***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 11:24:35 2026 * Host name: algochem-pc1 * Process ID: 17521 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,3} *********************************** *************************************** 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 .... 78 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 .... 112 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.4816 0.446281 2. B(C 2,C 1) 1.5042 0.410783 3. B(C 3,C 2) 1.5115 0.399778 4. B(C 4,C 3) 1.4678 0.469396 5. B(C 5,C 4) 1.3457 0.735292 6. B(C 6,C 3) 1.5187 0.389384 7. B(C 7,C 6) 1.4879 0.436012 8. B(C 8,C 7) 1.3293 0.780987 9. B(C 9,C 0) 1.3154 0.821881 10. B(H 10,C 0) 1.0847 0.367153 11. B(H 11,C 1) 1.1124 0.331638 12. B(H 12,C 1) 1.1064 0.339098 13. B(H 13,C 2) 1.1094 0.335290 14. B(H 14,C 2) 1.1035 0.342695 15. B(H 15,C 3) 1.0958 0.352526 16. B(H 16,C 4) 1.0946 0.354055 17. B(H 17,C 5) 1.0839 0.368243 18. B(H 18,C 5) 1.0936 0.355343 19. B(H 19,C 6) 1.1123 0.331733 20. B(H 20,C 6) 1.1136 0.330152 21. B(H 21,C 7) 1.0831 0.369364 22. B(H 22,C 8) 1.0842 0.367803 23. B(H 23,C 8) 1.0844 0.367586 24. B(H 24,C 9) 1.1021 0.344427 25. B(H 25,C 9) 1.0857 0.365819 26. A(C 1,C 0,C 9) 124.5293 0.430423 27. A(C 9,C 0,H 10) 118.5232 0.371532 28. A(C 1,C 0,H 10) 116.9474 0.335061 29. A(C 0,C 1,C 2) 113.0120 0.380824 30. A(C 2,C 1,H 12) 112.5034 0.326183 31. A(C 0,C 1,H 12) 109.1871 0.330674 32. A(C 0,C 1,H 11) 107.4156 0.329460 33. A(C 2,C 1,H 11) 107.5580 0.324991 34. A(H 11,C 1,H 12) 106.8396 0.284436 35. A(H 13,C 2,H 14) 107.2052 0.285390 36. A(C 1,C 2,C 3) 112.6340 0.373645 37. A(C 3,C 2,H 13) 111.2858 0.324127 38. A(C 1,C 2,H 13) 107.4856 0.325577 39. A(C 1,C 2,H 14) 112.9575 0.326750 40. A(C 3,C 2,H 14) 105.1939 0.325293 41. A(C 2,C 3,C 4) 113.8416 0.382370 42. A(C 4,C 3,C 6) 107.2311 0.380625 43. A(C 6,C 3,H 15) 109.6202 0.325397 44. A(C 4,C 3,H 15) 109.7516 0.335610 45. A(C 2,C 3,H 15) 109.2711 0.326810 46. A(C 2,C 3,C 6) 107.0186 0.370219 47. A(C 5,C 4,H 16) 116.3382 0.362246 48. A(C 3,C 4,H 16) 122.4309 0.335852 49. A(C 3,C 4,C 5) 121.2309 0.425754 50. A(H 17,C 5,H 18) 119.3186 0.291254 51. A(C 4,C 5,H 18) 118.2598 0.362471 52. A(C 4,C 5,H 17) 122.4217 0.364687 53. A(C 7,C 6,H 19) 108.7314 0.328212 54. A(C 3,C 6,H 19) 111.6377 0.322166 55. A(C 3,C 6,C 7) 110.3001 0.375796 56. A(H 19,C 6,H 20) 107.7649 0.283270 57. A(C 7,C 6,H 20) 111.2342 0.327954 58. A(C 3,C 6,H 20) 107.1565 0.321914 59. A(C 8,C 7,H 21) 119.5636 0.368667 60. A(C 6,C 7,H 21) 117.0425 0.334101 61. A(C 6,C 7,C 8) 123.3939 0.424728 62. A(H 22,C 8,H 23) 116.6439 0.292755 63. A(C 7,C 8,H 23) 120.2316 0.368362 64. A(C 7,C 8,H 22) 123.1245 0.368399 65. A(H 24,C 9,H 25) 117.5390 0.289531 66. A(C 0,C 9,H 25) 118.9109 0.371300 67. A(C 0,C 9,H 24) 123.5501 0.367476 68. D(H 11,C 1,C 0,H 10) 61.5315 0.014690 69. D(H 11,C 1,C 0,C 9) -118.4689 0.014690 70. D(C 2,C 1,C 0,C 9) 0.0029 0.014690 71. D(C 2,C 1,C 0,H 10) -179.9967 0.014690 72. D(H 12,C 1,C 0,C 9) 126.0239 0.014690 73. D(C 3,C 2,C 1,H 11) -61.6294 0.013366 74. D(C 3,C 2,C 1,C 0) 179.9817 0.013366 75. D(H 13,C 2,C 1,H 11) 175.4336 0.013366 76. D(H 13,C 2,C 1,C 0) 57.0447 0.013366 77. D(H 13,C 2,C 1,H 12) -67.1809 0.013366 78. D(C 3,C 2,C 1,H 12) 55.7562 0.013366 79. D(C 4,C 3,C 2,H 14) 176.5549 0.012681 80. D(C 4,C 3,C 2,C 1) -59.9999 0.012681 81. D(C 6,C 3,C 2,C 1) -178.2915 0.012681 82. D(C 4,C 3,C 2,H 13) 60.7850 0.012681 83. D(C 6,C 3,C 2,H 14) 58.2633 0.012681 84. D(C 6,C 3,C 2,H 13) -57.5066 0.012681 85. D(H 16,C 4,C 3,C 6) 59.9992 0.016244 86. D(H 16,C 4,C 3,C 2) -58.1705 0.016244 87. D(C 5,C 4,C 3,H 15) -0.9946 0.016244 88. D(C 5,C 4,C 3,C 6) -120.0007 0.016244 89. D(C 5,C 4,C 3,C 2) 121.8296 0.016244 90. D(H 18,C 5,C 4,H 16) 179.9995 0.038412 91. D(H 18,C 5,C 4,C 3) -0.0005 0.038412 92. D(H 17,C 5,C 4,H 16) -0.0000 0.038412 93. D(H 17,C 5,C 4,C 3) 179.9999 0.038412 94. D(H 19,C 6,C 3,C 2) -178.9956 0.012056 95. D(C 7,C 6,C 3,H 15) 178.3951 0.012056 96. D(C 7,C 6,C 3,C 4) -62.5142 0.012056 97. D(H 19,C 6,C 3,C 4) 58.4897 0.012056 98. D(C 7,C 6,C 3,C 2) 60.0005 0.012056 99. D(H 19,C 6,C 3,H 15) -60.6010 0.012056 100. D(H 21,C 7,C 6,H 19) -62.7220 0.014032 101. D(H 21,C 7,C 6,C 3) 60.0011 0.014032 102. D(C 8,C 7,C 6,H 20) -1.2373 0.014032 103. D(C 8,C 7,C 6,H 19) 117.2785 0.014032 104. D(C 8,C 7,C 6,C 3) -119.9984 0.014032 105. D(H 23,C 8,C 7,H 21) 179.9998 0.043852 106. D(H 23,C 8,C 7,C 6) -0.0007 0.043852 107. D(H 22,C 8,C 7,H 21) 0.0005 0.043852 108. D(H 22,C 8,C 7,C 6) 180.0000 0.043852 109. D(H 25,C 9,C 0,H 10) 179.9998 0.049102 110. D(H 25,C 9,C 0,C 1) 0.0002 0.049102 111. D(H 24,C 9,C 0,H 10) -0.0005 0.049102 112. D(H 24,C 9,C 0,C 1) 180.0000 0.049102 ----------------------------------------------------------------- Number of atoms .... 26 Number of degrees of freedom .... 112 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.962706 -0.484809 -0.132262 C 1.635652 -0.931930 0.351605 C 0.590495 0.147630 0.283206 C -0.759731 -0.317704 0.778308 C -1.312896 -1.446414 0.020287 C -1.628299 -2.605949 0.625956 C -1.719300 0.847948 0.614034 C -1.804237 1.249027 -0.816300 C -1.481865 2.461095 -1.256643 C 3.224711 0.724105 -0.579558 H 3.765106 -1.214410 -0.110957 H 1.750633 -1.220506 1.419765 H 1.337478 -1.845340 -0.196849 H 0.536279 0.492881 -0.769743 H 0.838438 1.026608 0.902562 H -0.683756 -0.585183 1.838228 H -1.491992 -1.397568 -1.058465 H -2.037717 -3.451447 0.085236 H -1.462019 -2.689174 1.703652 H -2.740140 0.592810 0.974701 H -1.334637 1.681457 1.244495 H -2.148854 0.499622 -1.518230 H -1.545430 2.748691 -2.300109 H -1.135614 3.219650 -0.563371 H 4.218777 1.039555 -0.935897 H 2.426214 1.459353 -0.603650 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.598703 -0.916156 -0.249939 1 C 6.0000 0 12.011 3.090934 -1.761092 0.664437 2 C 6.0000 0 12.011 1.115874 0.278980 0.535182 3 C 6.0000 0 12.011 -1.435684 -0.600374 1.470789 4 C 6.0000 0 12.011 -2.481014 -2.733326 0.038337 5 C 6.0000 0 12.011 -3.077039 -4.924530 1.182885 6 C 6.0000 0 12.011 -3.249006 1.602389 1.160356 7 C 6.0000 0 12.011 -3.409514 2.360319 -1.542583 8 C 6.0000 0 12.011 -2.800319 4.650796 -2.374711 9 C 6.0000 0 12.011 6.093821 1.368360 -1.095206 10 H 1.0000 0 1.008 7.115019 -2.294902 -0.209678 11 H 1.0000 0 1.008 3.308217 -2.306422 2.682967 12 H 1.0000 0 1.008 2.527467 -3.487187 -0.371991 13 H 1.0000 0 1.008 1.013420 0.931410 -1.454603 14 H 1.0000 0 1.008 1.584418 1.940008 1.705595 15 H 1.0000 0 1.008 -1.292112 -1.105836 3.473747 16 H 1.0000 0 1.008 -2.819456 -2.641021 -2.000209 17 H 1.0000 0 1.008 -3.850727 -6.522290 0.161073 18 H 1.0000 0 1.008 -2.762816 -5.081802 3.219436 19 H 1.0000 0 1.008 -5.178114 1.120249 1.841918 20 H 1.0000 0 1.008 -2.522098 3.177493 2.351755 21 H 1.0000 0 1.008 -4.060746 0.944149 -2.869039 22 H 1.0000 0 1.008 -2.920439 5.194273 -4.346576 23 H 1.0000 0 1.008 -2.145999 6.084257 -1.064617 24 H 1.0000 0 1.008 7.972333 1.964474 -1.768589 25 H 1.0000 0 1.008 4.584880 2.757778 -1.140733 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.481592650240 0.00000000 0.00000000 C 2 1 0 1.504154703297 113.01195702 0.00000000 C 3 2 1 1.511546219285 112.63396394 179.98171119 C 4 3 2 1.467846592041 113.84160862 300.00011701 C 5 4 3 1.345672845158 121.23088130 121.82960701 C 4 3 2 1.518717616261 107.01861393 181.70850342 C 7 4 3 1.487929437092 110.30005830 60.00054146 C 8 7 4 1.329260885100 123.39392521 240.00156546 C 1 2 3 1.315368157984 124.52934277 0.00000000 H 1 2 3 1.084719909574 116.94741029 180.00328171 H 2 1 3 1.112412928609 107.41558705 241.52821312 H 2 1 3 1.106357696449 109.18705296 126.02107935 H 3 2 1 1.109431937641 107.48556692 57.04466346 H 3 2 1 1.103485346740 112.95749298 298.99447526 H 4 3 2 1.095786303285 109.27107394 63.08696461 H 5 4 3 1.094608234226 122.43089330 301.82954040 H 6 5 4 1.083913319933 122.42167277 179.99991698 H 6 5 4 1.093619727072 118.25977650 0.00000000 H 7 4 3 1.112335556176 111.63774475 181.00440189 H 7 4 3 1.113635465119 107.15645748 298.77892911 H 8 7 4 1.083085617859 117.04245687 60.00106760 H 9 8 7 1.084238563046 123.12446798 179.99999648 H 9 8 7 1.084399146537 120.23158293 0.00000000 H 10 1 2 1.102113151077 123.55009678 179.99996314 H 10 1 2 1.085710599090 118.91089164 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.799804350985 0.00000000 0.00000000 C 2 1 0 2.842440452281 113.01195702 0.00000000 C 3 2 1 2.856408393213 112.63396394 179.98171119 C 4 3 2 2.773828065567 113.84160862 300.00011701 C 5 4 3 2.542953143203 121.23088130 121.82960701 C 4 3 2 2.869960369495 107.01861393 181.70850342 C 7 4 3 2.811779142704 110.30005830 60.00054146 C 8 7 4 2.511939033373 123.39392521 240.00156546 C 1 2 3 2.485685583869 124.52934277 0.00000000 H 1 2 3 2.049823561106 116.94741029 180.00328171 H 2 1 3 2.102155782905 107.41558705 241.52821312 H 2 1 3 2.090713052445 109.18705296 126.02107935 H 3 2 1 2.096522526367 107.48556692 57.04466346 H 3 2 1 2.085285098133 112.95749298 298.99447526 H 4 3 2 2.070736014510 109.27107394 63.08696461 H 5 4 3 2.068509786623 122.43089330 301.82954040 H 6 5 4 2.048299327583 122.42167277 179.99991698 H 6 5 4 2.066641778820 118.25977650 0.00000000 H 7 4 3 2.102009570195 111.63774475 181.00440189 H 7 4 3 2.104466042097 107.15645748 298.77892911 H 8 7 4 2.046735197343 117.04245687 60.00106760 H 9 8 7 2.048913947994 123.12446798 179.99999648 H 9 8 7 2.049217406813 120.23158293 0.00000000 H 10 1 2 2.082692024129 123.55009678 179.99996314 H 10 1 2 2.051695692976 118.91089164 0.00000000 --------------------- 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5321 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 13097 la=0 lb=0: 1801 shell pairs la=1 lb=0: 2014 shell pairs la=1 lb=1: 595 shell pairs la=2 lb=0: 553 shell pairs la=2 lb=1: 314 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.01 MB left = 4085.99 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 514.671621514531 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.570e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 110840 Total number of batches ... 1745 Average number of points per batch ... 63 Average number of grid points per atom ... 4263 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 28.7 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 .... 666 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 76 Basis Dimension Dim .... 220 Nuclear Repulsion ENuc .... 514.6716215145 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.0 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 75.990586411 EX = -55.838459454 EC = -2.473764836 EX+EC = -58.312224290 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 ( 0.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 13.0 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 -389.5183785385167994 0.00e+00 8.93e-03 6.39e-02 1.47e-01 0.700 0.2 2 -389.6448720482860608 -1.26e-01 6.65e-03 3.90e-02 7.38e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.6918143750671106 -4.69e-02 2.66e-03 1.22e-02 2.50e-02 0.700 0.2 4 -389.7186940328220999 -2.69e-02 4.12e-03 2.08e-02 9.29e-03 0.000 0.2 5 -389.7782760843228971 -5.96e-02 1.04e-03 5.72e-03 6.22e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.7787686697618028 -4.93e-04 3.91e-04 2.05e-03 1.35e-03 0.2 *** Restarting incremental Fock matrix formation *** 7 -389.7788023976487466 -3.37e-05 2.77e-04 2.30e-03 4.25e-04 0.2 8 -389.7787923613717567 1.00e-05 1.30e-04 1.74e-03 1.17e-03 0.1 9 -389.7788063190821504 -1.40e-05 1.01e-04 4.81e-04 1.32e-04 0.2 10 -389.7788057105763073 6.09e-07 4.94e-05 2.72e-04 9.92e-05 0.2 11 -389.7788069833703730 -1.27e-06 1.73e-05 1.61e-04 3.41e-05 0.1 12 -389.7788069178268415 6.55e-08 1.03e-05 1.22e-04 7.96e-05 0.1 13 -389.7788070025311526 -8.47e-08 4.04e-06 3.22e-05 4.73e-06 0.1 14 -389.7788070039403010 -1.41e-09 2.16e-06 2.23e-05 5.70e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.77880700501692 Eh -10606.42056 eV Components: Nuclear Repulsion : 514.67162151453056 Eh 14004.92682 eV Electronic Energy : -904.45042851954747 Eh -24611.34738 eV One Electron Energy: -1544.50304798545130 Eh -42028.06460 eV Two Electron Energy: 640.05261946590383 Eh 17416.71722 eV Virial components: Potential Energy : -775.40051009761919 Eh -21099.72057 eV Kinetic Energy : 385.62170309260233 Eh 10493.30001 eV Virial Ratio : 2.01078026438625 DFT components: N(Alpha) : 38.000007446120 electrons N(Beta) : 38.000007446120 electrons N(Total) : 76.000014892239 electrons E(X) : -57.123254747418 Eh E(C) : -2.486568111555 Eh E(XC) : -59.609822858972 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4091e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2341e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1623e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3462e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.6993e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.2659e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.899973 -269.3920 1 2.0000 -9.898071 -269.3402 2 2.0000 -9.896573 -269.2994 3 2.0000 -9.896488 -269.2971 4 2.0000 -9.892038 -269.1760 5 2.0000 -9.888666 -269.0843 6 2.0000 -9.888300 -269.0743 7 2.0000 -9.887592 -269.0551 8 2.0000 -9.886206 -269.0174 9 2.0000 -9.878046 -268.7953 10 2.0000 -0.766175 -20.8487 11 2.0000 -0.719701 -19.5841 12 2.0000 -0.693477 -18.8705 13 2.0000 -0.656269 -17.8580 14 2.0000 -0.626261 -17.0414 15 2.0000 -0.574857 -15.6427 16 2.0000 -0.539489 -14.6803 17 2.0000 -0.517649 -14.0860 18 2.0000 -0.474682 -12.9168 19 2.0000 -0.471677 -12.8350 20 2.0000 -0.429858 -11.6970 21 2.0000 -0.421469 -11.4688 22 2.0000 -0.417491 -11.3605 23 2.0000 -0.398890 -10.8544 24 2.0000 -0.386422 -10.5151 25 2.0000 -0.381450 -10.3798 26 2.0000 -0.351014 -9.5516 27 2.0000 -0.347753 -9.4628 28 2.0000 -0.334006 -9.0888 29 2.0000 -0.326890 -8.8951 30 2.0000 -0.312160 -8.4943 31 2.0000 -0.302604 -8.2343 32 2.0000 -0.284972 -7.7545 33 2.0000 -0.282517 -7.6877 34 2.0000 -0.278677 -7.5832 35 2.0000 -0.232820 -6.3354 36 2.0000 -0.225880 -6.1465 37 2.0000 -0.218694 -5.9510 38 0.0000 -0.026863 -0.7310 39 0.0000 -0.019037 -0.5180 40 0.0000 -0.006794 -0.1849 41 0.0000 0.033985 0.9248 42 0.0000 0.052093 1.4175 43 0.0000 0.056842 1.5468 44 0.0000 0.069125 1.8810 45 0.0000 0.082336 2.2405 46 0.0000 0.086858 2.3635 47 0.0000 0.093521 2.5448 48 0.0000 0.096326 2.6212 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.105329 1 C : 0.112259 2 C : -0.060744 3 C : -0.061164 4 C : -0.056656 5 C : -0.037357 6 C : 0.127540 7 C : -0.112286 8 C : -0.025953 9 C : -0.034377 10 H : -0.006379 11 H : 0.014832 12 H : 0.029531 13 H : 0.040788 14 H : 0.018373 15 H : -0.003761 16 H : 0.010120 17 H : 0.021524 18 H : 0.017078 19 H : 0.026305 20 H : 0.004902 21 H : 0.006765 22 H : 0.022890 23 H : 0.014491 24 H : 0.018377 25 H : 0.018234 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.184386 s : 3.184386 pz : 0.980116 p : 2.885617 px : 0.959410 py : 0.946091 dz2 : 0.004563 d : 0.035326 dxz : 0.003923 dyz : 0.005711 dx2y2 : 0.008021 dxy : 0.013109 1 C s : 2.887208 s : 2.887208 pz : 0.994833 p : 2.965840 px : 0.947249 py : 1.023758 dz2 : 0.007061 d : 0.034692 dxz : 0.005567 dyz : 0.006156 dx2y2 : 0.008110 dxy : 0.007799 2 C s : 3.041711 s : 3.041711 pz : 1.004460 p : 2.984465 px : 0.965382 py : 1.014624 dz2 : 0.006696 d : 0.034568 dxz : 0.005030 dyz : 0.007163 dx2y2 : 0.007532 dxy : 0.008147 3 C s : 3.056495 s : 3.056495 pz : 1.000196 p : 2.960052 px : 0.983873 py : 0.975982 dz2 : 0.009586 d : 0.044618 dxz : 0.006264 dyz : 0.007839 dx2y2 : 0.009382 dxy : 0.011547 4 C s : 3.173262 s : 3.173262 pz : 0.932181 p : 2.849628 px : 0.959221 py : 0.958226 dz2 : 0.009560 d : 0.033766 dxz : 0.002893 dyz : 0.008316 dx2y2 : 0.006134 dxy : 0.006863 5 C s : 3.115645 s : 3.115645 pz : 0.930793 p : 2.898228 px : 1.005909 py : 0.961525 dz2 : 0.006979 d : 0.023484 dxz : 0.001763 dyz : 0.006947 dx2y2 : 0.003564 dxy : 0.004231 6 C s : 2.942858 s : 2.942858 pz : 0.959034 p : 2.895228 px : 0.966033 py : 0.970160 dz2 : 0.007677 d : 0.034374 dxz : 0.005881 dyz : 0.007967 dx2y2 : 0.007020 dxy : 0.005829 7 C s : 3.181390 s : 3.181390 pz : 0.967660 p : 2.896663 px : 0.970372 py : 0.958631 dz2 : 0.007479 d : 0.034233 dxz : 0.004981 dyz : 0.012218 dx2y2 : 0.004141 dxy : 0.005414 8 C s : 3.102819 s : 3.102819 pz : 0.911552 p : 2.899071 px : 1.011093 py : 0.976426 dz2 : 0.005583 d : 0.024062 dxz : 0.001383 dyz : 0.009046 dx2y2 : 0.003634 dxy : 0.004415 9 C s : 3.110378 s : 3.110378 pz : 1.015013 p : 2.899572 px : 0.893074 py : 0.991484 dz2 : 0.002429 d : 0.024427 dxz : 0.001629 dyz : 0.004333 dx2y2 : 0.006315 dxy : 0.009721 10 H s : 0.983335 s : 0.983335 pz : 0.004761 p : 0.023043 px : 0.009436 py : 0.008846 11 H s : 0.962442 s : 0.962442 pz : 0.012415 p : 0.022726 px : 0.004831 py : 0.005480 12 H s : 0.947612 s : 0.947612 pz : 0.007180 p : 0.022857 px : 0.005181 py : 0.010496 13 H s : 0.936322 s : 0.936322 pz : 0.012622 p : 0.022890 px : 0.004364 py : 0.005904 14 H s : 0.959368 s : 0.959368 pz : 0.007633 p : 0.022260 px : 0.004748 py : 0.009879 15 H s : 0.982378 s : 0.982378 pz : 0.012890 p : 0.021383 px : 0.004002 py : 0.004491 16 H s : 0.966280 s : 0.966280 pz : 0.013867 p : 0.023599 px : 0.005268 py : 0.004464 17 H s : 0.954596 s : 0.954596 pz : 0.006850 p : 0.023881 px : 0.006624 py : 0.010407 18 H s : 0.959199 s : 0.959199 pz : 0.013674 p : 0.023723 px : 0.005390 py : 0.004658 19 H s : 0.951664 s : 0.951664 pz : 0.005495 p : 0.022031 px : 0.011691 py : 0.004845 20 H s : 0.973267 s : 0.973267 pz : 0.006936 p : 0.021831 px : 0.005553 py : 0.009343 21 H s : 0.969428 s : 0.969428 pz : 0.008206 p : 0.023807 px : 0.006052 py : 0.009550 22 H s : 0.953093 s : 0.953093 pz : 0.013492 p : 0.024017 px : 0.005274 py : 0.005251 23 H s : 0.961319 s : 0.961319 pz : 0.008586 p : 0.024190 px : 0.006210 py : 0.009394 24 H s : 0.958483 s : 0.958483 pz : 0.005922 p : 0.023139 px : 0.012140 py : 0.005077 25 H s : 0.956735 s : 0.956735 pz : 0.005469 p : 0.025030 px : 0.010556 py : 0.009005 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.031687 1 C : -0.045337 2 C : -0.035993 3 C : -0.039901 4 C : -0.021520 5 C : -0.066977 6 C : -0.028608 7 C : -0.026818 8 C : -0.064504 9 C : -0.079010 10 H : 0.022545 11 H : 0.038232 12 H : 0.039249 13 H : 0.031266 14 H : 0.029196 15 H : 0.029278 16 H : 0.028285 17 H : 0.021679 18 H : 0.021063 19 H : 0.036587 20 H : 0.028686 21 H : 0.024363 22 H : 0.022882 23 H : 0.019908 24 H : 0.026574 25 H : 0.020563 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.867828 s : 2.867828 pz : 0.964604 p : 3.070626 px : 1.024226 py : 1.081797 dz2 : 0.009886 d : 0.093232 dxz : 0.009189 dyz : 0.013628 dx2y2 : 0.024652 dxy : 0.035876 1 C s : 2.829513 s : 2.829513 pz : 1.049024 p : 3.124276 px : 1.030081 py : 1.045171 dz2 : 0.020049 d : 0.091548 dxz : 0.012945 dyz : 0.015031 dx2y2 : 0.020631 dxy : 0.022891 2 C s : 2.836308 s : 2.836308 pz : 1.062646 p : 3.109392 px : 1.007725 py : 1.039021 dz2 : 0.018937 d : 0.090294 dxz : 0.011071 dyz : 0.018156 dx2y2 : 0.019178 dxy : 0.022951 3 C s : 2.824443 s : 2.824443 pz : 1.048842 p : 3.101906 px : 1.024848 py : 1.028216 dz2 : 0.026460 d : 0.113552 dxz : 0.014486 dyz : 0.020140 dx2y2 : 0.021774 dxy : 0.030693 4 C s : 2.877819 s : 2.877819 pz : 1.048455 p : 3.054156 px : 0.950279 py : 1.055423 dz2 : 0.025005 d : 0.089544 dxz : 0.006974 dyz : 0.025431 dx2y2 : 0.015876 dxy : 0.016259 5 C s : 2.891562 s : 2.891562 pz : 1.046962 p : 3.109267 px : 1.007868 py : 1.054436 dz2 : 0.020179 d : 0.066148 dxz : 0.004566 dyz : 0.020906 dx2y2 : 0.009976 dxy : 0.010520 6 C s : 2.839736 s : 2.839736 pz : 1.035006 p : 3.098231 px : 1.035690 py : 1.027536 dz2 : 0.022483 d : 0.090641 dxz : 0.013832 dyz : 0.019991 dx2y2 : 0.016885 dxy : 0.017449 7 C s : 2.874928 s : 2.874928 pz : 1.035321 p : 3.061859 px : 0.951862 py : 1.074676 dz2 : 0.021742 d : 0.090032 dxz : 0.010300 dyz : 0.033918 dx2y2 : 0.011519 dxy : 0.012552 8 C s : 2.884163 s : 2.884163 pz : 1.042920 p : 3.111847 px : 1.004088 py : 1.064839 dz2 : 0.016813 d : 0.068495 dxz : 0.003608 dyz : 0.027033 dx2y2 : 0.010406 dxy : 0.010635 9 C s : 2.881987 s : 2.881987 pz : 1.017308 p : 3.127777 px : 1.033565 py : 1.076903 dz2 : 0.005929 d : 0.069246 dxz : 0.004757 dyz : 0.010908 dx2y2 : 0.019484 dxy : 0.028167 10 H s : 0.908621 s : 0.908621 pz : 0.014326 p : 0.068834 px : 0.029679 py : 0.024829 11 H s : 0.896831 s : 0.896831 pz : 0.036816 p : 0.064937 px : 0.013567 py : 0.014553 12 H s : 0.894163 s : 0.894163 pz : 0.019474 p : 0.066587 px : 0.015231 py : 0.031882 13 H s : 0.899822 s : 0.899822 pz : 0.039308 p : 0.068912 px : 0.013629 py : 0.015976 14 H s : 0.903836 s : 0.903836 pz : 0.021276 p : 0.066968 px : 0.015142 py : 0.030550 15 H s : 0.903908 s : 0.903908 pz : 0.038888 p : 0.066814 px : 0.013404 py : 0.014521 16 H s : 0.901843 s : 0.901843 pz : 0.041559 p : 0.069872 px : 0.015067 py : 0.013246 17 H s : 0.908335 s : 0.908335 pz : 0.020136 p : 0.069986 px : 0.019723 py : 0.030127 18 H s : 0.910418 s : 0.910418 pz : 0.041315 p : 0.068519 px : 0.015678 py : 0.011526 19 H s : 0.898475 s : 0.898475 pz : 0.015165 p : 0.064938 px : 0.035957 py : 0.013816 20 H s : 0.907526 s : 0.907526 pz : 0.020004 p : 0.063788 px : 0.015075 py : 0.028709 21 H s : 0.904334 s : 0.904334 pz : 0.026185 p : 0.071303 px : 0.017735 py : 0.027383 22 H s : 0.907588 s : 0.907588 pz : 0.040378 p : 0.069531 px : 0.015472 py : 0.013681 23 H s : 0.910476 s : 0.910476 pz : 0.025195 p : 0.069616 px : 0.018405 py : 0.026016 24 H s : 0.907113 s : 0.907113 pz : 0.017133 p : 0.066313 px : 0.035882 py : 0.013299 25 H s : 0.906805 s : 0.906805 pz : 0.016049 p : 0.072633 px : 0.031148 py : 0.025436 ***************************** * 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 6.1053 6.0000 -0.1053 4.1083 4.1083 -0.0000 1 C 5.8877 6.0000 0.1123 3.9402 3.9402 -0.0000 2 C 6.0607 6.0000 -0.0607 4.0768 4.0768 0.0000 3 C 6.0612 6.0000 -0.0612 4.0482 4.0482 -0.0000 4 C 6.0567 6.0000 -0.0567 4.0583 4.0583 -0.0000 5 C 6.0374 6.0000 -0.0374 3.9422 3.9422 -0.0000 6 C 5.8725 6.0000 0.1275 3.9015 3.9015 0.0000 7 C 6.1123 6.0000 -0.1123 4.1403 4.1403 0.0000 8 C 6.0260 6.0000 -0.0260 3.9374 3.9374 0.0000 9 C 6.0344 6.0000 -0.0344 3.9450 3.9450 -0.0000 10 H 1.0064 1.0000 -0.0064 0.9798 0.9798 -0.0000 11 H 0.9852 1.0000 0.0148 0.9835 0.9835 0.0000 12 H 0.9705 1.0000 0.0295 0.9993 0.9993 0.0000 13 H 0.9592 1.0000 0.0408 1.0034 1.0034 -0.0000 14 H 0.9816 1.0000 0.0184 0.9833 0.9833 0.0000 15 H 1.0038 1.0000 -0.0038 0.9876 0.9876 0.0000 16 H 0.9899 1.0000 0.0101 0.9911 0.9911 -0.0000 17 H 0.9785 1.0000 0.0215 0.9734 0.9734 -0.0000 18 H 0.9829 1.0000 0.0171 0.9864 0.9864 -0.0000 19 H 0.9737 1.0000 0.0263 0.9837 0.9837 -0.0000 20 H 0.9951 1.0000 0.0049 0.9940 0.9940 -0.0000 21 H 0.9932 1.0000 0.0068 0.9906 0.9906 0.0000 22 H 0.9771 1.0000 0.0229 0.9740 0.9740 -0.0000 23 H 0.9855 1.0000 0.0145 0.9869 0.9869 -0.0000 24 H 0.9816 1.0000 0.0184 0.9717 0.9717 -0.0000 25 H 0.9818 1.0000 0.0182 0.9956 0.9956 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0438 B( 0-C , 9-C ) : 2.0103 B( 0-C , 10-H ) : 0.9597 B( 1-C , 2-C ) : 1.1233 B( 1-C , 11-H ) : 0.8947 B( 1-C , 12-H ) : 0.8982 B( 2-C , 3-C ) : 1.0336 B( 2-C , 13-H ) : 0.9044 B( 2-C , 14-H ) : 0.9171 B( 3-C , 4-C ) : 1.0230 B( 3-C , 6-C ) : 1.0341 B( 3-C , 15-H ) : 0.8965 B( 4-C , 5-C ) : 1.9871 B( 4-C , 16-H ) : 0.9543 B( 5-C , 17-H ) : 0.9455 B( 5-C , 18-H ) : 0.9425 B( 6-C , 7-C ) : 1.0501 B( 6-C , 19-H ) : 0.9088 B( 6-C , 20-H ) : 0.9154 B( 7-C , 8-C ) : 1.9914 B( 7-C , 21-H ) : 0.9576 B( 8-C , 22-H ) : 0.9481 B( 8-C , 23-H ) : 0.9424 B( 9-C , 24-H ) : 0.9434 B( 9-C , 25-H ) : 0.9189 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 3 sec Total time .... 3.141 sec Sum of individual times .... 2.958 sec ( 94.2%) SCF preparation .... 0.412 sec ( 13.1%) Fock matrix formation .... 2.190 sec ( 69.7%) Startup .... 0.003 sec ( 0.1% of F) Split-RI-J .... 0.853 sec ( 39.0% of F) XC integration .... 1.401 sec ( 64.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.426 sec ( 30.4% of XC) Density eval. .... 0.263 sec ( 18.7% of XC) XC-Functional eval. .... 0.066 sec ( 4.7% of XC) XC-Potential eval. .... 0.313 sec ( 22.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.023 sec ( 0.7%) Total Energy calculation .... 0.012 sec ( 0.4%) Population analysis .... 0.019 sec ( 0.6%) Orbital Transformation .... 0.141 sec ( 4.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.085 sec ( 2.7%) SOSCF solution .... 0.077 sec ( 2.5%) Finished LeanSCF after 3.