***************** * 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 14:03:50 2026 * Host name: algochem-pc1 * Process ID: 64909 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,15} *********************************** *************************************** 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 .... 66 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 .... 93 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3464 0.733340 2. B(C 2,C 1) 1.4661 0.472439 3. B(C 3,C 2) 1.5096 0.402651 4. B(C 4,C 3) 1.5165 0.392628 5. B(C 5,C 4) 1.5093 0.403033 6. B(C 6,C 5) 1.4885 0.435065 7. B(C 7,C 6) 1.3293 0.780835 8. B(H 8,C 0) 1.0841 0.367984 9. B(H 9,C 0) 1.0843 0.367739 10. B(H 10,C 1) 1.0822 0.370526 11. B(H 11,C 2) 1.1007 0.346167 12. B(H 12,C 2) 1.1243 0.317444 13. B(H 13,C 3) 1.1106 0.333883 14. B(H 14,C 3) 1.0957 0.352598 15. B(H 15,C 4) 1.1088 0.336029 16. B(H 16,C 4) 1.1087 0.336154 17. B(H 17,C 5) 1.1105 0.333921 18. B(H 18,C 5) 1.1100 0.334568 19. B(H 19,C 6) 1.0973 0.350515 20. B(H 20,C 7) 1.0784 0.375767 21. B(H 21,C 7) 1.0826 0.369983 22. A(C 1,C 0,H 9) 120.2399 0.364436 23. A(C 1,C 0,H 8) 115.3507 0.364477 24. A(H 8,C 0,H 9) 124.4094 0.292797 25. A(C 0,C 1,H 10) 119.3161 0.364907 26. A(C 0,C 1,C 2) 120.8316 0.426044 27. A(C 2,C 1,H 10) 119.8523 0.338771 28. A(C 3,C 2,H 11) 109.4212 0.326217 29. A(C 1,C 2,H 11) 109.4182 0.334956 30. A(C 1,C 2,H 12) 108.3610 0.330181 31. A(C 1,C 2,C 3) 114.6250 0.383276 32. A(H 11,C 2,H 12) 107.8286 0.283417 33. A(C 3,C 2,H 12) 106.9534 0.321611 34. A(C 2,C 3,C 4) 107.7856 0.371205 35. A(H 13,C 3,H 14) 109.4996 0.286472 36. A(C 4,C 3,H 14) 111.9417 0.325852 37. A(C 2,C 3,H 14) 113.1316 0.327207 38. A(C 4,C 3,H 13) 106.5256 0.322946 39. A(C 2,C 3,H 13) 107.6583 0.324285 40. A(H 15,C 4,H 16) 107.2260 0.284633 41. A(C 5,C 4,H 16) 107.4325 0.324697 42. A(C 3,C 4,H 16) 112.5520 0.323305 43. A(C 5,C 4,H 15) 106.7288 0.324677 44. A(C 3,C 4,H 15) 110.5974 0.323286 45. A(C 3,C 4,C 5) 112.0019 0.371265 46. A(C 6,C 5,H 18) 106.8975 0.328555 47. A(C 4,C 5,H 18) 105.7821 0.324444 48. A(C 6,C 5,H 17) 109.6021 0.328450 49. A(C 4,C 5,H 17) 112.5259 0.324341 50. A(C 4,C 5,C 6) 112.0048 0.377899 51. A(H 17,C 5,H 18) 109.7986 0.284145 52. A(C 5,C 6,C 7) 122.3783 0.424548 53. A(C 7,C 6,H 19) 122.0367 0.365359 54. A(C 5,C 6,H 19) 115.5850 0.331093 55. A(H 20,C 7,H 21) 125.1640 0.294047 56. A(C 6,C 7,H 21) 117.5697 0.368761 57. A(C 6,C 7,H 20) 117.2663 0.369745 58. D(H 10,C 1,C 0,H 9) -0.0002 0.038190 59. D(H 10,C 1,C 0,H 8) -179.9998 0.038190 60. D(C 2,C 1,C 0,H 8) -0.0009 0.038190 61. D(C 2,C 1,C 0,H 9) 179.9987 0.038190 62. D(C 3,C 2,C 1,C 0) 119.9914 0.016456 63. D(H 11,C 2,C 1,C 0) -3.3355 0.016456 64. D(H 12,C 2,C 1,C 0) -120.6613 0.016456 65. D(H 11,C 2,C 1,H 10) 176.6633 0.016456 66. D(C 3,C 2,C 1,H 10) -60.0098 0.016456 67. D(H 13,C 3,C 2,H 11) 57.8766 0.012858 68. D(C 4,C 3,C 2,H 12) 59.8619 0.012858 69. D(C 4,C 3,C 2,H 11) -56.6811 0.012858 70. D(H 13,C 3,C 2,C 1) -65.4487 0.012858 71. D(H 13,C 3,C 2,H 12) 174.4197 0.012858 72. D(C 4,C 3,C 2,C 1) 179.9936 0.012858 73. D(H 15,C 4,C 3,H 14) -173.8715 0.012249 74. D(H 15,C 4,C 3,H 13) -54.2086 0.012249 75. D(H 15,C 4,C 3,C 2) 61.0984 0.012249 76. D(C 5,C 4,C 3,H 14) -54.9567 0.012249 77. D(C 5,C 4,C 3,H 13) 64.7062 0.012249 78. D(C 5,C 4,C 3,C 2) -179.9869 0.012249 79. D(H 17,C 5,C 4,H 15) 57.1640 0.012881 80. D(H 17,C 5,C 4,C 3) -64.0105 0.012881 81. D(C 6,C 5,C 4,H 16) -64.0864 0.012881 82. D(C 6,C 5,C 4,H 15) -178.8259 0.012881 83. D(H 17,C 5,C 4,H 16) 171.9035 0.012881 84. D(C 6,C 5,C 4,C 3) 59.9996 0.012881 85. D(H 19,C 6,C 5,C 4) -60.0156 0.013972 86. D(C 7,C 6,C 5,H 18) 4.5593 0.013972 87. D(C 7,C 6,C 5,H 17) -114.3850 0.013972 88. D(C 7,C 6,C 5,C 4) 119.9856 0.013972 89. D(H 19,C 6,C 5,H 17) 65.6138 0.013972 90. D(H 21,C 7,C 6,H 19) 0.0014 0.043833 91. D(H 21,C 7,C 6,C 5) -179.9998 0.043833 92. D(H 20,C 7,C 6,H 19) -179.9986 0.043833 93. D(H 20,C 7,C 6,C 5) 0.0002 0.043833 ----------------------------------------------------------------- Number of atoms .... 22 Number of degrees of freedom .... 93 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.801102 -0.481844 1.175054 C 2.494991 -0.734834 1.382064 C 1.475221 0.268366 1.061017 C 0.458847 -0.173561 0.036045 C -0.512375 0.971461 -0.176796 C -1.576682 0.629104 -1.190772 C -2.384834 -0.549656 -0.774707 C -3.699388 -0.481838 -0.589169 H 4.025026 0.495964 0.763918 H 4.547262 -1.230764 1.415969 H 2.198976 -1.692193 1.790796 H 1.965741 1.191300 0.715742 H 0.908503 0.510784 2.001315 H 0.992617 -0.318204 -0.927048 H -0.055565 -1.100852 0.311976 H 0.017868 1.866527 -0.560474 H -1.028128 1.270896 0.757882 H -1.158127 0.454793 -2.204547 H -2.264274 1.500243 -1.212572 H -1.823919 -1.481707 -0.630421 H -4.172783 0.473220 -0.752642 H -4.210079 -1.387207 -0.286533 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.183042 -0.910553 2.220530 1 C 6.0000 0 12.011 4.714850 -1.388635 2.611722 2 C 6.0000 0 12.011 2.787764 0.507138 2.005032 3 C 6.0000 0 12.011 0.867095 -0.327983 0.068115 4 C 6.0000 0 12.011 -0.968248 1.835795 -0.334096 5 C 6.0000 0 12.011 -2.979497 1.188834 -2.250233 6 C 6.0000 0 12.011 -4.506683 -1.038699 -1.463984 7 C 6.0000 0 12.011 -6.990830 -0.910542 -1.113368 8 H 1.0000 0 1.008 7.606197 0.937236 1.443596 9 H 1.0000 0 1.008 8.593080 -2.325807 2.675794 10 H 1.0000 0 1.008 4.155462 -3.197781 3.384114 11 H 1.0000 0 1.008 3.714712 2.251231 1.352556 12 H 1.0000 0 1.008 1.716822 0.965242 3.781937 13 H 1.0000 0 1.008 1.875774 -0.601318 -1.751867 14 H 1.0000 0 1.008 -0.105003 -2.080309 0.589549 15 H 1.0000 0 1.008 0.033766 3.527225 -1.059142 16 H 1.0000 0 1.008 -1.942880 2.401645 1.432189 17 H 1.0000 0 1.008 -2.188543 0.859434 -4.165990 18 H 1.0000 0 1.008 -4.278858 2.835048 -2.291429 19 H 1.0000 0 1.008 -3.446707 -2.800020 -1.191323 20 H 1.0000 0 1.008 -7.885417 0.894256 -1.422287 21 H 1.0000 0 1.008 -7.955896 -2.621441 -0.541469 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.346396310349 0.00000000 0.00000000 C 2 1 0 1.466087401593 120.83157202 0.00000000 C 3 2 1 1.509597026358 114.62498970 119.99140810 C 4 3 2 1.516459312032 107.78564920 179.99356386 C 5 4 3 1.509339270765 112.00185870 180.01314790 C 6 5 4 1.488521036777 112.00484877 59.99964077 C 7 6 5 1.329314052240 122.37830406 119.98555973 H 1 2 3 1.084104816490 115.35072862 0.00000000 H 1 2 3 1.084285916733 120.23990849 179.99867036 H 2 1 3 1.082230559045 119.31612746 180.00115206 H 3 2 1 1.100741506613 109.41819069 356.66446193 H 3 2 1 1.124320286685 108.36099988 239.33870577 H 4 3 2 1.110576488585 107.65827122 294.55131273 H 4 3 2 1.095730907288 113.13159040 55.67722768 H 5 4 3 1.108832535187 110.59735998 61.09835768 H 5 4 3 1.108731455276 112.55198856 301.18892861 H 6 5 4 1.110545975352 112.52585332 295.98952110 H 6 5 4 1.110018538487 105.78209773 176.10346198 H 7 6 5 1.097343680723 115.58502907 299.98437770 H 8 7 6 1.078407173158 117.26625602 0.00000000 H 8 7 6 1.082629609856 117.56974174 180.00017842 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.544320294281 0.00000000 0.00000000 C 2 1 0 2.770503677403 120.83157202 0.00000000 C 3 2 1 2.852724952399 114.62498970 119.99140810 C 4 3 2 2.865692792975 107.78564920 179.99356386 C 5 4 3 2.852237864919 112.00185870 180.01314790 C 6 5 4 2.812897104090 112.00484877 59.99964077 C 7 6 5 2.512039504708 122.37830406 119.98555973 H 1 2 3 2.048661203630 115.35072862 0.00000000 H 1 2 3 2.049003433493 120.23990849 179.99867036 H 2 1 3 2.045119370355 119.31612746 180.00115206 H 3 2 1 2.080099991739 109.41819069 356.66446193 H 3 2 1 2.124657428647 108.36099988 239.33870577 H 4 3 2 2.098685414198 107.65827122 294.55131273 H 4 3 2 2.070631331247 113.13159040 55.67722768 H 5 4 3 2.095389819885 110.59735998 61.09835768 H 5 4 3 2.095198806535 112.55198856 301.18892861 H 6 5 4 2.098627752544 112.52585332 295.98952110 H 6 5 4 2.097631041316 105.78209773 176.10346198 H 7 6 5 2.073679031355 115.58502907 299.98437770 H 8 7 6 2.037894218124 117.26625602 0.00000000 H 8 7 6 2.045873467103 117.56974174 180.00017842 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H 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 ... 