 9 C : -0.074997 10 H : 0.026651 11 H : 0.033370 12 H : 0.030090 13 H : 0.031595 14 H : 0.023084 15 H : 0.030870 16 H : 0.026265 17 H : 0.030092 18 H : 0.029865 19 H : 0.027476 20 H : 0.042167 21 H : 0.032812 22 H : 0.024604 23 H : 0.027195 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.888287 s : 2.888287 pz : 0.982686 p : 3.057342 px : 1.012501 py : 1.062156 dz2 : 0.007445 d : 0.085340 dxz : 0.012567 dyz : 0.017630 dx2y2 : 0.023271 dxy : 0.024428 1 C s : 2.845095 s : 2.845095 pz : 1.042095 p : 3.116340 px : 1.019126 py : 1.055120 dz2 : 0.007727 d : 0.085804 dxz : 0.022963 dyz : 0.023440 dx2y2 : 0.020437 dxy : 0.011237 2 C s : 2.856945 s : 2.856945 pz : 1.032413 p : 3.090545 px : 0.992832 py : 1.065300 dz2 : 0.008020 d : 0.083210 dxz : 0.022073 dyz : 0.022249 dx2y2 : 0.017995 dxy : 0.012873 3 C s : 2.847405 s : 2.847405 pz : 1.033273 p : 3.093489 px : 1.018803 py : 1.041413 dz2 : 0.012932 d : 0.100852 dxz : 0.025941 dyz : 0.024202 dx2y2 : 0.021805 dxy : 0.015971 4 C s : 2.886833 s : 2.886833 pz : 1.026686 p : 3.055619 px : 1.008180 py : 1.020754 dz2 : 0.020268 d : 0.081840 dxz : 0.015515 dyz : 0.017802 dx2y2 : 0.013938 dxy : 0.014318 5 C s : 2.874160 s : 2.874160 pz : 1.031949 p : 3.086772 px : 1.022933 py : 1.031890 dz2 : 0.021289 d : 0.086460 dxz : 0.018577 dyz : 0.023325 dx2y2 : 0.011048 dxy : 0.012221 6 C s : 2.874034 s : 2.874034 pz : 1.045959 p : 3.093462 px : 0.998202 py : 1.049301 dz2 : 0.026885 d : 0.086132 dxz : 0.014365 dyz : 0.025107 dx2y2 : 0.008544 dxy : 0.011231 7 C s : 2.886013 s : 2.886013 pz : 1.041898 p : 3.059566 px : 0.972165 py : 1.045502 dz2 : 0.021603 d : 0.082421 dxz : 0.010042 dyz : 0.022631 dx2y2 : 0.013225 dxy : 0.014920 8 C s : 2.845402 s : 2.845402 pz : 1.034753 p : 3.106987 px : 1.036631 py : 1.035603 dz2 : 0.011956 d : 0.084785 dxz : 0.021105 dyz : 0.017557 dx2y2 : 0.010179 dxy : 0.023989 9 C s : 2.898809 s : 2.898809 pz : 1.018203 p : 3.111818 px : 1.036090 py : 1.057525 dz2 : 0.004760 d : 0.064370 dxz : 0.007655 dyz : 0.014778 dx2y2 : 0.018992 dxy : 0.018184 10 H s : 0.908175 s : 0.908175 pz : 0.024264 p : 0.065174 px : 0.017398 py : 0.023513 11 H s : 0.902698 s : 0.902698 pz : 0.019903 p : 0.063931 px : 0.012769 py : 0.031259 12 H s : 0.905256 s : 0.905256 pz : 0.024093 p : 0.064654 px : 0.014935 py : 0.025626 13 H s : 0.902809 s : 0.902809 pz : 0.019097 p : 0.065596 px : 0.013239 py : 0.033261 14 H s : 0.912427 s : 0.912427 pz : 0.025735 p : 0.064489 px : 0.015490 py : 0.023264 15 H s : 0.903910 s : 0.903910 pz : 0.018708 p : 0.065219 px : 0.013735 py : 0.032777 16 H s : 0.905224 s : 0.905224 pz : 0.039181 p : 0.068510 px : 0.016384 py : 0.012946 17 H s : 0.903688 s : 0.903688 pz : 0.024565 p : 0.066220 px : 0.016406 py : 0.025248 18 H s : 0.903793 s : 0.903793 pz : 0.014128 p : 0.066342 px : 0.020899 py : 0.031314 19 H s : 0.904789 s : 0.904789 pz : 0.037937 p : 0.067735 px : 0.017732 py : 0.012066 20 H s : 0.893153 s : 0.893153 pz : 0.015168 p : 0.064680 px : 0.026330 py : 0.023182 21 H s : 0.902308 s : 0.902308 pz : 0.028319 p : 0.064880 px : 0.017941 py : 0.018620 22 H s : 0.908845 s : 0.908845 pz : 0.024733 p : 0.066551 px : 0.016670 py : 0.025149 23 H s : 0.906039 s : 0.906039 pz : 0.019253 p : 0.066766 px : 0.035168 py : 0.012345 ***************************** * 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 6.0813 6.0000 -0.0813 4.1101 4.1101 -0.0000 1 C 5.9492 6.0000 0.0508 3.9639 3.9639 0.0000 2 C 6.0006 6.0000 -0.0006 3.9949 3.9949 0.0000 3 C 6.0800 6.0000 -0.0800 4.0825 4.0825 0.0000 4 C 6.0341 6.0000 -0.0341 3.8967 3.8967 0.0000 5 C 6.0077 6.0000 -0.0077 3.9263 3.9263 -0.0000 6 C 5.9919 6.0000 0.0081 3.9076 3.9076 -0.0000 7 C 6.0926 6.0000 -0.0926 3.9726 3.9726 0.0000 8 C 5.8950 6.0000 0.1050 3.9429 3.9429 0.0000 9 C 6.0547 6.0000 -0.0547 3.9461 3.9461 -0.0000 10 H 0.9899 1.0000 0.0101 0.9813 0.9813 0.0000 11 H 0.9835 1.0000 0.0165 0.9795 0.9795 0.0000 12 H 0.9859 1.0000 0.0141 1.0045 1.0045 0.0000 13 H 0.9715 1.0000 0.0285 0.9942 0.9942 0.0000 14 H 0.9924 1.0000 0.0076 0.9854 0.9854 0.0000 15 H 0.9954 1.0000 0.0046 0.9743 0.9743 0.0000 16 H 0.9926 1.0000 0.0074 0.9836 0.9836 -0.0000 17 H 1.0031 1.0000 -0.0031 0.9779 0.9779 -0.0000 18 H 1.0035 1.0000 -0.0035 0.9785 0.9785 -0.0000 19 H 0.9943 1.0000 0.0057 0.9815 0.9815 0.0000 20 H 0.9657 1.0000 0.0343 0.9763 0.9763 0.0000 21 H 0.9892 1.0000 0.0108 0.9867 0.9867 0.0000 22 H 0.9757 1.0000 0.0243 0.9853 0.9853 -0.0000 23 H 0.9704 1.0000 0.0296 0.9741 0.9741 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0666 B( 0-C , 9-C ) : 2.0112 B( 0-C , 10-H ) : 0.9488 B( 1-C , 2-C ) : 1.0720 B( 1-C , 11-H ) : 0.9080 B( 1-C , 12-H ) : 0.9208 B( 2-C , 3-C ) : 1.0246 B( 2-C , 13-H ) : 0.9350 B( 2-C , 14-H ) : 0.9263 B( 3-C , 4-C ) : 1.0027 B( 3-C , 8-C ) : 1.0733 B( 3-C , 15-H ) : 0.8924 B( 4-C , 5-C ) : 1.7932 B( 4-C , 16-H ) : 0.9566 B( 5-C , 6-C ) : 1.1017 B( 5-C , 17-H ) : 0.9655 B( 6-C , 7-C ) : 1.7922 B( 6-C , 18-H ) : 0.9663 B( 7-C , 8-C ) : 1.0443 B( 7-C , 19-H ) : 0.9599 B( 8-C , 20-H ) : 0.8989 B( 8-C , 21-H ) : 0.9166 B( 9-C , 22-H ) : 0.9450 B( 9-C , 23-H ) : 0.9432 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.545 sec Sum of individual times .... 1.396 sec ( 90.3%) SCF preparation .... 0.431 sec ( 27.9%) Fock matrix formation .... 0.838 sec ( 54.2%) Startup .... 0.002 sec ( 0.2% of F) Split-RI-J .... 0.320 sec ( 38.2% of F) XC integration .... 0.613 sec ( 73.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.226 sec ( 36.8% of XC) Density eval. .... 0.128 sec ( 20.9% of XC) XC-Functional eval. .... 0.032 sec ( 5.3% of XC) XC-Potential eval. .... 0.145 sec ( 23.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.009 sec ( 0.6%) Total Energy calculation .... 0.005 sec ( 0.3%) Population analysis .... 0.046 sec ( 3.0%) Orbital Transformation .... 0.009 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.010 sec ( 0.7%) SOSCF solution .... 0.048 sec ( 3.1%) Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.023675192 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -388.646960523969 ------------------------- -------------------- *** 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 ... -0.323642 -0.067032 -0.020723 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 : -388.6232853320677805 Eh Basis : AO X Y Z Electronic contribution: -4.288158658 -0.657935613 -0.214621259 Nuclear contribution : 4.209494834 0.871857868 0.269534306 ----------------------------------------- Total Dipole Moment : -0.078663823 0.213922255 0.054913047 ----------------------------------------- Magnitude (a.u.) : 0.234448653 Magnitude (Debye) : 0.595921118 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.087666 0.022362 0.021216 Rotational constants in MHz : 2628.158291 670.396901 636.046136 Dipole components along the rotational axes: x,y,z [a.u.] : 0.103313 0.193898 -0.081829 x,y,z [Debye]: 0.262602 0.492850 -0.207992 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 11.1 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 ... 92.285 sec (= 1.538 min) Startup calculation ... 18.929 sec (= 0.315 min) 20.5 % SCF iterations ... 48.551 sec (= 0.809 min) 52.6 % Property calculations ... 0.679 sec (= 0.011 min) 0.7 % SCF Gradient evaluation ... 24.038 sec (= 0.401 min) 26.0 % Geometry relaxation ... 0.088 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 43 seconds 831 msec