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.025119786 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.803926790818 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000411721 -0.000079370 -0.000043650 2 C : 0.000417555 -0.000194984 0.000083010 3 C : 0.000239888 0.000070248 0.000119662 4 C : -0.000161634 -0.000067334 0.000251626 5 C : -0.000289113 -0.000400225 -0.000031352 6 C : -0.000298159 -0.000597128 0.000099214 7 C : -0.000296511 0.000255928 0.000195886 8 C : -0.000328694 0.000313030 -0.000232338 9 C : -0.000201333 0.000506918 -0.000312627 10 C : 0.000391729 0.000183018 -0.000134004 11 H : 0.000076257 -0.000020811 -0.000012704 12 H : 0.000124923 -0.000042724 0.000059926 13 H : 0.000122201 -0.000069748 -0.000021145 14 H : 0.000058651 -0.000010130 -0.000018743 15 H : 0.000081172 0.000031402 0.000097279 16 H : -0.000040996 -0.000021627 0.000094592 17 H : -0.000083133 -0.000135373 -0.000059180 18 H : -0.000047461 -0.000103293 -0.000003461 19 H : -0.000068509 -0.000132382 0.000046347 20 H : -0.000110844 0.000056524 0.000056152 21 H : -0.000075377 0.000088742 0.000067912 22 H : -0.000094225 0.000078960 -0.000099147 23 H : -0.000022430 0.000077341 -0.000075206 24 H : -0.000041723 0.000128304 -0.000058238 25 H : 0.000072588 0.000036072 -0.000030748 26 H : 0.000163458 0.000048641 -0.000039061 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 ... 0.0016121722 RMS gradient ... 0.0001825426 MAX gradient ... 0.0005971280 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001181921 0.020116907 -0.004791237 2 C : -0.007162492 -0.002925809 -0.013270698 3 C : -0.001456739 0.007844483 0.005723228 4 C : 0.006295238 -0.011710387 0.011147663 5 C : 0.003498821 0.037029211 -0.005992524 6 C : -0.003072411 -0.008926153 0.000963521 7 C : 0.009272334 -0.012169833 -0.008913834 8 C : 0.004986977 -0.009568412 -0.007603712 9 C : -0.000379407 -0.006054487 0.004502225 10 C : -0.013584364 -0.027169858 0.011970723 11 H : -0.009686748 0.011175222 -0.000907396 12 H : -0.000160478 0.007106210 -0.000887976 13 H : 0.004109213 0.002670185 -0.000118760 14 H : 0.004313678 -0.002328587 -0.001459998 15 H : -0.008210668 -0.003760642 -0.000138983 16 H : -0.000138912 0.003936221 -0.009018407 17 H : -0.002914454 -0.006134932 0.005538480 18 H : 0.005172567 0.009541727 0.004280331 19 H : 0.000387326 0.005299653 -0.006166158 20 H : -0.001097726 0.002143622 -0.002666794 21 H : 0.004425319 -0.002850083 0.002756655 22 H : 0.005353782 0.008352679 0.008981979 23 H : 0.001130437 -0.001982196 0.011758328 24 H : -0.004305091 -0.009774960 -0.007640365 25 H : 0.000724676 0.001271769 -0.000685265 26 H : 0.003681043 -0.011131551 0.002638973 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0002044822 -0.0001448400 -0.0003856267 Norm of the Cartesian gradient ... 0.0751774137 RMS gradient ... 0.0085121659 MAX gradient ... 0.0370292109 ------- TIMINGS ------- Total SCF gradient time .... 1.235 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.055 sec ( 4.4%) RI-J Coulomb gradient .... 0.252 sec ( 20.4%) XC gradient .... 0.881 sec ( 71.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 33.1 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 26 Number of internal coordinates .... 112 Current Energy .... -389.803926791 Eh Current gradient norm .... 0.075177414 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 .... 0.953326586 Lowest eigenvalues of augmented Hessian: -0.027801103 0.012061503 0.012769527 0.013374093 0.014034169 Length of the computed step .... 0.316723664 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.011056 iter: 5 x= -0.005834 g= 12.867459 f(x)= 0.107656 iter: 10 x= -0.037778 g= 0.911136 f(x)= 0.000000 The output lambda is .... -0.037778 (12 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0283473355 Transforming coordinates: Iter 0: RMS(Cart)= 0.2035792098 RMS(Int)= 1.0240616960 Iter 5: RMS(Cart)= 0.0000009138 RMS(Int)= 0.0000004366 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0098070358 0.0001000000 NO MAX gradient 0.0405864104 0.0003000000 NO RMS step 0.0283473355 0.0020000000 NO MAX step 0.0863059123 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0457 Max(Angles) 4.75 Max(Dihed) 4.17 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) 1.4816 -0.022369 0.0245 1.5060 2. B(C 2,C 1) 1.5042 -0.017252 0.0204 1.5245 3. B(C 3,C 2) 1.5115 -0.024035 0.0291 1.5406 4. B(C 4,C 3) 1.4678 -0.028760 0.0300 1.4979 5. B(C 5,C 4) 1.3457 -0.006090 0.0042 1.3498 6. B(C 6,C 3) 1.5187 -0.036867 0.0457 1.5644 7. B(C 7,C 6) 1.4879 -0.015124 0.0169 1.5048 8. B(C 8,C 7) 1.3293 -0.019967 0.0129 1.3422 9. B(C 9,C 0) 1.3154 -0.040586 0.0250 1.3404 10. B(H 10,C 0) 1.0847 -0.014702 0.0192 1.1039 11. B(H 11,C 1) 1.1124 -0.002713 0.0039 1.1163 12. B(H 12,C 1) 1.1064 -0.003255 0.0046 1.1109 13. B(H 13,C 2) 1.1094 0.000451 -0.0006 1.1088 14. B(H 14,C 2) 1.1035 -0.004918 0.0068 1.1103 15. B(H 15,C 3) 1.0958 -0.009693 0.0131 1.1089 16. B(H 16,C 4) 1.0946 -0.005258 0.0071 1.1017 17. B(H 17,C 5) 1.0839 -0.011534 0.0150 1.0989 18. B(H 18,C 5) 1.0936 -0.006417 0.0086 1.1023 19. B(H 19,C 6) 1.1123 -0.000348 0.0005 1.1128 20. B(H 20,C 6) 1.1136 0.000955 -0.0014 1.1123 21. B(H 21,C 7) 1.0831 -0.013301 0.0173 1.1004 22. B(H 22,C 8) 1.0842 -0.011907 0.0155 1.0998 23. B(H 23,C 8) 1.0844 -0.013102 0.0171 1.1015 24. B(H 24,C 9) 1.1021 0.001240 -0.0017 1.1004 25. B(H 25,C 9) 1.0857 -0.010301 0.0135 1.0992 26. A(C 1,C 0,C 9) 124.53 -0.013053 1.70 126.23 27. A(C 9,C 0,H 10) 118.52 0.004621 -0.53 117.99 28. A(C 1,C 0,H 10) 116.95 0.008432 -1.17 115.78 29. A(C 0,C 1,C 2) 113.01 -0.017106 2.85 115.86 30. A(C 2,C 1,H 12) 112.50 0.008784 -1.65 110.85 31. A(C 0,C 1,H 12) 109.19 0.003077 -0.43 108.76 32. A(C 0,C 1,H 11) 107.42 0.004517 -0.14 107.27 33. A(C 2,C 1,H 11) 107.56 0.000137 0.54 108.10 34. A(H 11,C 1,H 12) 106.84 0.001386 -1.33 105.51 35. A(H 13,C 2,H 14) 107.21 0.003522 -0.75 106.46 36. A(C 1,C 2,C 3) 112.63 -0.007336 1.13 113.76 37. A(C 3,C 2,H 13) 111.29 0.005953 -0.96 110.33 38. A(C 1,C 2,H 13) 107.49 -0.002724 0.84 108.33 39. A(C 1,C 2,H 14) 112.96 0.009824 -1.64 111.32 40. A(C 3,C 2,H 14) 105.19 -0.008398 1.22 106.41 41. A(C 2,C 3,C 4) 113.84 0.007623 -0.68 113.17 42. A(C 4,C 3,C 6) 107.23 -0.009235 3.07 110.30 43. A(C 6,C 3,H 15) 109.62 0.004286 -1.58 108.04 44. A(C 4,C 3,H 15) 109.75 0.004510 -2.08 107.67 45. A(C 2,C 3,H 15) 109.27 0.001444 -1.45 107.82 46. A(C 2,C 3,C 6) 107.02 -0.009106 2.86 109.87 47. A(C 5,C 4,H 16) 116.34 -0.000506 0.21 116.55 48. A(C 3,C 4,H 16) 122.43 0.013649 -1.95 120.48 49. A(C 3,C 4,C 5) 121.23 -0.013143 1.74 122.97 50. A(H 17,C 5,H 18) 119.32 0.004505 -0.73 118.59 51. A(C 4,C 5,H 18) 118.26 -0.005805 0.87 119.13 52. A(C 4,C 5,H 17) 122.42 0.001300 -0.14 122.28 53. A(C 7,C 6,H 19) 108.73 0.006168 -0.61 108.13 54. A(C 3,C 6,H 19) 111.64 0.013080 -1.93 109.71 55. A(C 3,C 6,C 7) 110.30 -0.030346 4.75 115.05 56. A(H 19,C 6,H 20) 107.76 0.001889 -1.24 106.53 57. A(C 7,C 6,H 20) 111.23 0.009011 -1.52 109.71 58. A(C 3,C 6,H 20) 107.16 0.001155 0.37 107.52 59. A(C 8,C 7,H 21) 119.56 0.003920 -0.51 119.06 60. A(C 6,C 7,H 21) 117.04 0.002443 -0.32 116.72 61. A(C 6,C 7,C 8) 123.39 -0.006363 0.83 124.22 62. A(H 22,C 8,H 23) 116.64 -0.000219 0.04 116.68 63. A(C 7,C 8,H 23) 120.23 -0.002190 0.31 120.54 64. A(C 7,C 8,H 22) 123.12 0.002409 -0.34 122.78 65. A(H 24,C 9,H 25) 117.54 0.003508 -0.56 116.97 66. A(C 0,C 9,H 25) 118.91 -0.009177 1.33 120.24 67. A(C 0,C 9,H 24) 123.55 0.005670 -0.76 122.79 68. D(H 11,C 1,C 0,H 10) 61.53 0.003649 -1.19 60.34 69. D(H 11,C 1,C 0,C 9) -118.47 0.004010 -1.27 -119.74 70. D(C 2,C 1,C 0,C 9) 0.00 -0.002914 0.98 0.99 71. D(C 2,C 1,C 0,H 10) -180.00 -0.003275 1.06 -178.94 72. D(H 12,C 1,C 0,C 9) 126.02 -0.001619 0.59 126.61 73. D(C 3,C 2,C 1,H 11) -61.63 -0.003545 1.69 -59.94 74. D(C 3,C 2,C 1,C 0) 179.98 0.000861 -0.17 179.81 75. D(H 13,C 2,C 1,H 11) 175.43 -0.004407 1.58 177.01 76. D(H 13,C 2,C 1,C 0) 57.04 -0.000001 -0.28 56.76 77. D(H 13,C 2,C 1,H 12) -67.18 0.002391 -0.65 -67.83 78. D(C 3,C 2,C 1,H 12) 55.76 0.003253 -0.54 55.22 79. D(C 4,C 3,C 2,H 14) 176.55 -0.005612 1.68 178.23 80. D(C 4,C 3,C 2,C 1) -60.00 -0.003553 1.15 -58.85 81. D(C 6,C 3,C 2,C 1) -178.29 0.009508 -4.17 -182.46 82. D(C 4,C 3,C 2,H 13) 60.79 -0.007948 2.34 63.12 83. D(C 6,C 3,C 2,H 14) 58.26 0.007448 -3.64 54.62 84. D(C 6,C 3,C 2,H 13) -57.51 0.005113 -2.98 -60.49 85. D(H 16,C 4,C 3,C 6) 60.00 -0.006873 3.23 63.23 86. D(H 16,C 4,C 3,C 2) -58.17 0.006111 -1.97 -60.14 87. D(C 5,C 4,C 3,H 15) -0.99 -0.003577 1.55 0.55 88. D(C 5,C 4,C 3,C 6) -120.00 -0.005830 2.80 -117.20 89. D(C 5,C 4,C 3,C 2) 121.83 0.007154 -2.40 119.43 90. D(H 18,C 5,C 4,H 16) 180.00 0.000854 -0.47 179.53 91. D(H 18,C 5,C 4,C 3) -0.00 -0.000129 -0.07 -0.07 92. D(H 17,C 5,C 4,H 16) -0.00 0.001202 -0.74 -0.74 93. D(H 17,C 5,C 4,C 3) 180.00 0.000220 -0.33 179.67 94. D(H 19,C 6,C 3,C 2) -179.00 -0.001910 1.50 -177.50 95. D(C 7,C 6,C 3,H 15) 178.40 0.001139 -0.64 177.75 96. D(C 7,C 6,C 3,C 4) -62.51 0.003549 -2.22 -64.74 97. D(H 19,C 6,C 3,C 4) 58.49 -0.000660 -1.03 57.46 98. D(C 7,C 6,C 3,C 2) 60.00 0.002299 0.30 60.30 99. D(H 19,C 6,C 3,H 15) -60.60 -0.003070 0.55 -60.05 100. D(H 21,C 7,C 6,H 19) -62.72 -0.000011 0.20 -62.52 101. D(H 21,C 7,C 6,C 3) 60.00 0.000872 0.45 60.45 102. D(C 8,C 7,C 6,H 20) -1.24 -0.008517 1.82 0.59 103. D(C 8,C 7,C 6,H 19) 117.28 0.003047 -0.98 116.30 104. D(C 8,C 7,C 6,C 3) -120.00 0.003930 -0.73 -120.73 105. D(H 23,C 8,C 7,H 21) 180.00 0.001533 -0.58 179.42 106. D(H 23,C 8,C 7,C 6) -0.00 -0.001598 0.63 0.63 107. D(H 22,C 8,C 7,H 21) 0.00 0.001558 -0.60 -0.60 108. D(H 22,C 8,C 7,C 6) 180.00 -0.001573 0.61 180.61 109. D(H 25,C 9,C 0,H 10) 180.00 0.000262 -0.09 179.91 110. D(H 25,C 9,C 0,C 1) 0.00 -0.000104 -0.01 -0.01 111. D(H 24,C 9,C 0,H 10) -0.00 0.000264 -0.09 -0.09 112. D(H 24,C 9,C 0,C 1) 180.00 -0.000102 -0.01 179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.528 %) Internal coordinates : 0.000 s ( 1.055 %) B/P matrices and projection : 0.001 s (30.459 %) Hessian update/contruction : 0.000 s ( 9.335 %) Making the step : 0.002 s (43.945 %) Converting the step to Cartesian: 0.000 s ( 2.982 %) Storing new data : 0.000 s ( 0.940 %) Checking convergence : 0.000 s ( 0.711 %) Final printing : 0.000 s (10.023 %) Total time : 0.004 s Time for energy+gradient : 7.258 s Time for complete geometry iter : 7.810 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.075237 -0.556222 -0.067463 C 1.693602 -0.934692 0.397317 C 0.620704 0.135880 0.233342 C -0.773788 -0.303532 0.718934 C -1.285235 -1.518709 0.008066 C -1.583971 -2.670898 0.644688 C -1.785935 0.879582 0.566905 C -1.972608 1.381338 -0.839466 C -1.728047 2.641986 -1.229806 C 3.440931 0.624546 -0.585727 H 3.847308 -1.338593 0.034860 H 1.767331 -1.187645 1.482076 H 1.392188 -1.877239 -0.107575 H 0.581487 0.429509 -0.835145 H 0.876395 1.054058 0.802897 H -0.694750 -0.552391 1.796684 H -1.429486 -1.507948 -1.084105 H -1.963733 -3.554128 0.112365 H -1.447918 -2.731413 1.736841 H -2.781001 0.574750 0.961011 H -1.430136 1.709453 1.216403 H -2.352484 0.657888 -1.576444 H -1.882064 2.985933 -2.262996 H -1.356438 3.388585 -0.510220 H 4.470700 0.840712 -0.907786 H 2.701712 1.429189 -0.705657 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.811356 -1.051108 -0.127487 1 C 6.0000 0 12.011 3.200444 -1.766312 0.750821 2 C 6.0000 0 12.011 1.172961 0.256776 0.440952 3 C 6.0000 0 12.011 -1.462247 -0.573592 1.358589 4 C 6.0000 0 12.011 -2.428741 -2.869944 0.015242 5 C 6.0000 0 12.011 -2.993271 -5.047266 1.218285 6 C 6.0000 0 12.011 -3.374928 1.662168 1.071295 7 C 6.0000 0 12.011 -3.727690 2.610350 -1.586362 8 C 6.0000 0 12.011 -3.265536 4.992631 -2.323996 9 C 6.0000 0 12.011 6.502418 1.180220 -1.106864 10 H 1.0000 0 1.008 7.270358 -2.529575 0.065877 11 H 1.0000 0 1.008 3.339772 -2.244324 2.800719 12 H 1.0000 0 1.008 2.630854 -3.547468 -0.203287 13 H 1.0000 0 1.008 1.098851 0.811655 -1.578196 14 H 1.0000 0 1.008 1.656147 1.991881 1.517256 15 H 1.0000 0 1.008 -1.312888 -1.043867 3.395241 16 H 1.0000 0 1.008 -2.701337 -2.849608 -2.048662 17 H 1.0000 0 1.008 -3.710917 -6.716328 0.212339 18 H 1.0000 0 1.008 -2.736168 -5.161623 3.282155 19 H 1.0000 0 1.008 -5.255331 1.086119 1.816048 20 H 1.0000 0 1.008 -2.702566 3.230398 2.298669 21 H 1.0000 0 1.008 -4.445550 1.243228 -2.979048 22 H 1.0000 0 1.008 -3.556586 5.642596 -4.276442 23 H 1.0000 0 1.008 -2.563296 6.403498 -0.964175 24 H 1.0000 0 1.008 8.448399 1.588716 -1.715466 25 H 1.0000 0 1.008 5.105496 2.700775 -1.333499 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506046549378 0.00000000 0.00000000 C 2 1 0 1.524507285634 115.84658187 0.00000000 C 3 2 1 1.540614000011 113.75473669 179.79232932 C 4 3 2 1.497854049013 113.00868676 301.15194955 C 5 4 3 1.349841306728 122.97159325 119.45409516 C 4 3 2 1.564388737982 109.83368576 177.55348088 C 7 4 3 1.504821027186 115.04000734 60.39815690 C 8 7 4 1.342166075316 124.22045514 239.28129162 C 1 2 3 1.340351779830 126.22829591 0.98866480 H 1 2 3 1.103932721799 115.77911188 181.06660551 H 2 1 3 1.116298924135 107.23208380 239.26620374 H 2 1 3 1.110928710902 108.77538515 125.62336091 H 3 2 1 1.108792330644 108.33114000 56.73375634 H 3 2 1 1.110325293402 111.31369606 300.00182536 H 4 3 2 1.108928099980 107.80783342 60.01751008 H 5 4 3 1.101708778161 120.48192998 299.86633516 H 6 5 4 1.098946091440 122.27931110 179.66395492 H 6 5 4 1.102257099914 119.13374845 359.92543721 H 7 4 3 1.112834075948 109.69076742 182.55376368 H 7 4 3 1.112262328979 107.49094806 297.93256383 H 8 7 4 1.100373251150 116.71435557 60.45718793 H 9 8 7 1.099773764867 122.78247462 180.60611152 H 9 8 7 1.101502378342 120.53836984 0.62307177 H 10 1 2 1.100396599640 122.78884196 179.98611714 H 10 1 2 1.099217190429 120.23625055 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846015523261 0.00000000 0.00000000 C 2 1 0 2.880901259017 115.84658187 0.00000000 C 3 2 1 2.911338538106 113.75473669 179.79232932 C 4 3 2 2.830533941220 113.00868676 301.15194955 C 5 4 3 2.550830393970 122.97159325 119.45409516 C 4 3 2 2.956266281776 109.83368576 177.55348088 C 7 4 3 2.843699621948 115.04000734 60.39815690 C 8 7 4 2.536326308588 124.22045514 239.28129162 C 1 2 3 2.532897786992 126.22829591 0.98866480 H 1 2 3 2.086130514475 115.77911188 181.06660551 H 2 1 3 2.109499250206 107.23208380 239.26620374 H 2 1 3 2.099351017914 108.77538515 125.62336091 H 3 2 1 2.095313844309 108.33114000 56.73375634 H 3 2 1 2.098210724096 111.31369606 300.00182536 H 4 3 2 2.095570411172 107.80783342 60.01751008 H 5 4 3 2.081927870061 120.48192998 299.86633516 H 6 5 4 2.076707148766 122.27931110 179.66395492 H 6 5 4 2.082964048009 119.13374845 359.92543721 H 7 4 3 2.102951636037 109.69076742 182.55376368 H 7 4 3 2.101871190847 107.49094806 297.93256383 H 8 7 4 2.079404089766 116.71435557 60.45718793 H 9 8 7 2.078271224871 122.78247462 180.60611152 H 9 8 7 2.081537830929 120.53836984 0.62307177 H 10 1 2 2.079448212018 122.78884196 179.98611714 H 10 1 2 2.077219451609 120.23625055 0.00000000 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5234 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12842 la=0 lb=0: 1782 shell pairs la=1 lb=0: 1994 shell pairs la=1 lb=1: 580 shell pairs la=2 lb=0: 538 shell pairs la=2 lb=1: 296 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.27 MB left = 4085.73 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 500.400042089680 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.706e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 111090 Total number of batches ... 1751 Average number of points per batch ... 63 Average number of grid points per atom ... 4273 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: 29.0 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.2 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 -389.7767736018693085 0.00e+00 1.74e-03 1.51e-02 3.10e-02 0.700 0.2 2 -389.7817608111129175 -4.99e-03 1.57e-03 1.29e-02 2.35e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.7855641761399283 -3.80e-03 1.20e-03 9.48e-03 1.69e-02 0.700 0.2 4 -389.7882543520927356 -2.69e-03 2.93e-03 2.25e-02 1.19e-02 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.7945696512314271 -6.32e-03 1.24e-04 1.02e-03 5.36e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.7945741302072520 -4.48e-06 1.00e-04 8.62e-04 1.04e-04 0.2 7 -389.7945733568938067 7.73e-07 5.63e-05 6.31e-04 2.94e-04 0.2 8 -389.7945755678165369 -2.21e-06 5.33e-05 4.82e-04 1.56e-04 0.2 9 -389.7945748023994383 7.65e-07 3.66e-05 2.89e-04 2.08e-04 0.2 10 -389.7945758573014245 -1.05e-06 4.74e-06 6.16e-05 9.95e-06 0.2 11 -389.7945758530513558 4.25e-09 3.11e-06 4.92e-05 2.72e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79457585999319 Eh -10606.84965 eV Components: Nuclear Repulsion : 500.40004208967957 Eh 13616.57740 eV Electronic Energy : -890.19461794967276 Eh -24223.42705 eV One Electron Energy: -1516.12307112212216 Eh -41255.80617 eV Two Electron Energy: 625.92845317244939 Eh 17032.37912 eV Virial components: Potential Energy : -774.78850607533150 Eh -21083.06709 eV Kinetic Energy : 384.99393021533837 Eh 10476.21744 eV Virial Ratio : 2.01246940605523 DFT components: N(Alpha) : 38.000048674921 electrons N(Beta) : 38.000048674921 electrons N(Total) : 76.000097349843 electrons E(X) : -56.975052649368 Eh E(C) : -2.471717405737 Eh E(XC) : -59.446770055105 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.2501e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.9214e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1139e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.3644e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.7195e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.0195e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023962409 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.818538268676 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000378974 -0.000079233 -0.000028943 2 C : 0.000374364 -0.000163155 0.000087889 3 C : 0.000238410 0.000068417 0.000096493 4 C : -0.000135553 -0.000053767 0.000226433 5 C : -0.000255274 -0.000415650 -0.000037297 6 C : -0.000280002 -0.000568068 0.000091268 7 C : -0.000285412 0.000246991 0.000188541 8 C : -0.000327798 0.000324301 -0.000219668 9 C : -0.000187981 0.000459407 -0.000264023 10 C : 0.000371903 0.000171644 -0.000136534 11 H : 0.000074053 -0.000023220 -0.000008129 12 H : 0.000117642 -0.000034732 0.000063503 13 H : 0.000114790 -0.000059296 -0.000016819 14 H : 0.000069825 -0.000012821 -0.000030081 15 H : 0.000076511 0.000036617 0.000083082 16 H : -0.000038462 -0.000015006 0.000084189 17 H : -0.000072465 -0.000137104 -0.000064623 18 H : -0.000043330 -0.000095799 -0.000002574 19 H : -0.000065283 -0.000126801 0.000045822 20 H : -0.000106511 0.000054023 0.000053465 21 H : -0.000070645 0.000083453 0.000061827 22 H : -0.000092796 0.000077813 -0.000096248 23 H : -0.000016847 0.000065476 -0.000059280 24 H : -0.000033402 0.000113598 -0.000048877 25 H : 0.000065840 0.000031424 -0.000028025 26 H : 0.000129449 0.000051488 -0.000041393 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 ... 0.0015165786 RMS gradient ... 0.0001717187 MAX gradient ... 0.0005680679 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000239042 0.003217568 0.000072627 2 C : -0.005364174 -0.004622072 -0.006987830 3 C : 0.001174473 0.003226915 0.001757121 4 C : 0.005244461 -0.007844707 0.010562025 5 C : 0.001968206 0.016566059 -0.006098458 6 C : -0.001734196 -0.006820730 0.001219605 7 C : -0.002087286 -0.000820980 -0.002919511 8 C : -0.001343866 -0.000885577 -0.004236760 9 C : -0.001200915 -0.001951440 0.000513849 10 C : 0.001530656 -0.004504091 0.001291691 11 H : 0.000059411 0.001960979 -0.000854717 12 H : 0.000246790 0.003885439 0.000711113 13 H : 0.001639683 0.000824931 -0.000362861 14 H : 0.002920107 -0.002083524 0.001224391 15 H : -0.003944333 -0.000554229 0.000993597 16 H : 0.001389295 -0.000062539 -0.002052586 17 H : -0.001801231 -0.005699075 0.002694670 18 H : 0.000523931 0.001314833 -0.000154437 19 H : 0.000932996 0.003346597 -0.000844953 20 H : -0.001352178 0.002824718 -0.001312380 21 H : 0.001106135 -0.001001264 0.001153037 22 H : 0.000976074 0.002134167 0.002136463 23 H : 0.000893282 0.000624095 0.001151828 24 H : -0.000688353 -0.001282989 -0.000531711 25 H : -0.000334344 0.001148291 -0.000404641 26 H : -0.000515581 -0.002941377 0.001278830 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001484354 -0.0001721080 -0.0000602202 Norm of the Cartesian gradient ... 0.0302723314 RMS gradient ... 0.0034276666 MAX gradient ... 0.0165660590 ------- TIMINGS ------- Total SCF gradient time .... 1.095 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.048 sec ( 4.4%) RI-J Coulomb gradient .... 0.231 sec ( 21.1%) XC gradient .... 0.774 sec ( 70.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.818538269 Eh Current gradient norm .... 0.030272331 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 .... 0.991104160 Lowest eigenvalues of augmented Hessian: -0.002178285 0.012080468 0.012753225 0.013378404 0.014054799 Length of the computed step .... 0.134283040 The final length of the internal step .... 0.134283040 Converting the step to Cartesian space: Initial RMS(Int)= 0.0126885546 Transforming coordinates: Iter 0: RMS(Cart)= 0.0419522919 RMS(Int)= 0.0127514906 done Storing new coordinates .... done The predicted energy change is .... -0.001108782 Previously predicted energy change .... -0.015126977 Actually observed energy change .... -0.014611478 Ratio of predicted to observed change .... 