22 Number of basis functions ... 182 Number of shells ... 90 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 ... 546 # of shells in Aux-J ... 190 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3639 Total number of primitive shell pairs ... 14007 Primitive shell pairs kept ... 9168 la=0 lb=0: 1254 shell pairs la=1 lb=0: 1390 shell pairs la=1 lb=1: 403 shell pairs la=2 lb=0: 363 shell pairs la=2 lb=1: 200 shell pairs la=2 lb=2: 29 shell pairs Checking whether 4 symmetric matrices of dimension 182 fit in memory :Max Core in MB = 4096.00 MB in use = 7.92 MB left = 4088.08 MB needed = 0.51 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 349.336637443354 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.103e-03 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 92955 Total number of batches ... 1465 Average number of points per batch ... 63 Average number of grid points per atom ... 4225 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 23.7 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 .... 546 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 62 Basis Dimension Dim .... 182 Nuclear Repulsion ENuc .... 349.3366374434 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 = 61.999689090 EX = -45.016299334 EC = -2.004251131 EX+EC = -47.020550465 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: 10.6 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 -312.3240284821064847 0.00e+00 9.44e-03 6.32e-02 1.51e-01 0.700 0.2 2 -312.4335521293809848 -1.10e-01 7.05e-03 3.92e-02 7.70e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -312.4739799015548556 -4.04e-02 2.85e-03 1.23e-02 2.61e-02 0.700 0.2 4 -312.4970432994379621 -2.31e-02 4.34e-03 1.91e-02 9.51e-03 0.000 0.1 5 -312.5482723427948599 -5.12e-02 1.12e-03 5.16e-03 6.96e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -312.5487419433541731 -4.70e-04 4.41e-04 2.07e-03 1.43e-03 0.2 *** Restarting incremental Fock matrix formation *** 7 -312.5487771095199037 -3.52e-05 3.17e-04 2.05e-03 3.47e-04 0.1 8 -312.5487696508373006 7.46e-06 1.35e-04 1.54e-03 8.84e-04 0.1 9 -312.5487810606652488 -1.14e-05 1.17e-04 6.60e-04 1.50e-04 0.2 10 -312.5487803854475146 6.75e-07 5.84e-05 3.92e-04 1.27e-04 0.2 11 -312.5487818030167659 -1.42e-06 1.31e-05 7.72e-05 2.02e-05 0.1 12 -312.5487817833331405 1.97e-08 6.68e-06 6.54e-05 4.59e-05 0.1 13 -312.5487818086613174 -2.53e-08 5.39e-06 2.71e-05 9.28e-06 0.1 14 -312.5487818107440603 -2.08e-09 2.94e-06 2.02e-05 7.68e-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 : -312.54878181253224 Eh -8504.88473 eV Components: Nuclear Repulsion : 349.33663744335428 Eh 9505.93318 eV Electronic Energy : -661.88541925588652 Eh -18010.81791 eV One Electron Energy: -1111.52777114571586 Eh -30246.20834 eV Two Electron Energy: 449.64235188982934 Eh 12235.39043 eV Virial components: Potential Energy : -621.67513476864883 Eh -16916.64044 eV Kinetic Energy : 309.12635295611665 Eh 8411.75571 eV Virial Ratio : 2.01107129438719 DFT components: N(Alpha) : 30.999982163655 electrons N(Beta) : 30.999982163655 electrons N(Total) : 61.999964327310 electrons E(X) : -46.098649931668 Eh E(C) : -2.018265420666 Eh E(XC) : -48.116915352334 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0827e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0206e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.9427e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4344e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.6781e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1200e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.893132 -269.2058 1 2.0000 -9.892665 -269.1931 2 2.0000 -9.892639 -269.1924 3 2.0000 -9.892555 -269.1901 4 2.0000 -9.892458 -269.1875 5 2.0000 -9.891665 -269.1659 6 2.0000 -9.884155 -268.9615 7 2.0000 -9.883633 -268.9473 8 2.0000 -0.745915 -20.2974 9 2.0000 -0.716970 -19.5098 10 2.0000 -0.674990 -18.3674 11 2.0000 -0.628221 -17.0948 12 2.0000 -0.563780 -15.3412 13 2.0000 -0.528441 -14.3796 14 2.0000 -0.490478 -13.3466 15 2.0000 -0.480553 -13.0765 16 2.0000 -0.436948 -11.8900 17 2.0000 -0.414501 -11.2791 18 2.0000 -0.411818 -11.2061 19 2.0000 -0.389099 -10.5879 20 2.0000 -0.361484 -9.8365 21 2.0000 -0.356885 -9.7113 22 2.0000 -0.348328 -9.4785 23 2.0000 -0.331487 -9.0202 24 2.0000 -0.313006 -8.5173 25 2.0000 -0.302471 -8.2306 26 2.0000 -0.298191 -8.1142 27 2.0000 -0.277740 -7.5577 28 2.0000 -0.276231 -7.5166 29 2.0000 -0.227131 -6.1806 30 2.0000 -0.220130 -5.9901 31 0.0000 -0.019633 -0.5342 32 0.0000 -0.018469 -0.5026 33 0.0000 0.040407 1.0995 34 0.0000 0.049233 1.3397 35 0.0000 0.060018 1.6332 36 0.0000 0.061781 1.6811 37 0.0000 0.077575 2.1109 38 0.0000 0.082220 2.2373 39 0.0000 0.103539 2.8174 40 0.0000 0.110559 3.0085 41 0.0000 0.117397 3.1945 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.030059 1 C : -0.073392 2 C : 0.045703 3 C : -0.037593 4 C : -0.040399 5 C : 0.069319 6 C : -0.127328 7 C : -0.011440 8 H : 0.015004 9 H : 0.022692 10 H : -0.000586 11 H : 0.003353 12 H : 0.021661 13 H : 0.014279 14 H : 0.021357 15 H : 0.012059 16 H : 0.014120 17 H : 0.026447 18 H : 0.002564 19 H : 0.015337 20 H : 0.014327 21 H : 0.022574 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.112773 s : 3.112773 pz : 1.010415 p : 2.893873 px : 0.968427 py : 0.915031 dz2 : 0.001386 d : 0.023412 dxz : 0.004911 dyz : 0.001356 dx2y2 : 0.007175 dxy : 0.008584 1 C s : 3.164768 s : 3.164768 pz : 0.959767 p : 2.874571 px : 0.979527 py : 0.935277 dz2 : 0.002082 d : 0.034053 dxz : 0.007886 dyz : 0.003152 dx2y2 : 0.010282 dxy : 0.010652 2 C s : 2.975366 s : 2.975366 pz : 0.990296 p : 2.943289 px : 0.966520 py : 0.986473 dz2 : 0.006792 d : 0.035642 dxz : 0.008967 dyz : 0.005081 dx2y2 : 0.005841 dxy : 0.008961 3 C s : 3.032756 s : 3.032756 pz : 0.994360 p : 2.970475 px : 0.969652 py : 1.006463 dz2 : 0.007579 d : 0.034363 dxz : 0.007957 dyz : 0.004420 dx2y2 : 0.005677 dxy : 0.008729 4 C s : 3.022979 s : 3.022979 pz : 0.994209 p : 2.982224 px : 0.979009 py : 1.009006 dz2 : 0.006344 d : 0.035196 dxz : 0.008754 dyz : 0.005417 dx2y2 : 0.005669 dxy : 0.009012 5 C s : 2.958429 s : 2.958429 pz : 1.002170 p : 2.937466 px : 0.977418 py : 0.957878 dz2 : 0.008703 d : 0.034785 dxz : 0.006970 dyz : 0.004277 dx2y2 : 0.004890 dxy : 0.009946 6 C s : 3.178924 s : 3.178924 pz : 0.970737 p : 2.914226 px : 0.980905 py : 0.962584 dz2 : 0.002829 d : 0.034178 dxz : 0.007199 dyz : 0.002301 dx2y2 : 0.009139 dxy : 0.012711 7 C s : 3.096329 s : 3.096329 pz : 1.013964 p : 2.890903 px : 0.987534 py : 0.889406 dz2 : 0.001438 d : 0.024207 dxz : 0.005041 dyz : 0.000695 dx2y2 : 0.007372 dxy : 0.009662 8 H s : 0.960533 s : 0.960533 pz : 0.006787 p : 0.024463 px : 0.005210 py : 0.012465 9 H s : 0.953335 s : 0.953335 pz : 0.005772 p : 0.023973 px : 0.009131 py : 0.009071 10 H s : 0.977330 s : 0.977330 pz : 0.006430 p : 0.023256 px : 0.004729 py : 0.012096 11 H s : 0.974184 s : 0.974184 pz : 0.005372 p : 0.022463 px : 0.006412 py : 0.010678 12 H s : 0.956192 s : 0.956192 pz : 0.010486 p : 0.022148 px : 0.006589 py : 0.005073 13 H s : 0.963809 s : 0.963809 pz : 0.010670 p : 0.021913 px : 0.006514 py : 0.004729 14 H s : 0.955810 s : 0.955810 pz : 0.005343 p : 0.022832 px : 