0.965921885 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0146114779 0.0000050000 NO RMS gradient 0.0021810734 0.0001000000 NO MAX gradient 0.0095855539 0.0003000000 NO RMS step 0.0126885546 0.0020000000 NO MAX step 0.0447515196 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0084 Max(Angles) 1.84 Max(Dihed) 2.56 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5060 -0.000246 0.0013 1.5073 2. B(C 2,C 1) 1.5245 -0.001940 0.0037 1.5282 3. B(C 3,C 2) 1.5406 -0.002275 0.0046 1.5452 4. B(C 4,C 3) 1.4979 -0.005513 0.0084 1.5062 5. B(C 5,C 4) 1.3498 0.002008 -0.0015 1.3484 6. B(C 6,C 3) 1.5644 0.002515 -0.0023 1.5621 7. B(C 7,C 6) 1.5048 0.000608 -0.0002 1.5046 8. B(C 8,C 7) 1.3422 -0.002964 0.0029 1.3451 9. B(C 9,C 0) 1.3404 -0.006196 0.0057 1.3461 10. B(H 10,C 0) 1.1039 -0.001428 0.0031 1.1070 11. B(H 11,C 1) 1.1163 -0.000175 0.0005 1.1168 12. B(H 12,C 1) 1.1109 -0.000979 0.0019 1.1128 13. B(H 13,C 2) 1.1088 -0.001835 0.0033 1.1121 14. B(H 14,C 2) 1.1103 -0.000857 0.0018 1.1121 15. B(H 15,C 3) 1.1089 -0.001881 0.0037 1.1126 16. B(H 16,C 4) 1.1017 -0.002491 0.0045 1.1063 17. B(H 17,C 5) 1.0989 -0.001162 0.0025 1.1014 18. B(H 18,C 5) 1.1023 -0.000907 0.0019 1.1041 19. B(H 19,C 6) 1.1128 -0.000029 0.0001 1.1129 20. B(H 20,C 6) 1.1123 0.000281 -0.0006 1.1117 21. B(H 21,C 7) 1.1004 -0.003172 0.0059 1.1062 22. B(H 22,C 8) 1.0998 -0.001014 0.0022 1.1020 23. B(H 23,C 8) 1.1015 -0.001447 0.0030 1.1045 24. B(H 24,C 9) 1.1004 0.000031 -0.0001 1.1003 25. B(H 25,C 9) 1.0992 -0.001945 0.0037 1.1029 26. A(C 1,C 0,C 9) 126.23 -0.002196 0.43 126.66 27. A(C 9,C 0,H 10) 117.99 -0.000562 0.11 118.11 28. A(C 1,C 0,H 10) 115.78 0.002758 -0.55 115.23 29. A(C 0,C 1,C 2) 115.85 -0.000366 0.33 116.18 30. A(C 2,C 1,H 12) 110.85 0.001996 -0.78 110.07 31. A(C 0,C 1,H 12) 108.78 -0.000874 -0.04 108.73 32. A(C 0,C 1,H 11) 107.23 -0.000145 0.43 107.66 33. A(C 2,C 1,H 11) 108.07 -0.002062 0.88 108.95 34. A(H 11,C 1,H 12) 105.50 0.001562 -0.83 104.67 35. A(H 13,C 2,H 14) 106.47 0.001947 -0.49 105.98 36. A(C 1,C 2,C 3) 113.75 -0.000310 0.12 113.87 37. A(C 3,C 2,H 13) 110.32 0.002621 -0.64 109.68 38. A(C 1,C 2,H 13) 108.33 -0.003129 0.95 109.28 39. A(C 1,C 2,H 14) 111.31 0.004185 -1.02 110.29 40. A(C 3,C 2,H 14) 106.42 -0.005038 0.99 107.41 41. A(C 2,C 3,C 4) 113.01 0.002329 -0.40 112.61 42. A(C 4,C 3,C 6) 110.27 -0.003014 1.07 111.35 43. A(C 6,C 3,H 15) 108.08 0.002390 -0.82 107.25 44. A(C 4,C 3,H 15) 107.67 0.000200 -0.37 107.30 45. A(C 2,C 3,H 15) 107.81 -0.001069 -0.02 107.79 46. A(C 2,C 3,C 6) 109.83 -0.000718 0.49 110.32 47. A(C 5,C 4,H 16) 116.55 -0.003032 0.67 117.21 48. A(C 3,C 4,H 16) 120.48 0.009586 -1.84 118.64 49. A(C 3,C 4,C 5) 122.97 -0.006554 1.17 124.15 50. A(H 17,C 5,H 18) 118.59 0.002966 -0.65 117.94 51. A(C 4,C 5,H 18) 119.13 -0.004235 0.84 119.98 52. A(C 4,C 5,H 17) 122.28 0.001269 -0.20 122.08 53. A(C 7,C 6,H 19) 108.14 -0.002308 0.45 108.59 54. A(C 3,C 6,H 19) 109.69 0.003206 -1.07 108.62 55. A(C 3,C 6,C 7) 115.04 -0.000015 0.12 115.16 56. A(H 19,C 6,H 20) 106.48 -0.000347 0.14 106.61 57. A(C 7,C 6,H 20) 109.67 0.001764 -0.30 109.37 58. A(C 3,C 6,H 20) 107.49 -0.002280 0.61 108.10 59. A(C 8,C 7,H 21) 119.05 0.001278 -0.22 118.84 60. A(C 6,C 7,H 21) 116.71 0.001334 -0.24 116.47 61. A(C 6,C 7,C 8) 124.22 -0.002612 0.46 124.68 62. A(H 22,C 8,H 23) 116.68 -0.000438 0.09 116.77 63. A(C 7,C 8,H 23) 120.54 -0.001505 0.28 120.81 64. A(C 7,C 8,H 22) 122.78 0.001943 -0.37 122.42 65. A(H 24,C 9,H 25) 116.97 0.000925 -0.21 116.77 66. A(C 0,C 9,H 25) 120.24 -0.004475 0.86 121.10 67. A(C 0,C 9,H 24) 122.79 0.003550 -0.65 122.14 68. D(H 11,C 1,C 0,H 10) 60.33 0.001613 -1.21 59.12 69. D(H 11,C 1,C 0,C 9) -119.75 0.001499 -1.06 -120.80 70. D(C 2,C 1,C 0,C 9) 0.99 -0.001499 0.53 1.52 71. D(C 2,C 1,C 0,H 10) -178.93 -0.001386 0.37 -178.56 72. D(H 12,C 1,C 0,C 9) 126.61 0.000180 -0.29 126.32 73. D(C 3,C 2,C 1,H 11) -59.92 -0.000998 1.36 -58.56 74. D(C 3,C 2,C 1,C 0) 179.79 0.000979 0.04 179.83 75. D(H 13,C 2,C 1,H 11) 177.02 -0.001844 1.42 178.44 76. D(H 13,C 2,C 1,C 0) 56.73 0.000133 0.09 56.83 77. D(H 13,C 2,C 1,H 12) -67.82 -0.000079 0.52 -67.30 78. D(C 3,C 2,C 1,H 12) 55.23 0.000767 0.46 55.70 79. D(C 4,C 3,C 2,H 14) 178.22 -0.001227 -0.59 177.63 80. D(C 4,C 3,C 2,C 1) -58.85 0.000263 -1.11 -59.96 81. D(C 6,C 3,C 2,C 1) 177.55 0.003056 -2.56 174.99 82. D(C 4,C 3,C 2,H 13) 63.12 -0.002071 -0.26 62.86 83. D(C 6,C 3,C 2,H 14) 54.62 0.001565 -2.05 52.57 84. D(C 6,C 3,C 2,H 13) -60.48 0.000722 -1.71 -62.20 85. D(H 16,C 4,C 3,C 6) 63.22 -0.000960 1.02 64.25 86. D(H 16,C 4,C 3,C 2) -60.13 0.000561 -0.10 -60.23 87. D(C 5,C 4,C 3,H 15) 0.51 0.000143 0.68 1.19 88. D(C 5,C 4,C 3,C 6) -117.19 -0.001176 1.26 -115.93 89. D(C 5,C 4,C 3,C 2) 119.45 0.000345 0.14 119.60 90. D(H 18,C 5,C 4,H 16) 179.53 -0.000008 0.02 179.55 91. D(H 18,C 5,C 4,C 3) -0.07 0.000151 -0.20 -0.28 92. D(H 17,C 5,C 4,H 16) -0.73 -0.000003 0.04 -0.69 93. D(H 17,C 5,C 4,C 3) 179.66 0.000155 -0.18 179.48 94. D(H 19,C 6,C 3,C 2) -177.45 -0.000212 1.00 -176.45 95. D(C 7,C 6,C 3,H 15) 177.77 0.000041 0.87 178.64 96. D(C 7,C 6,C 3,C 4) -64.79 -0.000005 0.59 -64.20 97. D(H 19,C 6,C 3,C 4) 57.37 -0.000562 0.51 57.88 98. D(C 7,C 6,C 3,C 2) 60.40 0.000345 1.07 61.47 99. D(H 19,C 6,C 3,H 15) -60.08 -0.000516 0.80 -59.28 100. D(H 21,C 7,C 6,H 19) -62.53 -0.001354 1.26 -61.27 101. D(H 21,C 7,C 6,C 3) 60.46 0.001038 0.31 60.77 102. D(C 8,C 7,C 6,H 20) 0.57 -0.000617 1.25 1.82 103. D(C 8,C 7,C 6,H 19) 116.30 -0.001364 1.54 117.84 104. D(C 8,C 7,C 6,C 3) -120.72 0.001029 0.59 -120.13 105. D(H 23,C 8,C 7,H 21) 179.42 -0.000191 0.41 179.83 106. D(H 23,C 8,C 7,C 6) 0.62 -0.000180 0.12 0.75 107. D(H 22,C 8,C 7,H 21) -0.60 -0.000375 0.68 0.08 108. D(H 22,C 8,C 7,C 6) -179.39 -0.000364 0.39 -179.00 109. D(H 25,C 9,C 0,H 10) 179.91 0.000009 -0.00 179.90 110. D(H 25,C 9,C 0,C 1) -0.01 0.000123 -0.16 -0.17 111. D(H 24,C 9,C 0,H 10) -0.09 -0.000005 0.01 -0.08 112. D(H 24,C 9,C 0,C 1) 179.99 0.000109 -0.14 179.84 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.542 %) Internal coordinates : 0.000 s ( 0.722 %) B/P matrices and projection : 0.001 s (39.922 %) Hessian update/contruction : 0.000 s ( 9.116 %) Making the step : 0.001 s (31.258 %) Converting the step to Cartesian: 0.000 s ( 2.918 %) Storing new data : 0.000 s ( 0.782 %) Checking convergence : 0.000 s ( 0.963 %) Final printing : 0.000 s (13.748 %) Total time : 0.003 s Time for energy+gradient : 6.544 s Time for complete geometry iter : 7.100 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.090821 -0.556913 -0.045261 C 1.704782 -0.923787 0.419865 C 0.623442 0.136891 0.217543 C -0.776397 -0.295666 0.708355 C -1.281735 -1.526210 0.001889 C -1.589027 -2.682928 0.622877 C -1.786225 0.889177 0.579477 C -2.005931 1.393419 -0.821002 C -1.758957 2.650997 -1.229302 C 3.472237 0.613377 -0.590165 H 3.856674 -1.345433 0.085670 H 1.768041 -1.173563 1.506486 H 1.402987 -1.875697 -0.071276 H 0.574494 0.410828 -0.859189 H 0.892438 1.070123 0.759263 H -0.695542 -0.544530 1.789796 H -1.410499 -1.491906 -1.096311 H -1.964400 -3.560339 0.073009 H -1.470494 -2.770018 1.717155 H -2.765682 0.568664 0.999587 H -1.423592 1.723099 1.218962 H -2.413603 0.666591 -1.548525 H -1.949004 2.984795 -2.262209 H -1.354544 3.403887 -0.529611 H 4.510100 0.802949 -0.902449 H 2.749620 1.432190 -0.744632 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.840805 -1.052413 -0.085531 1 C 6.0000 0 12.011 3.221570 -1.745704 0.793430 2 C 6.0000 0 12.011 1.178135 0.258686 0.411097 3 C 6.0000 0 12.011 -1.467178 -0.558728 1.338597 4 C 6.0000 0 12.011 -2.422127 -2.884118 0.003569 5 C 6.0000 0 12.011 -3.002826 -5.070000 1.177067 6 C 6.0000 0 12.011 -3.375476 1.680301 1.095053 7 C 6.0000 0 12.011 -3.790660 2.633181 -1.551469 8 C 6.0000 0 12.011 -3.323948 5.009659 -2.323045 9 C 6.0000 0 12.011 6.561577 1.159114 -1.115250 10 H 1.0000 0 1.008 7.288057 -2.542501 0.161893 11 H 1.0000 0 1.008 3.341114 -2.217713 2.846847 12 H 1.0000 0 1.008 2.651261 -3.544553 -0.134692 13 H 1.0000 0 1.008 1.085635 0.776352 -1.623633 14 H 1.0000 0 1.008 1.686464 2.022240 1.434799 15 H 1.0000 0 1.008 -1.314384 -1.029012 3.382224 16 H 1.0000 0 1.008 -2.665457 -2.819293 -2.071727 17 H 1.0000 0 1.008 -3.712179 -6.728065 0.137967 18 H 1.0000 0 1.008 -2.778831 -5.234575 3.244953 19 H 1.0000 0 1.008 -5.226381 1.074619 1.888945 20 H 1.0000 0 1.008 -2.690200 3.256185 2.303505 21 H 1.0000 0 1.008 -4.561048 1.259674 -2.926289 22 H 1.0000 0 1.008 -3.683084 5.640446 -4.274956 23 H 1.0000 0 1.008 -2.559718 6.432415 -1.000819 24 H 1.0000 0 1.008 8.522854 1.517354 -1.705382 25 H 1.0000 0 1.008 5.196028 2.706447 -1.407151 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507330225259 0.00000000 0.00000000 C 2 1 0 1.528157561192 116.16001850 0.00000000 C 3 2 1 1.545170412965 113.87214063 179.81784890 C 4 3 2 1.506219841732 112.56089554 300.04584995 C 5 4 3 1.348352060464 124.14641802 119.60452985 C 4 3 2 1.562118656341 110.31058538 175.00481206 C 7 4 3 1.504617362203 115.17456287 61.51129930 C 8 7 4 1.345067615984 124.68498107 239.88128065 C 1 2 3 1.346096393628 126.66009548 1.52433677 H 1 2 3 1.106995161578 115.23251075 181.44755518 H 2 1 3 1.116752438739 107.61385759 237.66601961 H 2 1 3 1.112848670283 108.74623897 124.79934425 H 3 2 1 1.112111149739 109.28687963 56.80234999 H 3 2 1 1.112088880136 110.29218107 300.65647922 H 4 3 2 1.112648074703 107.78902826 58.18809098 H 5 4 3 1.106254756737 118.64197018 299.77419078 H 6 5 4 1.101412219877 122.08311989 179.47825028 H 6 5 4 1.104119286390 119.97675319 359.72121952 H 7 4 3 1.112904240218 108.62347718 183.56940806 H 7 4 3 1.111696760883 108.09767707 298.88569182 H 8 7 4 1.106239750989 116.47190613 60.78019648 H 9 8 7 1.102014252198 122.41507736 180.99789087 H 9 8 7 1.104518994599 120.81324923 0.74725245 H 10 1 2 1.100281550934 122.13794646 179.84286028 H 10 1 2 1.102946816817 121.09631773 359.82585174 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.848441319121 0.00000000 0.00000000 C 2 1 0 2.887799280134 116.16001850 0.00000000 C 3 2 1 2.919948910743 113.87214063 179.81784890 C 4 3 2 2.846342998351 112.56089554 300.04584995 C 5 4 3 2.548016126386 124.14641802 119.60452985 C 4 3 2 2.951976449174 110.31058538 175.00481206 C 7 4 3 2.843314750907 115.17456287 61.51129930 C 8 7 4 2.541809425817 124.68498107 239.88128065 C 1 2 3 2.543753533817 126.66009548 1.52433677 H 1 2 3 2.091917686959 115.23251075 181.44755518 H 2 1 3 2.110356268606 107.61385759 237.66601961 H 2 1 3 2.102979215334 108.74623897 124.79934425 H 3 2 1 2.101585503486 109.28687963 56.80234999 H 3 2 1 2.101543420036 110.29218107 300.65647922 H 4 3 2 2.102600144623 107.78902826 58.18809098 H 5 4 3 2.090518524580 118.64197018 299.77419078 H 6 5 4 2.081367456123 122.08311989 179.47825028 H 6 5 4 2.086483070458 119.97675319 359.72121952 H 7 4 3 2.103084227291 108.62347718 183.56940806 H 7 4 3 2.100802422036 108.09767707 298.88569182 H 8 7 4 2.090490167827 116.47190613 60.78019648 H 9 8 7 2.082505132333 122.41507736 180.99789087 H 9 8 7 2.087238409506 120.81324923 0.74725245 H 10 1 2 2.079230801472 122.13794646 179.84286028 H 10 1 2 2.084267424064 121.09631773 359.82585174 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5222 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12802 la=0 lb=0: 1780 shell pairs la=1 lb=0: 1990 shell pairs la=1 lb=1: 579 shell pairs la=2 lb=0: 535 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.26 MB left = 4085.74 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.610862537281 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.015e-03 Time for diagonalization ... 0.009 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 ... 0.012 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 ... 111130 Total number of batches ... 1748 Average number of points per batch ... 63 Average number of grid points per atom ... 4274 Grids setup in 0.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 13.2 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 -389.7947362399643225 0.00e+00 4.28e-04 2.58e-03 1.05e-02 0.700 0.2 2 -389.7951515201393704 -4.15e-04 3.98e-04 2.48e-03 8.22e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.7954707996244679 -3.19e-04 3.11e-04 1.96e-03 6.04e-03 0.700 0.2 4 -389.7956971288809882 -2.26e-04 7.65e-04 4.80e-03 4.33e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.7962287507468773 -5.32e-04 3.07e-05 1.97e-04 1.36e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.7962291456958610 -3.95e-07 2.75e-05 2.10e-04 3.66e-05 0.2 7 -389.7962291188216568 2.69e-08 1.57e-05 1.60e-04 6.42e-05 0.1 8 -389.7962292621077722 -1.43e-07 1.32e-05 1.61e-04 4.25e-05 0.1 9 -389.7962292112008527 5.09e-08 8.87e-06 9.88e-05 5.92e-05 0.1 10 -389.7962292834708933 -7.23e-08 1.73e-06 1.11e-05 1.54e-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 : -389.79622928189008 Eh -10606.89464 eV Components: Nuclear Repulsion : 498.61086253728081 Eh 13567.89135 eV Electronic Energy : -888.40709181917089 Eh -24174.78599 eV One Electron Energy: -1512.56560709275141 Eh -41159.00265 eV Two Electron Energy: 624.15851527358052 Eh 16984.21666 eV Virial components: Potential Energy : -774.69081446991640 Eh -21080.40877 eV Kinetic Energy : 384.89458518802638 Eh 10473.51413 eV Virial Ratio : 2.01273503001210 DFT components: N(Alpha) : 38.000077958497 electrons N(Beta) : 38.000077958497 electrons N(Total) : 76.000155916993 electrons E(X) : -56.950949654234 Eh E(C) : -2.469698499378 Eh E(XC) : -59.420648153612 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.2270e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1101e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7296e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3607e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5429e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.9435e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023825102 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.820054383906 ------------------------- -------------------- ************************************************************ * 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 ( 0.2 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000375761 -0.000079203 -0.000023897 2 C : 0.000368509 -0.000160121 0.000094125 3 C : 0.000235575 0.000067038 0.000088396 4 C : -0.000131649 -0.000050311 0.000221659 5 C : -0.000250126 -0.000416984 -0.000041819 6 C : -0.000277985 -0.000567806 0.000083638 7 C : -0.000281657 0.000246091 0.000193928 8 C : -0.000329870 0.000323988 -0.000212354 9 C : -0.000187994 0.000455242 -0.000261880 10 C : 0.000371601 0.000169219 -0.000138043 11 H : 0.000073778 -0.000023598 -0.000006676 12 H : 0.000116306 -0.000033960 0.000066122 13 H : 0.000114501 -0.000057488 -0.000014146 14 H : 0.000068906 -0.000013084 -0.000032978 15 H : 0.000077380 0.000036335 0.000078770 16 H : -0.000037865 -0.000013307 0.000082887 17 H : -0.000070332 -0.000136651 -0.000065416 18 H : -0.000042570 -0.000094663 -0.000003365 19 H : -0.000064100 -0.000125857 0.000044052 20 H : -0.000104983 0.000054220 0.000056109 21 H : -0.000069743 0.000082868 0.000062196 22 H : -0.000093886 0.000077952 -0.000093508 23 H : -0.000017057 0.000064273 -0.000058557 24 H : -0.000032935 0.000113006 -0.000048838 25 H : 0.000064890 0.000030415 -0.000027832 26 H : 0.000125546 0.000052389 -0.000042570 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 ... 0.0015067424 RMS gradient ... 0.0001706050 MAX gradient ... 0.0005678059 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001051128 -0.000511456 0.001007322 2 C : -0.002618595 -0.003012990 -0.002713564 3 C : 0.000691514 0.001842100 0.000821732 4 C : 0.001482256 -0.003299799 0.005164695 5 C : 0.001447512 0.008039818 -0.002262220 6 C : -0.001175951 -0.004469349 0.000141625 7 C : -0.001243569 0.000276247 -0.000926041 8 C : -0.000288664 -0.000352244 -0.000585659 9 C : -0.000758412 -0.000376691 -0.000388610 10 C : 0.003711809 -0.000226911 -0.000660481 11 H : 0.000855449 -0.000025625 -0.000353383 12 H : 0.000472478 0.001834946 0.000717306 13 H : 0.000544540 0.000366147 -0.000265082 14 H : 0.001236930 -0.000487538 -0.000288955 15 H : -0.001525323 0.000061218 0.000804444 16 H : 0.000817176 -0.000328688 -0.000189727 17 H : -0.001496161 -0.003574578 -0.000003505 18 H : -0.000171416 -0.000028395 -0.000516379 19 H : 0.000713654 0.001938319 0.000347093 20 H : -0.000690448 0.001438951 -0.000505143 21 H : 0.000351847 -0.000266400 0.000377879 22 H : -0.000027991 -0.000431847 -0.000216026 23 H : 0.000185546 0.000861987 -0.000277507 24 H : 0.000232985 0.000180834 0.000518746 25 H : -0.000413526 0.000837159 -0.000209434 26 H : -0.001282509 -0.000285214 0.000460873 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002152135 -0.0001246171 -0.0000217272 Norm of the Cartesian gradient ... 0.0148196513 RMS gradient ... 0.0016779951 MAX gradient ... 0.0080398181 ------- TIMINGS ------- Total SCF gradient time .... 1.279 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.069 sec ( 5.4%) RI-J Coulomb gradient .... 0.249 sec ( 19.4%) XC gradient .... 0.921 sec ( 72.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.820054384 Eh Current gradient norm .... 0.014819651 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 .... 0.989808959 Lowest eigenvalues of augmented Hessian: -0.000918360 0.011902746 0.012401264 0.013308775 0.013849086 Length of the computed step .... 0.143867791 The final length of the internal step .... 0.143867791 Converting the step to Cartesian space: Initial RMS(Int)= 0.0135942285 Transforming coordinates: Iter 0: RMS(Cart)= 0.0407772648 RMS(Int)= 0.0136393756 done Storing new coordinates .... done The predicted energy change is .... -0.000468684 Previously predicted energy change .... -0.001108782 Actually observed energy change .... -0.001516115 Ratio of predicted to observed change .... 1.367370367 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0015161152 0.0000050000 NO RMS gradient 0.0010630136 0.0001000000 NO MAX gradient 0.0054941630 0.0003000000 NO RMS step 0.0135942285 0.0020000000 NO MAX step 0.0427587232 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0047 Max(Angles) 1.87 Max(Dihed) 2.45 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) 1.5073 0.001548 -0.0019 1.5054 2. B(C 2,C 1) 1.5282 0.000596 0.0001 1.5283 3. B(C 3,C 2) 1.5452 0.000892 -0.0001 1.5451 4. B(C 4,C 3) 1.5062 -0.000247 0.0031 1.5093 5. B(C 5,C 4) 1.3484 0.002326 -0.0029 1.3455 6. B(C 6,C 3) 1.5621 0.002624 -0.0047 1.5574 7. B(C 7,C 6) 1.5046 0.000928 -0.0013 1.5033 8. B(C 8,C 7) 1.3451 0.000605 0.0004 1.3454 9. B(C 9,C 0) 1.3461 0.001022 0.0009 1.3470 10. B(H 10,C 0) 1.1070 0.000568 -0.0001 1.1069 11. B(H 11,C 1) 1.1168 0.000313 -0.0006 1.1162 12. B(H 12,C 1) 1.1128 -0.000343 0.0014 1.1142 13. B(H 13,C 2) 1.1121 0.000105 0.0003 1.1125 14. B(H 14,C 2) 1.1121 0.000074 0.0004 1.1125 15. B(H 15,C 3) 1.1126 -0.000051 0.0013 1.1139 16. B(H 16,C 4) 1.1063 0.000068 0.0009 1.1072 17. B(H 17,C 5) 1.1014 0.000340 0.0002 1.1016 18. B(H 18,C 5) 1.1041 0.000266 0.0000 1.1041 19. B(H 19,C 6) 1.1129 0.000003 0.0000 1.1129 20. B(H 20,C 6) 1.1117 0.000133 -0.0005 1.1112 21. B(H 21,C 7) 1.1062 0.000434 0.0007 1.1069 22. B(H 22,C 8) 1.1020 0.000486 -0.0002 1.1018 23. B(H 23,C 8) 1.1045 0.000540 -0.0001 1.1044 24. B(H 24,C 9) 1.1003 -0.000186 0.0004 1.1007 25. B(H 25,C 9) 1.1029 0.000565 -0.0002 1.1028 26. A(C 1,C 0,C 9) 126.66 -0.000506 0.26 126.92 27. A(C 9,C 0,H 10) 118.11 -0.000496 0.14 118.25 28. A(C 1,C 0,H 10) 115.23 0.001003 -0.41 114.82 29. A(C 0,C 1,C 2) 116.16 0.000692 0.08 116.24 30. A(C 2,C 1,H 12) 110.08 0.000410 -0.53 109.55 31. A(C 0,C 1,H 12) 108.75 -0.000475 -0.02 108.72 32. A(C 0,C 1,H 11) 107.61 -0.000625 0.51 108.12 33. A(C 2,C 1,H 11) 108.91 -0.000877 0.68 109.59 34. A(H 11,C 1,H 12) 104.68 0.000885 -0.76 103.93 35. A(H 13,C 2,H 14) 106.00 0.000881 -0.38 105.62 36. A(C 1,C 2,C 3) 113.87 0.000295 -0.01 113.86 37. A(C 3,C 2,H 13) 109.67 0.001022 -0.55 109.12 38. A(C 1,C 2,H 13) 109.29 -0.001401 0.75 110.04 39. A(C 1,C 2,H 14) 110.29 0.001582 -0.74 109.55 40. A(C 3,C 2,H 14) 107.42 -0.002316 0.89 108.30 41. A(C 2,C 3,C 4) 112.56 0.001615 -0.59 111.97 42. A(C 4,C 3,C 6) 111.35 -0.001112 0.78 112.13 43. A(C 6,C 3,H 15) 107.27 0.001216 -0.70 106.57 44. A(C 4,C 3,H 15) 107.31 -0.000241 -0.20 107.11 45. A(C 2,C 3,H 15) 107.79 -0.000626 0.09 107.88 46. A(C 2,C 3,C 6) 110.31 -0.000825 0.56 110.87 47. A(C 5,C 4,H 16) 117.21 -0.002584 0.88 118.09 48. A(C 3,C 4,H 16) 118.64 0.005494 -1.87 116.78 49. A(C 3,C 4,C 5) 124.15 -0.002911 0.99 125.14 50. A(H 17,C 5,H 18) 117.94 0.001735 -0.66 117.28 51. A(C 4,C 5,H 18) 119.98 -0.002595 0.89 120.87 52. A(C 4,C 5,H 17) 122.08 0.000860 -0.23 121.85 53. A(C 7,C 6,H 19) 108.62 -0.001193 0.43 109.06 54. A(C 3,C 6,H 19) 108.62 0.001297 -0.88 107.74 55. A(C 3,C 6,C 7) 115.17 0.000534 0.01 115.18 56. A(H 19,C 6,H 20) 106.62 -0.000233 0.17 106.79 57. A(C 7,C 6,H 20) 109.37 0.000399 -0.15 109.22 58. A(C 3,C 6,H 20) 108.10 -0.000847 0.43 108.53 59. A(C 8,C 7,H 21) 118.84 0.000771 -0.24 118.60 60. A(C 6,C 7,H 21) 116.47 0.000460 -0.17 116.31 61. A(C 6,C 7,C 8) 124.68 -0.001233 0.41 125.09 62. A(H 22,C 8,H 23) 116.77 -0.000366 0.13 116.90 63. A(C 7,C 8,H 23) 120.81 -0.000908 0.29 121.10 64. A(C 7,C 8,H 22) 122.42 0.001273 -0.41 122.00 65. A(H 24,C 9,H 25) 116.77 0.000232 -0.13 116.64 66. A(C 0,C 9,H 25) 121.10 -0.002419 0.83 121.92 67. A(C 0,C 9,H 24) 122.14 0.002186 -0.70 121.44 68. D(H 11,C 1,C 0,H 10) 59.11 0.000724 -1.58 57.53 69. D(H 11,C 1,C 0,C 9) -120.81 0.000693 -1.52 -122.33 70. D(C 2,C 1,C 0,C 9) 1.52 -0.000469 -0.22 1.31 71. D(C 2,C 1,C 0,H 10) -178.55 -0.000438 -0.28 -178.83 72. D(H 12,C 1,C 0,C 9) 126.32 0.000209 -0.89 125.43 73. D(C 3,C 2,C 1,H 11) -58.54 -0.000462 1.28 -57.26 74. D(C 3,C 2,C 1,C 0) 179.82 0.000565 0.05 179.87 75. D(H 13,C 2,C 1,H 11) 178.45 -0.000942 1.43 179.88 76. D(H 13,C 2,C 1,C 0) 56.80 0.000086 0.20 57.01 77. D(H 13,C 2,C 1,H 12) -67.31 -0.000151 0.63 -66.68 78. D(C 3,C 2,C 1,H 12) 55.71 0.000329 0.47 56.18 79. D(C 4,C 3,C 2,H 14) 177.61 -0.000292 -1.10 176.51 80. D(C 4,C 3,C 2,C 1) -59.95 0.000239 -1.42 -61.37 81. D(C 6,C 3,C 2,C 1) 175.00 0.001132 -2.45 172.55 82. D(C 4,C 3,C 2,H 13) 62.85 -0.000604 -0.86 61.99 83. D(C 6,C 3,C 2,H 14) 52.57 0.000601 -2.14 50.44 84. D(C 6,C 3,C 2,H 13) -62.19 0.000288 -1.90 -64.09 85. D(H 16,C 4,C 3,C 6) 64.24 -0.000643 1.78 66.03 86. D(H 16,C 4,C 3,C 2) -60.23 0.000081 0.87 -59.36 87. D(C 5,C 4,C 3,H 15) 1.18 0.000086 0.98 2.16 88. D(C 5,C 4,C 3,C 6) -115.93 -0.000625 1.50 -114.42 89. D(C 5,C 4,C 3,C 2) 119.60 0.000099 0.58 120.19 90. D(H 18,C 5,C 4,H 16) 179.55 0.000007 -0.13 179.42 91. D(H 18,C 5,C 4,C 3) -0.28 -0.000023 0.13 -0.15 92. D(H 17,C 5,C 4,H 16) -0.69 -0.000062 0.04 -0.65 93. D(H 17,C 5,C 4,C 3) 179.48 -0.000092 0.30 179.78 94. D(H 19,C 6,C 3,C 2) -176.43 0.000196 0.77 -175.66 95. D(C 7,C 6,C 3,H 15) 178.65 -0.000105 0.89 179.55 96. D(C 7,C 6,C 3,C 4) -64.22 -0.000279 0.67 -63.54 97. D(H 19,C 6,C 3,C 4) 57.84 -0.000471 0.57 58.41 98. D(C 7,C 6,C 3,C 2) 61.51 0.000388 0.87 62.38 99. D(H 19,C 6,C 3,H 15) -59.29 -0.000297 0.79 -58.50 100. D(H 21,C 7,C 6,H 19) -61.28 -0.000758 1.71 -59.57 101. D(H 21,C 7,C 6,C 3) 60.78 0.000390 0.90 61.68 102. D(C 8,C 7,C 6,H 20) 1.82 -0.000158 1.69 3.51 103. D(C 8,C 7,C 6,H 19) 117.82 -0.000880 2.06 119.88 104. D(C 8,C 7,C 6,C 3) -120.12 0.000268 1.24 -118.88 105. D(H 23,C 8,C 7,H 21) 179.83 -0.000031 0.15 179.98 106. D(H 23,C 8,C 7,C 6) 0.75 0.000097 -0.20 0.54 107. D(H 22,C 8,C 7,H 21) 0.08 -0.000075 0.29 0.37 108. D(H 22,C 8,C 7,C 6) -179.00 0.000053 -0.07 -179.07 109. D(H 25,C 9,C 0,H 10) 179.90 0.000029 -0.07 179.84 110. D(H 25,C 9,C 0,C 1) -0.17 0.000062 -0.13 -0.31 111. D(H 24,C 9,C 0,H 10) -0.08 -0.000034 0.05 -0.02 112. D(H 24,C 9,C 0,C 1) 179.84 -0.000002 -0.01 179.83 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.643 %) Internal coordinates : 0.000 s ( 0.704 %) B/P matrices and projection : 0.001 s (39.204 %) Hessian update/contruction : 0.000 s ( 8.576 %) Making the step : 0.001 s (31.302 %) Converting the step to Cartesian: 0.000 s ( 3.032 %) Storing new data : 0.000 s ( 0.827 %) Checking convergence : 0.000 s ( 1.011 %) Final printing : 0.000 s (14.671 %) Total time : 0.003 s Time for energy+gradient : 7.052 s Time for complete geometry iter : 7.667 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.096501 -0.552602 -0.021711 C 1.710643 -0.911121 0.444287 C 0.625124 0.137671 0.204730 C -0.775115 -0.287659 0.700501 C -1.272223 -1.524945 -0.006652 C -1.592755 -2.684785 0.595287 C -1.783998 0.894102 0.594926 C -2.032795 1.400148 -0.798626 C -1.775053 2.649849 -1.225201 C 3.482096 0.600013 -0.602458 H 3.860072 -1.336489 0.144723 H 1.762547 -1.153902 1.532480 H 1.411142 -1.873243 -0.031275 H 0.568212 0.386929 -0.877942 H 0.903890 1.085488 0.716122 H -0.692873 -0.539443 1.782481 H -1.370549 -1.464517 -1.107819 H -1.954553 -3.555125 0.025090 H -1.502760 -2.798825 1.689810 H -2.748298 0.557272 1.036826 H -1.415791 1.730245 1.227414 H -2.470512 0.676253 -1.512546 H -1.991900 2.971152 -2.256591 H -1.338949 3.405275 -0.547808 H 4.526382 0.768179 -0.906857 H 2.771517 1.420079 -0.799190 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.851538 -1.044266 -0.041029 1 C 6.0000 0 12.011 3.232647 -1.721770 0.839580 2 C 6.0000 0 12.011 1.181313 0.260160 0.386884 3 C 6.0000 0 12.011 -1.464754 -0.543597 1.323754 4 C 6.0000 0 12.011 -2.404153 -2.881729 -0.012570 5 C 6.0000 0 12.011 -3.009871 -5.073508 1.124929 6 C 6.0000 0 12.011 -3.371267 1.689608 1.124247 7 C 6.0000 0 12.011 -3.841425 2.645896 -1.509185 8 C 6.0000 0 12.011 -3.354365 5.007489 -2.315294 9 C 6.0000 0 12.011 6.580207 1.133861 -1.138480 10 H 1.0000 0 1.008 7.294479 -2.525598 0.273487 11 H 1.0000 0 1.008 3.330731 -2.180560 2.895967 12 H 1.0000 0 1.008 2.666671 -3.539917 -0.059101 13 H 1.0000 0 1.008 1.073766 0.731190 -1.659070 14 H 1.0000 0 1.008 1.708105 2.051275 1.353275 15 H 1.0000 0 1.008 -1.309341 -1.019400 3.368401 16 H 1.0000 0 1.008 -2.589963 -2.767535 -2.093474 17 H 1.0000 0 1.008 -3.693569 -6.718213 0.047414 18 H 1.0000 0 1.008 -2.839804 -5.289014 3.193278 19 H 1.0000 0 1.008 -5.193530 1.053092 1.959317 20 H 1.0000 0 1.008 -2.675456 3.269689 2.319477 21 H 1.0000 0 1.008 -4.668592 1.277933 -2.858298 22 H 1.0000 0 1.008 -3.764146 5.614664 -4.264339 23 H 1.0000 0 1.008 -2.530247 6.435037 -1.035207 24 H 1.0000 0 1.008 8.553623 1.451648 -1.713711 25 H 1.0000 0 1.008 5.237408 2.683560 -1.510250 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505420681175 0.00000000 0.00000000 C 2 1 0 1.528300761764 116.22613070 0.00000000 C 3 2 1 1.545109128159 113.85860706 179.86423090 C 4 3 2 1.509323340214 111.95050483 298.62549007 C 5 4 3 1.345473372160 125.13572785 120.20545780 C 4 3 2 1.557417836358 110.88089952 172.56174288 C 7 4 3 1.503320012338 115.18053719 62.39744095 C 8 7 4 1.345417628871 125.09075760 241.12197019 C 1 2 3 1.347023526460 126.92428165 1.31307170 H 1 2 3 1.106896775503 114.82472339 181.17413773 H 2 1 3 1.116154485658 108.10652808 236.35004903 H 2 1 3 1.114243772269 108.72152119 124.12160494 H 3 2 1 1.112451503299 110.03840035 57.00385888 H 3 2 1 1.112470064758 109.55060679 301.30019548 H 4 3 2 1.113930324166 107.87699455 56.21775637 H 5 4 3 1.107198535324 116.77439733 300.64274857 H 6 5 4 1.101596239826 121.85289838 179.78364328 H 6 5 4 1.104121801536 120.87116387 359.86079731 H 7 4 3 1.112926184875 107.74104595 184.35381426 H 7 4 3 1.111194684742 108.52595542 299.63403482 H 8 7 4 1.106933821341 116.30610846 61.67621559 H 9 8 7 1.101827844387 122.00204704 180.93130631 H 9 8 7 1.104407386958 121.09949999 0.54452069 H 10 1 2 1.100669184592 121.43703747 179.83259932 H 10 1 2 1.102784501868 121.92241148 359.69373843 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.844832803762 0.00000000 0.00000000 C 2 1 0 2.888069889998 116.22613070 0.00000000 C 3 2 1 2.919833099241 113.85860706 179.86423090 C 4 3 2 2.852207760540 111.95050483 298.62549007 C 5 4 3 2.542576193866 125.13572785 120.20545780 C 4 3 2 2.943093186800 110.88089952 172.56174288 C 7 4 3 2.840863114962 115.18053719 62.39744095 C 8 7 4 2.542470854316 125.09075760 241.12197019 C 1 2 3 2.545505560959 126.92428165 1.31307170 H 1 2 3 2.091731764221 114.82472339 181.17413773 H 2 1 3 2.109226301041 108.10652808 236.35004903 H 2 1 3 2.105615576017 108.72152119 124.12160494 H 3 2 1 2.102228678504 110.03840035 57.00385888 H 3 2 1 2.102263754578 109.55060679 301.30019548 H 4 3 2 2.105023244943 107.87699455 56.21775637 H 5 4 3 2.092302007641 116.77439733 300.64274857 H 6 5 4 2.081715203429 121.85289838 179.78364328 H 6 5 4 2.086487823395 120.87116387 359.86079731 H 7 4 3 2.103125696684 107.74104595 184.35381426 H 7 4 3 2.099853635631 108.52595542 299.63403482 H 8 7 4 2.091801770710 116.30610846 61.67621559 H 9 8 7 2.082152872620 122.00204704 180.93130631 H 9 8 7 2.087027501631 121.09949999 0.54452069 H 10 1 2 2.079963322926 121.43703747 179.83259932 H 10 1 2 2.083960693263 121.92241148 359.69373843 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5215 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12804 la=0 lb=0: 1780 shell pairs la=1 lb=0: 1990 shell pairs la=1 lb=1: 576 shell pairs la=2 lb=0: 531 shell pairs la=2 lb=1: 294 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.25 MB left = 4085.75 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.290133924651 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.032e-03 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 ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 111150 Total number of batches ... 1751 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 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: 29.0 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: 13.2 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 -389.7949734915318913 0.00e+00 4.20e-04 3.18e-03 1.46e-02 0.700 0.2 2 -389.7954774018037369 -5.04e-04 4.00e-04 3.06e-03 1.15e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.7958712336306917 -3.94e-04 3.17e-04 2.41e-03 8.46e-03 0.700 0.2 4 -389.7961521138906846 -2.81e-04 7.87e-04 5.92e-03 6.07e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.7968108505218652 -6.59e-04 2.88e-05 1.60e-04 1.84e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.7968113763297424 -5.26e-07 2.46e-05 1.43e-04 4.79e-05 0.2 7 -389.7968114511535305 -7.48e-08 1.58e-05 1.41e-04 5.67e-05 0.2 8 -389.7968114620867937 -1.09e-08 1.15e-05 1.12e-04 6.62e-05 0.2 9 -389.7968115024696090 -4.04e-08 7.52e-06 7.16e-05 1.97e-05 0.2 10 -389.7968115068131283 -4.34e-09 4.60e-06 3.03e-05 7.13e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79681151958005 Eh -10606.91049 eV Components: Nuclear Repulsion : 498.29013392465060 Eh 13559.16388 eV Electronic Energy : -888.08694544423065 Eh -24166.07437 eV One Electron Energy: -1511.91878967942648 Eh -41141.40186 eV Two Electron Energy: 623.83184423519583 Eh 16975.32749 eV Virial components: Potential Energy : -774.69209358157593 Eh -21080.44358 eV Kinetic Energy : 384.89528206199589 Eh 10473.53309 eV Virial Ratio : 2.01273470911705 DFT components: N(Alpha) : 38.000095139836 electrons N(Beta) : 38.000095139836 electrons N(Total) : 76.000190279672 electrons E(X) : -56.951220043178 Eh E(C) : -2.469545284872 Eh E(XC) : -59.420765328050 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.3435e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0292e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.6047e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8377e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.1339e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.1326e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023792877 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.820604396461 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000375953 -0.000078008 -0.000018814 2 C : 0.000364960 -0.000157791 0.000101672 3 C : 0.000234410 0.000064343 0.000081726 4 C : -0.000129544 -0.000049002 0.000218566 5 C : -0.000245043 -0.000417422 -0.000046647 6 C : -0.000277503 -0.000570486 0.000075598 7 C : -0.000280256 0.000245618 0.000199565 8 C : -0.000333752 0.000324797 -0.000205235 9 C : -0.000189854 0.000455468 -0.000262073 10 C : 0.000371911 0.000166447 -0.000141663 11 H : 0.000073941 -0.000023490 -0.000005126 12 H : 0.000115509 -0.000033081 0.000069199 13 H : 0.000114353 -0.000056172 -0.000010983 14 H : 0.000068580 -0.000014036 -0.000035380 15 H : 0.000079227 0.000036233 0.000075520 16 H : -0.000037363 -0.000012344 0.000081966 17 H : -0.000068430 -0.000135912 -0.000066259 18 H : -0.000042453 -0.000094613 -0.000004482 19 H : -0.000063357 -0.000125532 0.000042186 20 H : -0.000104049 0.000054460 0.000058589 21 H : -0.000069408 0.000082843 0.000063107 22 H : -0.000095329 0.000078539 -0.000090651 23 H : -0.000017582 0.000063858 -0.000058549 24 H : -0.000033070 0.000113410 -0.000049291 25 H : 0.000064601 0.000029506 -0.000028143 26 H : 0.000123548 0.000052367 -0.000044398 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 ... 0.0015050326 RMS gradient ... 0.0001704114 MAX gradient ... 0.0005704859 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000820164 -0.001177163 0.000638045 2 C : -0.000242288 -0.000772936 0.000522689 3 C : 0.000381193 0.000322256 -0.000394592 4 C : -0.001091514 0.000017270 0.000236180 5 C : 0.000469593 0.001109653 0.000440251 6 C : -0.000342337 -0.001431309 -0.000570462 7 C : 0.000125074 0.000304299 0.000190772 8 C : 0.000286606 0.000103265 0.000595931 9 C : -0.000439343 0.000260815 -0.000549381 10 C : 0.002188459 0.001138792 -0.000719662 11 H : 0.000311102 -0.000450456 -0.000053839 12 H : 0.000417176 0.000275659 0.000172725 13 H : -0.000187809 0.000113461 -0.000059410 14 H : -0.000040596 0.000270785 -0.000158482 15 H : 0.000133468 -0.000001070 0.000247778 16 H : 0.000173995 -0.000334852 0.000231009 17 H : -0.000623632 -0.001232075 -0.000379464 18 H : -0.000128579 -0.000151227 -0.000218525 19 H : 0.000286340 0.000572238 0.000335641 20 H : -0.000069612 0.000207541 0.000071588 21 H : -0.000167676 0.000132270 -0.000179975 22 H : -0.000070705 -0.000666936 -0.000425824 23 H : -0.000094380 0.000460619 -0.000227644 24 H : 0.000327404 0.000258767 0.000339024 25 H : -0.000185304 0.000382473 -0.000056007 26 H : -0.000596472 0.000287863 -0.000028366 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002766331 -0.0000388773 -0.0000434535 Norm of the Cartesian gradient ... 0.0047497783 RMS gradient ... 0.0005378065 MAX gradient ... 0.0021884591 ------- TIMINGS ------- Total SCF gradient time .... 1.320 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.073 sec ( 5.5%) RI-J Coulomb gradient .... 0.256 sec ( 19.4%) XC gradient .... 0.950 sec ( 71.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.820604396 Eh Current gradient norm .... 0.004749778 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 .... 0.996920657 Lowest eigenvalues of augmented Hessian: -0.000137032 0.010815178 0.012210932 0.013211713 0.013594517 Length of the computed step .... 0.078659071 The final length of the internal step .... 0.078659071 Converting the step to Cartesian space: Initial RMS(Int)= 0.0074325835 Transforming coordinates: Iter 0: RMS(Cart)= 0.0205188039 RMS(Int)= 0.5928873509 done Storing new coordinates .... done The predicted energy change is .... -0.000068940 Previously predicted energy change .... -0.000468684 Actually observed energy change .... -0.000550013 Ratio of predicted to observed change .... 1.173525396 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005500126 0.0000050000 NO RMS gradient 0.0004795443 0.0001000000 NO MAX gradient 0.0022995110 0.0003000000 NO RMS step 0.0074325835 0.0020000000 NO MAX step 0.0230581785 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0017 Max(Angles) 0.65 Max(Dihed) 1.32 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) 1.5054 0.000938 -0.0013 1.5041 2. B(C 2,C 1) 1.5283 0.000830 -0.0009 1.5274 3. B(C 3,C 2) 1.5451 0.001305 -0.0016 1.5435 4. B(C 4,C 3) 1.5093 0.001233 -0.0006 1.5087 5. B(C 5,C 4) 1.3455 0.000710 -0.0010 1.3445 6. B(C 6,C 3) 1.5574 0.000886 -0.0017 1.5557 7. B(C 7,C 6) 1.5033 0.000375 -0.0006 1.5028 8. B(C 8,C 7) 1.3454 0.001010 -0.0005 1.3449 9. B(C 9,C 0) 1.3470 0.002300 -0.0012 1.3458 10. B(H 10,C 0) 1.1069 0.000525 -0.0006 1.1063 11. B(H 11,C 1) 1.1162 0.000127 -0.0003 1.1159 12. B(H 12,C 1) 1.1142 -0.000021 0.0004 1.1146 13. B(H 13,C 2) 1.1125 0.000217 -0.0002 1.1123 14. B(H 14,C 2) 1.1125 0.000146 -0.0001 1.1124 15. B(H 15,C 3) 1.1139 0.000313 -0.0001 1.1138 16. B(H 16,C 4) 1.1072 0.000368 -0.0002 1.1070 17. B(H 17,C 5) 1.1016 0.000277 -0.0002 1.1014 18. B(H 18,C 5) 1.1041 0.000293 -0.0003 1.1038 19. B(H 19,C 6) 1.1129 0.000027 -0.0000 1.1129 20. B(H 20,C 6) 1.1112 -0.000058 0.0000 1.1112 21. B(H 21,C 7) 1.1069 0.000737 -0.0007 1.1062 22. B(H 22,C 8) 1.1018 0.000363 -0.0004 1.1014 23. B(H 23,C 8) 1.1044 0.000517 -0.0006 1.1038 24. B(H 24,C 9) 1.1007 -0.000102 0.0002 1.1009 25. B(H 25,C 9) 1.1028 0.000604 -0.0008 1.1020 26. A(C 1,C 0,C 9) 126.92 0.000325 0.01 126.94 27. A(C 9,C 0,H 10) 118.25 -0.000135 0.04 118.29 28. A(C 1,C 0,H 10) 114.82 -0.000190 -0.05 114.77 29. A(C 0,C 1,C 2) 116.23 0.000487 -0.03 116.19 30. A(C 2,C 1,H 12) 109.56 -0.000423 -0.03 109.52 31. A(C 0,C 1,H 12) 108.72 0.000077 -0.04 108.69 32. A(C 0,C 1,H 11) 108.11 -0.000539 0.22 108.33 33. A(C 2,C 1,H 11) 109.58 0.000154 0.08 109.66 34. A(H 11,C 1,H 12) 103.93 0.000217 -0.22 103.71 35. A(H 13,C 2,H 14) 105.62 0.000070 -0.08 105.55 36. A(C 1,C 2,C 3) 113.86 0.000188 -0.03 113.83 37. A(C 3,C 2,H 13) 109.12 -0.000082 -0.13 108.99 38. A(C 1,C 2,H 13) 110.04 0.000109 0.08 110.12 39. A(C 1,C 2,H 14) 109.55 -0.000201 -0.07 109.48 40. A(C 3,C 2,H 14) 108.31 -0.000095 0.22 108.53 41. A(C 2,C 3,C 4) 111.95 0.000506 -0.28 111.67 42. A(C 4,C 3,C 6) 112.14 0.000315 0.01 112.16 43. A(C 6,C 3,H 15) 106.57 0.000281 -0.15 106.42 44. A(C 4,C 3,H 15) 107.10 -0.000510 0.12 107.22 45. A(C 2,C 3,H 15) 107.88 -0.000193 0.13 108.01 46. A(C 2,C 3,C 6) 110.88 -0.000435 0.16 111.04 47. A(C 5,C 4,H 16) 118.09 -0.001301 0.40 118.49 48. A(C 3,C 4,H 16) 116.77 0.001576 -0.65 116.12 49. A(C 3,C 4,C 5) 125.14 -0.000276 0.25 125.38 50. A(H 17,C 5,H 18) 117.28 0.000525 -0.24 117.04 51. A(C 4,C 5,H 18) 120.87 -0.000840 0.33 121.20 52. A(C 4,C 5,H 17) 121.85 0.000316 -0.09 121.76 53. A(C 7,C 6,H 19) 109.06 -0.000174 0.11 109.17 54. A(C 3,C 6,H 19) 107.74 -0.000206 -0.15 107.59 55. A(C 3,C 6,C 7) 115.18 0.000674 -0.10 115.08 56. A(H 19,C 6,H 20) 106.79 -0.000087 0.08 106.87 57. A(C 7,C 6,H 20) 109.22 -0.000422 0.05 109.27 58. A(C 3,C 6,H 20) 108.53 0.000170 0.02 108.55 59. A(C 8,C 7,H 21) 118.60 0.000225 -0.09 118.51 60. A(C 6,C 7,H 21) 116.31 -0.000115 -0.01 116.30 61. A(C 6,C 7,C 8) 125.09 -0.000111 0.10 125.19 62. A(H 22,C 8,H 23) 116.90 -0.000179 0.06 116.96 63. A(C 7,C 8,H 23) 121.10 -0.000356 0.12 121.22 64. A(C 7,C 8,H 22) 122.00 0.000535 -0.18 121.83 65. A(H 24,C 9,H 25) 116.64 -0.000097 -0.01 116.63 66. A(C 0,C 9,H 25) 121.92 -0.000665 0.28 122.20 67. A(C 0,C 9,H 24) 121.44 0.000763 -0.27 121.17 68. D(H 11,C 1,C 0,H 10) 57.52 0.000080 -0.93 56.59 69. D(H 11,C 1,C 0,C 9) -122.34 0.000131 -1.01 -123.34 70. D(C 2,C 1,C 0,C 9) 1.31 0.000250 -0.74 0.57 71. D(C 2,C 1,C 0,H 10) -178.83 0.000199 -0.67 -179.50 72. D(H 12,C 1,C 0,C 9) 125.43 0.000109 -0.84 124.59 73. D(C 3,C 2,C 1,H 11) -57.25 -0.000088 0.40 -56.85 74. D(C 3,C 2,C 1,C 0) 179.86 0.000146 0.06 179.92 75. D(H 13,C 2,C 1,H 11) 179.89 -0.000199 0.52 180.41 76. D(H 13,C 2,C 1,C 0) 57.00 0.000035 0.18 57.18 77. D(H 13,C 2,C 1,H 12) -66.69 -0.000086 0.28 -66.40 78. D(C 3,C 2,C 1,H 12) 56.17 0.000025 0.16 56.34 79. D(C 4,C 3,C 2,H 14) 176.50 0.000366 -0.76 175.75 80. D(C 4,C 3,C 2,C 1) -61.37 0.000165 -0.71 -62.08 81. D(C 6,C 3,C 2,C 1) 172.56 -0.000301 -0.66 171.90 82. D(C 4,C 3,C 2,H 13) 61.99 0.000377 -0.71 61.27 83. D(C 6,C 3,C 2,H 14) 50.44 -0.000100 -0.71 49.72 84. D(C 6,C 3,C 2,H 13) -64.08 -0.000089 -0.67 -64.75 85. D(H 16,C 4,C 3,C 6) 66.01 -0.000165 0.99 67.01 86. D(H 16,C 4,C 3,C 2) -59.36 -0.000229 0.95 -58.41 87. D(C 5,C 4,C 3,H 15) 2.15 0.000018 0.78 2.93 88. D(C 5,C 4,C 3,C 6) -114.42 -0.000185 0.90 -113.52 89. D(C 5,C 4,C 3,C 2) 120.21 -0.000248 0.86 121.06 90. D(H 18,C 5,C 4,H 16) 179.42 -0.000051 0.02 179.44 91. D(H 18,C 5,C 4,C 3) -0.14 -0.000043 0.12 -0.02 92. D(H 17,C 5,C 4,H 16) -0.66 -0.000046 0.02 -0.64 93. D(H 17,C 5,C 4,C 3) 179.78 -0.000038 0.12 179.90 94. D(H 19,C 6,C 3,C 2) -175.65 0.000276 0.24 -175.41 95. D(C 7,C 6,C 3,H 15) 179.55 -0.000094 0.44 179.98 96. D(C 7,C 6,C 3,C 4) -63.56 -0.000368 0.48 -63.08 97. D(H 19,C 6,C 3,C 4) 58.40 -0.000296 0.43 58.83 98. D(C 7,C 6,C 3,C 2) 62.40 0.000204 0.28 62.68 99. D(H 19,C 6,C 3,H 15) -58.50 -0.000022 0.39 -58.11 100. D(H 21,C 7,C 6,H 19) -59.57 -0.000206 1.10 -58.47 101. D(H 21,C 7,C 6,C 3) 61.68 -0.000142 0.92 62.60 102. D(C 8,C 7,C 6,H 20) 3.51 0.000082 1.14 4.65 103. D(C 8,C 7,C 6,H 19) 119.88 -0.000355 1.32 121.20 104. D(C 8,C 7,C 6,C 3) -118.88 -0.000291 1.14 -117.74 105. D(H 23,C 8,C 7,H 21) 179.98 0.000042 -0.07 179.91 106. D(H 23,C 8,C 7,C 6) 0.54 0.000196 -0.29 0.25 107. D(H 22,C 8,C 7,H 21) 0.37 0.000060 -0.07 0.30 108. D(H 22,C 8,C 7,C 6) -179.07 0.000214 -0.29 -179.36 109. D(H 25,C 9,C 0,H 10) 179.84 0.000000 -0.02 179.82 110. D(H 25,C 9,C 0,C 1) -0.31 -0.000053 0.06 -0.25 111. D(H 24,C 9,C 0,H 10) -0.02 -0.000028 0.04 0.02 112. D(H 24,C 9,C 0,C 1) 179.83 -0.000081 0.11 179.95 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.665 %) Internal coordinates : 0.000 s ( 0.760 %) B/P matrices and projection : 0.001 s (41.311 %) Hessian update/contruction : 0.000 s ( 9.212 %) Making the step : 0.001 s (30.421 %) Converting the step to Cartesian: 0.000 s ( 3.197 %) Storing new data : 0.000 s ( 0.823 %) Checking convergence : 0.000 s ( 0.981 %) Final printing : 0.000 s (12.567 %) Total time : 0.003 s Time for energy+gradient : 6.358 s Time for complete geometry iter : 6.915 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.096877 -0.545153 -0.013167 C 1.712806 -0.904655 0.453194 C 0.625453 0.138865 0.204902 C -0.772353 -0.286394 0.702563 C -1.266534 -1.520345 -0.011094 C -1.600969 -2.680423 0.580489 C -1.782872 0.892371 0.604863 C -2.040756 1.396668 -0.787056 C -1.768389 2.639033 -1.224138 C 3.476635 0.598038 -0.613269 H 3.863988 -1.320893 0.170376 H 1.760728 -1.145286 1.541790 H 1.416815 -1.870393 -0.018040 H 0.566047 0.379026 -0.879491 H 0.904395 1.091805 0.706436 H -0.690042 -0.541537 1.783652 H -1.345511 -1.447406 -1.112820 H -1.957453 -3.545720 -0.000272 H -1.530384 -2.805338 1.674896 H -2.742445 0.550849 1.053297 H -1.412080 1.729032 1.235181 H -2.495890 0.676527 -1.492714 H -1.990418 2.953394 -2.256150 H -1.315695 3.393535 -0.557660 H 4.522191 0.762445 -0.916131 H 2.765859 1.411953 -0.829634 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.852249 -1.030190 -0.024881 1 C 6.0000 0 12.011 3.236735 -1.709550 0.856412 2 C 6.0000 0 12.011 1.181934 0.262417 0.387209 3 C 6.0000 0 12.011 -1.459535 -0.541207 1.327651 4 C 6.0000 0 12.011 -2.393402 -2.873036 -0.020965 5 C 6.0000 0 12.011 -3.025393 -5.065266 1.096965 6 C 6.0000 0 12.011 -3.369139 1.686338 1.143025 7 C 6.0000 0 12.011 -3.856470 2.639320 -1.487321 8 C 6.0000 0 12.011 -3.341770 4.987050 -2.313286 9 C 6.0000 0 12.011 6.569888 1.130128 -1.158911 10 H 1.0000 0 1.008 7.301879 -2.496126 0.321964 11 H 1.0000 0 1.008 3.327293 -2.164277 2.913561 12 H 1.0000 0 1.008 2.677392 -3.534530 -0.034091 13 H 1.0000 0 1.008 1.069674 0.716256 -1.661998 14 H 1.0000 0 1.008 1.709058 2.063212 1.334970 15 H 1.0000 0 1.008 -1.303990 -1.023356 3.370613 16 H 1.0000 0 1.008 -2.542648 -2.735201 -2.102926 17 H 1.0000 0 1.008 -3.699050 -6.700439 -0.000514 18 H 1.0000 0 1.008 -2.892006 -5.301320 3.165095 19 H 1.0000 0 1.008 -5.182470 1.040953 1.990442 20 H 1.0000 0 1.008 -2.668445 3.267396 2.334153 21 H 1.0000 0 1.008 -4.716548 1.278450 -2.820821 22 H 1.0000 0 1.008 -3.761346 5.581105 -4.263505 23 H 1.0000 0 1.008 -2.486304 6.412853 -1.053824 24 H 1.0000 0 1.008 8.545702 1.440813 -1.731237 25 H 1.0000 0 1.008 5.226715 2.668204 -1.567781 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504122295038 0.00000000 0.00000000 C 2 1 0 1.527390012192 116.19239401 0.00000000 C 3 2 1 1.543493093635 113.83221244 179.92205643 C 4 3 2 1.508693577367 111.68267459 297.91880833 C 5 4 3 1.344469131070 125.38454786 121.06499383 C 4 3 2 1.555693785988 111.05347429 171.89890740 C 7 4 3 1.502750379494 115.08197087 62.67633592 C 8 7 4 1.344877796259 125.18907775 242.26053792 C 1 2 3 1.345817956249 126.93681552 0.57285553 H 1 2 3 1.106309157797 114.77274101 180.50569239 H 2 1 3 1.115903907068 108.33007175 236.08300503 H 2 1 3 1.114594971873 108.68517043 124.02116306 H 3 2 1 1.112257188096 110.12251747 57.18503870 H 3 2 1 1.112402096205 109.47905538 301.56953596 H 4 3 2 1.113833631546 108.00708048 55.57469500 H 5 4 3 1.106958956462 116.12118731 301.59418724 H 6 5 4 1.101409438916 121.76095671 179.90409266 H 6 5 4 1.103772631182 121.19961565 0.00000000 H 7 4 3 1.112884412761 107.59250879 184.58792323 H 7 4 3 1.111209755917 108.54989412 299.89874661 H 8 7 4 1.106211275160 116.29546409 62.59403466 H 9 8 7 1.101438541205 121.82594929 180.63862989 H 9 8 7 1.103810797970 121.21598284 0.25305171 H 10 1 2 1.100882400388 121.16624257 179.94587770 H 10 1 2 1.102031590886 122.20232280 359.75201885 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842379209548 0.00000000 0.00000000 C 2 1 0 2.886348822730 116.19239401 0.00000000 C 3 2 1 2.916779236569 113.83221244 179.92205643 C 4 3 2 2.851017681230 111.68267459 297.91880833 C 5 4 3 2.540678453233 125.38454786 121.06499383 C 4 3 2 2.939835203760 111.05347429 171.89890740 C 7 4 3 2.839786664890 115.08197087 62.67633592 C 8 7 4 2.541450718521 125.18907775 242.26053792 C 1 2 3 2.543227363424 126.93681552 0.57285553 H 1 2 3 2.090621327685 114.77274101 180.50569239 H 2 1 3 2.108752776131 108.33007175 236.08300503 H 2 1 3 2.106279247086 108.68517043 124.02116306 H 3 2 1 2.101861475986 110.12251747 57.18503870 H 3 2 1 2.102135312627 109.47905538 301.56953596 H 4 3 2 2.104840522372 108.00708048 55.57469500 H 5 4 3 2.091849269204 116.12118731 301.59418724 H 6 5 4 2.081362200866 121.76095671 179.90409266 H 6 5 4 2.085827987051 121.19961565 0.00000000 H 7 4 3 2.103046758828 107.59250879 184.58792323 H 7 4 3 2.099882116024 108.54989412 299.89874661 H 8 7 4 2.090436356307 116.29546409 62.59403466 H 9 8 7 2.081417196224 121.82594929 180.63862989 H 9 8 7 2.085900111828 121.21598284 0.25305171 H 10 1 2 2.080366242388 121.16624257 179.94587770 H 10 1 2 2.082537897703 122.20232280 359.75201885 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5216 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12809 la=0 lb=0: 1779 shell pairs la=1 lb=0: 1991 shell pairs la=1 lb=1: 575 shell pairs la=2 lb=0: 532 shell pairs la=2 lb=1: 295 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.26 MB left = 4085.74 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 498.675646133476 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.028e-03 Time for diagonalization ... 0.005 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 ... 111151 Total number of batches ... 1751 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 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: 29.0 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: 13.2 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 -389.7963316175465138 0.00e+00 2.21e-04 1.64e-03 7.85e-03 0.700 0.2 2 -389.7964796554866211 -1.48e-04 2.13e-04 1.59e-03 6.18e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.7965967912649035 -1.17e-04 1.71e-04 1.27e-03 4.56e-03 0.700 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -389.7966806402001225 -8.38e-05 4.25e-04 3.10e-03 3.27e-03 0.2 *** Restarting incremental Fock matrix formation *** 5 -389.7968772408461859 -1.97e-04 2.77e-05 1.43e-04 6.08e-05 0.2 6 -389.7968774644103291 -2.24e-07 7.98e-06 7.13e-05 9.13e-06 0.2 7 -389.7968774570347819 7.38e-09 4.58e-06 3.99e-05 1.12e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79687747382428 Eh -10606.91228 eV Components: Nuclear Repulsion : 498.67564613347571 Eh 13569.65420 eV Electronic Energy : -888.47252360729999 Eh -24176.56648 eV One Electron Energy: -1512.68362822958511 Eh -41162.21417 eV Two Electron Energy: 624.21110462228512 Eh 16985.64769 eV Virial components: Potential Energy : -774.71413649630654 Eh -21081.04339 eV Kinetic Energy : 384.91725902248231 Eh 10474.13111 eV Virial Ratio : 2.01267705808706 DFT components: N(Alpha) : 38.000095474449 electrons N(Beta) : 38.000095474449 electrons N(Total) : 76.000190948898 electrons E(X) : -56.956528300103 Eh E(C) : -2.469951720282 Eh E(XC) : -59.426480020385 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.3755e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9870e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.5771e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2715e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1171e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3689e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023822010 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.820699483875 ------------------------- -------------------- ************************************************************ * 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 ( 0.2 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000377008 -0.000077027 -0.000017047 2 C : 0.000364615 -0.000157893 0.000104892 3 C : 0.000234693 0.000062389 0.000081339 4 C : -0.000128924 -0.000049758 0.000219223 5 C : -0.000243013 -0.000417383 -0.000048857 6 C : -0.000278059 -0.000572683 0.000071754 7 C : -0.000280450 0.000245722 0.000202328 8 C : -0.000336143 0.000325318 -0.000202736 9 C : -0.000191249 0.000458367 -0.000264644 10 C : 0.000372038 0.000165551 -0.000144550 11 H : 0.000074080 -0.000023160 -0.000004508 12 H : 0.000115148 -0.000033007 0.000070277 13 H : 0.000114611 -0.000056119 -0.000009644 14 H : 0.000068764 -0.000014781 -0.000035294 15 H : 0.000080058 0.000036158 0.000075402 16 H : -0.000036967 -0.000012389 0.000082162 17 H : -0.000067722 -0.000135596 -0.000066725 18 H : -0.000042603 -0.000094908 -0.000005156 19 H : -0.000063025 -0.000125458 0.000041146 20 H : -0.000103990 0.000054738 0.000059660 21 H : -0.000069557 0.000082994 0.000063859 22 H : -0.000096092 0.000078815 -0.000089531 23 H : -0.000017927 0.000064162 -0.000059219 24 H : -0.000033525 0.000114611 -0.000050050 25 H : 0.000064611 0.000029259 -0.000028510 26 H : 0.000123620 0.000052076 -0.000045570 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 ... 0.0015086076 RMS gradient ... 0.0001708162 MAX gradient ... 0.0005726829 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000358213 -0.000374972 0.000052932 2 C : 0.000302873 0.000043985 0.000761569 3 C : 0.000204677 -0.000286223 -0.000429935 4 C : -0.001211917 0.000652898 -0.000865980 5 C : 0.000099649 -0.000230197 0.000781184 6 C : 0.000068724 -0.000304781 -0.000413237 7 C : 0.000594352 -0.000086018 0.000240997 8 C : 0.000302703 0.000247514 0.000388352 9 C : -0.000328553 0.000097150 -0.000263721 10 C : 0.000718784 0.000532274 -0.000133895 11 H : -0.000027736 -0.000262241 -0.000011163 12 H : 0.000217336 -0.000059838 -0.000009516 13 H : -0.000214283 0.000025148 0.000044031 14 H : -0.000211985 0.000264308 0.000001197 15 H : 0.000292347 -0.000040310 0.000054127 16 H : -0.000035362 -0.000220166 0.000132642 17 H : -0.000260108 -0.000335192 -0.000177552 18 H : -0.000015993 -0.000046211 -0.000046476 19 H : 0.000044670 0.000117544 0.000123362 20 H : 0.000019998 -0.000053882 0.000137873 21 H : -0.000169299 0.000157201 -0.000179890 22 H : 0.000073513 -0.000304479 -0.000164979 23 H : -0.000057902 0.000169779 -0.000032482 24 H : 0.000151102 0.000055924 0.000098183 25 H : -0.000054683 0.000135685 0.000002125 26 H : -0.000144693 0.000105101 -0.000089748 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0003011491 -0.0000081548 -0.0000676684 Norm of the Cartesian gradient ... 0.0027603905 RMS gradient ... 0.0003125527 MAX gradient ... 0.0012119171 ------- TIMINGS ------- Total SCF gradient time .... 1.123 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.056 sec ( 4.9%) RI-J Coulomb gradient .... 0.247 sec ( 22.0%) XC gradient .... 0.781 sec ( 69.