0.006842 py : 0.010648 15 H s : 0.966077 s : 0.966077 pz : 0.005896 p : 0.021863 px : 0.006157 py : 0.009810 16 H s : 0.964106 s : 0.964106 pz : 0.010429 p : 0.021774 px : 0.006343 py : 0.005002 17 H s : 0.951444 s : 0.951444 pz : 0.011707 p : 0.022109 px : 0.005593 py : 0.004810 18 H s : 0.975353 s : 0.975353 pz : 0.004494 p : 0.022083 px : 0.007843 py : 0.009746 19 H s : 0.961807 s : 0.961807 pz : 0.004977 p : 0.022856 px : 0.006820 py : 0.011059 20 H s : 0.960951 s : 0.960951 pz : 0.005722 p : 0.024722 px : 0.006789 py : 0.012211 21 H s : 0.953136 s : 0.953136 pz : 0.006173 p : 0.024289 px : 0.006958 py : 0.011158 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.071572 1 C : -0.027030 2 C : -0.045790 3 C : -0.040512 4 C : -0.041060 5 C : -0.046976 6 C : -0.031075 7 C : -0.067254 8 H : 0.020981 9 H : 0.023357 10 H : 0.022200 11 H : 0.028738 12 H : 0.037176 13 H : 0.029173 14 H : 0.023095 15 H : 0.026839 16 H : 0.025461 17 H : 0.033470 18 H : 0.029951 19 H : 0.023037 20 H : 0.022300 21 H : 0.025491 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.890180 s : 2.890180 pz : 1.011867 p : 3.115717 px : 1.070813 py : 1.033037 dz2 : 0.004179 d : 0.065675 dxz : 0.011067 dyz : 0.003926 dx2y2 : 0.022287 dxy : 0.024216 1 C s : 2.875964 s : 2.875964 pz : 0.952419 p : 3.061550 px : 1.081153 py : 1.027979 dz2 : 0.005418 d : 0.089515 dxz : 0.017751 dyz : 0.007252 dx2y2 : 0.028940 dxy : 0.030155 2 C s : 2.833632 s : 2.833632 pz : 1.039071 p : 3.118141 px : 1.031160 py : 1.047910 dz2 : 0.016035 d : 0.094017 dxz : 0.025777 dyz : 0.012762 dx2y2 : 0.013552 dxy : 0.025891 3 C s : 2.839911 s : 2.839911 pz : 1.041387 p : 3.111961 px : 1.024652 py : 1.045923 dz2 : 0.018613 d : 0.088639 dxz : 0.022515 dyz : 0.010108 dx2y2 : 0.012878 dxy : 0.024526 4 C s : 2.842643 s : 2.842643 pz : 1.045984 p : 3.108148 px : 1.025334 py : 1.036830 dz2 : 0.015964 d : 0.090268 dxz : 0.024026 dyz : 0.012839 dx2y2 : 0.012318 dxy : 0.025121 5 C s : 2.836229 s : 2.836229 pz : 1.042209 p : 3.119639 px : 1.036271 py : 1.041159 dz2 : 0.021867 d : 0.091108 dxz : 0.020461 dyz : 0.009920 dx2y2 : 0.011312 dxy : 0.027548 6 C s : 2.879822 s : 2.879822 pz : 0.949371 p : 3.062052 px : 1.083255 py : 1.029425 dz2 : 0.006846 d : 0.089201 dxz : 0.015461 dyz : 0.005188 dx2y2 : 0.025992 dxy : 0.035714 7 C s : 2.883352 s : 2.883352 pz : 1.003050 p : 3.115657 px : 1.080487 py : 1.032120 dz2 : 0.004439 d : 0.068244 dxz : 0.011091 dyz : 0.002082 dx2y2 : 0.022536 dxy : 0.028096 8 H s : 0.908230 s : 0.908230 pz : 0.020191 p : 0.070789 px : 0.012565 py : 0.038033 9 H s : 0.906372 s : 0.906372 pz : 0.017150 p : 0.070271 px : 0.025627 py : 0.027495 10 H s : 0.908175 s : 0.908175 pz : 0.018570 p : 0.069625 px : 0.014421 py : 0.036634 11 H s : 0.906468 s : 0.906468 pz : 0.014989 p : 0.064795 px : 0.017358 py : 0.032448 12 H s : 0.900379 s : 0.900379 pz : 0.030567 p : 0.062444 px : 0.019001 py : 0.012876 13 H s : 0.905997 s : 0.905997 pz : 0.033025 p : 0.064829 px : 0.019029 py : 0.012774 14 H s : 0.908517 s : 0.908517 pz : 0.014732 p : 0.068388 px : 0.020421 py : 0.033236 15 H s : 0.908435 s : 0.908435 pz : 0.015823 p : 0.064726 px : 0.019027 py : 0.029876 16 H s : 0.909847 s : 0.909847 pz : 0.032239 p : 0.064692 px : 0.018324 py : 0.014128 17 H s : 0.901848 s : 0.901848 pz : 0.035173 p : 0.064682 px : 0.016591 py : 0.012918 18 H s : 0.905902 s : 0.905902 pz : 0.012059 p : 0.064147 px : 0.023210 py : 0.028878 19 H s : 0.908421 s : 0.908421 pz : 0.014382 p : 0.068542 px : 0.019754 py : 0.034406 20 H s : 0.906162 s : 0.906162 pz : 0.016919 p : 0.071539 px : 0.017306 py : 0.037314 21 H s : 0.903968 s : 0.903968 pz : 0.018296 p : 0.070541 px : 0.018355 py : 0.033890 ***************************** * 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 6.0301 6.0000 -0.0301 3.9363 3.9363 0.0000 1 C 6.0734 6.0000 -0.0734 4.0923 4.0923 0.0000 2 C 5.9543 6.0000 0.0457 3.9918 3.9918 -0.0000 3 C 6.0376 6.0000 -0.0376 4.0786 4.0786 0.0000 4 C 6.0404 6.0000 -0.0404 4.0887 4.0887 0.0000 5 C 5.9307 6.0000 0.0693 3.9757 3.9757 0.0000 6 C 6.1273 6.0000 -0.1273 4.1247 4.1247 -0.0000 7 C 6.0114 6.0000 -0.0114 3.9404 3.9404 -0.0000 8 H 0.9850 1.0000 0.0150 0.9870 0.9870 -0.0000 9 H 0.9773 1.0000 0.0227 0.9746 0.9746 -0.0000 10 H 1.0006 1.0000 -0.0006 0.9829 0.9829 0.0000 11 H 0.9966 1.0000 0.0034 0.9960 0.9960 0.0000 12 H 0.9783 1.0000 0.0217 0.9797 0.9797 0.0000 13 H 0.9857 1.0000 0.0143 0.9828 0.9828 0.0000 14 H 0.9786 1.0000 0.0214 0.9915 0.9915 0.0000 15 H 0.9879 1.0000 0.0121 0.9782 0.9782 -0.0000 16 H 0.9859 1.0000 0.0141 0.9868 0.9868 -0.0000 17 H 0.9736 1.0000 0.0264 0.9795 0.9795 0.0000 18 H 0.9974 1.0000 0.0026 0.9892 0.9892 0.0000 19 H 0.9847 1.0000 0.0153 0.9843 0.9843 0.0000 20 H 0.9857 1.0000 0.0143 0.9882 0.9882 -0.0000 21 H 0.9774 1.0000 0.0226 0.9752 0.9752 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.9954 B( 0-C , 8-H ) : 0.9420 B( 0-C , 9-H ) : 0.9465 B( 1-C , 2-C ) : 1.0670 B( 1-C , 10-H ) : 0.9614 B( 2-C , 3-C ) : 1.0839 B( 2-C , 11-H ) : 0.9274 B( 2-C , 12-H ) : 0.9046 B( 3-C , 4-C ) : 1.0989 B( 3-C , 13-H ) : 0.9295 B( 3-C , 14-H ) : 0.9292 B( 4-C , 5-C ) : 1.0809 B( 4-C , 15-H ) : 0.9236 B( 4-C , 16-H ) : 0.9306 B( 5-C , 6-C ) : 1.0636 B( 5-C , 17-H ) : 0.9120 B( 5-C , 18-H ) : 0.9199 B( 6-C , 7-C ) : 2.0121 B( 6-C , 19-H ) : 0.9519 B( 7-C , 20-H ) : 0.9385 B( 7-C , 21-H ) : 0.9436 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.648 sec Sum of individual times .... 2.527 sec ( 95.5%) SCF preparation .... 0.438 sec ( 16.6%) Fock matrix formation .... 1.859 sec ( 70.2%) Startup .... 0.003 sec ( 0.2% of F) Split-RI-J .... 0.659 sec ( 35.4% of F) XC integration .... 1.216 sec ( 65.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.351 sec ( 28.8% of XC) Density eval. .... 0.191 sec ( 15.7% of XC) XC-Functional eval. .... 0.060 sec ( 5.0% of XC) XC-Potential eval. .... 0.255 sec ( 20.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.033 sec ( 1.3%) Total Energy calculation .... 0.011 sec ( 0.4%) Population analysis .... 0.012 sec ( 0.4%) Orbital Transformation .... 0.015 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.085 sec ( 3.2%) SOSCF solution .... 0.072 sec ( 2.7%) Finished LeanSCF after 2.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.017423812 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.566205624566 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000371113 -0.000047476 0.000069521 2 C : 0.000228481 -0.000133805 0.000170288 3 C : 0.000138983 0.000081086 0.000177513 4 C : 0.000066420 -0.000045513 -0.000035609 5 C : -0.000002636 0.000271601 -0.000036430 6 C : -0.000124824 0.000141796 -0.000223453 7 C : -0.000286058 -0.000144603 -0.000108249 8 C : -0.000420087 -0.000121663 -0.000011827 9 H : 0.000095151 -0.000008289 0.000013367 10 H : 0.000062899 -0.000021380 0.000007406 11 H : 0.000057172 -0.000049719 0.000048671 12 H : 0.000051387 0.000015079 0.000033615 13 H : 0.000020606 0.000008636 0.000079882 14 H : 0.000035947 -0.000007957 -0.000048936 15 H : 0.000026982 -0.000040049 0.000019046 16 H : -0.000003553 0.000089558 -0.000034306 17 H : -0.000010816 0.000074261 0.000024386 18 H : -0.000015999 0.000026369 -0.000086785 19 H : -0.000036037 0.000038280 -0.000038385 20 H : -0.000096509 -0.000071338 -0.000032767 21 H : -0.000089029 -0.000020924 0.000002390 22 H : -0.000069593 -0.000033952 0.000010660 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 ... 0.0009343329 RMS gradient ... 0.0001150084 MAX gradient ... 