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.820699484 Eh Current gradient norm .... 0.002760390 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 .... 0.996577417 Lowest eigenvalues of augmented Hessian: -0.000072182 0.007232599 0.012174249 0.013011085 0.013424176 Length of the computed step .... 0.082948590 The final length of the internal step .... 0.082948590 Converting the step to Cartesian space: Initial RMS(Int)= 0.0078379050 Transforming coordinates: Iter 0: RMS(Cart)= 0.0212194593 RMS(Int)= 1.0269982639 done Storing new coordinates .... done The predicted energy change is .... -0.000036339 Previously predicted energy change .... -0.000068940 Actually observed energy change .... -0.000095087 Ratio of predicted to observed change .... 1.379275475 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000950874 0.0000050000 NO RMS gradient 0.0002207809 0.0001000000 NO MAX gradient 0.0009043941 0.0003000000 NO RMS step 0.0078379050 0.0020000000 NO MAX step 0.0255435928 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.37 Max(Dihed) 1.46 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5041 0.000212 -0.0007 1.5034 2. B(C 2,C 1) 1.5274 0.000311 -0.0007 1.5266 3. B(C 3,C 2) 1.5435 0.000603 -0.0015 1.5419 4. B(C 4,C 3) 1.5087 0.000558 -0.0008 1.5079 5. B(C 5,C 4) 1.3445 0.000026 -0.0004 1.3441 6. B(C 6,C 3) 1.5557 -0.000178 -0.0001 1.5556 7. B(C 7,C 6) 1.5028 0.000030 -0.0002 1.5025 8. B(C 8,C 7) 1.3449 0.000315 -0.0004 1.3445 9. B(C 9,C 0) 1.3458 0.000904 -0.0011 1.3447 10. B(H 10,C 0) 1.1063 0.000162 -0.0004 1.1059 11. B(H 11,C 1) 1.1159 0.000012 -0.0001 1.1158 12. B(H 12,C 1) 1.1146 0.000017 0.0002 1.1147 13. B(H 13,C 2) 1.1123 0.000067 -0.0001 1.1121 14. B(H 14,C 2) 1.1124 0.000063 -0.0001 1.1123 15. B(H 15,C 3) 1.1138 0.000176 -0.0003 1.1135 16. B(H 16,C 4) 1.1070 0.000176 -0.0003 1.1066 17. B(H 17,C 5) 1.1014 0.000069 -0.0001 1.1013 18. B(H 18,C 5) 1.1038 0.000108 -0.0003 1.1035 19. B(H 19,C 6) 1.1129 0.000056 -0.0002 1.1127 20. B(H 20,C 6) 1.1112 -0.000040 0.0001 1.1113 21. B(H 21,C 7) 1.1062 0.000271 -0.0006 1.1056 22. B(H 22,C 8) 1.1014 0.000087 -0.0002 1.1012 23. B(H 23,C 8) 1.1038 0.000163 -0.0004 1.1034 24. B(H 24,C 9) 1.1009 -0.000032 0.0001 1.1010 25. B(H 25,C 9) 1.1020 0.000190 -0.0005 1.1015 26. A(C 1,C 0,C 9) 126.94 0.000305 -0.05 126.89 27. A(C 9,C 0,H 10) 118.29 0.000022 0.00 118.29 28. A(C 1,C 0,H 10) 114.77 -0.000327 0.04 114.81 29. A(C 0,C 1,C 2) 116.19 0.000162 -0.04 116.15 30. A(C 2,C 1,H 12) 109.52 -0.000338 0.07 109.60 31. A(C 0,C 1,H 12) 108.69 0.000162 -0.05 108.64 32. A(C 0,C 1,H 11) 108.33 -0.000265 0.15 108.48 33. A(C 2,C 1,H 11) 109.66 0.000260 -0.05 109.61 34. A(H 11,C 1,H 12) 103.71 0.000001 -0.09 103.62 35. A(H 13,C 2,H 14) 105.54 -0.000064 -0.01 105.54 36. A(C 1,C 2,C 3) 113.83 0.000090 -0.03 113.80 37. A(C 3,C 2,H 13) 108.99 -0.000214 -0.04 108.96 38. A(C 1,C 2,H 13) 110.12 0.000314 -0.09 110.04 39. A(C 1,C 2,H 14) 109.48 -0.000373 0.09 109.57 40. A(C 3,C 2,H 14) 108.53 0.000235 0.08 108.61 41. A(C 2,C 3,C 4) 111.68 0.000069 -0.19 111.50 42. A(C 4,C 3,C 6) 112.16 0.000414 -0.18 111.98 43. A(C 6,C 3,H 15) 106.41 0.000042 -0.03 106.38 44. A(C 4,C 3,H 15) 107.22 -0.000386 0.23 107.44 45. A(C 2,C 3,H 15) 108.01 -0.000039 0.14 108.15 46. A(C 2,C 3,C 6) 111.05 -0.000129 0.04 111.09 47. A(C 5,C 4,H 16) 118.49 -0.000529 0.29 118.78 48. A(C 3,C 4,H 16) 116.12 0.000324 -0.37 115.75 49. A(C 3,C 4,C 5) 125.38 0.000205 0.08 125.47 50. A(H 17,C 5,H 18) 117.04 0.000105 -0.13 116.91 51. A(C 4,C 5,H 18) 121.20 -0.000172 0.18 121.38 52. A(C 4,C 5,H 17) 121.76 0.000068 -0.05 121.71 53. A(C 7,C 6,H 19) 109.16 0.000068 0.03 109.19 54. A(C 3,C 6,H 19) 107.59 -0.000356 0.03 107.63 55. A(C 3,C 6,C 7) 115.08 0.000370 -0.11 114.97 56. A(H 19,C 6,H 20) 106.87 -0.000035 0.06 106.93 57. A(C 7,C 6,H 20) 109.27 -0.000361 0.09 109.36 58. A(C 3,C 6,H 20) 108.55 0.000291 -0.09 108.46 59. A(C 8,C 7,H 21) 118.51 0.000038 -0.05 118.47 60. A(C 6,C 7,H 21) 116.30 -0.000154 0.03 116.32 61. A(C 6,C 7,C 8) 125.19 0.000116 0.02 125.21 62. A(H 22,C 8,H 23) 116.96 -0.000062 0.04 117.00 63. A(C 7,C 8,H 23) 121.22 -0.000148 0.08 121.30 64. A(C 7,C 8,H 22) 121.83 0.000210 -0.12 121.70 65. A(H 24,C 9,H 25) 116.63 -0.000085 0.01 116.64 66. A(C 0,C 9,H 25) 122.20 -0.000115 0.15 122.35 67. A(C 0,C 9,H 24) 121.17 0.000199 -0.16 121.00 68. D(H 11,C 1,C 0,H 10) 56.59 -0.000030 -0.89 55.70 69. D(H 11,C 1,C 0,C 9) -123.34 0.000022 -1.03 -124.37 70. D(C 2,C 1,C 0,C 9) 0.57 0.000271 -1.00 -0.43 71. D(C 2,C 1,C 0,H 10) -179.49 0.000219 -0.87 -180.36 72. D(H 12,C 1,C 0,C 9) 124.59 0.000073 -0.98 123.62 73. D(C 3,C 2,C 1,H 11) -56.85 0.000010 0.20 -56.65 74. D(C 3,C 2,C 1,C 0) 179.92 0.000030 0.06 179.99 75. D(H 13,C 2,C 1,H 11) -179.59 -0.000014 0.33 -179.26 76. D(H 13,C 2,C 1,C 0) 57.19 0.000006 0.20 57.38 77. D(H 13,C 2,C 1,H 12) -66.40 -0.000055 0.24 -66.17 78. D(C 3,C 2,C 1,H 12) 56.33 -0.000031 0.10 56.43 79. D(C 4,C 3,C 2,H 14) 175.74 0.000317 -0.60 175.15 80. D(C 4,C 3,C 2,C 1) -62.08 0.000071 -0.45 -62.53 81. D(C 6,C 3,C 2,C 1) 171.90 -0.000429 -0.11 171.79 82. D(C 4,C 3,C 2,H 13) 61.27 0.000380 -0.61 60.66 83. D(C 6,C 3,C 2,H 14) 49.72 -0.000183 -0.26 49.46 84. D(C 6,C 3,C 2,H 13) -64.75 -0.000120 -0.27 -65.02 85. D(H 16,C 4,C 3,C 6) 67.00 -0.000028 0.94 67.94 86. D(H 16,C 4,C 3,C 2) -58.41 -0.000232 1.16 -57.25 87. D(C 5,C 4,C 3,H 15) 2.93 -0.000029 0.97 3.91 88. D(C 5,C 4,C 3,C 6) -113.53 -0.000071 0.98 -112.55 89. D(C 5,C 4,C 3,C 2) 121.06 -0.000275 1.20 122.26 90. D(H 18,C 5,C 4,H 16) 179.44 -0.000015 0.01 179.45 91. D(H 18,C 5,C 4,C 3) -0.02 0.000025 -0.02 -0.04 92. D(H 17,C 5,C 4,H 16) -0.64 -0.000015 0.01 -0.63 93. D(H 17,C 5,C 4,C 3) 179.90 0.000025 -0.02 179.89 94. D(H 19,C 6,C 3,C 2) -175.41 0.000134 0.20 -175.21 95. D(C 7,C 6,C 3,H 15) 179.98 -0.000023 0.39 180.37 96. D(C 7,C 6,C 3,C 4) -63.08 -0.000241 0.54 -62.54 97. D(H 19,C 6,C 3,C 4) 58.84 -0.000174 0.52 59.36 98. D(C 7,C 6,C 3,C 2) 62.68 0.000067 0.21 62.89 99. D(H 19,C 6,C 3,H 15) -58.11 0.000043 0.37 -57.74 100. D(H 21,C 7,C 6,H 19) -58.47 -0.000073 1.28 -57.19 101. D(H 21,C 7,C 6,C 3) 62.59 -0.000231 1.26 63.86 102. D(C 8,C 7,C 6,H 20) 4.65 0.000045 1.32 5.97 103. D(C 8,C 7,C 6,H 19) 121.20 -0.000161 1.46 122.66 104. D(C 8,C 7,C 6,C 3) -117.74 -0.000319 1.45 -116.29 105. D(H 23,C 8,C 7,H 21) 179.91 0.000037 -0.12 179.79 106. D(H 23,C 8,C 7,C 6) 0.25 0.000127 -0.31 -0.06 107. D(H 22,C 8,C 7,H 21) 0.30 0.000040 -0.12 0.18 108. D(H 22,C 8,C 7,C 6) -179.36 0.000131 -0.31 -179.67 109. D(H 25,C 9,C 0,H 10) 179.82 -0.000028 0.04 179.86 110. D(H 25,C 9,C 0,C 1) -0.25 -0.000082 0.17 -0.07 111. D(H 24,C 9,C 0,H 10) 0.02 -0.000016 0.03 0.05 112. D(H 24,C 9,C 0,C 1) 179.95 -0.000070 0.17 180.12 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.648 %) Internal coordinates : 0.000 s ( 0.741 %) B/P matrices and projection : 0.001 s (39.673 %) Hessian update/contruction : 0.000 s ( 9.262 %) Making the step : 0.001 s (31.862 %) Converting the step to Cartesian: 0.000 s ( 3.118 %) Storing new data : 0.000 s ( 0.864 %) Checking convergence : 0.000 s ( 1.142 %) Final printing : 0.000 s (12.689 %) Total time : 0.003 s Time for energy+gradient : 5.794 s Time for complete geometry iter : 6.435 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.097182 -0.535495 -0.008675 C 1.714959 -0.899320 0.457493 C 0.625660 0.141257 0.209993 C -0.769121 -0.287354 0.708466 C -1.261164 -1.515769 -0.014401 C -1.613928 -2.674542 0.568088 C -1.782950 0.888722 0.614737 C -2.046305 1.389629 -0.777156 C -1.753234 2.622727 -1.225731 C 3.468467 0.601009 -0.624183 H 3.869838 -1.302077 0.187208 H 1.760993 -1.141662 1.545698 H 1.422750 -1.865971 -0.014590 H 0.564522 0.378237 -0.874866 H 0.902642 1.096303 0.708374 H -0.687190 -0.546014 1.788450 H -1.320433 -1.433695 -1.116388 H -1.967814 -3.534679 -0.021668 H -1.562894 -2.806509 1.662469 H -2.739885 0.545510 1.067123 H -1.409807 1.725917 1.243092 H -2.521501 0.674596 -1.473766 H -1.977091 2.931041 -2.258944 H -1.281835 3.374335 -0.569728 H 4.513994 0.766403 -0.927120 H 2.754147 1.407401 -0.853972 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.852825 -1.011939 -0.016394 1 C 6.0000 0 12.011 3.240804 -1.699468 0.864536 2 C 6.0000 0 12.011 1.182326 0.266937 0.396829 3 C 6.0000 0 12.011 -1.453427 -0.543021 1.338806 4 C 6.0000 0 12.011 -2.383254 -2.864389 -0.027213 5 C 6.0000 0 12.011 -3.049882 -5.054151 1.073531 6 C 6.0000 0 12.011 -3.369287 1.679441 1.161685 7 C 6.0000 0 12.011 -3.866957 2.626018 -1.468613 8 C 6.0000 0 12.011 -3.313133 4.956236 -2.316295 9 C 6.0000 0 12.011 6.554452 1.135742 -1.179535 10 H 1.0000 0 1.008 7.312934 -2.460569 0.353772 11 H 1.0000 0 1.008 3.327795 -2.157429 2.920945 12 H 1.0000 0 1.008 2.688607 -3.526173 -0.027571 13 H 1.0000 0 1.008 1.066792 0.714764 -1.653258 14 H 1.0000 0 1.008 1.705746 2.071712 1.338634 15 H 1.0000 0 1.008 -1.298601 -1.031818 3.379680 16 H 1.0000 0 1.008 -2.495256 -2.709292 -2.109668 17 H 1.0000 0 1.008 -3.718630 -6.679575 -0.040947 18 H 1.0000 0 1.008 -2.953441 -5.303532 3.141611 19 H 1.0000 0 1.008 -5.177632 1.030864 2.016570 20 H 1.0000 0 1.008 -2.664148 3.261510 2.349103 21 H 1.0000 0 1.008 -4.764947 1.274802 -2.785015 22 H 1.0000 0 1.008 -3.736161 5.538864 -4.268786 23 H 1.0000 0 1.008 -2.422317 6.376569 -1.076629 24 H 1.0000 0 1.008 8.530212 1.448291 -1.752003 25 H 1.0000 0 1.008 5.204584 2.659603 -1.613772 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503402607564 0.00000000 0.00000000 C 2 1 0 1.526640119378 116.15454549 0.00000000 C 3 2 1 1.541945415964 113.80039422 179.98510762 C 4 3 2 1.507861592215 111.50916011 297.47255586 C 5 4 3 1.344056703554 125.46822170 122.25748415 C 4 3 2 1.555567477048 111.09436929 171.78847471 C 7 4 3 1.502541510046 114.96687380 62.88449357 C 8 7 4 1.344485190931 125.21306767 243.70962964 C 1 2 3 1.344746566916 126.89111895 359.56963203 H 1 2 3 1.105900468966 114.81440990 179.63745082 H 2 1 3 1.115813389952 108.48356718 236.05781558 H 2 1 3 1.114747512798 108.63506103 124.04833955 H 3 2 1 1.112122644694 110.03625348 57.38505250 H 3 2 1 1.112301667181 109.56805303 301.78012502 H 4 3 2 1.113545264797 108.15242034 55.39267795 H 5 4 3 1.106628013465 115.74992901 302.75453859 H 6 5 4 1.101310169972 121.70907814 179.88536643 H 6 5 4 1.103489489034 121.38388951 359.96308538 H 7 4 3 1.112731766297 107.62579477 184.78066120 H 7 4 3 1.111287790111 108.46109931 300.13674733 H 8 7 4 1.105598364949 116.32132266 63.85652846 H 9 8 7 1.101226284310 121.70199866 180.32977207 H 9 8 7 1.103391142992 121.29958376 359.94247360 H 10 1 2 1.101023719738 121.00248782 180.11591179 H 10 1 2 1.101509683440 122.35395105 359.92618871 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.841019197319 0.00000000 0.00000000 C 2 1 0 2.884931730682 116.15454549 0.00000000 C 3 2 1 2.913854549628 113.80039422 179.98510762 C 4 3 2 2.849445457144 111.50916011 297.47255586 C 5 4 3 2.539899078178 125.46822170 122.25748415 C 4 3 2 2.939596514456 111.09436929 171.78847471 C 7 4 3 2.839391958836 114.96687380 62.88449357 C 8 7 4 2.540708801972 125.21306767 243.70962964 C 1 2 3 2.541202731003 126.89111895 359.56963203 H 1 2 3 2.089849017720 114.81440990 179.63745082 H 2 1 3 2.108581723572 108.48356718 236.05781558 H 2 1 3 2.106567507657 108.63506103 124.04833955 H 3 2 1 2.101607225804 110.03625348 57.38505250 H 3 2 1 2.101945529276 109.56805303 301.78012502 H 4 3 2 2.104295588192 108.15242034 55.39267795 H 5 4 3 2.091223877574 115.74992901 302.75453859 H 6 5 4 2.081174609749 121.70907814 179.88536643 H 6 5 4 2.085292925936 121.38388951 359.96308538 H 7 4 3 2.102758298817 107.62579477 184.78066120 H 7 4 3 2.100029579281 108.46109931 300.13674733 H 8 7 4 2.089278123865 116.32132266 63.85652846 H 9 8 7 2.081016088822 121.70199866 180.32977207 H 9 8 7 2.085107078848 121.29958376 359.94247360 H 10 1 2 2.080633297255 121.00248782 180.11591179 H 10 1 2 2.081551635565 122.35395105 359.92618871 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5215 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12811 la=0 lb=0: 1780 shell pairs la=1 lb=0: 1990 shell pairs la=1 lb=1: 576 shell pairs la=2 lb=0: 532 shell pairs la=2 lb=1: 293 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.26 MB left = 4085.74 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.113737829302 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.023e-03 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 ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 111161 Total number of batches ... 1751 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.2 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 -389.7963100706464843 0.00e+00 2.28e-04 1.85e-03 7.93e-03 0.700 0.2 2 -389.7964658540415144 -1.56e-04 2.21e-04 1.80e-03 6.27e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.7965896792389344 -1.24e-04 1.77e-04 1.41e-03 4.63e-03 0.700 0.2 4 -389.7966784217356349 -8.87e-05 4.43e-04 3.49e-03 3.33e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -389.7968864703995564 -2.08e-04 1.62e-05 8.87e-05 1.14e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -389.7968866708296787 -2.00e-07 1.31e-05 7.21e-05 3.46e-05 0.2 7 -389.7968867162817901 -4.55e-08 4.48e-06 4.35e-05 5.66e-06 0.2 8 -389.7968867159185606 3.63e-10 2.76e-06 2.98e-05 1.17e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79688672243498 Eh -10606.91253 eV Components: Nuclear Repulsion : 499.11373782930224 Eh 13581.57528 eV Electronic Energy : -888.91062455173721 Eh -24188.48781 eV One Electron Energy: -1513.55728332504395 Eh -41185.98753 eV Two Electron Energy: 624.64665877330674 Eh 16997.49972 eV Virial components: Potential Energy : -774.73029387587553 Eh -21081.48306 eV Kinetic Energy : 384.93340715344056 Eh 10474.57053 eV Virial Ratio : 2.01263459985185 DFT components: N(Alpha) : 38.000097254957 electrons N(Beta) : 38.000097254957 electrons N(Total) : 76.000194509914 electrons E(X) : -56.960408159843 Eh E(C) : -2.470282228837 Eh E(XC) : -59.430690388680 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.6323e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9757e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7636e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1369e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1704e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3792e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.4 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023859701 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.820746423127 ------------------------- -------------------- ************************************************************ * 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 ( 0.2 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000378023 -0.000076138 -0.000016171 2 C : 0.000364717 -0.000158918 0.000106758 3 C : 0.000235283 0.000060475 0.000083239 4 C : -0.000128234 -0.000051113 0.000221240 5 C : -0.000241188 -0.000417792 -0.000050442 6 C : -0.000278787 -0.000574570 0.000068574 7 C : -0.000280935 0.000246059 0.000204725 8 C : -0.000338578 0.000325870 -0.000201216 9 C : -0.000192335 0.000462104 -0.000268667 10 C : 0.000372095 0.000165273 -0.000147329 11 H : 0.000074173 -0.000022776 -0.000004128 12 H : 0.000114775 -0.000033293 0.000070728 13 H : 0.000114952 -0.000056387 -0.000008849 14 H : 0.000068985 -0.000015397 -0.000034308 15 H : 0.000080539 0.000036060 0.000076340 16 H : -0.000036467 -0.000012659 0.000082789 17 H : -0.000067177 -0.000135567 -0.000067199 18 H : -0.000042781 -0.000095153 -0.000005755 19 H : -0.000062671 -0.000125297 0.000040159 20 H : -0.000104169 0.000055131 0.000060523 21 H : -0.000069852 0.000083123 0.000064607 22 H : -0.000096777 0.000078945 -0.000088696 23 H : -0.000018222 0.000064607 -0.000060227 24 H : -0.000034173 0.000116408 -0.000051207 25 H : 0.000064611 0.000029198 -0.000028880 26 H : 0.000124196 0.000051807 -0.000046605 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 ... 0.0015137275 RMS gradient ... 0.0001713959 MAX gradient ... 0.0005745698 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000062952 0.000337063 -0.000348153 2 C : 0.000344016 0.000360942 0.000293894 3 C : 0.000054586 -0.000512414 -0.000140341 4 C : -0.000678246 0.000590190 -0.000833221 5 C : -0.000122066 -0.000406696 0.000456375 6 C : 0.000281746 0.000273670 -0.000057453 7 C : 0.000622985 -0.000357510 0.000117087 8 C : 0.000203033 0.000198412 0.000039424 9 C : -0.000199591 -0.000068607 0.000029324 10 C : -0.000349386 -0.000148850 0.000318305 11 H : -0.000171079 -0.000059157 0.000000669 12 H : -0.000007643 -0.000118345 -0.000052852 13 H : -0.000084419 -0.000045681 0.000100575 14 H : -0.000115498 0.000110642 0.000055448 15 H : 0.000126636 -0.000011550 -0.000044441 16 H : -0.000102155 -0.000067552 0.000017518 17 H : -0.000019206 0.000180206 0.000027038 18 H : 0.000049536 0.000022970 0.000047016 19 H : -0.000098114 -0.000131542 -0.000044477 20 H : -0.000006879 -0.000052513 0.000084308 21 H : -0.000078601 0.000086477 -0.000074948 22 H : 0.000148879 0.000020371 0.000031743 23 H : -0.000006721 -0.000040133 0.000064490 24 H : -0.000012245 -0.000068923 -0.000049380 25 H : 0.000032362 -0.000045406 0.000032037 26 H : 0.000125120 -0.000046064 -0.000069986 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0003001715 0.0000124947 -0.0000791355 Norm of the Cartesian gradient ... 0.0020253349 RMS gradient ... 0.0002293240 MAX gradient ... 0.0008332207 ------- TIMINGS ------- Total SCF gradient time .... 1.082 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.054 sec ( 5.0%) RI-J Coulomb gradient .... 0.224 sec ( 20.7%) XC gradient .... 0.762 sec ( 70.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.820746423 Eh Current gradient norm .... 0.002025335 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 .... 0.998354263 Lowest eigenvalues of augmented Hessian: -0.000024817 0.004953893 0.012181664 0.012812261 0.013371573 Length of the computed step .... 0.057442293 The final length of the internal step .... 0.057442293 Converting the step to Cartesian space: Initial RMS(Int)= 0.0054277865 Transforming coordinates: Iter 0: RMS(Cart)= 0.0145507111 RMS(Int)= 0.5936656198 done Storing new coordinates .... done The predicted energy change is .... -0.000012449 Previously predicted energy change .... -0.000036339 Actually observed energy change .... -0.000046939 Ratio of predicted to observed change .... 1.291689103 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000469393 0.0000050000 NO RMS gradient 0.0001302968 0.0001000000 NO MAX gradient 0.0006634668 0.0003000000 NO RMS step 0.0054277865 0.0020000000 NO MAX step 0.0192983695 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.16 Max(Dihed) 1.11 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) 1.5034 -0.000245 0.0000 1.5034 2. B(C 2,C 1) 1.5266 -0.000153 -0.0001 1.5266 3. B(C 3,C 2) 1.5419 -0.000079 -0.0005 1.5415 4. B(C 4,C 3) 1.5079 -0.000174 -0.0001 1.5077 5. B(C 5,C 4) 1.3441 -0.000230 0.0000 1.3441 6. B(C 6,C 3) 1.5556 -0.000663 0.0010 1.5566 7. B(C 7,C 6) 1.5025 -0.000128 0.0001 1.5026 8. B(C 8,C 7) 1.3445 -0.000225 0.0000 1.3445 9. B(C 9,C 0) 1.3447 -0.000382 -0.0001 1.3446 10. B(H 10,C 0) 1.1059 -0.000079 -0.0001 1.1058 11. B(H 11,C 1) 1.1158 -0.000027 0.0000 1.1158 12. B(H 12,C 1) 1.1147 0.000020 0.0000 1.1148 13. B(H 13,C 2) 1.1121 -0.000025 -0.0000 1.1121 14. B(H 14,C 2) 1.1123 0.000002 -0.0001 1.1122 15. B(H 15,C 3) 1.1135 0.000025 -0.0002 1.1134 16. B(H 16,C 4) 1.1066 -0.000010 -0.0001 1.1065 17. B(H 17,C 5) 1.1013 -0.000056 0.0000 1.1013 18. B(H 18,C 5) 1.1035 -0.000037 -0.0001 1.1034 19. B(H 19,C 6) 1.1127 0.000057 -0.0002 1.1126 20. B(H 20,C 6) 1.1113 -0.000004 0.0000 1.1113 21. B(H 21,C 7) 1.1056 -0.000099 -0.0001 1.1055 22. B(H 22,C 8) 1.1012 -0.000073 0.0000 1.1012 23. B(H 23,C 8) 1.1034 -0.000078 -0.0001 1.1033 24. B(H 24,C 9) 1.1010 0.000015 0.0000 1.1011 25. B(H 25,C 9) 1.1015 -0.000099 -0.0001 1.1015 26. A(C 1,C 0,C 9) 126.89 0.000125 -0.04 126.85 27. A(C 9,C 0,H 10) 118.29 0.000096 -0.02 118.28 28. A(C 1,C 0,H 10) 114.81 -0.000221 0.06 114.88 29. A(C 0,C 1,C 2) 116.15 -0.000076 -0.01 116.14 30. A(C 2,C 1,H 12) 109.59 -0.000069 0.05 109.65 31. A(C 0,C 1,H 12) 108.64 0.000102 -0.04 108.60 32. A(C 0,C 1,H 11) 108.48 0.000015 0.04 108.52 33. A(C 2,C 1,H 11) 109.61 0.000120 -0.06 109.55 34. A(H 11,C 1,H 12) 103.62 -0.000095 0.02 103.64 35. A(H 13,C 2,H 14) 105.53 -0.000063 0.02 105.56 36. A(C 1,C 2,C 3) 113.80 0.000039 -0.03 113.77 37. A(C 3,C 2,H 13) 108.96 -0.000120 0.01 108.96 38. A(C 1,C 2,H 13) 110.04 0.000173 -0.10 109.94 39. A(C 1,C 2,H 14) 109.57 -0.000180 0.09 109.66 40. A(C 3,C 2,H 14) 108.61 0.000144 0.01 108.62 41. A(C 2,C 3,C 4) 111.51 -0.000168 -0.03 111.47 42. A(C 4,C 3,C 6) 111.99 0.000222 -0.16 111.83 43. A(C 6,C 3,H 15) 106.38 -0.000039 0.02 106.40 44. A(C 4,C 3,H 15) 107.44 -0.000144 0.16 107.60 45. A(C 2,C 3,H 15) 108.15 0.000046 0.07 108.22 46. A(C 2,C 3,C 6) 111.09 0.000076 -0.04 111.05 47. A(C 5,C 4,H 16) 118.78 0.000056 0.09 118.87 48. A(C 3,C 4,H 16) 115.75 -0.000291 -0.07 115.68 49. A(C 3,C 4,C 5) 125.47 0.000235 -0.02 125.45 50. A(H 17,C 5,H 18) 116.91 -0.000126 -0.02 116.89 51. A(C 4,C 5,H 18) 121.38 0.000215 0.02 121.40 52. A(C 4,C 5,H 17) 121.71 -0.000090 -0.00 121.71 53. A(C 7,C 6,H 19) 109.19 0.000102 -0.01 109.19 54. A(C 3,C 6,H 19) 107.63 -0.000171 0.07 107.70 55. A(C 3,C 6,C 7) 114.97 0.000012 -0.05 114.92 56. A(H 19,C 6,H 20) 106.93 -0.000021 0.03 106.96 57. A(C 7,C 6,H 20) 109.36 -0.000129 0.05 109.41 58. A(C 3,C 6,H 20) 108.46 0.000205 -0.10 108.36 59. A(C 8,C 7,H 21) 118.47 -0.000064 -0.01 118.46 60. A(C 6,C 7,H 21) 116.32 -0.000076 0.02 116.35 61. A(C 6,C 7,C 8) 125.21 0.000140 -0.02 125.20 62. A(H 22,C 8,H 23) 117.00 0.000024 0.01 117.01 63. A(C 7,C 8,H 23) 121.30 0.000000 0.03 121.33 64. A(C 7,C 8,H 22) 121.70 -0.000024 -0.04 121.66 65. A(H 24,C 9,H 25) 116.64 -0.000026 0.01 116.65 66. A(C 0,C 9,H 25) 122.35 0.000174 0.02 122.37 67. A(C 0,C 9,H 24) 121.00 -0.000149 -0.03 120.97 68. D(H 11,C 1,C 0,H 10) 55.70 -0.000024 -0.49 55.20 69. D(H 11,C 1,C 0,C 9) -124.37 0.000001 -0.60 -124.97 70. D(C 2,C 1,C 0,C 9) -0.43 0.000118 -0.65 -1.08 71. D(C 2,C 1,C 0,H 10) 179.64 0.000093 -0.55 179.09 72. D(H 12,C 1,C 0,C 9) 123.62 0.000054 -0.62 123.00 73. D(C 3,C 2,C 1,H 11) -56.66 0.000048 0.03 -56.62 74. D(C 3,C 2,C 1,C 0) 179.99 -0.000014 0.04 180.02 75. D(H 13,C 2,C 1,H 11) -179.26 0.000046 0.12 -179.14 76. D(H 13,C 2,C 1,C 0) 57.39 -0.000016 0.12 57.51 77. D(H 13,C 2,C 1,H 12) -66.17 -0.000039 0.14 -66.03 78. D(C 3,C 2,C 1,H 12) 56.43 -0.000037 0.05 56.49 79. D(C 4,C 3,C 2,H 14) 175.15 0.000096 -0.14 175.00 80. D(C 4,C 3,C 2,C 1) -62.53 -0.000004 -0.04 -62.57 81. D(C 6,C 3,C 2,C 1) 171.79 -0.000226 0.22 172.01 82. D(C 4,C 3,C 2,H 13) 60.66 0.000158 -0.18 60.48 83. D(C 6,C 3,C 2,H 14) 49.46 -0.000126 0.12 49.58 84. D(C 6,C 3,C 2,H 13) -65.02 -0.000064 0.08 -64.94 85. D(H 16,C 4,C 3,C 6) 67.94 0.000005 0.60 68.54 86. D(H 16,C 4,C 3,C 2) -57.25 -0.000136 0.80 -56.45 87. D(C 5,C 4,C 3,H 15) 3.91 -0.000058 0.76 4.67 88. D(C 5,C 4,C 3,C 6) -112.55 -0.000046 0.73 -111.83 89. D(C 5,C 4,C 3,C 2) 122.26 -0.000186 0.93 123.18 90. D(H 18,C 5,C 4,H 16) 179.45 0.000012 -0.01 179.44 91. D(H 18,C 5,C 4,C 3) -0.04 0.000065 -0.13 -0.17 92. D(H 17,C 5,C 4,H 16) -0.63 0.000006 0.00 -0.62 93. D(H 17,C 5,C 4,C 3) 179.89 0.000059 -0.12 179.76 94. D(H 19,C 6,C 3,C 2) -175.22 -0.000038 0.19 -175.03 95. D(C 7,C 6,C 3,H 15) -179.64 0.000023 0.25 -179.38 96. D(C 7,C 6,C 3,C 4) -62.53 -0.000055 0.37 -62.17 97. D(H 19,C 6,C 3,C 4) 59.36 -0.000043 0.38 59.74 98. D(C 7,C 6,C 3,C 2) 62.88 -0.000050 0.18 63.06 99. D(H 19,C 6,C 3,H 15) -57.74 0.000034 0.26 -57.47 100. D(H 21,C 7,C 6,H 19) -57.19 -0.000039 0.96 -56.23 101. D(H 21,C 7,C 6,C 3) 63.86 -0.000176 1.01 64.87 102. D(C 8,C 7,C 6,H 20) 5.97 -0.000026 0.99 6.96 103. D(C 8,C 7,C 6,H 19) 122.66 -0.000065 1.05 123.72 104. D(C 8,C 7,C 6,C 3) -116.29 -0.000202 1.11 -115.18 105. D(H 23,C 8,C 7,H 21) 179.79 0.000007 -0.06 179.73 106. D(H 23,C 8,C 7,C 6) -0.06 0.000034 -0.16 -0.21 107. D(H 22,C 8,C 7,H 21) 0.18 -0.000001 -0.05 0.13 108. D(H 22,C 8,C 7,C 6) -179.67 0.000026 -0.15 -179.82 109. D(H 25,C 9,C 0,H 10) 179.86 -0.000035 0.05 179.91 110. D(H 25,C 9,C 0,C 1) -0.07 -0.000061 0.16 0.09 111. D(H 24,C 9,C 0,H 10) 0.05 -0.000004 0.01 0.05 112. D(H 24,C 9,C 0,C 1) -179.88 -0.000029 0.11 -179.77 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.874 %) Internal coordinates : 0.000 s ( 0.874 %) B/P matrices and projection : 0.002 s (41.250 %) Hessian update/contruction : 0.000 s (11.835 %) Making the step : 0.001 s (25.258 %) Converting the step to