0.0004200872 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.018515202 0.008889288 -0.004307913 2 C : -0.025493897 -0.005426629 0.002784727 3 C : 0.013313128 0.003064485 -0.018631317 4 C : -0.008209928 -0.021476428 0.007885044 5 C : 0.002314148 0.000388060 0.008773737 6 C : 0.014763123 -0.006628465 -0.000343436 7 C : -0.010321050 -0.002072137 0.007839025 8 C : -0.007555837 0.012169167 -0.002809485 9 H : -0.013742643 -0.008582333 0.004353250 10 H : -0.012502016 0.002803378 -0.000051989 11 H : 0.007287879 0.013363461 -0.005560064 12 H : -0.001136046 -0.006108988 0.000157218 13 H : -0.003099979 -0.002412764 0.003640664 14 H : 0.001046164 0.007678493 0.001132902 15 H : 0.001092871 0.006722210 -0.003415238 16 H : -0.004538028 -0.001479809 -0.004249373 17 H : -0.002568191 0.000857001 -0.003926231 18 H : -0.002981475 -0.002321857 0.000966284 19 H : 0.000779195 -0.000773178 0.009774839 20 H : 0.002073202 0.006479464 -0.000469854 21 H : 0.015790167 -0.010016344 0.000296710 22 H : 0.015174009 0.004883925 -0.003839499 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000789872 -0.0004383044 -0.0003362089 Norm of the Cartesian gradient ... 0.0686841995 RMS gradient ... 0.0084544405 MAX gradient ... 0.0254938971 ------- TIMINGS ------- Total SCF gradient time .... 0.817 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.038 sec ( 4.6%) RI-J Coulomb gradient .... 0.173 sec ( 21.1%) XC gradient .... 0.561 sec ( 68.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.6 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 .... 22 Number of internal coordinates .... 93 Current Energy .... -312.566205625 Eh Current gradient norm .... 0.068684199 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 .... 0.967133542 Lowest eigenvalues of augmented Hessian: -0.018978306 0.012306903 0.012857965 0.013117961 0.014103228 Length of the computed step .... 0.262909893 The final length of the internal step .... 0.262909893 Converting the step to Cartesian space: Initial RMS(Int)= 0.0272624859 Transforming coordinates: Iter 0: RMS(Cart)= 0.1224372548 RMS(Int)= 1.1281990805 Iter 5: RMS(Cart)= 0.0000000173 RMS(Int)= 0.0000000108 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0087690217 0.0001000000 NO MAX gradient 0.0276132500 0.0003000000 NO RMS step 0.0272624859 0.0020000000 NO MAX step 0.0654325245 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0346 Max(Angles) 3.54 Max(Dihed) 3.56 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) 1.3464 -0.006902 0.0049 1.3513 2. B(C 2,C 1) 1.4661 -0.026218 0.0282 1.4943 3. B(C 3,C 2) 1.5096 -0.021677 0.0272 1.5368 4. B(C 4,C 3) 1.5165 -0.015262 0.0196 1.5361 5. B(C 5,C 4) 1.5093 -0.027613 0.0346 1.5440 6. B(C 6,C 5) 1.4885 -0.016989 0.0198 1.5083 7. B(C 7,C 6) 1.3293 -0.023673 0.0157 1.3450 8. B(H 8,C 0) 1.0841 -0.012224 0.0167 1.1008 9. B(H 9,C 0) 1.0843 -0.010554 0.0144 1.0987 10. B(H 10,C 1) 1.0822 -0.015919 0.0216 1.1039 11. B(H 11,C 2) 1.1007 -0.005675 0.0082 1.1090 12. B(H 12,C 2) 1.1243 0.004085 -0.0064 1.1179 13. B(H 13,C 3) 1.1106 -0.001479 0.0022 1.1128 14. B(H 14,C 3) 1.0957 -0.007063 0.0101 1.1058 15. B(H 15,C 4) 1.1088 -0.001896 0.0028 1.1117 16. B(H 16,C 4) 1.1087 -0.001883 0.0028 1.1115 17. B(H 17,C 5) 1.1105 -0.001644 0.0025 1.1130 18. B(H 18,C 5) 1.1100 -0.001281 0.0019 1.1119 19. B(H 19,C 6) 1.0973 -0.004503 0.0064 1.1038 20. B(H 20,C 7) 1.0784 -0.015851 0.0212 1.0997 21. B(H 21,C 7) 1.0826 -0.012310 0.0167 1.0994 22. A(C 1,C 0,H 9) 120.24 -0.002077 0.45 120.69 23. A(C 1,C 0,H 8) 115.35 -0.010724 1.74 117.09 24. A(H 8,C 0,H 9) 124.41 0.012801 -2.19 122.22 25. A(C 0,C 1,H 10) 119.32 0.004742 -0.56 118.76 26. A(C 0,C 1,C 2) 120.83 -0.015690 2.15 122.98 27. A(C 2,C 1,H 10) 119.85 0.010948 -1.59 118.26 28. A(C 3,C 2,H 11) 109.42 0.000548 -0.18 109.24 29. A(C 1,C 2,H 11) 109.42 -0.000065 -0.01 109.40 30. A(C 1,C 2,H 12) 108.36 -0.000638 0.36 108.72 31. A(C 1,C 2,C 3) 114.62 -0.000882 0.31 114.93 32. A(H 11,C 2,H 12) 107.83 0.002424 -0.90 106.92 33. A(C 3,C 2,H 12) 106.95 -0.001194 0.37 107.32 34. A(C 2,C 3,C 4) 107.79 -0.020669 3.54 111.33 35. A(H 13,C 3,H 14) 109.50 0.002734 -1.54 107.96 36. A(C 4,C 3,H 14) 111.94 0.001768 -0.81 111.13 37. A(C 2,C 3,H 14) 113.13 0.010248 -1.87 111.26 38. A(C 4,C 3,H 13) 106.53 0.002117 0.64 107.17 39. A(C 2,C 3,H 13) 107.66 0.003275 0.26 107.92 40. A(H 15,C 4,H 16) 107.23 0.001909 -0.88 106.34 41. A(C 5,C 4,H 16) 107.43 -0.002408 0.29 107.72 42. A(C 3,C 4,H 16) 112.55 0.008832 -1.34 111.21 43. A(C 5,C 4,H 15) 106.73 0.001345 0.39 107.12 44. A(C 3,C 4,H 15) 110.60 0.010514 -1.75 108.85 45. A(C 3,C 4,C 5) 112.00 -0.020014 3.26 115.27 46. A(C 6,C 5,H 18) 106.90 -0.002814 0.62 107.52 47. A(C 4,C 5,H 18) 105.78 -0.002858 1.34 107.13 48. A(C 6,C 5,H 17) 109.60 0.001850 -0.32 109.28 49. A(C 4,C 5,H 17) 112.53 0.010190 -1.88 110.64 50. A(C 4,C 5,C 6) 112.00 -0.015375 2.58 114.58 51. A(H 17,C 5,H 18) 109.80 0.008697 -2.27 107.53 52. A(C 5,C 6,C 7) 122.38 -0.009918 1.34 123.72 53. A(C 7,C 6,H 19) 122.04 0.010065 -1.43 120.60 54. A(C 5,C 6,H 19) 115.59 -0.000146 0.10 115.68 55. A(H 20,C 7,H 21) 125.16 0.014122 -2.39 122.77 56. A(C 6,C 7,H 21) 117.57 -0.008022 1.34 118.91 57. A(C 6,C 7,H 20) 117.27 -0.006100 1.05 118.32 58. D(H 10,C 1,C 0,H 9) -0.00 0.000400 -0.29 -0.29 59. D(H 10,C 1,C 0,H 8) -180.00 0.000273 -0.17 -180.17 60. D(C 2,C 1,C 0,H 8) -0.00 -0.000631 0.53 0.52 61. D(C 2,C 1,C 0,H 9) 180.00 -0.000504 0.40 180.40 62. D(C 3,C 2,C 1,C 0) 119.99 0.000934 -0.55 119.44 63. D(H 11,C 2,C 1,C 0) -3.34 0.000900 -0.53 -3.86 64. D(H 12,C 2,C 1,C 0) -120.66 -0.001603 0.36 -120.30 65. D(H 11,C 2,C 1,H 10) 176.66 -0.000009 0.17 176.84 66. D(C 3,C 2,C 1,H 10) -60.01 0.000025 0.14 -59.87 67. D(H 13,C 3,C 2,H 11) 57.88 -0.004182 1.96 59.84 68. D(C 4,C 3,C 2,H 12) 59.86 0.004481 -1.64 58.22 69. D(C 4,C 3,C 2,H 11) -56.68 0.001991 -0.68 -57.36 70. D(H 13,C 3,C 2,C 1) -65.45 -0.003887 1.90 -63.55 71. D(H 13,C 3,C 2,H 12) 174.42 -0.001692 1.00 175.42 72. D(C 4,C 3,C 2,C 1) 179.99 0.002286 -0.74 179.26 73. D(H 15,C 4,C 3,H 14) -173.87 0.000763 -1.48 -175.35 74. D(H 15,C 4,C 3,H 13) -54.21 0.006446 -3.41 -57.62 75. D(H 15,C 4,C 3,C 2) 61.10 0.001357 -1.09 60.01 76. D(C 5,C 4,C 3,H 14) -54.96 -0.003566 -0.03 -54.98 77. D(C 5,C 4,C 3,H 13) 64.71 0.002117 -1.96 62.75 78. D(C 5,C 4,C 3,C 2) -179.99 -0.002972 0.36 -179.62 79. D(H 17,C 5,C 4,H 15) 57.16 -0.000281 2.26 59.43 80. D(H 17,C 5,C 4,C 3) -64.01 -0.002191 2.22 -61.79 81. D(C 6,C 5,C 4,H 16) -64.09 -0.000188 1.69 -62.39 82. D(C 6,C 5,C 4,H 15) -178.83 -0.001891 2.38 -176.44 83. D(H 17,C 5,C 4,H 16) 171.90 0.001423 1.58 173.48 84. D(C 6,C 5,C 4,C 3) 60.00 -0.003802 2.33 62.33 85. D(H 19,C 6,C 5,C 4) -60.02 -0.001899 -0.80 -60.81 86. D(C 7,C 6,C 5,H 18) 4.56 0.009162 -3.56 0.99 87. D(C 7,C 6,C 5,H 17) -114.39 -0.000600 -1.04 -115.42 88. D(C 7,C 6,C 5,C 4) 119.99 -0.004061 -0.22 119.77 89. D(H 19,C 6,C 5,H 17) 65.61 0.001562 -1.62 64.00 90. D(H 21,C 7,C 6,H 19) 0.00 -0.001403 0.54 0.54 91. D(H 21,C 7,C 6,C 5) -180.00 0.000897 -0.08 -180.08 92. D(H 20,C 7,C 6,H 19) -180.00 -0.001370 0.51 -179.49 93. D(H 20,C 7,C 6,C 5) 0.00 0.000930 -0.11 -0.11 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.774 %) Internal coordinates : 0.000 s ( 2.948 %) B/P matrices and projection : 0.001 s (35.114 %) Hessian update/contruction : 0.000 s (10.243 %) Making the step : 0.001 s (30.656 %) Converting the step to Cartesian: 0.000 s ( 3.685 %) Storing new data : 0.000 s ( 1.105 %) Checking convergence : 0.000 s ( 0.958 %) Final printing : 0.000 s (14.480 %) Total time : 0.003 s Time for energy+gradient : 6.172 s Time for complete geometry iter : 6.749 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.916208 -0.500743 1.199680 C 2.598745 -0.717566 1.407426 C 1.548603 0.300430 1.101032 C 0.505698 -0.137664 0.060748 C -0.541348 0.960963 -0.176440 C -1.641597 0.611811 -1.201804 C -2.507014 -0.562270 -0.817594 C -3.838430 -0.483247 -0.644248 H 4.204767 0.480927 0.793642 H 4.656103 -1.278889 1.432586 H 2.278376 -1.693681 1.811240 H 2.032756 1.238242 0.760576 H 0.997580 0.542098 2.043188 H 1.034263 -0.300155 -0.904927 H 0.025237 -1.090344 0.351139 H -0.025998 1.873649 -0.546846 H -1.043197 1.248929 0.772632 H -1.198078 0.428965 -2.206121 H -2.303583 1.501284 -1.285557 H -1.979947 -1.523763 -0.690745 H -4.326316 0.491651 -0.788423 H -4.392828 -1.390630 -0.365088 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.400561 -0.946267 2.267066 1 C 6.0000 0 12.011 4.910916 -1.356002 2.659650 2 C 6.0000 0 12.011 2.926435 0.567730 2.080648 3 C 6.0000 0 12.011 0.955631 -0.260148 0.114798 4 C 6.0000 0 12.011 -1.022999 1.815956 -0.333423 5 C 6.0000 0 12.011 -3.102168 1.156155 -2.271081 6 C 6.0000 0 12.011 -4.737570 -1.062537 -1.545028 7 C 6.0000 0 12.011 -7.253582 -0.913204 -1.217453 8 H 1.0000 0 1.008 7.945858 0.908821 1.499766 9 H 1.0000 0 1.008 8.798760 -2.416750 2.707196 10 H 1.0000 0 1.008 4.305508 -3.200593 3.422748 11 H 1.0000 0 1.008 3.841352 2.339938 1.437280 12 H 1.0000 0 1.008 1.885152 1.024417 3.861065 13 H 1.0000 0 1.008 1.954475 -0.567210 -1.710064 14 H 1.0000 0 1.008 0.047690 -2.060452 0.663557 15 H 1.0000 0 1.008 -0.049129 3.540684 -1.033389 16 H 1.0000 0 1.008 -1.971357 2.360134 1.460062 17 H 1.0000 0 1.008 -2.264039 0.810626 -4.168964 18 H 1.0000 0 1.008 -4.353141 2.837016 -2.429351 19 H 1.0000 0 1.008 -3.741557 -2.879495 -1.305319 20 H 1.0000 0 1.008 -8.175553 0.929086 -1.489903 21 H 1.0000 0 1.008 -8.301243 -2.627909 -0.689916 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.351251418684 0.00000000 0.00000000 C 2 1 0 1.494319510423 122.98006527 0.00000000 C 3 2 1 1.536803729273 114.92911761 119.43878590 C 4 3 2 1.536081160907 111.29735292 179.24449318 C 5 4 3 1.543964671433 115.24876756 180.38346859 C 6 5 4 1.508320897155 114.56534081 62.30690667 C 7 6 5 1.344976818734 123.71573011 119.78427012 H 1 2 3 1.100821809306 117.08918821 0.52691144 H 1 2 3 1.098727532723 120.68644149 180.39917636 H 2 1 3 1.103858238391 118.75746940 179.30384898 H 3 2 1 1.108966214771 109.40482057 356.14046046 H 3 2 1 1.117894440959 108.71509615 239.70323464 H 4 3 2 1.112794787128 107.86105510 296.46276821 H 4 3 2 1.105788961984 111.26555485 54.70390954 H 5 4 3 1.111658043414 108.82350481 60.04896124 H 5 4 3 1.111536998606 111.17399814 303.27103060 H 6 5 4 1.113010971922 110.63662783 298.21062954 H 6 5 4 1.111936463067 107.06020337 181.36026992 H 7 6 5 1.103793065829 115.68038113 299.19134961 H 8 7 6 1.099656491399 118.31956245 359.89081543 H 8 7 6 1.099377826214 118.90980829 179.92109595 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.553495119386 0.00000000 0.00000000 C 2 1 0 2.823854631274 122.98006527 0.00000000 C 3 2 1 2.904138169914 114.92911761 119.43878590 C 4 3 2 2.902772713590 111.29735292 179.24449318 C 5 4 3 2.917670389458 115.24876756 180.38346859 C 6 5 4 2.850313417693 114.56534081 62.30690667 C 7 6 5 2.541637843880 123.71573011 119.78427012 H 1 2 3 2.080251741835 117.08918821 0.52691144 H 1 2 3 2.076294132646 120.68644149 180.39917636 H 2 1 3 2.085989761232 118.75746940 179.30384898 H 3 2 1 2.095642437689 109.40482057 356.14046046 H 3 2 1 2.112514340045 108.71509615 239.70323464 H 4 3 2 2.102877390927 107.86105510 296.46276821 H 4 3 2 2.089638300064 111.26555485 54.70390954 H 5 4 3 2.100729256624 108.82350481 60.04896124 H 5 4 3 2.100500515087 111.17399814 303.27103060 H 6 5 4 2.103285920983 110.63662783 298.21062954 H 6 5 4 2.101255393518 107.06020337 181.36026992 H 7 6 5 2.085866602939 115.68038113 299.19134961 H 8 7 6 2.078049610133 118.31956245 359.89081543 H 8 7 6 2.077523009250 118.90980829 179.92109595 ************************************************************ * 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 ... 22 Number of basis functions ... 182 Number of shells ... 90 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 ... 546 # of shells in Aux-J ... 190 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3591 Total number of primitive shell pairs ... 14007 Primitive shell pairs kept ... 8998 la=0 lb=0: 1244 shell pairs la=1 lb=0: 1372 shell pairs la=1 lb=1: 397 shell pairs la=2 lb=0: 353 shell pairs la=2 lb=1: 197 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 182 fit in memory :Max Core in MB = 4096.00 MB in use = 8.11 MB left = 4087.89 MB needed = 0.51 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.657618031623 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.345e-03 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 93094 Total number of batches ... 1467 Average number of points per batch ... 63 Average number of grid points per atom ... 4232 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.8 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 -312.5570869615555125 0.00e+00 9.32e-04 3.72e-03 1.38e-02 0.700 0.3 2 -312.5581068218801306 -1.02e-03 8.41e-04 3.37e-03 1.06e-02 0.700 0.3 ***Turning on AO-DIIS*** 3 -312.5588673956527259 -7.61e-04 6.43e-04 2.52e-03 7.64e-03 0.700 0.1 4 -312.5594004989126802 -5.33e-04 1.57e-03 6.16e-03 5.41e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -312.5606471382506584 -1.25e-03 7.39e-05 5.88e-04 4.66e-04 0.4 *** Restarting incremental Fock matrix formation *** 6 -312.5606482903107803 -1.15e-06 6.29e-05 5.97e-04 6.14e-05 0.1 7 -312.5606480409349501 2.49e-07 3.33e-05 3.65e-04 1.08e-04 0.2 8 -312.5606486891875306 -6.48e-07 1.83e-05 2.48e-04 5.16e-05 0.2 9 -312.5606485786659618 1.11e-07 1.33e-05 1.75e-04 1.12e-04 0.3 10 -312.5606487117835854 -1.33e-07 1.65e-06 1.72e-05 1.58e-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 : -312.56064871079803 Eh -8505.20765 eV Components: Nuclear Repulsion : 341.65761803162280 Eh 9296.97644 eV Electronic Energy : -654.21826674242084 Eh -17802.18408 eV One Electron Energy: -1096.28915310675529 Eh -29831.54446 eV Two Electron Energy: 442.07088636433446 Eh 12029.36038 eV Virial components: Potential Energy : -621.21924352593157 Eh -16904.23501 eV Kinetic Energy : 308.65859481513354 Eh 8399.02736 eV Virial Ratio : 2.01264197388704 DFT components: N(Alpha) : 30.999970330251 electrons N(Beta) : 30.999970330251 electrons N(Total) : 61.999940660503 electrons E(X) : -45.988521867985 Eh E(C) : -2.008372620789 Eh E(XC) : -47.996894488775 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3312e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7220e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6465e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.6605e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5789e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.1652e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 3.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016885020 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.577533730564 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000363101 -0.000052436 0.000063388 2 C : 0.000213561 -0.000126339 0.000160618 3 C : 0.000115748 0.000079350 0.000166684 4 C : 0.000075086 -0.000035847 -0.000024829 5 C : -0.000000807 0.000261901 -0.000033163 6 C : -0.000113338 0.000137929 -0.000216003 7 C : -0.000287511 -0.000145841 -0.000109395 8 C : -0.000393349 -0.000117566 -0.000009189 9 H : 0.000090833 -0.000006955 0.000009580 10 H : 0.000060829 -0.000021482 0.000006186 11 H : 0.000054601 -0.000049776 0.000047233 12 H : 0.000047357 0.000019131 0.000031872 13 H : 0.000016279 0.000009962 0.000076901 14 H : 0.000035076 -0.000007889 -0.000048204 15 H : 0.000028115 -0.000040050 0.000021352 16 H : -0.000005340 0.000084121 -0.000031834 17 H : -0.000011299 0.000071211 0.000026494 18 H : -0.000015128 0.000024318 -0.000084197 19 H : -0.000031623 0.000038380 -0.000037414 20 H : -0.000093110 -0.000073533 -0.000029632 21 H : -0.000085663 -0.000018100 0.000003347 22 H : -0.000063418 -0.000030489 0.000010205 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 ... 