Cartesian: 0.000 s ( 6.301 %) Storing new data : 0.000 s ( 1.218 %) Checking convergence : 0.000 s ( 1.191 %) Final printing : 0.000 s (11.173 %) Total time : 0.004 s Time for energy+gradient : 6.286 s Time for complete geometry iter : 6.915 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.098110 -0.528979 -0.008277 C 1.716600 -0.896890 0.456942 C 0.626113 0.143701 0.215203 C -0.767040 -0.288968 0.713219 C -1.257971 -1.514072 -0.015748 C -1.624885 -2.670609 0.562510 C -1.783814 0.885951 0.620403 C -2.050353 1.383949 -0.772016 C -1.740877 2.609931 -1.229039 C 3.464312 0.606144 -0.629058 H 3.874429 -1.290809 0.191301 H 1.762679 -1.143779 1.544127 H 1.426164 -1.861864 -0.019656 H 0.564006 0.383161 -0.869034 H 0.901737 1.097755 0.716096 H -0.685460 -0.549623 1.792560 H -1.305032 -1.429391 -1.117997 H -1.978959 -3.527889 -0.031327 H -1.585774 -2.803908 1.657163 H -2.739471 0.542918 1.075200 H -1.408887 1.723777 1.246920 H -2.541188 0.672992 -1.461758 H -1.966139 2.915371 -2.262814 H -1.254418 3.358128 -0.580270 H 4.509299 0.774341 -0.932414 H 2.746818 1.408658 -0.862237 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.854579 -0.999625 -0.015642 1 C 6.0000 0 12.011 3.243904 -1.694876 0.863496 2 C 6.0000 0 12.011 1.183183 0.271555 0.406675 3 C 6.0000 0 12.011 -1.449495 -0.546070 1.347789 4 C 6.0000 0 12.011 -2.377221 -2.861181 -0.029760 5 C 6.0000 0 12.011 -3.070587 -5.046719 1.062990 6 C 6.0000 0 12.011 -3.370920 1.674205 1.172392 7 C 6.0000 0 12.011 -3.874605 2.615285 -1.458898 8 C 6.0000 0 12.011 -3.289780 4.932055 -2.322548 9 C 6.0000 0 12.011 6.546601 1.145445 -1.188747 10 H 1.0000 0 1.008 7.321610 -2.439275 0.361506 11 H 1.0000 0 1.008 3.330981 -2.161429 2.917977 12 H 1.0000 0 1.008 2.695060 -3.518414 -0.037144 13 H 1.0000 0 1.008 1.065817 0.724070 -1.642236 14 H 1.0000 0 1.008 1.704036 2.074457 1.353225 15 H 1.0000 0 1.008 -1.295331 -1.038637 3.387447 16 H 1.0000 0 1.008 -2.466153 -2.701157 -2.112708 17 H 1.0000 0 1.008 -3.739690 -6.666744 -0.059199 18 H 1.0000 0 1.008 -2.996678 -5.298619 3.131584 19 H 1.0000 0 1.008 -5.176851 1.025966 2.031834 20 H 1.0000 0 1.008 -2.662410 3.257467 2.356338 21 H 1.0000 0 1.008 -4.802150 1.271771 -2.762322 22 H 1.0000 0 1.008 -3.715465 5.509254 -4.276099 23 H 1.0000 0 1.008 -2.370506 6.345942 -1.096551 24 H 1.0000 0 1.008 8.521341 1.463293 -1.762008 25 H 1.0000 0 1.008 5.190734 2.661978 -1.629392 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503448373403 0.00000000 0.00000000 C 2 1 0 1.526573837954 116.14160395 0.00000000 C 3 2 1 1.541459391763 113.77313962 180.02414687 C 4 3 2 1.507742441774 111.47815311 297.43106332 C 5 4 3 1.344092617162 125.45330013 123.18111086 C 4 3 2 1.556560194331 111.05344343 172.00984129 C 7 4 3 1.502622764791 114.91583163 63.06182455 C 8 7 4 1.344499002012 125.19535973 244.81559613 C 1 2 3 1.344609925181 126.84880654 358.91919356 H 1 2 3 1.105842598256 114.87550070 179.08959276 H 2 1 3 1.115817299479 108.52350146 236.11345518 H 2 1 3 1.114753141572 108.59905578 124.08121264 H 3 2 1 1.112100950733 109.94114131 57.50776392 H 3 2 1 1.112241700536 109.65593726 301.87817143 H 4 3 2 1.113360623202 108.22191842 55.56844000 H 5 4 3 1.106498083228 115.67653463 303.55224964 H 6 5 4 1.101335683627 121.70663341 179.76113943 H 6 5 4 1.103432852578 121.40407566 359.82654578 H 7 4 3 1.112561408260 107.69737333 184.97077946 H 7 4 3 1.111326800174 108.36460233 300.35211933 H 8 7 4 1.105496863068 116.34524042 64.86889002 H 9 8 7 1.101238915384 121.66315275 180.18393225 H 9 8 7 1.103332617679 121.32938162 359.78517635 H 10 1 2 1.101051132018 120.97353148 180.22817735 H 10 1 2 1.101453463969 122.37179978 0.08569202 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.841105682221 0.00000000 0.00000000 C 2 1 0 2.884806476941 116.14160395 0.00000000 C 3 2 1 2.912936096992 113.77313962 180.02414687 C 4 3 2 2.849220295442 111.47815311 297.43106332 C 5 4 3 2.539966945063 125.45330013 123.18111086 C 4 3 2 2.941472478249 111.05344343 172.00984129 C 7 4 3 2.839545508050 114.91583163 63.06182455 C 8 7 4 2.540734901133 125.19535973 244.81559613 C 1 2 3 2.540944515545 126.84880654 358.91919356 H 1 2 3 2.089739657928 114.87550070 179.08959276 H 2 1 3 2.108589111507 108.52350146 236.11345518 H 2 1 3 2.106578144500 108.59905578 124.08121264 H 3 2 1 2.101566230160 109.94114131 57.50776392 H 3 2 1 2.101832208739 109.65593726 301.87817143 H 4 3 2 2.103946666145 108.22191842 55.56844000 H 5 4 3 2.090978345009 115.67653463 303.55224964 H 6 5 4 2.081222823570 121.70663341 179.76113943 H 6 5 4 2.085185898544 121.40407566 359.82654578 H 7 4 3 2.102436368781 107.69737333 184.97077946 H 7 4 3 2.100103297615 108.36460233 300.35211933 H 8 7 4 2.089086313107 116.34524042 64.86889002 H 9 8 7 2.081039958092 121.66315275 180.18393225 H 9 8 7 2.084996482035 121.32938162 359.78517635 H 10 1 2 2.080685098958 120.97353148 180.22817735 H 10 1 2 2.081445396161 122.37179978 0.08569202 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5218 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12821 la=0 lb=0: 1780 shell pairs la=1 lb=0: 1991 shell pairs la=1 lb=1: 576 shell pairs la=2 lb=0: 534 shell pairs la=2 lb=1: 293 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.26 MB left = 4085.74 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.292700353458 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.020e-03 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 111157 Total number of batches ... 1753 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 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: 29.0 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: 13.2 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 -389.7966124526719227 0.00e+00 1.56e-04 1.42e-03 6.26e-03 0.700 0.2 2 -389.7966859289572881 -7.35e-05 1.51e-04 1.38e-03 4.95e-03 0.700 0.2 ***Turning on AO-DIIS*** 3 -389.7967444672827355 -5.85e-05 1.22e-04 1.09e-03 3.65e-03 0.700 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -389.7967864415027748 -4.20e-05 3.04e-04 2.68e-03 2.63e-03 0.2 *** Restarting incremental Fock matrix formation *** 5 -389.7968848301395042 -9.84e-05 1.99e-05 1.26e-04 5.98e-05 0.2 6 -389.7968849516932437 -1.22e-07 3.24e-06 4.33e-05 5.83e-06 0.2 7 -389.7968849503975548 1.30e-09 2.09e-06 3.56e-05 1.48e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79688494858129 Eh -10606.91248 eV Components: Nuclear Repulsion : 499.29270035345763 Eh 13586.44510 eV Electronic Energy : -889.08958530203893 Eh -24193.35758 eV One Electron Energy: -1513.91640536149748 Eh -41195.75974 eV Two Electron Energy: 624.82682005945856 Eh 17002.40216 eV Virial components: Potential Energy : -774.73125823557803 Eh -21081.50930 eV Kinetic Energy : 384.93437328699673 Eh 10474.59682 eV Virial Ratio : 2.01263205366687 DFT components: N(Alpha) : 38.000101789833 electrons N(Beta) : 38.000101789833 electrons N(Total) : 76.000203579666 electrons E(X) : -56.960660374840 Eh E(C) : -2.470319171888 Eh E(XC) : -59.430979546728 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.2957e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5604e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0892e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6279e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4815e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3921e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023878476 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.820763424186 ------------------------- -------------------- ************************************************************ * 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 ( 0.2 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000378353 -0.000075773 -0.000016138 2 C : 0.000364676 -0.000160037 0.000106841 3 C : 0.000235792 0.000059449 0.000085471 4 C : -0.000127541 -0.000052144 0.000222972 5 C : -0.000239914 -0.000418626 -0.000051001 6 C : -0.000279198 -0.000575236 0.000067131 7 C : -0.000281193 0.000246478 0.000206039 8 C : -0.000340246 0.000326313 -0.000200631 9 C : -0.000192678 0.000464357 -0.000271848 10 C : 0.000372079 0.000165544 -0.000148505 11 H : 0.000074177 -0.000022572 -0.000004042 12 H : 0.000114523 -0.000033716 0.000070603 13 H : 0.000115107 -0.000056654 -0.000008778 14 H : 0.000069040 -0.000015578 -0.000033363 15 H : 0.000080620 0.000035967 0.000077364 16 H : -0.000036084 -0.000012899 0.000083312 17 H : -0.000066847 -0.000135816 -0.000067541 18 H : -0.000042871 -0.000095172 -0.000006026 19 H : -0.000062417 -0.000125098 0.000039618 20 H : -0.000104348 0.000055480 0.000060979 21 H : -0.000070072 0.000083167 0.000064988 22 H : -0.000097171 0.000078906 -0.000088231 23 H : -0.000018356 0.000064832 -0.000060970 24 H : -0.000034702 0.000117819 -0.000052205 25 H : 0.000064582 0.000029269 -0.000029032 26 H : 0.000124687 0.000051737 -0.000047008 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 ... 0.0015171002 RMS gradient ... 0.0001717778 MAX gradient ... 0.0005752357 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000197702 0.000389301 -0.000307205 2 C : 0.000161675 0.000250298 -0.000107229 3 C : 0.000009608 -0.000357350 0.000082711 4 C : -0.000190434 0.000257079 -0.000311080 5 C : -0.000168088 -0.000223220 0.000051744 6 C : 0.000262906 0.000328441 0.000127724 7 C : 0.000365248 -0.000327983 0.000020650 8 C : 0.000102993 0.000070664 -0.000098504 9 C : -0.000091392 -0.000052832 0.000118471 10 C : -0.000536186 -0.000281766 0.000307461 11 H : -0.000127101 0.000021849 0.000005884 12 H : -0.000097219 -0.000053603 -0.000019673 13 H : 0.000017761 -0.000056199 0.000089186 14 H : 0.000011478 0.000003365 0.000027410 15 H : -0.000031958 0.000026735 -0.000063632 16 H : -0.000062540 0.000025368 -0.000025000 17 H : 0.000048381 0.000258593 0.000086240 18 H : 0.000040085 0.000019424 0.000047774 19 H : -0.000106485 -0.000165087 -0.000071486 20 H : -0.000047513 0.000038665 0.000017682 21 H : -0.000016038 0.000025678 -0.000001578 22 H : 0.000109680 0.000100328 0.000046723 23 H : 0.000002459 -0.000092758 0.000052800 24 H : -0.000052510 -0.000066887 -0.000067790 25 H : 0.000049737 -0.000090742 0.000027571 26 H : 0.000147748 -0.000047361 -0.000036850 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002788262 0.0000221825 -0.0000776347 Norm of the Cartesian gradient ... 0.0014188379 RMS gradient ... 0.0001606518 MAX gradient ... 0.0005361855 ------- TIMINGS ------- Total SCF gradient time .... 1.198 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.051 sec ( 4.3%) RI-J Coulomb gradient .... 0.235 sec ( 19.6%) XC gradient .... 0.858 sec ( 71.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.820763424 Eh Current gradient norm .... 0.001418838 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 .... 0.999022072 Lowest eigenvalues of augmented Hessian: -0.000012200 0.003548421 0.012160206 0.012263577 0.013358408 Length of the computed step .... 0.044257517 The final length of the internal step .... 0.044257517 Converting the step to Cartesian space: Initial RMS(Int)= 0.0041819422 Transforming coordinates: Iter 0: RMS(Cart)= 0.0113400124 RMS(Int)= 0.0041816851 done Storing new coordinates .... done The predicted energy change is .... -0.000006112 Previously predicted energy change .... -0.000012449 Actually observed energy change .... -0.000017001 Ratio of predicted to observed change .... 1.365604629 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000170011 0.0000050000 NO RMS gradient 0.0001195410 0.0001000000 NO MAX gradient 0.0005822166 0.0003000000 NO RMS step 0.0041819422 0.0020000000 NO MAX step 0.0151443832 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.09 Max(Dihed) 0.87 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5034 -0.000247 0.0003 1.5037 2. B(C 2,C 1) 1.5266 -0.000232 0.0003 1.5268 3. B(C 3,C 2) 1.5415 -0.000233 0.0000 1.5415 4. B(C 4,C 3) 1.5077 -0.000309 0.0002 1.5080 5. B(C 5,C 4) 1.3441 -0.000169 0.0001 1.3442 6. B(C 6,C 3) 1.5566 -0.000478 0.0011 1.5577 7. B(C 7,C 6) 1.5026 -0.000085 0.0001 1.5027 8. B(C 8,C 7) 1.3445 -0.000261 0.0002 1.3447 9. B(C 9,C 0) 1.3446 -0.000582 0.0003 1.3449 10. B(H 10,C 0) 1.1058 -0.000104 0.0001 1.1059 11. B(H 11,C 1) 1.1158 -0.000012 0.0000 1.1158 12. B(H 12,C 1) 1.1148 0.000007 -0.0000 1.1147 13. B(H 13,C 2) 1.1121 -0.000027 0.0000 1.1121 14. B(H 14,C 2) 1.1122 -0.000014 -0.0000 1.1122 15. B(H 15,C 3) 1.1134 -0.000035 -0.0001 1.1133 16. B(H 16,C 4) 1.1065 -0.000066 0.0000 1.1065 17. B(H 17,C 5) 1.1013 -0.000051 0.0000 1.1014 18. B(H 18,C 5) 1.1034 -0.000059 0.0000 1.1035 19. B(H 19,C 6) 1.1126 0.000037 -0.0002 1.1124 20. B(H 20,C 6) 1.1113 0.000013 -0.0000 1.1113 21. B(H 21,C 7) 1.1055 -0.000144 0.0001 1.1056 22. B(H 22,C 8) 1.1012 -0.000079 0.0001 1.1013 23. B(H 23,C 8) 1.1033 -0.000106 0.0001 1.1034 24. B(H 24,C 9) 1.1011 0.000026 -0.0000 1.1010 25. B(H 25,C 9) 1.1015 -0.000122 0.0001 1.1016 26. A(C 1,C 0,C 9) 126.85 -0.000002 -0.02 126.82 27. A(C 9,C 0,H 10) 118.28 0.000081 -0.02 118.25 28. A(C 1,C 0,H 10) 114.88 -0.000078 0.05 114.92 29. A(C 0,C 1,C 2) 116.14 -0.000113 0.00 116.14 30. A(C 2,C 1,H 12) 109.65 0.000084 0.01 109.66 31. A(C 0,C 1,H 12) 108.60 0.000020 -0.02 108.57 32. A(C 0,C 1,H 11) 108.52 0.000114 -0.01 108.51 33. A(C 2,C 1,H 11) 109.55 -0.000021 -0.02 109.53 34. A(H 11,C 1,H 12) 103.64 -0.000082 0.05 103.69 35. A(H 13,C 2,H 14) 105.56 -0.000033 0.03 105.59 36. A(C 1,C 2,C 3) 113.77 0.000037 -0.03 113.74 37. A(C 3,C 2,H 13) 108.96 -0.000010 0.01 108.97 38. A(C 1,C 2,H 13) 109.94 -0.000005 -0.05 109.89 39. A(C 1,C 2,H 14) 109.66 0.000009 0.04 109.69 40. A(C 3,C 2,H 14) 108.62 -0.000004 0.00 108.62 41. A(C 2,C 3,C 4) 111.48 -0.000170 0.04 111.51 42. A(C 4,C 3,C 6) 111.83 0.000053 -0.09 111.73 43. A(C 6,C 3,H 15) 106.40 -0.000027 0.01 106.42 44. A(C 4,C 3,H 15) 107.60 0.000012 0.08 107.67 45. A(C 2,C 3,H 15) 108.22 0.000054 0.02 108.24 46. A(C 2,C 3,C 6) 111.05 0.000084 -0.04 111.01 47. A(C 5,C 4,H 16) 118.87 0.000221 -0.00 118.87 48. A(C 3,C 4,H 16) 115.68 -0.000334 0.04 115.71 49. A(C 3,C 4,C 5) 125.45 0.000113 -0.03 125.42 50. A(H 17,C 5,H 18) 116.89 -0.000154 0.03 116.92 51. A(C 4,C 5,H 18) 121.40 0.000265 -0.05 121.36 52. A(C 4,C 5,H 17) 121.71 -0.000111 0.02 121.73 53. A(C 7,C 6,H 19) 109.19 0.000032 -0.00 109.18 54. A(C 3,C 6,H 19) 107.70 0.000020 0.04 107.73 55. A(C 3,C 6,C 7) 114.92 -0.000111 -0.01 114.90 56. A(H 19,C 6,H 20) 106.96 -0.000026 0.03 106.99 57. A(C 7,C 6,H 20) 109.41 0.000005 0.03 109.44 58. A(C 3,C 6,H 20) 108.36 0.000084 -0.07 108.29 59. A(C 8,C 7,H 21) 118.46 -0.000078 0.01 118.47 60. A(C 6,C 7,H 21) 116.35 0.000001 0.01 116.36 61. A(C 6,C 7,C 8) 125.20 0.000077 -0.02 125.17 62. A(H 22,C 8,H 23) 117.01 0.000046 -0.01 117.00 63. A(C 7,C 8,H 23) 121.33 0.000054 0.00 121.33 64. A(C 7,C 8,H 22) 121.66 -0.000100 0.00 121.67 65. A(H 24,C 9,H 25) 116.65 0.000003 0.01 116.66 66. A(C 0,C 9,H 25) 122.37 0.000207 -0.04 122.34 67. A(C 0,C 9,H 24) 120.97 -0.000210 0.03 121.00 68. D(H 11,C 1,C 0,H 10) 55.20 0.000009 -0.26 54.94 69. D(H 11,C 1,C 0,C 9) -124.97 0.000009 -0.32 -125.29 70. D(C 2,C 1,C 0,C 9) -1.08 -0.000009 -0.35 -1.43 71. D(C 2,C 1,C 0,H 10) 179.09 -0.000009 -0.29 178.80 72. D(H 12,C 1,C 0,C 9) 123.00 0.000037 -0.36 122.64 73. D(C 3,C 2,C 1,H 11) -56.62 0.000041 0.00 -56.62 74. D(C 3,C 2,C 1,C 0) -179.98 -0.000011 0.03 -179.95 75. D(H 13,C 2,C 1,H 11) -179.14 0.000031 0.05 -179.09 76. D(H 13,C 2,C 1,C 0) 57.51 -0.000020 0.08 57.59 77. D(H 13,C 2,C 1,H 12) -66.03 -0.000032 0.10 -65.93 78. D(C 3,C 2,C 1,H 12) 56.49 -0.000022 0.05 56.54 79. D(C 4,C 3,C 2,H 14) 175.00 -0.000053 0.12 175.12 80. D(C 4,C 3,C 2,C 1) -62.57 -0.000019 0.15 -62.42 81. D(C 6,C 3,C 2,C 1) 172.01 -0.000024 0.28 172.29 82. D(C 4,C 3,C 2,H 13) 60.48 -0.000007 0.07 60.56 83. D(C 6,C 3,C 2,H 14) 49.58 -0.000058 0.25 49.83 84. D(C 6,C 3,C 2,H 13) -64.94 -0.000012 0.20 -64.74 85. D(H 16,C 4,C 3,C 6) 68.54 -0.000023 0.47 69.01 86. D(H 16,C 4,C 3,C 2) -56.45 -0.000044 0.57 -55.88 87. D(C 5,C 4,C 3,H 15) 4.67 -0.000055 0.63 5.30 88. D(C 5,C 4,C 3,C 6) -111.83 -0.000059 0.62 -111.21 89. D(C 5,C 4,C 3,C 2) 123.18 -0.000079 0.72 123.90 90. D(H 18,C 5,C 4,H 16) 179.44 0.000014 -0.01 179.43 91. D(H 18,C 5,C 4,C 3) -0.17 0.000053 -0.17 -0.34 92. D(H 17,C 5,C 4,H 16) -0.62 0.000006 0.01 -0.61 93. D(H 17,C 5,C 4,C 3) 179.76 0.000045 -0.14 179.62 94. D(H 19,C 6,C 3,C 2) -175.03 -0.000098 0.24 -174.78 95. D(C 7,C 6,C 3,H 15) -179.38 0.000012 0.24 -179.15 96. D(C 7,C 6,C 3,C 4) -62.16 0.000039 0.29 -61.88 97. D(H 19,C 6,C 3,C 4) 59.74 0.000022 0.30 60.05 98. D(C 7,C 6,C 3,C 2) 63.06 -0.000081 0.23 63.29 99. D(H 19,C 6,C 3,H 15) -57.47 -0.000005 0.25 -57.22 100. D(H 21,C 7,C 6,H 19) -56.23 -0.000048 0.77 -55.46 101. D(H 21,C 7,C 6,C 3) 64.87 -0.000074 0.80 65.67 102. D(C 8,C 7,C 6,H 20) 6.96 -0.000044 0.79 7.75 103. D(C 8,C 7,C 6,H 19) 123.72 -0.000055 0.83 124.55 104. D(C 8,C 7,C 6,C 3) -115.18 -0.000080 0.87 -114.32 105. D(H 23,C 8,C 7,H 21) 179.73 -0.000010 -0.01 179.72 106. D(H 23,C 8,C 7,C 6) -0.21 -0.000003 -0.08 -0.29 107. D(H 22,C 8,C 7,H 21) 0.13 -0.000017 0.00 0.13 108. D(H 22,C 8,C 7,C 6) -179.82 -0.000010 -0.06 -179.88 109. D(H 25,C 9,C 0,H 10) 179.91 -0.000020 0.04 179.95 110. D(H 25,C 9,C 0,C 1) 0.09 -0.000019 0.11 0.19 111. D(H 24,C 9,C 0,H 10) 0.05 0.000002 -0.01 0.05 112. D(H 24,C 9,C 0,C 1) -179.77 0.000002 0.06 -179.72 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.653 %) Internal coordinates : 0.000 s ( 0.653 %) B/P matrices and projection : 0.001 s (37.058 %) Hessian update/contruction : 0.000 s (12.371 %) Making the step : 0.001 s (29.364 %) Converting the step to Cartesian: 0.000 s ( 6.743 %) Storing new data : 0.000 s ( 1.332 %) Checking convergence : 0.000 s ( 1.006 %) Final printing : 0.000 s (10.821 %) Total time : 0.004 s Time for energy+gradient : 6.000 s Time for complete geometry iter : 6.586 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.099503 -0.524960 -0.009379 C 1.717970 -0.895914 0.454299 C 0.627006 0.146070 0.219148 C -0.765457 -0.290186 0.716077 C -1.255702 -1.513746 -0.016448 C -1.633954 -2.667597 0.560194 C -1.784600 0.884231 0.623855 C -2.054898 1.379603 -0.768895 C -1.732787 2.599783 -1.233145 C 3.463603 0.611525 -0.629535 H 3.877660 -1.285209 0.189520 H 1.764639 -1.148628 1.540121 H 1.427867 -1.858031 -0.028190 H 0.564127 0.390314 -0.863982 H 0.902420 1.097714 0.724653 H -0.684057 -0.552172 1.795036 H -1.294461 -1.429769 -1.119086 H -1.989074 -3.523438 -0.035173 H -1.602903 -2.799428 1.655326 H -2.738805 0.541504 1.081543 H -1.407794 1.722889 1.248125 H -2.558873 0.671712 -1.452457 H -1.960520 2.903723 -2.266913 H -1.233145 3.344711 -0.590510 H 4.508114 0.782471 -0.932889 H 2.744122 1.412826 -0.861292 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.857212 -0.992031 -0.017723 1 C 6.0000 0 12.011 3.246493 -1.693033 0.858502 2 C 6.0000 0 12.011 1.184870 0.276032 0.414130 3 C 6.0000 0 12.011 -1.446503 -0.548373 1.353190 4 C 6.0000 0 12.011 -2.372932 -2.860565 -0.031081 5 C 6.0000 0 12.011 -3.087725 -5.041027 1.058613 6 C 6.0000 0 12.011 -3.372406 1.670955 1.178914 7 C 6.0000 0 12.011 -3.883195 2.607072 -1.453002 8 C 6.0000 0 12.011 -3.274494 4.912879 -2.330306 9 C 6.0000 0 12.011 6.545262 1.155615 -1.189649 10 H 1.0000 0 1.008 7.327716 -2.428694 0.358140 11 H 1.0000 0 1.008 3.334684 -2.170593 2.910406 12 H 1.0000 0 1.008 2.698278 -3.511169 -0.053272 13 H 1.0000 0 1.008 1.066046 0.737586 -1.632689 14 H 1.0000 0 1.008 1.705327 2.074378 1.369395 15 H 1.0000 0 1.008 -1.292679 -1.043454 3.392126 16 H 1.0000 0 1.008 -2.446178 -2.701873 -2.114766 17 H 1.0000 0 1.008 -3.758805 -6.658332 -0.066468 18 H 1.0000 0 1.008 -3.029048 -5.290152 3.128112 19 H 1.0000 0 1.008 -5.175592 1.023295 2.043820 20 H 1.0000 0 1.008 -2.660345 3.255789 2.358614 21 H 1.0000 0 1.008 -4.835569 1.269353 -2.744747 22 H 1.0000 0 1.008 -3.704845 5.487240 -4.283845 23 H 1.0000 0 1.008 -2.330307 6.320588 -1.115901 24 H 1.0000 0 1.008 8.519101 1.478656 -1.762905 25 H 1.0000 0 1.008 5.185639 2.669854 -1.627606 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503741639322 0.00000000 0.00000000 C 2 1 0 1.526836207796 116.14318302 0.00000000 C 3 2 1 1.541496211031 113.74444539 180.05411236 C 4 3 2 1.507988843609 111.51237611 297.58038087 C 5 4 3 1.344232619024 125.42022604 123.90106249 C 4 3 2 1.557695674087 111.01118911 172.28817738 C 7 4 3 1.502733164610 114.90345643 63.29053970 C 8 7 4 1.344664579267 125.17154862 245.68346719 C 1 2 3 1.344901903865 126.82467493 358.56792965 H 1 2 3 1.105924008959 114.92336048 178.79860081 H 2 1 3 1.115818182292 108.51210844 236.14549498 H 2 1 3 1.114730389599 108.57500000 124.07503058 H 3 2 1 1.112105857705 109.89393240 57.58584025 H 3 2 1 1.112211067171 109.69350103 301.92259260 H 4 3 2 1.113289891136 108.23880921 55.84205544 H 5 4 3 1.106510723382 115.71354888 304.12013687 H 6 5 4 1.101379309653 121.72540258 179.61503250 H 6 5 4 1.103475259681 121.35652345 359.65740938 H 7 4 3 1.112406505749 107.73237314 185.21555001 H 7 4 3 1.111325180633 108.29264708 300.60918976 H 8 7 4 1.105602409221 116.35599381 65.67058750 H 9 8 7 1.101325592525 121.66607737 180.11942814 H 9 8 7 1.103421904645 121.33235733 359.70670601 H 10 1 2 1.101021766984 121.00270741 180.28467773 H 10 1 2 1.101566093608 122.33597727 0.19190527 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.841659874492 0.00000000 0.00000000 C 2 1 0 2.885302284090 116.14318302 0.00000000 C 3 2 1 2.913005675325 113.74444539 180.05411236 C 4 3 2 2.849685927429 111.51237611 297.58038087 C 5 4 3 2.540231510239 125.42022604 123.90106249 C 4 3 2 2.943618224018 111.01118911 172.28817738 C 7 4 3 2.839754133474 114.90345643 63.29053970 C 8 7 4 2.541047796798 125.17154862 245.68346719 C 1 2 3 2.541496275294 126.82467493 358.56792965 H 1 2 3 2.089893501860 114.92336048 178.79860081 H 2 1 3 2.108590779781 108.51210844 236.14549498 H 2 1 3 2.106535149502 108.57500000 124.07503058 H 3 2 1 2.101575502992 109.89393240 57.58584025 H 3 2 1 2.101774320070 109.69350103 301.92259260 H 4 3 2 2.103813001909 108.23880921 55.84205544 H 5 4 3 2.091002231438 115.71354888 304.12013687 H 6 5 4 2.081305264811 121.72540258 179.61503250 H 6 5 4 2.085266036355 121.35652345 359.65740938 H 7 4 3 2.102143645459 107.73237314 185.21555001 H 7 4 3 2.100100237128 108.29264708 300.60918976 H 8 7 4 2.089285766431 116.35599381 65.67058750 H 9 8 7 2.081203754150 121.66607737 180.11942814 H 9 8 7 2.085165209949 121.33235733 359.70670601 H 10 1 2 2.080629607086 121.00270741 180.28467773 H 10 1 2 2.081658235332 122.33597727 0.19190527 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5218 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12825 la=0 lb=0: 1780 shell pairs la=1 lb=0: 1991 shell pairs la=1 lb=1: 576 shell pairs la=2 lb=0: 534 shell pairs la=2 lb=1: 293 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.26 MB left = 4085.74 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.323071751332 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.020e-03 Time for diagonalization ... 0.007 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.005 sec Total time needed ... 0.013 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 ... 111156 Total number of batches ... 1753 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 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: 29.0 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: 13.2 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 -389.7967140671321999 0.00e+00 1.22e-04 1.08e-03 5.00e-03 0.700 0.2 2 -389.7967604761528833 -4.64e-05 1.19e-04 1.07e-03 3.96e-03 0.700 0.2 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -389.7967974486239768 -3.70e-05 3.18e-04 2.85e-03 2.92e-03 0.2 *** Restarting incremental Fock matrix formation *** 4 -389.7968857242289573 -8.83e-05 4.04e-05 2.28e-04 1.18e-04 0.2 5 -389.7968860469761125 -3.23e-07 2.80e-05 2.58e-04 8.89e-05 0.2 6 -389.7968859464039610 1.01e-07 2.01e-05 1.97e-04 1.34e-04 0.1 7 -389.7968861609215878 -2.15e-07 1.01e-05 1.13e-04 1.89e-05 0.1 8 -389.7968861474134314 1.35e-08 6.41e-06 6.62e-05 1.49e-05 0.1 9 -389.7968861769477940 -2.95e-08 1.19e-06 1.27e-05 1.76e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79688617331516 Eh -10606.91252 eV Components: Nuclear Repulsion : 499.32307175133229 Eh 13587.27155 eV Electronic Energy : -889.11995792464745 Eh -24194.18406 eV One Electron Energy: -1513.97958461695407 Eh -41197.47894 eV Two Electron Energy: 624.85962669230662 Eh 17003.29487 eV Virial components: Potential Energy : -774.72647409376873 Eh -21081.37912 eV Kinetic Energy : 384.92958792045351 Eh 10474.46660 eV Virial Ratio : 2.01264464568483 DFT components: N(Alpha) : 38.000106794664 electrons N(Beta) : 38.000106794664 electrons N(Total) : 76.000213589329 electrons E(X) : -56.959521079958 Eh E(C) : -2.470230888437 Eh E(XC) : -59.429751968395 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.9534e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2743e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1910e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9224e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7636e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.3027e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023885196 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.820771368823 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000378294 -0.000075729 -0.000016414 2 C : 0.000364377 -0.000161052 0.000106084 3 C : 0.000236287 0.000058968 0.000087303 4 C : -0.000126782 -0.000052843 0.000224194 5 C : -0.000238807 -0.000419599 -0.000051142 6 C : -0.000279433 -0.000575311 0.000066580 7 C : -0.000281174 0.000246981 0.000206912 8 C : -0.000341601 0.000326706 -0.000200245 9 C : -0.000192760 0.000465509 -0.000274310 10 C : 0.000372050 0.000166035 -0.000148592 11 H : 0.000074143 -0.000022500 -0.000004082 12 H : 0.000114355 -0.000034174 0.000070271 13 H : 0.000115107 -0.000056849 -0.000009042 14 H : 0.000069006 -0.000015499 -0.000032690 15 H : 0.000080579 0.000035894 0.000078152 16 H : -0.000035775 -0.000013077 0.000083641 17 H : -0.000066569 -0.000136170 -0.000067837 18 H : -0.000042926 -0.000095091 -0.000006122 19 H : -0.000062236 -0.000124913 0.000039334 20 H : -0.000104440 0.000055812 0.000061299 21 H : -0.000070201 0.000083195 0.000065163 22 H : -0.000097448 0.000078798 -0.000087847 23 H : -0.000018426 0.000064873 -0.000061497 24 H : -0.000035157 0.000118868 -0.000053071 25 H : 0.000064552 0.000029382 -0.000029030 26 H : 0.000124983 0.000051788 -0.000047010 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 ... 0.0015191434 RMS gradient ... 0.0001720091 MAX gradient ... 0.0005753115 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000165570 0.000137384 -0.000090273 2 C : -0.000015650 0.000042378 -0.000246049 3 C : 0.000013477 -0.000095801 0.000157709 4 C : 0.000085636 -0.000030347 0.000133350 5 C : -0.000135120 -0.000083736 -0.000179615 6 C : 0.000149728 0.000197125 0.000152921 7 C : 0.000075981 -0.000164188 -0.000031578 8 C : 0.000018407 -0.000045894 -0.000082426 9 C : -0.000008901 0.000021557 0.000097988 10 C : -0.000329650 -0.000119922 0.000095171 11 H : -0.000030637 0.000036445 0.000009132 12 H : -0.000087505 0.000008663 0.000014855 13 H : 0.000055661 -0.000030876 0.000042130 14 H : 0.000072751 -0.000039831 -0.000006497 15 H : -0.000092472 0.000043170 -0.000053043 16 H : -0.000001456 0.000064494 -0.000026132 17 H : 0.000043223 0.000169562 0.000061067 18 H : 0.000010050 -0.000001487 0.000022570 19 H : -0.000060564 -0.000109763 -0.000040224 20 H : -0.000057030 0.000097254 -0.000026458 21 H : 0.000012197 -0.000007905 0.000023500 22 H : 0.000037859 0.000074410 0.000000814 23 H : -0.000008461 -0.000070511 0.000005458 24 H : -0.000027643 -0.000019442 -0.000037537 25 H : 0.000032412 -0.000070765 0.000012058 26 H : 0.000082136 -0.000001976 -0.000008893 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002505967 0.0000300263 -0.0000713377 Norm of the Cartesian gradient ... 0.0007999500 RMS gradient ... 0.0000905765 MAX gradient ... 0.0003296496 ------- TIMINGS ------- Total SCF gradient time .... 1.105 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.050 sec ( 4.5%) RI-J Coulomb gradient .... 0.235 sec ( 21.3%) XC gradient .... 0.777 sec ( 70.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.820771369 Eh Current gradient norm .... 0.000799950 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 .... 0.999744796 Lowest eigenvalues of augmented Hessian: -0.000003986 0.003030890 0.011398774 0.012279460 0.013365714 Length of the computed step .... 0.022596524 The final length of the internal step .... 0.022596524 Converting the step to Cartesian space: Initial RMS(Int)= 0.0021351708 Transforming coordinates: Iter 0: RMS(Cart)= 0.0062194303 RMS(Int)= 0.0021351898 done Storing new coordinates .... done The predicted energy change is .... -0.000001994 Previously predicted energy change .... -0.000006112 Actually observed energy change .... -0.000007945 Ratio of predicted to observed change .... 1.299820552 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000079446 0.0000050000 NO RMS gradient 0.0000672504 0.0001000000 YES MAX gradient 0.0002645419 0.0003000000 YES RMS step 0.0021351708 0.0020000000 NO MAX step 0.0073202746 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.05 Max(Dihed) 0.42 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) 1.5037 -0.000083 0.0002 1.5039 2. B(C 2,C 1) 1.5268 -0.000121 0.0002 1.5271 3. B(C 3,C 2) 1.5415 -0.000122 0.0001 1.5416 4. B(C 4,C 3) 1.5080 -0.000140 0.0002 1.5082 5. B(C 5,C 4) 1.3442 -0.000046 0.0001 1.3443 6. B(C 6,C 3) 1.5577 -0.000110 0.0005 1.5582 7. B(C 7,C 6) 1.5027 -0.000010 0.0000 1.5028 8. B(C 8,C 7) 1.3447 -0.000096 0.0001 1.3448 9. B(C 9,C 0) 1.3449 -0.000265 0.0002 1.3451 10. B(H 10,C 0) 1.1059 -0.000045 0.0001 1.1060 11. B(H 11,C 1) 1.1158 0.000008 -0.0000 1.1158 12. B(H 12,C 1) 1.1147 -0.000006 -0.0000 1.1147 13. B(H 13,C 2) 1.1121 -0.000007 -0.0000 1.1121 14. B(H 14,C 2) 1.1122 -0.000010 -0.0000 1.1122 15. B(H 15,C 3) 1.1133 -0.000041 0.0000 1.1133 16. B(H 16,C 4) 1.1065 -0.000047 0.0001 1.1066 17. B(H 17,C 5) 1.1014 -0.000012 0.0000 1.1014 18. B(H 18,C 5) 1.1035 -0.000032 0.0001 1.1035 19. B(H 19,C 6) 1.1124 0.000009 -0.0001 1.1123 20. B(H 20,C 6) 1.1113 0.000011 -0.0000 1.1113 21. B(H 21,C 7) 1.1056 -0.000067 0.0001 1.1057 22. B(H 22,C 8) 1.1013 -0.000025 0.0000 1.1014 23. B(H 23,C 8) 1.1034 -0.000045 0.0001 1.1035 24. B(H 24,C 9) 1.1010 0.000016 -0.0000 1.1010 25. B(H 25,C 9) 1.1016 -0.000052 0.0001 1.1017 26. A(C 1,C 0,C 9) 126.82 -0.000056 -0.00 126.82 27. A(C 9,C 0,H 10) 118.25 0.000031 -0.01 118.24 28. A(C 1,C 0,H 10) 114.92 0.000026 0.01 114.94 29. A(C 0,C 1,C 2) 116.14 -0.000064 0.01 116.15 30. A(C 2,C 1,H 12) 109.66 0.000111 -0.02 109.63 31. A(C 0,C 1,H 12) 108.58 -0.000030 -0.01 108.57 32. A(C 0,C 1,H 11) 108.51 0.000098 -0.02 108.49 33. A(C 2,C 1,H 11) 109.53 -0.000079 0.02 109.55 34. A(H 11,C 1,H 12) 103.69 -0.000032 0.03 103.72 35. A(H 13,C 2,H 14) 105.59 -0.000013 0.02 105.61 36. A(C 1,C 2,C 3) 113.74 0.000032 -0.02 113.72 37. A(C 3,C 2,H 13) 108.97 0.000047 -0.00 108.97 38. A(C 1,C 2,H 13) 109.89 -0.000095 0.01 109.90 39. A(C 1,C 2,H 14) 109.69 0.000094 -0.02 109.68 40. A(C 3,C 2,H 14) 108.62 -0.000068 0.01 108.63 41. A(C 2,C 3,C 4) 111.51 -0.000084 0.05 111.56 42. A(C 4,C 3,C 6) 111.73 -0.000031 -0.01 111.72 43. A(C 6,C 3,H 15) 106.42 -0.000001 -0.01 106.41 44. A(C 4,C 3,H 15) 107.67 0.000076 -0.01 107.67 45. A(C 2,C 3,H 15) 108.24 0.000027 -0.01 108.22 46. A(C 2,C 3,C 6) 111.01 0.000022 -0.00 111.01 47. A(C 5,C 4,H 16) 118.87 0.000181 -0.04 118.83 48. A(C 3,C 4,H 16) 115.71 -0.000192 0.05 115.77 49. A(C 3,C 4,C 5) 125.42 0.000011 -0.02 125.40 50. A(H 17,C 5,H 18) 116.92 -0.000100 0.03 116.95 51. A(C 4,C 5,H 18) 121.36 0.000171 -0.05 121.30 52. A(C 4,C 5,H 17) 121.73 -0.000070 0.02 121.74 53. A(C 7,C 6,H 19) 109.18 -0.000039 0.01 109.19 54. A(C 3,C 6,H 19) 107.73 0.000112 -0.02 107.71 55. A(C 3,C 6,C 7) 114.90 -0.000077 0.00 114.91 56. A(H 19,C 6,H 20) 106.99 -0.000025 0.02 107.01 57. A(C 7,C 6,H 20) 109.44 0.000040 0.01 109.45 58. A(C 3,C 6,H 20) 108.29 -0.000008 -0.02 108.27 59. A(C 8,C 7,H 21) 118.47 -0.000059 0.02 118.49 60. A(C 6,C 7,H 21) 116.36 0.000049 -0.01 116.35 61. A(C 6,C 7,C 8) 125.17 0.000010 -0.01 125.16 62. A(H 22,C 8,H 23) 117.00 0.000035 -0.01 116.99 63. A(C 7,C 8,H 23) 121.33 0.000062 -0.01 121.32 64. A(C 7,C 8,H 22) 121.67 -0.000096 0.02 121.69 65. A(H 24,C 9,H 25) 116.66 0.000008 0.00 116.66 66. A(C 0,C 9,H 25) 122.34 0.000139 -0.04 122.30 67. A(C 0,C 9,H 24) 121.00 -0.000147 0.04 121.04 68. D(H 11,C 1,C 0,H 10) 54.94 0.000022 -0.04 54.90 69. D(H 11,C 1,C 0,C 9) -125.29 0.000010 -0.05 -125.33 70. D(C 2,C 1,C 0,C 9) -1.43 -0.000063 -0.03 -1.47 71. D(C 2,C 1,C 0,H 10) 178.80 -0.000050 -0.03 178.77 72. D(H 12,C 1,C 0,C 9) 122.64 0.000013 -0.06 122.58 73. D(C 3,C 2,C 1,H 11) -56.62 0.000017 0.01 -56.61 74. D(C 3,C 2,C 1,C 0) -179.95 -0.000002 0.02 -179.93 75. D(H 13,C 2,C 1,H 11) -179.09 0.000005 0.02 -179.07 76. D(H 13,C 2,C 1,C 0) 57.59 -0.000014 0.03 57.61 77. D(H 13,C 2,C 1,H 12) -65.93 -0.000017 0.05 -65.88 78. D(C 3,C 2,C 1,H 12) 56.54 -0.000004 0.04 56.58 79. D(C 4,C 3,C 2,H 14) 175.12 -0.000101 0.19 175.31 80. D(C 4,C 3,C 2,C 1) -62.42 -0.000008 0.16 -62.26 81. D(C 6,C 3,C 2,C 1) 172.29 0.000079 0.15 172.44 82. D(C 4,C 3,C 2,H 13) 60.56 -0.000074 0.16 60.72 83. D(C 6,C 3,C 2,H 14) 49.83 -0.000013 0.18 50.01 84. D(C 6,C 3,C 2,H 13) -64.74 0.000014 0.15 -64.59 85. D(H 16,C 4,C 3,C 6) 69.01 -0.000046 0.27 69.28 86. D(H 16,C 4,C 3,C 2) -55.88 0.000013 0.25 -55.63 87. D(C 5,C 4,C 3,H 15) 5.30 -0.000034 0.34 5.64 88. D(C 5,C 4,C 3,C 6) -111.21 -0.000061 0.36 -110.85 89. D(C 5,C 4,C 3,C 2) 123.90 -0.000002 0.34 124.24 90. D(H 18,C 5,C 4,H 16) 179.43 0.000005 -0.00 179.43 91. D(H 18,C 5,C 4,C 3) -0.34 0.000022 -0.10 -0.44 92. D(H 17,C 5,C 4,H 16) -0.61 0.000000 0.01 -0.60 93. D(H 17,C 5,C 4,C 3) 179.62 0.000017 -0.08 179.53 94. D(H 19,C 6,C 3,C 2) -174.78 -0.000077 0.20 -174.58 95. D(C 7,C 6,C 3,H 15) -179.15 -0.000016 0.18 -178.97 96. D(C 7,C 6,C 3,C 4) -61.88 0.000057 0.16 -61.72 97. D(H 19,C 6,C 3,C 4) 60.05 0.000039 0.16 60.21 98. D(C 7,C 6,C 3,C 2) 63.29 -0.000060 0.20 63.49 99. D(H 19,C 6,C 3,H 15) -57.22 -0.000034 0.18 -57.04 100. D(H 21,C 7,C 6,H 19) -55.46 -0.000051 0.37 -55.09 101. D(H 21,C 7,C 6,C 3) 65.67 0.000012 0.36 66.03 102. D(C 8,C 7,C 6,H 20) 7.75 -0.000027 0.38 8.13 103. D(C 8,C 7,C 6,H 19) 124.55 -0.000057 0.42 124.97 104. D(C 8,C 7,C 6,C 3) -114.32 0.000006 0.40 -113.91 105. D(H 23,C 8,C 7,H 21) 179.72 -0.000011 0.02 179.74 106. D(H 23,C 8,C 7,C 6) -0.29 -0.000005 -0.03 -0.32 107. D(H 22,C 8,C 7,H 21) 0.13 -0.000015 0.03 0.16 108. D(H 22,C 8,C 7,C 6) -179.88 -0.000009 -0.02 -179.90 109. D(H 25,C 9,C 0,H 10) 179.95 0.000002 0.01 179.96 110. D(H 25,C 9,C 0,C 1) 0.19 0.000015 0.01 0.21 111. D(H 24,C 9,C 0,H 10) 0.05 0.000003 -0.01 0.04 112. D(H 24,C 9,C 0,C 1) -179.72 0.000016 -0.00 -179.72 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.551 %) Internal coordinates : 0.000 s ( 0.627 %) B/P matrices and projection : 0.001 s (34.436 %) Hessian update/contruction : 0.000 s ( 7.619 %) Making the step : 0.002 s (38.997 %) Converting the step to Cartesian: 0.000 s ( 2.281 %) Storing new data : 0.000 s ( 0.677 %) Checking convergence : 0.000 s ( 0.952 %) Final printing : 0.001 s (13.835 %) Total time : 0.004 s Time for energy+gradient : 5.867 s Time for complete geometry iter : 6.392 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.100571 -0.523919 -0.010531 C 1.718693 -0.895921 0.451847 C 0.627942 0.147480 0.220503 C -0.764506 -0.290378 0.716513 C -1.254516 -1.513780 -0.016841 C -1.638529 -2.665770 0.559903 C -1.784691 0.883865 0.625180 C -2.058454 1.377512 -0.767541 C -1.730943 2.594722 -1.236089 C 3.465164 0.614573 -0.627235 H 3.878672 -1.284958 0.185954 H 1.765730 -1.152713 1.536671 H 1.428017 -1.855852 -0.034625 H 0.564609 0.395457 -0.861751 H 0.904039 1.097052 0.729511 H -0.683100 -0.553124 1.795315 H -1.289620 -1.431612 -1.119803 H -1.994380 -3.521382 -0.035376 H -1.611108 -2.795542 1.655433 H -2.737479 0.540983 1.085534 H -1.406454 1.723235 1.247595 H -2.569293 0.670643 -1.447223 H -1.961116 2.897979 -2.269566 H -1.224158 3.338082 -0.597113 H 4.509549 0.786820 -0.930153 H 2.745363 1.416546 -0.856111 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.859230 -0.990063 -0.019900 1 C 6.0000 0 12.011 3.247858 -1.693045 0.853868 2 C 6.0000 0 12.011 1.186638 0.278696 0.416691 3 C 6.0000 0 12.011 -1.444707 -0.548735 1.354013 4 C 6.0000 0 12.011 -2.370692 -2.860630 -0.031826 5 C 6.0000 0 12.011 -3.096371 -5.037575 1.058063 6 C 6.0000 0 12.011 -3.372577 1.670263 1.181420 7 C 6.0000 0 12.011 -3.889915 2.603120 -1.450442 8 C 6.0000 0 12.011 -3.271007 4.903315 -2.335871 9 C 6.0000 0 12.011 6.548211 1.161375 -1.185303 10 H 1.0000 0 1.008 7.329628 -2.428219 0.351402 11 H 1.0000 0 1.008 3.336745 -2.178313 2.903887 12 H 1.0000 0 1.008 2.698561 -3.507051 -0.065432 13 H 1.0000 0 1.008 1.066956 0.747305 -1.628474 14 H 1.0000 0 1.008 1.708385 2.073127 1.378576 15 H 1.0000 0 1.008 -1.290872 -1.045254 3.392653 16 H 1.0000 0 1.008 -2.437029 -2.705355 -2.116120 17 H 1.0000 0 1.008 -3.768833 -6.654447 -0.066850 18 H 1.0000 0 1.008 -3.044553 -5.282808 3.128315 19 H 1.0000 0 1.008 -5.173085 1.022310 2.051362 20 H 1.0000 0 1.008 -2.657813 3.256442 2.357614 21 H 1.0000 0 1.008 -4.855260 1.267332 -2.734855 22 H 1.0000 0 1.008 -3.705972 5.476387 -4.288859 23 H 1.0000 0 1.008 -2.313323 6.308061 -1.128380 24 H 1.0000 0 1.008 8.521813 1.486874 -1.757734 25 H 1.0000 0 1.008 5.187985 2.676884 -1.617815 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503917111105 0.00000000 0.00000000 C 2 1 0 1.527069606764 116.15034351 0.00000000 C 3 2 1 1.541640400189 113.72502456 180.07248672 C 4 3 2 1.508188276262 111.55545220 297.74149631 C 5 4 3 1.344313664097 125.40273069 124.24384996 C 4 3 2 1.558193513301 111.00610765 172.43753871 C 7 4 3 1.502766021373 114.90684186 63.49247435 C 8 7 4 1.344768670127 125.16089532 246.08823175 C 1 2 3 1.345145846660 126.82395696 358.53470377 H 1 2 3 1.105996224151 114.93656920 178.77118989 H 2 1 3 1.115794355754 108.48810841 236.13293702 H 2 1 3 1.114726429243 108.56822013 124.04366347 H 3 2 1 1.112105611511 109.90498692 57.61368192 H 3 2 1 1.112207387602 109.67658752 301.92597403 H 4 3 2 1.113317442723 108.22518278 56.01087949 H 5 4 3 1.106574724451 115.76836657 304.37071988 H 6 5 4 1.101389576083 121.74383251 179.53395866 H 6 5 4 1.103529781237 121.30475045 359.55856944 H 7 4 3 1.112338808290 107.71338657 185.41895882 H 7 4 3 1.111307813438 108.27163258 300.81593867 H 8 7 4 1.105706759833 116.34993511 66.03091726 H 9 8 7 1.101371397080 121.68666031 180.10039681 H 9 8 7 1.103496866058 121.32132539 359.67802593 H 10 1 2 1.100985294499 121.04167624 180.28315368 H 10 1 2 1.101661108837 122.29543586 0.20653087 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.841991468106 0.00000000 0.00000000 C 2 1 0 2.885743344218 116.15034351 0.00000000 C 3 2 1 2.913278153346 113.72502456 180.07248672 C 4 3 2 2.850062800527 111.55545220 297.74149631 C 5 4 3 2.540384663232 125.40273069 124.24384996 C 4 3 2 2.944559003792 111.00610765 172.43753871 C 7 4 3 2.839816223757 114.90684186 63.49247435 C 8 7 4 2.541244500018 125.16089532 246.08823175 C 1 2 3 2.541957260369 126.82395696 358.53470377 H 1 2 3 2.090029968797 114.93656920 178.77118989 H 2 1 3 2.108545754151 108.48810841 236.13293702 H 2 1 3 2.106527665513 108.56822013 124.04366347 H 3 2 1 2.101575037752 109.90498692 57.61368192 H 3 2 1 2.101767366691 109.67658752 301.92597403 H 4 3 2 2.103865066864 108.22518278 56.01087949 H 5 4 3 2.091123175931 115.76836657 304.37071988 H 6 5 4 2.081324665552 121.74383251 179.53395866 H 6 5 4 2.085369067163 121.30475045 359.55856944 H 7 4 3 2.102015715800 107.71338657 185.41895882 H 7 4 3 2.100067417884 108.27163258 300.81593867 H 8 7 4 2.089482960509 116.34993511 66.03091726 H 9 8 7 2.081290312215 121.68666031 180.10039681 H 9 8 7 2.085306866490 121.32132539 359.67802593 H 10 1 2 2.080560684077 121.04167624 180.28315368 H 10 1 2 2.081837788093 122.29543586 0.20653087 ************************************************************ * 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5218 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12824 la=0 lb=0: 1779 shell pairs la=1 lb=0: 1992 shell pairs la=1 lb=1: 576 shell pairs la=2 lb=0: 534 shell pairs la=2 lb=1: 293 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.26 MB left = 4085.74 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.292211243496 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.020e-03 Time for diagonalization ... 0.005 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 ... 111156 Total number of batches ... 1753 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 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: 29.0 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 13.2 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 -389.7968366078136455 0.00e+00 2.22e-04 1.86e-03 3.38e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -389.7968840522168534 -4.74e-05 1.18e-04 8.58e-04 3.30e-04 0.2 3 -389.7968892163303849 -5.16e-06 2.14e-05 1.85e-04 3.98e-05 0.2 4 -389.7968891164509273 9.99e-08 1.33e-05 1.70e-04 1.17e-04 0.2 5 -389.7968892573294966 -1.41e-07 9.83e-06 7.69e-05 2.18e-05 0.2 6 -389.7968892581610021 -8.32e-10 5.06e-06 4.29e-05 1.37e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79688927093588 Eh -10606.91260 eV Components: Nuclear Repulsion : 499.29221124349550 Eh 13586.43179 eV Electronic Energy : -889.08910051443138 Eh -24193.34439 eV One Electron Energy: -1513.91883547311977 Eh -41195.82587 eV Two Electron Energy: 624.82973495868839 Eh 17002.48148 eV Virial components: Potential Energy : -774.72280764218522 Eh -21081.27935 eV Kinetic Energy : 384.92591837124940 Eh 10474.36675 eV Virial Ratio : 2.01265430740621 DFT components: N(Alpha) : 38.000109367050 electrons N(Beta) : 38.000109367050 electrons N(Total) : 76.000218734100 electrons E(X) : -56.958651381775 Eh E(C) : -2.470156439694 Eh E(XC) : -59.428807821469 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.3151e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.2937e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.0619e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3182e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3678e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8707e-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: 14.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.023884724 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.820773994979 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000378106 -0.000075863 -0.000016688 2 C : 0.000364024 -0.000161602 0.000105270 3 C : 0.000236635 0.000058944 0.000088022 4 C : -0.000126249 -0.000053066 0.000224606 5 C : -0.000238147 -0.000420155 -0.000051115 6 C : -0.000279547 -0.000575186 0.000066621 7 C : -0.000280961 0.000247371 0.000207355 8 C : -0.000342359 0.000326903 -0.000199970 9 C : -0.000192822 0.000465649 -0.000275466 10 C : 0.000372047 0.000166411 -0.000148044 11 H : 0.000074111 -0.000022527 -0.000004158 12 H : 0.000114299 -0.000034469 0.000070009 13 H : 0.000115025 -0.000056924 -0.000009337 14 H : 0.000068971 -0.000015325 -0.000032487 15 H : 0.000080542 0.000035872 0.000078421 16 H : -0.000035617 -0.000013150 0.000083702 17 H : -0.000066397 -0.000136405 -0.000068013 18 H : -0.000042962 -0.000095025 -0.000006111 19 H : -0.000062174 -0.000124831 0.000039278 20 H : -0.000104416 0.000056019 0.000061489 21 H : -0.000070214 0.000083233 0.000065192 22 H : -0.000097593 0.000078710 -0.000087593 23 H : -0.000018462 0.000064798 -0.000061711 24 H : -0.000035410 0.000119280 -0.000053535 25 H : 0.000064549 0.000029459 -0.000028941 26 H : 0.000125022 0.000051878 -0.000046798 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 ... 0.0015197411 RMS gradient ... 0.0001720768 MAX gradient ... 0.0005751859 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000075590 -0.000048182 0.000044988 2 C : -0.000067873 -0.000054518 -0.000143982 3 C : 0.000024273 0.000043553 0.000101683 4 C : 0.000104197 -0.000115059 0.000211213 5 C : -0.000076572 -0.000043809 -0.000160212 6 C : 0.000056593 0.000074093 0.000080983 7 C : -0.000044694 -0.000039022 -0.000031493 8 C : -0.000015342 -0.000064635 -0.000019917 9 C : 0.000019259 0.000054939 0.000044674 10 C : -0.000097403 0.000028429 -0.000046413 11 H : 0.000022021 0.000023185 0.000006513 12 H : -0.000033737 0.000022105 0.000016785 13 H : 0.000034854 -0.000002348 0.000001214 14 H : 0.000052865 -0.000029481 -0.000014460 15 H : -0.000059730 0.000030752 -0.000032242 16 H : 0.000025296 0.000053257 -0.000010633 17 H : 0.000015777 0.000066633 0.000021108 18 H : -0.000006586 -0.000011908 0.000005308 19 H : -0.000018736 -0.000043739 -0.000005900 20 H : -0.000040988 0.000079863 -0.000028733 21 H : 0.000014288 -0.000007425 0.000013388 22 H : -0.000002959 0.000027610 -0.000030465 23 H : -0.000014494 -0.000033541 -0.000014426 24 H : 0.000000149 0.000005666 -0.000014295 25 H : 0.000008794 -0.000034737 0.000002284 26 H : 0.000025160 0.000018317 0.000003027 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002321901 0.0000372152 -0.0000698081 Norm of the Cartesian gradient ... 0.0004854727 RMS gradient ... 0.0000549690 MAX gradient ... 0.0002112130 ------- TIMINGS ------- Total SCF gradient time .... 1.132 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.057 sec ( 5.0%) RI-J Coulomb gradient .... 0.254 sec ( 22.4%) XC gradient .... 0.781 sec ( 69.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 32.9 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 .... 26 Number of internal coordinates .... 112 Current Energy .... -389.820773995 Eh Current gradient norm .... 0.000485473 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 .... 0.999940993 Lowest eigenvalues of augmented Hessian: -0.000001321 0.002902811 0.010161435 0.012291769 0.013366099 Length of the computed step .... 0.010863888 The final length of the internal step .... 0.010863888 Converting the step to Cartesian space: Initial RMS(Int)= 0.0010265409 Transforming coordinates: Iter 0: RMS(Cart)= 0.0033785329 RMS(Int)= 0.0010266016 done Storing new coordinates .... done The predicted energy change is .... -0.000000661 Previously predicted energy change .... -0.000001994 Actually observed energy change .... -0.000002626 Ratio of predicted to observed change .... 