0.0008965940 RMS gradient ... 0.0001103631 MAX gradient ... 0.0003933487 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.014749670 0.002677472 -0.002099552 2 C : -0.011872846 -0.000868524 0.002978295 3 C : 0.007673002 0.003274121 -0.006034578 4 C : -0.002597425 -0.012146092 0.005624678 5 C : 0.002473423 0.003148786 0.004927272 6 C : 0.005076063 -0.000854825 -0.005734555 7 C : -0.004201929 -0.005359372 0.003206547 8 C : -0.011098004 0.005103644 -0.000469698 9 H : -0.007864456 0.001110779 0.000322721 10 H : -0.004081800 -0.002536061 0.001149425 11 H : 0.002696257 0.000671462 -0.000405634 12 H : -0.000019595 -0.001574559 -0.000424008 13 H : -0.001286261 -0.001228517 0.000911462 14 H : 0.000804934 0.005079146 -0.000313630 15 H : 0.000138452 0.002482741 -0.001596070 16 H : -0.001106480 -0.000532640 -0.001988339 17 H : -0.001509912 0.001159080 -0.001797907 18 H : -0.002057863 -0.000326694 -0.000239483 19 H : -0.000968127 0.000097984 0.004055905 20 H : 0.001848565 0.002333457 -0.000661843 21 H : 0.006795605 0.001450162 -0.001324467 22 H : 0.006408726 -0.003161551 -0.000086543 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000203422 -0.0004581665 -0.0002480745 Norm of the Cartesian gradient ... 0.0354875943 RMS gradient ... 0.0043682209 MAX gradient ... 0.0147496701 ------- TIMINGS ------- Total SCF gradient time .... 0.788 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.035 sec ( 4.4%) RI-J Coulomb gradient .... 0.170 sec ( 21.6%) XC gradient .... 0.543 sec ( 68.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 93 Current Energy .... -312.577533731 Eh Current gradient norm .... 0.035487594 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 .... 0.985741287 Lowest eigenvalues of augmented Hessian: -0.003213824 0.012313641 0.012861290 0.013050898 0.014058327 Length of the computed step .... 0.170701979 The final length of the internal step .... 0.170701979 Converting the step to Cartesian space: Initial RMS(Int)= 0.0177009707 Transforming coordinates: Iter 0: RMS(Cart)= 0.0474126192 RMS(Int)= 0.0177572322 Iter 5: RMS(Cart)= 0.0000000103 RMS(Int)= 0.0000000090 done Storing new coordinates .... done The predicted energy change is .... -0.001653736 Previously predicted energy change .... -0.010145059 Actually observed energy change .... -0.011328106 Ratio of predicted to observed change .... 1.116613143 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0113281060 0.0000050000 NO RMS gradient 0.0025868542 0.0001000000 NO MAX gradient 0.0097066637 0.0003000000 NO RMS step 0.0177009707 0.0020000000 NO MAX step 0.0526778081 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0093 Max(Angles) 2.40 Max(Dihed) 3.02 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) 1.3513 0.003040 -0.0023 1.3489 2. B(C 2,C 1) 1.4943 -0.004804 0.0093 1.5036 3. B(C 3,C 2) 1.5368 -0.002014 0.0057 1.5425 4. B(C 4,C 3) 1.5361 0.001066 -0.0001 1.5359 5. B(C 5,C 4) 1.5440 -0.000298 0.0035 1.5474 6. B(C 6,C 5) 1.5083 0.000042 0.0016 1.5100 7. B(C 7,C 6) 1.3450 -0.002125 0.0033 1.3483 8. B(H 8,C 0) 1.1008 -0.001185 0.0036 1.1044 9. B(H 9,C 0) 1.0987 -0.000711 0.0025 1.1012 10. B(H 10,C 1) 1.1039 -0.001528 0.0046 1.1084 11. B(H 11,C 2) 1.1090 -0.001208 0.0030 1.1120 12. B(H 12,C 2) 1.1179 0.001135 -0.0029 1.1150 13. B(H 13,C 3) 1.1128 -0.000087 0.0004 1.1132 14. B(H 14,C 3) 1.1058 -0.002619 0.0058 1.1116 15. B(H 15,C 4) 1.1117 -0.000289 0.0008 1.1125 16. B(H 16,C 4) 1.1115 -0.000552 0.0013 1.1129 17. B(H 17,C 5) 1.1130 -0.000553 0.0013 1.1143 18. B(H 18,C 5) 1.1119 0.000350 -0.0005 1.1114 19. B(H 19,C 6) 1.1038 -0.001225 0.0029 1.1067 20. B(H 20,C 7) 1.0997 -0.001559 0.0046 1.1042 21. B(H 21,C 7) 1.0994 -0.000640 0.0026 1.1019 22. A(C 1,C 0,H 9) 120.69 -0.001304 0.43 121.11 23. A(C 1,C 0,H 8) 117.09 -0.007523 1.77 118.86 24. A(H 8,C 0,H 9) 122.22 0.008827 -2.20 120.03 25. A(C 0,C 1,H 10) 118.76 0.001117 -0.17 118.59 26. A(C 0,C 1,C 2) 122.98 -0.007152 1.49 124.47 27. A(C 2,C 1,H 10) 118.26 0.006036 -1.32 116.94 28. A(C 3,C 2,H 11) 109.24 -0.000861 0.05 109.29 29. A(C 1,C 2,H 11) 109.40 -0.000987 0.10 109.50 30. A(C 1,C 2,H 12) 108.72 -0.001130 0.39 109.10 31. A(C 1,C 2,C 3) 114.93 0.003228 -0.58 114.35 32. A(H 11,C 2,H 12) 106.92 0.001373 -0.48 106.44 33. A(C 3,C 2,H 12) 107.32 -0.001711 0.53 107.84 34. A(C 2,C 3,C 4) 111.30 -0.004019 1.32 112.61 35. A(H 13,C 3,H 14) 107.97 0.001638 -1.07 106.89 36. A(C 4,C 3,H 14) 111.13 0.000316 -0.60 110.54 37. A(C 2,C 3,H 14) 111.27 0.003114 -1.30 109.97 38. A(C 4,C 3,H 13) 107.11 -0.000968 1.17 108.28 39. A(C 2,C 3,H 13) 107.86 -0.000075 0.65 108.51 40. A(H 15,C 4,H 16) 106.33 0.000575 -0.11 106.22 41. A(C 5,C 4,H 16) 107.69 -0.002453 0.45 108.14 42. A(C 3,C 4,H 16) 111.17 0.002258 -0.90 110.27 43. A(C 5,C 4,H 15) 107.14 -0.001395 0.67 107.82 44. A(C 3,C 4,H 15) 108.82 0.000992 -0.33 108.49 45. A(C 3,C 4,C 5) 115.25 -0.000053 0.26 115.51 46. A(C 6,C 5,H 18) 107.47 -0.003010 1.07 108.54 47. A(C 4,C 5,H 18) 107.06 -0.001963 1.20 108.26 48. A(C 6,C 5,H 17) 109.31 -0.000967 -0.18 109.12 49. A(C 4,C 5,H 17) 110.64 0.003227 -1.34 109.30 50. A(C 4,C 5,C 6) 114.57 -0.000740 0.34 114.90 51. A(H 17,C 5,H 18) 107.50 0.003558 -1.01 106.49 52. A(C 5,C 6,C 7) 123.72 -0.004143 0.85 124.57 53. A(C 7,C 6,H 19) 120.60 0.004984 -1.08 119.52 54. A(C 5,C 6,H 19) 115.68 -0.000837 0.23 115.91 55. A(H 20,C 7,H 21) 122.77 0.009707 -2.40 120.37 56. A(C 6,C 7,H 21) 118.91 -0.005082 1.26 120.17 57. A(C 6,C 7,H 20) 118.32 -0.004624 1.14 119.46 58. D(H 10,C 1,C 0,H 9) -0.30 0.000247 -0.32 -0.62 59. D(H 10,C 1,C 0,H 8) 179.83 0.000085 -0.04 179.79 60. D(C 2,C 1,C 0,H 8) 0.53 -0.000056 -0.02 0.50 61. D(C 2,C 1,C 0,H 9) -179.60 0.000106 -0.31 -179.91 62. D(C 3,C 2,C 1,C 0) 119.44 0.000433 -0.36 119.08 63. D(H 11,C 2,C 1,C 0) -3.86 0.000002 -0.09 -3.94 64. D(H 12,C 2,C 1,C 0) -120.30 -0.000458 0.22 -120.08 65. D(H 11,C 2,C 1,H 10) 176.83 -0.000107 -0.07 176.76 66. D(C 3,C 2,C 1,H 10) -59.87 0.000325 -0.35 -60.22 67. D(H 13,C 3,C 2,H 11) 59.85 -0.001831 1.69 61.54 68. D(C 4,C 3,C 2,H 12) 58.21 0.001906 -0.96 57.26 69. D(C 4,C 3,C 2,H 11) -57.37 0.001649 -0.70 -58.07 70. D(H 13,C 3,C 2,C 1) -63.54 -0.002190 1.94 -61.59 71. D(H 13,C 3,C 2,H 12) 175.43 -0.001574 1.43 176.86 72. D(C 4,C 3,C 2,C 1) 179.24 0.001291 -0.45 178.80 73. D(H 15,C 4,C 3,H 14) -175.34 0.000886 -2.11 -177.45 74. D(H 15,C 4,C 3,H 13) -57.62 0.002455 -3.02 -60.64 75. D(H 15,C 4,C 3,C 2) 60.05 -0.000436 -0.99 59.05 76. D(C 5,C 4,C 3,H 14) -55.00 -0.000214 -1.32 -56.33 77. D(C 5,C 4,C 3,H 13) 62.71 0.001355 -2.23 60.48 78. D(C 5,C 4,C 3,C 2) -179.62 -0.001536 -0.21 -179.83 79. D(H 17,C 5,C 4,H 15) 59.46 -0.000249 1.49 60.96 80. D(H 17,C 5,C 4,C 3) -61.79 -0.000456 1.29 -60.50 81. D(C 6,C 5,C 4,H 16) -62.42 -0.000698 0.88 -61.53 82. D(C 6,C 5,C 4,H 15) -176.44 0.000494 0.47 -175.97 83. D(H 17,C 5,C 4,H 16) 173.49 -0.001442 1.91 175.40 84. D(C 6,C 5,C 4,C 3) 62.31 0.000288 0.26 62.57 85. D(H 19,C 6,C 5,C 4) -60.81 -0.001534 -0.05 -60.86 86. D(C 7,C 6,C 5,H 18) 0.96 0.003042 -2.65 -1.68 87. D(C 7,C 6,C 5,H 17) -115.41 0.000989 -1.96 -117.38 88. D(C 7,C 6,C 5,C 4) 119.78 -0.001971 -0.33 119.45 89. D(H 19,C 6,C 5,H 17) 63.99 0.001426 -1.69 62.30 90. D(H 21,C 7,C 6,H 19) 0.54 -0.000085 -0.35 0.19 91. D(H 21,C 7,C 6,C 5) 179.92 0.000336 -0.05 179.87 92. D(H 20,C 7,C 6,H 19) -179.49 -0.000189 -0.19 -179.68 93. D(H 20,C 7,C 6,C 5) -0.11 0.000233 0.11 0.