1.317130574 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000026262 0.0000050000 YES RMS gradient 0.0000323740 0.0001000000 YES MAX gradient 0.0000874545 0.0003000000 YES RMS step 0.0010265409 0.0020000000 YES MAX step 0.0032347398 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.04 Max(Dihed) 0.19 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) 1.5039 0.000025 0.0000 1.5039 2. B(C 2,C 1) 1.5271 -0.000011 0.0001 1.5272 3. B(C 3,C 2) 1.5416 0.000006 0.0000 1.5417 4. B(C 4,C 3) 1.5082 0.000014 0.0000 1.5082 5. B(C 5,C 4) 1.3443 0.000007 0.0000 1.3443 6. B(C 6,C 3) 1.5582 0.000079 0.0000 1.5582 7. B(C 7,C 6) 1.5028 0.000023 -0.0000 1.5027 8. B(C 8,C 7) 1.3448 0.000020 0.0000 1.3448 9. B(C 9,C 0) 1.3451 0.000013 0.0001 1.3452 10. B(H 10,C 0) 1.1060 0.000000 0.0000 1.1060 11. B(H 11,C 1) 1.1158 0.000009 -0.0000 1.1158 12. B(H 12,C 1) 1.1147 -0.000007 0.0000 1.1147 13. B(H 13,C 2) 1.1121 0.000004 -0.0000 1.1121 14. B(H 14,C 2) 1.1122 -0.000003 0.0000 1.1122 15. B(H 15,C 3) 1.1133 -0.000021 0.0000 1.1134 16. B(H 16,C 4) 1.1066 -0.000015 0.0000 1.1066 17. B(H 17,C 5) 1.1014 0.000011 -0.0000 1.1014 18. B(H 18,C 5) 1.1035 -0.000005 0.0000 1.1036 19. B(H 19,C 6) 1.1123 -0.000001 -0.0000 1.1123 20. B(H 20,C 6) 1.1113 0.000006 -0.0000 1.1113 21. B(H 21,C 7) 1.1057 0.000001 0.0000 1.1057 22. B(H 22,C 8) 1.1014 0.000005 0.0000 1.1014 23. B(H 23,C 8) 1.1035 -0.000002 0.0000 1.1035 24. B(H 24,C 9) 1.1010 0.000002 -0.0000 1.1010 25. B(H 25,C 9) 1.1017 -0.000003 0.0000 1.1017 26. A(C 1,C 0,C 9) 126.82 -0.000044 0.01 126.83 27. A(C 9,C 0,H 10) 118.24 -0.000006 -0.00 118.24 28. A(C 1,C 0,H 10) 114.94 0.000050 -0.01 114.93 29. A(C 0,C 1,C 2) 116.15 -0.000016 0.01 116.16 30. A(C 2,C 1,H 12) 109.63 0.000055 -0.02 109.61 31. A(C 0,C 1,H 12) 108.57 -0.000028 0.00 108.57 32. A(C 0,C 1,H 11) 108.49 0.000039 -0.01 108.47 33. A(C 2,C 1,H 11) 109.55 -0.000050 0.02 109.57 34. A(H 11,C 1,H 12) 103.72 0.000003 0.01 103.72 35. A(H 13,C 2,H 14) 105.61 -0.000009 0.01 105.63 36. A(C 1,C 2,C 3) 113.73 0.000015 -0.01 113.72 37. A(C 3,C 2,H 13) 108.97 0.000038 -0.01 108.96 38. A(C 1,C 2,H 13) 109.90 -0.000072 0.03 109.93 39. A(C 1,C 2,H 14) 109.68 0.000068 -0.03 109.65 40. A(C 3,C 2,H 14) 108.63 -0.000042 0.01 108.64 41. A(C 2,C 3,C 4) 111.56 -0.000012 0.03 111.58 42. A(C 4,C 3,C 6) 111.72 -0.000032 0.02 111.74 43. A(C 6,C 3,H 15) 106.41 0.000007 -0.01 106.40 44. A(C 4,C 3,H 15) 107.67 0.000059 -0.03 107.63 45. A(C 2,C 3,H 15) 108.23 0.000001 -0.01 108.21 46. A(C 2,C 3,C 6) 111.01 -0.000018 0.02 111.02 47. A(C 5,C 4,H 16) 118.83 0.000082 -0.03 118.80 48. A(C 3,C 4,H 16) 115.77 -0.000065 0.03 115.80 49. A(C 3,C 4,C 5) 125.40 -0.000017 -0.00 125.40 50. A(H 17,C 5,H 18) 116.95 -0.000040 0.02 116.97 51. A(C 4,C 5,H 18) 121.30 0.000065 -0.03 121.27 52. A(C 4,C 5,H 17) 121.74 -0.000024 0.01 121.75 53. A(C 7,C 6,H 19) 109.19 -0.000055 0.01 109.21 54. A(C 3,C 6,H 19) 107.71 0.000087 -0.04 107.68 55. A(C 3,C 6,C 7) 114.91 -0.000002 -0.00 114.91 56. A(H 19,C 6,H 20) 107.01 -0.000012 0.01 107.03 57. A(C 7,C 6,H 20) 109.45 0.000014 0.00 109.45 58. A(C 3,C 6,H 20) 108.27 -0.000033 0.01 108.28 59. A(C 8,C 7,H 21) 118.49 -0.000036 0.01 118.50 60. A(C 6,C 7,H 21) 116.35 0.000051 -0.01 116.34 61. A(C 6,C 7,C 8) 125.16 -0.000016 -0.00 125.16 62. A(H 22,C 8,H 23) 116.99 0.000017 -0.01 116.98 63. A(C 7,C 8,H 23) 121.32 0.000042 -0.01 121.31 64. A(C 7,C 8,H 22) 121.69 -0.000058 0.02 121.71 65. A(H 24,C 9,H 25) 116.66 0.000004 -0.00 116.66 66. A(C 0,C 9,H 25) 122.30 0.000060 -0.03 122.27 67. A(C 0,C 9,H 24) 121.04 -0.000065 0.03 121.07 68. D(H 11,C 1,C 0,H 10) 54.90 0.000012 0.04 54.95 69. D(H 11,C 1,C 0,C 9) -125.33 0.000002 0.06 -125.27 70. D(C 2,C 1,C 0,C 9) -1.47 -0.000045 0.08 -1.38 71. D(C 2,C 1,C 0,H 10) 178.77 -0.000035 0.07 178.84 72. D(H 12,C 1,C 0,C 9) 122.58 -0.000007 0.06 122.64 73. D(C 3,C 2,C 1,H 11) -56.61 -0.000001 0.01 -56.60 74. D(C 3,C 2,C 1,C 0) -179.93 0.000000 0.01 -179.92 75. D(H 13,C 2,C 1,H 11) -179.07 -0.000007 0.01 -179.06 76. D(H 13,C 2,C 1,C 0) 57.61 -0.000006 0.01 57.62 77. D(H 13,C 2,C 1,H 12) -65.88 -0.000001 0.02 -65.86 78. D(C 3,C 2,C 1,H 12) 56.58 0.000005 0.02 56.60 79. D(C 4,C 3,C 2,H 14) 175.31 -0.000066 0.14 175.45 80. D(C 4,C 3,C 2,C 1) -62.26 0.000001 0.10 -62.16 81. D(C 6,C 3,C 2,C 1) 172.44 0.000066 0.05 172.49 82. D(C 4,C 3,C 2,H 13) 60.72 -0.000053 0.13 60.84 83. D(C 6,C 3,C 2,H 14) 50.01 -0.000002 0.09 50.10 84. D(C 6,C 3,C 2,H 13) -64.59 0.000011 0.08 -64.51 85. D(H 16,C 4,C 3,C 6) 69.28 -0.000038 0.15 69.43 86. D(H 16,C 4,C 3,C 2) -55.63 0.000018 0.10 -55.53 87. D(C 5,C 4,C 3,H 15) 5.64 -0.000015 0.16 5.80 88. D(C 5,C 4,C 3,C 6) -110.85 -0.000041 0.19 -110.66 89. D(C 5,C 4,C 3,C 2) 124.24 0.000016 0.13 124.38 90. D(H 18,C 5,C 4,H 16) 179.43 -0.000001 0.00 179.43 91. D(H 18,C 5,C 4,C 3) -0.44 0.000002 -0.04 -0.48 92. D(H 17,C 5,C 4,H 16) -0.60 -0.000003 0.01 -0.59 93. D(H 17,C 5,C 4,C 3) 179.53 0.000000 -0.03 179.51 94. D(H 19,C 6,C 3,C 2) -174.58 -0.000029 0.13 -174.45 95. D(C 7,C 6,C 3,H 15) -178.97 -0.000028 0.13 -178.84 96. D(C 7,C 6,C 3,C 4) -61.72 0.000030 0.09 -61.63 97. D(H 19,C 6,C 3,C 4) 60.21 0.000024 0.08 60.28 98. D(C 7,C 6,C 3,C 2) 63.49 -0.000023 0.14 63.63 99. D(H 19,C 6,C 3,H 15) -57.04 -0.000034 0.12 -56.93 100. D(H 21,C 7,C 6,H 19) -55.09 -0.000036 0.14 -54.95 101. D(H 21,C 7,C 6,C 3) 66.03 0.000035 0.10 66.13 102. D(C 8,C 7,C 6,H 20) 8.13 -0.000006 0.14 8.27 103. D(C 8,C 7,C 6,H 19) 124.97 -0.000044 0.17 125.14 104. D(C 8,C 7,C 6,C 3) -113.91 0.000028 0.13 -113.78 105. D(H 23,C 8,C 7,H 21) 179.74 -0.000003 0.01 179.75 106. D(H 23,C 8,C 7,C 6) -0.32 0.000004 -0.02 -0.34 107. D(H 22,C 8,C 7,H 21) 0.16 -0.000005 0.02 0.18 108. D(H 22,C 8,C 7,C 6) -179.90 0.000002 -0.01 -179.91 109. D(H 25,C 9,C 0,H 10) 179.96 0.000011 -0.01 179.95 110. D(H 25,C 9,C 0,C 1) 0.21 0.000021 -0.03 0.18 111. D(H 24,C 9,C 0,H 10) 0.04 0.000002 -0.00 0.04 112. D(H 24,C 9,C 0,C 1) -179.72 0.000013 -0.02 -179.74 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.600 %) Internal coordinates : 0.000 s ( 0.686 %) B/P matrices and projection : 0.001 s (42.126 %) Hessian update/contruction : 0.000 s ( 9.174 %) Making the step : 0.001 s (30.323 %) Converting the step to Cartesian: 0.000 s ( 2.286 %) Storing new data : 0.000 s ( 0.714 %) Checking convergence : 0.000 s ( 0.972 %) Final printing : 0.000 s (13.061 %) Total time : 0.003 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 9 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.101141 -0.524119 -0.011337 C 1.718989 -0.896159 0.450258 C 0.628647 0.148166 0.220579 C -0.763909 -0.290049 0.716077 C -1.253879 -1.513613 -0.017114 C -1.640415 -2.664574 0.560055 C -1.784377 0.884051 0.625665 C -2.060651 1.376570 -0.766937 C -1.731802 2.592548 -1.237789 C 3.466893 0.615865 -0.624733 H 3.878534 -1.286474 0.182970 H 1.766113 -1.155133 1.534535 H 1.427657 -1.854910 -0.038170 H 0.565067 0.398259 -0.861166 H 0.905516 1.096472 0.731536 H -0.682465 -0.553310 1.794800 H -1.287465 -1.432857 -1.120273 H -1.996508 -3.520320 -0.034856 H -1.614587 -2.792903 1.655820 H -2.736057 0.540774 1.087960 H -1.405261 1.723919 1.246840 H -2.574222 0.669564 -1.444463 H -1.963631 2.895291 -2.271054 H -1.222123 3.335604 -0.600713 H 4.511336 0.788452 -0.927201 H 2.747464 1.418883 -0.851288 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.860307 -0.990441 -0.021423 1 C 6.0000 0 12.011 3.248418 -1.693495 0.850864 2 C 6.0000 0 12.011 1.187970 0.279993 0.416835 3 C 6.0000 0 12.011 -1.443580 -0.548114 1.353190 4 C 6.0000 0 12.011 -2.369489 -2.860313 -0.032341 5 C 6.0000 0 12.011 -3.099935 -5.035315 1.058351 6 C 6.0000 0 12.011 -3.371983 1.670615 1.182335 7 C 6.0000 0 12.011 -3.894067 2.601340 -1.449301 8 C 6.0000 0 12.011 -3.272632 4.899207 -2.339083 9 C 6.0000 0 12.011 6.551477 1.163816 -1.180574 10 H 1.0000 0 1.008 7.329366 -2.431083 0.345763 11 H 1.0000 0 1.008 3.337469 -2.182885 2.899851 12 H 1.0000 0 1.008 2.697881 -3.505271 -0.072132 13 H 1.0000 0 1.008 1.067822 0.752600 -1.627368 14 H 1.0000 0 1.008 1.711177 2.072031 1.382402 15 H 1.0000 0 1.008 -1.289672 -1.045604 3.391681 16 H 1.0000 0 1.008 -2.432955 -2.707707 -2.117009 17 H 1.0000 0 1.008 -3.772854 -6.652441 -0.065868 18 H 1.0000 0 1.008 -3.051126 -5.277822 3.129046 19 H 1.0000 0 1.008 -5.170398 1.021915 2.055947 20 H 1.0000 0 1.008 -2.655559 3.257735 2.356186 21 H 1.0000 0 1.008 -4.864575 1.265292 -2.729640 22 H 1.0000 0 1.008 -3.710724 5.471307 -4.291671 23 H 1.0000 0 1.008 -2.309477 6.303377 -1.135182 24 H 1.0000 0 1.008 8.525190 1.489958 -1.752156 25 H 1.0000 0 1.008 5.191955 2.681300 -1.608701 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503937245822 0.00000000 0.00000000 C 2 1 0 1.527158180843 116.15667310 0.00000000 C 3 2 1 1.541675197536 113.71542312 180.08369167 C 4 3 2 1.508226435525 111.57981346 297.84312967 C 5 4 3 1.344338592708 125.39855250 124.37853656 C 4 3 2 1.558216860442 111.02185824 172.48927370 C 7 4 3 1.502745010648 114.90555784 63.63290143 C 8 7 4 1.344785160917 125.16026398 246.22169187 C 1 2 3 1.345210799245 126.83155800 358.61854799 H 1 2 3 1.106019614401 114.93089696 178.83875617 H 2 1 3 1.115771224782 108.47335369 236.11001338 H 2 1 3 1.114737375257 108.57001762 124.02025028 H 3 2 1 1.112098197248 109.93127954 57.61880858 H 3 2 1 1.112212837639 109.64758417 301.91683343 H 4 3 2 1.113365392172 108.21220692 56.07813848 H 5 4 3 1.106620533478 115.80215151 304.46858258 H 6 5 4 1.101373186488 121.75395653 179.50692609 H 6 5 4 1.103555659457 121.27404989 359.52227258 H 7 4 3 1.112318254941 107.67775979 185.55012640 H 7 4 3 1.111289652496 108.27677980 300.94811413 H 8 7 4 1.105737116967 116.33738157 66.13330189 H 9 8 7 1.101378215694 121.70551814 180.08749611 H 9 8 7 1.103526509582 121.30941326 359.65896861 H 10 1 2 1.100970426326 121.06754328 180.26230311 H 10 1 2 1.101699492899 122.26997530 0.17854870 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.842029517207 0.00000000 0.00000000 C 2 1 0 2.885910724972 116.15667310 0.00000000 C 3 2 1 2.913343910803 113.71542312 180.08369167 C 4 3 2 2.850134911083 111.57981346 297.84312967 C 5 4 3 2.540431771480 125.39855250 124.37853656 C 4 3 2 2.944603123494 111.02185824 172.48927370 C 7 4 3 2.839776519241 114.90555784 63.63290143 C 8 7 4 2.541275663093 125.16026398 246.22169187 C 1 2 3 2.542080002967 126.83155800 358.61854799 H 1 2 3 2.090074169964 114.93089696 178.83875617 H 2 1 3 2.108502042947 108.47335369 236.11001338 H 2 1 3 2.106548350482 108.57001762 124.02025028 H 3 2 1 2.101561026827 109.93127954 57.61880858 H 3 2 1 2.101777665768 109.64758417 301.91683343 H 4 3 2 2.103955678191 108.21220692 56.07813848 H 5 4 3 2.091209742447 115.80215151 304.46858258 H 6 5 4 2.081293693707 121.75395653 179.50692609 H 6 5 4 2.085417969913 121.27404989 359.52227258 H 7 4 3 2.101976875600 107.67775979 185.55012640 H 7 4 3 2.100033098677 108.27677980 300.94811413 H 8 7 4 2.089540327179 116.33738157 66.13330189 H 9 8 7 2.081303197528 121.70551814 180.08749611 H 9 8 7 2.085362884631 121.30941326 359.65896861 H 10 1 2 2.080532587304 121.06754328 180.26230311 H 10 1 2 2.081910323460 122.26997530 0.17854870 --------------------- 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 ... 26 Number of basis functions ... 220 Number of shells ... 108 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 ... 666 # of shells in Aux-J ... 230 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 = 108 => 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 ... 5886 Shell pairs after pre-screening ... 5218 Total number of primitive shell pairs ... 20278 Primitive shell pairs kept ... 12825 la=0 lb=0: 1779 shell pairs la=1 lb=0: 1992 shell pairs la=1 lb=1: 576 shell pairs la=2 lb=0: 534 shell pairs la=2 lb=1: 293 shell pairs la=2 lb=2: 44 shell pairs Checking whether 4 symmetric matrices of dimension 220 fit in memory :Max Core in MB = 4096.00 MB in use = 10.26 MB left = 4085.74 MB needed = 0.74 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.272803585526 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.020e-03 Time for diagonalization ... 0.005 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 ... 0.007 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 ... 111154 Total number of batches ... 1751 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 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: 29.0 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 .... 666 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 76 Basis Dimension Dim .... 220 Nuclear Repulsion ENuc .... 499.2728035855 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: 13.2 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 *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -389.7968765306181922 0.00e+00 1.16e-04 9.75e-04 1.34e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -389.7968897502969412 -1.32e-05 6.05e-05 3.87e-04 1.32e-04 0.2 3 -389.7968911129979688 -1.36e-06 8.90e-06 8.22e-05 1.33e-05 0.2 4 -389.7968911014963851 1.15e-08 4.52e-06 5.66e-05 3.10e-05 0.2 5 -389.7968911155624028 -1.41e-08 5.16e-06 4.84e-05 9.58e-06 0.3 6 -389.7968911175191806 -1.96e-09 2.48e-06 1.74e-05 5.46e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.79689111784455 Eh -10606.91265 eV Components: Nuclear Repulsion : 499.27280358552571 Eh 13585.90368 eV Electronic Energy : -889.06969470337026 Eh -24192.81633 eV One Electron Energy: -1513.88026658386320 Eh -41194.77636 eV Two Electron Energy: 624.81057188049294 Eh 17001.96002 eV Virial components: Potential Energy : -774.72206978902159 Eh -21081.25927 eV Kinetic Energy : 384.92517867117709 Eh 10474.34662 eV Virial Ratio : 2.01265625819409 DFT components: N(Alpha) : 38.000110294321 electrons N(Beta) : 38.000110294321 electrons N(Total) : 76.000220588643 electrons E(X) : -56.958463339706 Eh E(C) : -2.470137277719 Eh E(XC) : -59.428600617424 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.9568e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7450e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4751e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2715e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.4616e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.1128e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.909887 -269.6617 1 2.0000 -9.903498 -269.4879 2 2.0000 -9.902671 -269.4654 3 2.0000 -9.902398 -269.4580 4 2.0000 -9.898355 -269.3479 5 2.0000 -9.898005 -269.3384 6 2.0000 -9.895600 -269.2730 7 2.0000 -9.894991 -269.2564 8 2.0000 -9.893608 -269.2188 9 2.0000 -9.886356 -269.0214 10 2.0000 -0.749346 -20.3907 11 2.0000 -0.709741 -19.3130 12 2.0000 -0.689324 -18.7574 13 2.0000 -0.653378 -17.7793 14 2.0000 -0.624093 -16.9824 15 2.0000 -0.575737 -15.6666 16 2.0000 -0.537845 -14.6355 17 2.0000 -0.507703 -13.8153 18 2.0000 -0.472790 -12.8653 19 2.0000 -0.471308 -12.8249 20 2.0000 -0.423546 -11.5253 21 2.0000 -0.413263 -11.2455 22 2.0000 -0.410557 -11.1718 23 2.0000 -0.396964 -10.8019 24 2.0000 -0.381981 -10.3942 25 2.0000 -0.378019 -10.2864 26 2.0000 -0.351483 -9.5643 27 2.0000 -0.348394 -9.4803 28 2.0000 -0.337177 -9.1750 29 2.0000 -0.320297 -8.7157 30 2.0000 -0.312214 -8.4958 31 2.0000 -0.299120 -8.1395 32 2.0000 -0.285679 -7.7737 33 2.0000 -0.283372 -7.7109 34 2.0000 -0.278320 -7.5735 35 2.0000 -0.236971 -6.4483 36 2.0000 -0.224596 -6.1116 37 2.0000 -0.218435 -5.9439 38 0.0000 -0.028937 -0.7874 39 0.0000 -0.024764 -0.6739 40 0.0000 -0.013598 -0.3700 41 0.0000 0.038446 1.0462 42 0.0000 0.050422 1.3721 43 0.0000 0.054291 1.4773 44 0.0000 0.063628 1.7314 45 0.0000 0.075847 2.0639 46 0.0000 0.084539 2.3004 47 0.0000 0.087191 2.3726 48 0.0000 0.093286 2.5384 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.094041 1 C : 0.060323 2 C : -0.030911 3 C : -0.074397 4 C : -0.054292 5 C : -0.046014 6 C : 0.105198 7 C : -0.101434 8 C : -0.049465 9 C : -0.056022 10 H : 0.009376 11 H : 0.019310 12 H : 0.030520 13 H : 0.031561 14 H : 0.017195 15 H : 0.000794 16 H : 0.014072 17 H : 0.032226 18 H : 0.024817 19 H : 0.025568 20 H : 0.010087 21 H : 0.016267 22 H : 0.032148 23 H : 0.024392 24 H : 0.025977 25 H : 0.026744 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.178275 s : 3.178275 pz : 0.975333 p : 2.883210 px : 0.964550 py : 0.943327 dz2 : 0.004945 d : 0.032556 dxz : 0.004897 dyz : 0.004320 dx2y2 : 0.007095 dxy : 0.011299 1 C s : 2.945097 s : 2.945097 pz : 0.999077 p : 2.961589 px : 0.939917 py : 1.022595 dz2 : 0.007451 d : 0.032991 dxz : 0.005088 dyz : 0.004992 dx2y2 : 0.008276 dxy : 0.007184 2 C s : 3.046722 s : 3.046722 pz : 1.010042 p : 2.952085 px : 0.934638 py : 1.007404 dz2 : 0.007493 d : 0.032104 dxz : 0.004652 dyz : 0.005211 dx2y2 : 0.007342 dxy : 0.007406 3 C s : 3.084965 s : 3.084965 pz : 0.993027 p : 2.949020 px : 0.984280 py : 0.971713 dz2 : 0.009108 d : 0.040411 dxz : 0.005425 dyz : 0.006726 dx2y2 : 0.008956 dxy : 0.010196 4 C s : 3.179862 s : 3.179862 pz : 0.945036 p : 2.842461 px : 0.954842 py : 0.942582 dz2 : 0.009497 d : 0.031969 dxz : 0.002278 dyz : 0.007891 dx2y2 : 0.005803 dxy : 0.006501 5 C s : 3.124338 s : 3.124338 pz : 0.923408 p : 2.898787 px : 1.006602 py : 0.968778 dz2 : 0.006667 d : 0.022888 dxz : 0.001641 dyz : 0.007065 dx2y2 : 0.003634 dxy : 0.003881 6 C s : 2.965897 s : 2.965897 pz : 0.973258 p : 2.896886 px : 0.966597 py : 0.957031 dz2 : 0.006227 d : 0.032019 dxz : 0.006426 dyz : 0.007848 dx2y2 : 0.005368 dxy : 0.006148 7 C s : 3.179044 s : 3.179044 pz : 0.968594 p : 2.889981 px : 0.963808 py : 0.957579 dz2 : 0.006805 d : 0.032409 dxz : 0.005101 dyz : 0.010897 dx2y2 : 0.003869 dxy : 0.005737 8 C s : 3.126588 s : 3.126588 pz : 0.925890 p : 2.900038 px : 0.995795 py : 0.978353 dz2 : 0.004949 d : 0.022839 dxz : 0.001857 dyz : 0.007655 dx2y2 : 0.003507 dxy : 0.004872 9 C s : 3.126018 s : 3.126018 pz : 1.019093 p : 2.907353 px : 0.905410 py : 0.982850 dz2 : 0.002861 d : 0.022652 dxz : 0.002365 dyz : 0.003648 dx2y2 : 0.006367 dxy : 0.007410 10 H s : 0.968701 s : 0.968701 pz : 0.004763 p : 0.021924 px : 0.008580 py : 0.008581 11 H s : 0.958415 s : 0.958415 pz : 0.012702 p : 0.022276 px : 0.004279 py : 0.005295 12 H s : 0.946684 s : 0.946684 pz : 0.006962 p : 0.022796 px : 0.005079 py : 0.010755 13 H s : 0.946359 s : 0.946359 pz : 0.012713 p : 0.022080 px : 0.004154 py : 0.005213 14 H s : 0.961087 s : 0.961087 pz : 0.006752 p : 0.021718 px : 0.004533 py : 0.010434 15 H s : 0.978630 s : 0.978630 pz : 0.012392 p : 0.020575 px : 0.003810 py : 0.004373 16 H s : 0.963658 s : 0.963658 pz : 0.013661 p : 0.022270 px : 0.004659 py : 0.003950 17 H s : 0.944756 s : 0.944756 pz : 0.007057 p : 0.023018 px : 0.005944 py : 0.010016 18 H s : 0.952151 s : 0.952151 pz : 0.013624 p : 0.023032 px : 0.004926 py : 0.004481 19 H s : 0.952380 s : 0.952380 pz : 0.005947 p : 0.022052 px : 0.010716 py : 0.005390 20 H s : 0.968120 s : 0.968120 pz : 0.007019 p : 0.021793 px : 0.005517 py : 0.009258 21 H s : 0.961532 s : 0.961532 pz : 0.007444 p : 0.022201 px : 0.006742 py : 0.008015 22 H s : 0.944833 s : 0.944833 pz : 0.012679 p : 0.023019 px : 0.005314 py : 0.005026 23 H s : 0.952583 s : 0.952583 pz : 0.007499 p : 0.023024 px : 0.006880 py : 0.008646 24 H s : 0.950937 s : 0.950937 pz : 0.005671 p : 0.023086 px : 0.012803 py : 0.004612 25 H s : 0.949954 s : 0.949954 pz : 0.005393 p : 0.023302 px : 0.008614 py : 0.009296 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.032422 1 C : -0.050092 2 C : -0.036780 3 C : -0.036029 4 C : -0.026142 5 C : -0.070826 6 C : -0.032946 7 C : -0.034467 8 C : -0.070857 9 C : -0.083960 10 H : 0.028449 11 H : 0.037621 12 H : 0.040572 13 H : 0.028681 14 H : 0.027657 15 H : 0.029519 16 H : 0.028245 17 H : 0.028367 18 H : 0.024759 19 H : 0.038036 20 H : 0.030582 21 H : 0.028393 22 H : 0.028014 23 H : 0.024154 24 H : 0.027613 25 H : 0.023859 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.886004 s : 2.886004 pz : 0.977351 p : 3.061018 px : 1.024213 py : 1.059454 dz2 : 0.010223 d : 0.085400 dxz : 0.011747 dyz : 0.011385 dx2y2 : 0.021500 dxy : 0.030545 1 C s : 2.842085 s : 2.842085 pz : 1.052673 p : 3.121563 px : 1.023093 py : 1.045798 dz2 : 0.021001 d : 0.086444 dxz : 0.011646 dyz : 0.012110 dx2y2 : 0.021074 dxy : 0.020612 2 C s : 2.848956 s : 2.848956 pz : 1.064756 p : 3.104164 px : 1.000123 py : 1.039286 dz2 : 0.020625 d : 0.083659 dxz : 0.010374 dyz : 0.013006 dx2y2 : 0.018902 dxy : 0.020753 3 C s : 2.850296 s : 2.850296 pz : 1.049009 p : 3.084767 px : 1.016938 py : 1.018820 dz2 : 0.024414 d : 0.100966 dxz : 0.012033 dyz : 0.017087 dx2y2 : 0.020870 dxy : 0.026563 4 C s : 2.890743 s : 2.890743 pz : 1.049124 p : 3.050469 px : 0.949850 py : 1.051494 dz2 : 0.025316 d : 0.084931 dxz : 0.005577 dyz : 0.023934 dx2y2 : 0.014826 dxy : 0.015277 5 C s : 2.899037 s : 2.899037 pz : 1.046994 p : 3.107068 px : 1.003729 py : 1.056345 dz2 : 0.019508 d : 0.064721 dxz : 0.004224 dyz : 0.021464 dx2y2 : 0.009850 dxy : 0.009676 6 C s : 2.849598 s : 2.849598 pz : 1.037328 p : 3.098776 px : 1.036142 py : 1.025307 dz2 : 0.018204 d : 0.084572 dxz : 0.015548 dyz : 0.019811 dx2y2 : 0.012502 dxy : 0.018508 7 C s : 2.888164 s : 2.888164 pz : 1.028131 p : 3.061328 px : 0.966313 py : 1.066884 dz2 : 0.018972 d : 0.084975 dxz : 0.011252 dyz : 0.030185 dx2y2 : 0.010675 dxy : 0.013891 8 C s : 2.899598 s : 2.899598 pz : 1.038157 p : 3.106685 px : 1.007061 py : 1.061467 dz2 : 0.014748 d : 0.064574 dxz : 0.004962 dyz : 0.022975 dx2y2 : 0.009750 dxy : 0.012139 9 C s : 2.894936 s : 2.894936 pz : 1.024856 p : 3.124844 px : 1.039394 py : 1.060595 dz2 : 0.006430 d : 0.064180 dxz : 0.006845 dyz : 0.010139 dx2y2 : 0.019218 dxy : 0.021548 10 H s : 0.906269 s : 0.906269 pz : 0.013737 p : 0.065282 px : 0.026905 py : 0.024640 11 H s : 0.898355 s : 0.898355 pz : 0.037617 p : 0.064024 px : 0.012204 py : 0.014203 12 H s : 0.893856 s : 0.893856 pz : 0.017810 p : 0.065572 px : 0.014643 py : 0.033120 13 H s : 0.905027 s : 0.905027 pz : 0.039479 p : 0.066292 px : 0.012754 py : 0.014058 14 H s : 0.907315 s : 0.907315 pz : 0.018057 p : 0.065027 px : 0.014297 py : 0.032674 15 H s : 0.905935 s : 0.905935 pz : 0.038340 p : 0.064546 px : 0.012492 py : 0.013714 16 H s : 0.905338 s : 0.905338 pz : 0.041623 p : 0.066416 px : 0.013163 py : 0.011630 17 H s : 0.904770 s : 0.904770 pz : 0.020527 p : 0.066862 px : 0.017358 py : 0.028977 18 H s : 0.908624 s : 0.908624 pz : 0.041416 p : 0.066618 px : 0.014053 py : 0.011148 19 H s : 0.897226 s : 0.897226 pz : 0.016802 p : 0.064738 px : 0.033108 py : 0.014828 20 H s : 0.905432 s : 0.905432 pz : 0.020347 p : 0.063986 px : 0.015099 py : 0.028539 21 H s : 0.905506 s : 0.905506 pz : 0.023491 p : 0.066102 px : 0.019513 py : 0.023097 22 H s : 0.905221 s : 0.905221 pz : 0.038425 p : 0.066765 px : 0.015356 py : 0.012984 23 H s : 0.909262 s : 0.909262 pz : 0.022025 p : 0.066583 px : 0.020384 py : 0.024174 24 H s : 0.905476 s : 0.905476 pz : 0.016266 p : 0.066912 px : 0.038583 py : 0.012063 25 H s : 0.907838 s : 0.907838 pz : 0.015532 p : 0.068304 px : 0.025552 py : 0.027220 ***************************** * 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 6.0940 6.0000 -0.0940 4.0968 4.0968 -0.0000 1 C 5.9397 6.0000 0.0603 3.9662 3.9662 -0.0000 2 C 6.0309 6.0000 -0.0309 4.0434 4.0434 0.0000 3 C 6.0744 6.0000 -0.0744 4.0553 4.0553 0.0000 4 C 6.0543 6.0000 -0.0543 4.0418 4.0418 -0.0000 5 C 6.0460 6.0000 -0.0460 3.9299 3.9299 -0.0000 6 C 5.8948 6.0000 0.1052 3.9334 3.9334 0.0000 7 C 6.1014 6.0000 -0.1014 4.1102 4.1102 -0.0000 8 C 6.0495 6.0000 -0.0495 3.9386 3.9386 -0.0000 9 C 6.0560 6.0000 -0.0560 3.9529 3.9529 0.0000 10 H 0.9906 1.0000 0.0094 0.9784 0.9784 -0.0000 11 H 0.9807 1.0000 0.0193 0.9827 0.9827 -0.0000 12 H 0.9695 1.0000 0.0305 0.9980 0.9980 0.0000 13 H 0.9684 1.0000 0.0316 0.9973 0.9973 0.0000 14 H 0.9828 1.0000 0.0172 0.9855 0.9855 0.0000 15 H 0.9992 1.0000 0.0008 0.9846 0.9846 -0.0000 16 H 0.9859 1.0000 0.0141 0.9899 0.9899 -0.0000 17 H 0.9678 1.0000 0.0322 0.9742 0.9742 -0.0000 18 H 0.9752 1.0000 0.0248 0.9855 0.9855 -0.0000 19 H 0.9744 1.0000 0.0256 0.9818 0.9818 0.0000 20 H 0.9899 1.0000 0.0101 0.9927 0.9927 0.0000 21 H 0.9837 1.0000 0.0163 0.9866 0.9866 -0.0000 22 H 0.9679 1.0000 0.0321 0.9744 0.9744 -0.0000 23 H 0.9756 1.0000 0.0244 0.9857 0.9857 -0.0000 24 H 0.9740 1.0000 0.0260 0.9728 0.9728 0.0000 25 H 0.9733 1.0000 0.0267 0.9887 0.9887 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0532 B( 0-C , 9-C ) : 2.0109 B( 0-C , 10-H ) : 0.9502 B( 1-C , 2-C ) : 1.1064 B( 1-C , 11-H ) : 0.9074 B( 1-C , 12-H ) : 0.9018 B( 2-C , 3-C ) : 1.0341 B( 2-C , 13-H ) : 0.9190 B( 2-C , 14-H ) : 0.9214 B( 3-C , 4-C ) : 1.0222 B( 3-C , 6-C ) : 1.0384 B( 3-C , 15-H ) : 0.8980 B( 4-C , 5-C ) : 1.9908 B( 4-C , 16-H ) : 0.9469 B( 5-C , 17-H ) : 0.9429 B( 5-C , 18-H ) : 0.9425 B( 6-C , 7-C ) : 1.0645 B( 6-C , 19-H ) : 0.9104 B( 6-C , 20-H ) : 0.9212 B( 7-C , 8-C ) : 1.9949 B( 7-C , 21-H ) : 0.9509 B( 8-C , 22-H ) : 0.9449 B( 8-C , 23-H ) : 0.9439 B( 9-C , 24-H ) : 0.9409 B( 9-C , 25-H ) : 0.9327 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.878 sec Sum of individual times .... 1.712 sec ( 91.1%) SCF preparation .... 0.454 sec ( 24.2%) Fock matrix formation .... 0.946 sec ( 50.4%) Startup .... 0.002 sec ( 0.3% of F) Split-RI-J .... 0.371 sec ( 39.3% of F) XC integration .... 0.673 sec ( 71.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.227 sec ( 33.7% of XC) Density eval. .... 0.131 sec ( 19.4% of XC) XC-Functional eval. .... 0.036 sec ( 5.3% of XC) XC-Potential eval. .... 0.147 sec ( 21.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.012 sec ( 0.6%) Total Energy calculation .... 0.010 sec ( 0.5%) Population analysis .... 0.041 sec ( 2.2%) Orbital Transformation .... 0.011 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.013 sec ( 0.7%) SOSCF solution .... 0.226 sec ( 12.0%) Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 14.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.023883702 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.820774820111 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 26 Number of basis functions ... 220 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 ... -0.048742 -0.041408 -0.013015 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 : -389.7968911178445524 Eh Basis : AO X Y Z Electronic contribution: -0.802587340 -0.693870880 -0.058146113 Nuclear contribution : 0.686796303 0.583455883 0.183385276 ----------------------------------------- Total Dipole Moment : -0.115791037 -0.110414996 0.125239163 ----------------------------------------- Magnitude (a.u.) : 0.203184358 Magnitude (Debye) : 0.516453596 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.046223 0.027582 0.018839 Rotational constants in MHz : 1385.716388 826.878786 564.778304 Dipole components along the rotational axes: x,y,z [a.u.] : -0.093006 -0.162492 0.078931 x,y,z [Debye]: -0.236403 -0.413022 0.200626 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 11.5 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 ... 60.825 sec (= 1.014 min) Startup calculation ... 12.628 sec (= 0.210 min) 20.8 % SCF iterations ... 31.169 sec (= 0.519 min) 51.2 % Property calculations ... 0.625 sec (= 0.010 min) 1.0 % SCF Gradient evaluation ... 16.364 sec (= 0.273 min) 26.9 % Geometry relaxation ... 0.039 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 7 seconds 78 msec