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.645 %) Internal coordinates : 0.000 s ( 0.873 %) B/P matrices and projection : 0.001 s (36.153 %) Hessian update/contruction : 0.000 s (11.077 %) Making the step : 0.001 s (31.259 %) Converting the step to Cartesian: 0.000 s ( 3.225 %) Storing new data : 0.000 s ( 0.948 %) Checking convergence : 0.000 s ( 1.214 %) Final printing : 0.000 s (14.605 %) Total time : 0.003 s Time for energy+gradient : 6.264 s Time for complete geometry iter : 6.852 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.928714 -0.539835 1.190807 C 2.606923 -0.707872 1.401022 C 1.560320 0.332307 1.112064 C 0.507337 -0.097391 0.070029 C -0.557625 0.982674 -0.171659 C -1.652507 0.619792 -1.203197 C -2.511165 -0.564343 -0.828306 C -3.847179 -0.515731 -0.653709 H 4.285906 0.423897 0.786700 H 4.647950 -1.341264 1.421326 H 2.253013 -1.678168 1.803418 H 2.052514 1.269640 0.771969 H 1.023755 0.582462 2.056892 H 1.027164 -0.294791 -0.894294 H 0.031239 -1.052147 0.382158 H -0.048889 1.906328 -0.526106 H -1.058397 1.251518 0.785119 H -1.177360 0.427879 -2.192702 H -2.311224 1.505023 -1.336087 H -1.979035 -1.526159 -0.699997 H -4.377800 0.443381 -0.787392 H -4.403654 -1.427202 -0.381958 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.424194 -1.020141 2.250299 1 C 6.0000 0 12.011 4.926370 -1.337684 2.647549 2 C 6.0000 0 12.011 2.948578 0.627968 2.101497 3 C 6.0000 0 12.011 0.958728 -0.184043 0.132336 4 C 6.0000 0 12.011 -1.053758 1.856984 -0.324389 5 C 6.0000 0 12.011 -3.122786 1.171237 -2.273713 6 C 6.0000 0 12.011 -4.745415 -1.066454 -1.565272 7 C 6.0000 0 12.011 -7.270114 -0.974590 -1.235331 8 H 1.0000 0 1.008 8.099189 0.801050 1.486647 9 H 1.0000 0 1.008 8.783352 -2.534621 2.685917 10 H 1.0000 0 1.008 4.257577 -3.171278 3.407967 11 H 1.0000 0 1.008 3.878689 2.399272 1.458810 12 H 1.0000 0 1.008 1.934617 1.100693 3.886962 13 H 1.0000 0 1.008 1.941059 -0.557073 -1.689972 14 H 1.0000 0 1.008 0.059034 -1.988270 0.722174 15 H 1.0000 0 1.008 -0.092386 3.602438 -0.994197 16 H 1.0000 0 1.008 -2.000080 2.365026 1.483659 17 H 1.0000 0 1.008 -2.224888 0.808575 -4.143606 18 H 1.0000 0 1.008 -4.367581 2.844081 -2.524839 19 H 1.0000 0 1.008 -3.739834 -2.884022 -1.322802 20 H 1.0000 0 1.008 -8.272843 0.837869 -1.487955 21 H 1.0000 0 1.008 -8.321701 -2.697021 -0.721795 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.348910678397 0.00000000 0.00000000 C 2 1 0 1.503610697053 124.46753690 0.00000000 C 3 2 1 1.542481868114 114.34810986 119.07672070 C 4 3 2 1.535935257522 112.56540078 178.77925878 C 5 4 3 1.547424184594 115.50450520 180.20825814 C 6 5 4 1.509970713185 114.88211431 62.55236051 C 7 6 5 1.348250337360 124.56729182 119.47995019 H 1 2 3 1.104386371820 118.85918799 0.50328811 H 1 2 3 1.101238593313 121.11150093 180.09432975 H 2 1 3 1.108444155426 118.58664178 179.28697289 H 3 2 1 1.111986203383 109.50046130 356.05633249 H 3 2 1 1.114979224329 109.10657311 239.92296143 H 4 3 2 1.113151801774 108.41186911 298.42431551 H 4 3 2 1.111598997048 109.99627485 55.00473327 H 5 4 3 1.112467191819 108.47582155 59.09548359 H 5 4 3 1.112867136906 110.27913250 303.16989253 H 6 5 4 1.114322761297 109.30729294 299.49619768 H 6 5 4 1.111396443467 108.19685366 183.92563822 H 7 6 5 1.106668894985 115.90729166 299.15437433 H 8 7 6 1.104230966498 119.45979848 0.00000000 H 8 7 6 1.101949799924 120.16692135 179.86355768 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.549071761292 0.00000000 0.00000000 C 2 1 0 2.841412429465 124.46753690 0.00000000 C 3 2 1 2.914868297274 114.34810986 119.07672070 C 4 3 2 2.902496996150 112.56540078 178.77925878 C 5 4 3 2.924207921890 115.50450520 180.20825814 C 6 5 4 2.853431118162 114.88211431 62.55236051 C 7 6 5 2.547823897577 124.56729182 119.47995019 H 1 2 3 2.086987788775 118.85918799 0.50328811 H 1 2 3 2.081039349466 121.11150093 180.09432975 H 2 1 3 2.094655888501 118.58664178 179.28697289 H 3 2 1 2.101349389094 109.50046130 356.05633249 H 3 2 1 2.107005378993 109.10657311 239.92296143 H 4 3 2 2.103552050834 108.41186911 298.42431551 H 4 3 2 2.100617675162 109.99627485 55.00473327 H 5 4 3 2.102258325509 108.47582155 59.09548359 H 5 4 3 2.103014112194 110.27913250 303.16989253 H 6 5 4 2.105764843646 109.30729294 299.49619768 H 6 5 4 2.100234904366 108.19685366 183.92563822 H 7 6 5 2.091301132451 115.90729166 299.15437433 H 8 7 6 2.086694115276 119.45979848 0.00000000 H 8 7 6 2.082383335185 120.16692135 179.86355768 ************************************************************ * 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 ... 22 Number of basis functions ... 182 Number of shells ... 90 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 ... 546 # of shells in Aux-J ... 190 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3582 Total number of primitive shell pairs ... 14007 Primitive shell pairs kept ... 8959 la=0 lb=0: 1240 shell pairs la=1 lb=0: 1370 shell pairs la=1 lb=1: 395 shell pairs la=2 lb=0: 353 shell pairs la=2 lb=1: 196 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 182 fit in memory :Max Core in MB = 4096.00 MB in use = 8.10 MB left = 4087.90 MB needed = 0.51 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 340.404468026492 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.368e-03 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 93130 Total number of batches ... 1466 Average number of points per batch ... 63 Average number of grid points per atom ... 4233 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: 23.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.8 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 -312.5615365175896727 0.00e+00 4.38e-04 4.21e-03 1.69e-02 0.700 0.1 2 -312.5619548335151308 -4.18e-04 3.97e-04 3.73e-03 1.30e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -312.5622696476286251 -3.15e-04 3.06e-04 2.78e-03 9.36e-03 0.700 0.2 4 -312.5624915087692557 -2.22e-04 7.46e-04 6.64e-03 6.63e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -312.5630112089724548 -5.20e-04 2.58e-05 1.38e-04 8.15e-05 0.1 *** Restarting incremental Fock matrix formation *** 6 -312.5630113600059872 -1.51e-07 2.01e-05 1.72e-04 2.08e-05 0.1 7 -312.5630113477679402 1.22e-08 9.80e-06 9.20e-05 2.30e-05 0.1 8 -312.5630114027387094 -5.50e-08 5.52e-06 6.85e-05 1.27e-05 0.1 9 -312.5630113970506159 5.69e-09 3.56e-06 4.81e-05 2.57e-05 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -312.56301140744250 Eh -8505.27194 eV Components: Nuclear Repulsion : 340.40446802649245 Eh 9262.87649 eV Electronic Energy : -652.96747943393495 Eh -17768.14843 eV One Electron Energy: -1093.79730774114705 Eh -29763.73790 eV Two Electron Energy: 440.82982830721210 Eh 11995.58947 eV Virial components: Potential Energy : -621.13580797922168 Eh -16901.96461 eV Kinetic Energy : 308.57279657177918 Eh 8396.69267 eV Virial Ratio : 2.01293119445393 DFT components: N(Alpha) : 30.999973941971 electrons N(Beta) : 30.999973941971 electrons N(Total) : 61.999947883942 electrons E(X) : -45.968494001296 Eh E(C) : -2.006515797459 Eh E(XC) : -47.975009798755 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.6881e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8087e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5576e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.1493e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.5724e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4110e-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: 11.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016794485 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.579805892672 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000362984 -0.000062647 0.000060714 2 C : 0.000210219 -0.000126059 0.000157578 3 C : 0.000112723 0.000082796 0.000167049 4 C : 0.000074697 -0.000028605 -0.000020264 5 C : -0.000004468 0.000262618 -0.000031508 6 C : -0.000108851 0.000136794 -0.000215938 7 C : -0.000284188 -0.000148214 -0.000111005 8 C : -0.000390146 -0.000124937 -0.000009095 9 H : 0.000089271 -0.000007953 0.000007362 10 H : 0.000059956 -0.000022610 0.000005624 11 H : 0.000054525 -0.000049908 0.000047046 12 H : 0.000046635 0.000021987 0.000031463 13 H : 0.000016347 0.000012338 0.000077017 14 H : 0.000036000 -0.000006050 -0.000047931 15 H : 0.000028685 -0.000035878 0.000023206 16 H : -0.000006314 0.000084058 -0.000030444 17 H : -0.000012424 0.000071321 0.000026757 18 H : -0.000015148 0.000024411 -0.000083015 19 H : -0.000030692 0.000040258 -0.000038389 20 H : -0.000092584 -0.000074540 -0.000029975 21 H : -0.000084930 -0.000018384 0.000003754 22 H : -0.000062296 -0.000030796 0.000009993 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 ... 0.0008933807 RMS gradient ... 0.0001099676 MAX gradient ... 0.0003901460 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.008797054 -0.000256954 -0.000861474 2 C : -0.004068864 0.000055436 0.001406891 3 C : 0.002592424 0.001994407 -0.000544432 4 C : -0.000972851 -0.004323163 0.002232172 5 C : 0.001739206 0.001657202 0.001716177 6 C : 0.001658284 0.000688838 -0.003225718 7 C : -0.000800224 -0.003353000 0.001206690 8 C : -0.009073289 0.001399165 0.000329464 9 H : -0.004013805 0.002278857 -0.000438920 10 H : -0.001696416 -0.002072252 0.001044606 11 H : 0.000990343 -0.001414331 0.000454495 12 H : 0.000212126 -0.000037624 -0.000520022 13 H : -0.000371672 -0.000345161 -0.000231368 14 H : 0.000435227 0.002762089 -0.000537052 15 H : -0.000656725 -0.000053712 -0.000442106 16 H : 0.000151006 -0.000307500 -0.001028145 17 H : -0.001067706 0.000658913 -0.000634522 18 H : -0.001034909 0.000360913 -0.000352056 19 H : -0.000462532 0.000190002 0.001355495 20 H : 0.001568892 0.000231577 -0.000157854 21 H : 0.003101026 0.002697694 -0.001024503 22 H : 0.002973405 -0.002811397 0.000252182 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000433611 -0.0005679685 -0.0001600856 Norm of the Cartesian gradient ... 0.0184008565 RMS gradient ... 0.0022649889 MAX gradient ... 0.0090732890 ------- TIMINGS ------- Total SCF gradient time .... 0.864 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.040 sec ( 4.6%) RI-J Coulomb gradient .... 0.178 sec ( 20.6%) XC gradient .... 0.597 sec ( 69.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 93 Current Energy .... -312.579805893 Eh Current gradient norm .... 0.018400856 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 .... 0.983000541 Lowest eigenvalues of augmented Hessian: -0.001542767 0.011897747 0.012827953 0.012919639 0.013817244 Length of the computed step .... 0.186777780 The final length of the internal step .... 0.186777780 Converting the step to Cartesian space: Initial RMS(Int)= 0.0193679535 Transforming coordinates: Iter 0: RMS(Cart)= 0.0437652448 RMS(Int)= 0.9167108235 Iter 5: RMS(Cart)= 0.0000000074 RMS(Int)= 0.0000000066 done Storing new coordinates .... done The predicted energy change is .... -0.000798294 Previously predicted energy change .... -0.001653736 Actually observed energy change .... -0.002272162 Ratio of predicted to observed change .... 1.373956905 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0022721621 0.0000050000 NO RMS gradient 0.0014795816 0.0001000000 NO MAX gradient 0.0056429550 0.0003000000 NO RMS step 0.0193679535 0.0020000000 NO MAX step 0.0594243002 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0038 Max(Angles) 2.43 Max(Dihed) 3.40 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) 1.3489 0.003068 -0.0038 1.3451 2. B(C 2,C 1) 1.5036 0.001286 0.0021 1.5057 3. B(C 3,C 2) 1.5425 0.001922 -0.0007 1.5418 4. B(C 4,C 3) 1.5359 0.002101 -0.0031 1.5328 5. B(C 5,C 4) 1.5474 0.002669 -0.0022 1.5453 6. B(C 6,C 5) 1.5100 0.002874 -0.0038 1.5061 7. B(C 7,C 6) 1.3483 0.002966 -0.0013 1.3470 8. B(H 8,C 0) 1.1044 0.000856 0.0001 1.1045 9. B(H 9,C 0) 1.1012 0.000618 0.0003 1.1015 10. B(H 10,C 1) 1.1084 0.001083 0.0003 1.1087 11. B(H 11,C 2) 1.1120 0.000223 0.0008 1.1128 12. B(H 12,C 2) 1.1150 -0.000098 -0.0009 1.1141 13. B(H 13,C 3) 1.1132 0.000179 -0.0002 1.1129 14. B(H 14,C 3) 1.1116 0.000203 0.0016 1.1132 15. B(H 15,C 4) 1.1125 0.000141 0.0000 1.1125 16. B(H 16,C 4) 1.1129 0.000095 0.0003 1.1131 17. B(H 17,C 5) 1.1143 -0.000194 0.0010 1.1153 18. B(H 18,C 5) 1.1114 0.000264 -0.0007 1.1107 19. B(H 19,C 6) 1.1067 0.000536 -0.0002 1.1065 20. B(H 20,C 7) 1.1042 0.000975 0.0005 1.1047 21. B(H 21,C 7) 1.1019 0.000890 -0.0001 1.1018 22. A(C 1,C 0,H 9) 121.11 -0.000716 0.42 121.53 23. A(C 1,C 0,H 8) 118.86 -0.004398 1.80 120.66 24. A(H 8,C 0,H 9) 120.03 0.005113 -2.22 117.81 25. A(C 0,C 1,H 10) 118.59 -0.000170 0.01 118.60 26. A(C 0,C 1,C 2) 124.47 -0.002633 1.15 125.62 27. A(C 2,C 1,H 10) 116.94 0.002803 -1.17 115.78 28. A(C 3,C 2,H 11) 109.29 -0.000907 0.24 109.53 29. A(C 1,C 2,H 11) 109.50 -0.000762 0.18 109.68 30. A(C 1,C 2,H 12) 109.11 -0.000579 0.24 109.34 31. A(C 1,C 2,C 3) 114.35 0.002636 -0.82 113.53 32. A(H 11,C 2,H 12) 106.44 0.000604 -0.29 106.15 33. A(C 3,C 2,H 12) 107.85 -0.001115 0.49 108.34 34. A(C 2,C 3,C 4) 112.57 -0.000062 0.67 113.24 35. A(H 13,C 3,H 14) 106.91 0.000961 -0.94 105.98 36. A(C 4,C 3,H 14) 110.56 -0.000284 -0.41 110.15 37. A(C 2,C 3,H 14) 110.00 0.000914 -1.07 108.93 38. A(C 4,C 3,H 13) 108.19 -0.001163 1.22 109.41 39. A(C 2,C 3,H 13) 108.41 -0.000352 0.55 108.97 40. A(H 15,C 4,H 16) 106.21 0.000405 -0.08 106.13 41. A(C 5,C 4,H 16) 108.14 -0.001747 0.57 108.72 42. A(C 3,C 4,H 16) 110.28 0.000673 -0.74 109.54 43. A(C 5,C 4,H 15) 107.81 -0.000756 0.53 108.34 44. A(C 3,C 4,H 15) 108.48 -0.000713 0.02 108.49 45. A(C 3,C 4,C 5) 115.50 0.002008 -0.26 115.24 46. A(C 6,C 5,H 18) 108.50 -0.001253 0.85 109.35 47. A(C 4,C 5,H 18) 108.20 -0.000936 0.95 109.14 48. A(C 6,C 5,H 17) 109.14 -0.000564 -0.16 108.98 49. A(C 4,C 5,H 17) 109.31 0.000927 -1.04 108.27 50. A(C 4,C 5,C 6) 114.88 0.000802 -0.00 114.88 51. A(H 17,C 5,H 18) 106.48 0.001040 -0.61 105.87 52. A(C 5,C 6,C 7) 124.57 -0.001366 0.62 125.19 53. A(C 7,C 6,H 19) 119.52 0.002246 -0.94 118.58 54. A(C 5,C 6,H 19) 115.91 -0.000880 0.32 116.23 55. A(H 20,C 7,H 21) 120.37 0.005643 -2.43 117.94 56. A(C 6,C 7,H 21) 120.17 -0.002693 1.21 121.38 57. A(C 6,C 7,H 20) 119.46 -0.002950 1.22 120.68 58. D(H 10,C 1,C 0,H 9) -0.62 -0.000022 -0.03 -0.65 59. D(H 10,C 1,C 0,H 8) 179.79 0.000027 -0.10 179.69 60. D(C 2,C 1,C 0,H 8) 0.50 -0.000045 0.15 0.66 61. D(C 2,C 1,C 0,H 9) -179.91 -0.000094 0.22 -179.69 62. D(C 3,C 2,C 1,C 0) 119.08 0.000096 -0.29 118.78 63. D(H 11,C 2,C 1,C 0) -3.94 -0.000017 -0.15 -4.09 64. D(H 12,C 2,C 1,C 0) -120.08 0.000011 -0.03 -120.10 65. D(H 11,C 2,C 1,H 10) 176.76 -0.000069 0.10 176.86 66. D(C 3,C 2,C 1,H 10) -60.22 0.000044 -0.05 -60.27 67. D(H 13,C 3,C 2,H 11) 61.56 -0.000755 1.59 63.15 68. D(C 4,C 3,C 2,H 12) 57.24 0.000607 -0.61 56.63 69. D(C 4,C 3,C 2,H 11) -58.09 0.000969 -0.65 -58.73 70. D(H 13,C 3,C 2,C 1) -61.58 -0.000941 1.77 -59.80 71. D(H 13,C 3,C 2,H 12) 176.88 -0.001117 1.63 178.52 72. D(C 4,C 3,C 2,C 1) 178.78 0.000783 -0.47 178.31 73. D(H 15,C 4,C 3,H 14) -177.44 0.000603 -2.78 -180.22 74. D(H 15,C 4,C 3,H 13) -60.68 0.000920 -3.40 -64.08 75. D(H 15,C 4,C 3,C 2) 59.10 -0.000332 -1.58 57.52 76. D(C 5,C 4,C 3,H 14) -56.33 0.000441 -2.27 -58.60 77. D(C 5,C 4,C 3,H 13) 60.43 0.000758 -2.90 57.54 78. D(C 5,C 4,C 3,C 2) -179.79 -0.000493 -1.07 -180.86 79. D(H 17,C 5,C 4,H 15) 60.97 -0.000270 1.93 62.90 80. D(H 17,C 5,C 4,C 3) -60.50 -0.000119 1.68 -58.83 81. D(C 6,C 5,C 4,H 16) -61.53 -0.000498 1.34 -60.19 82. D(C 6,C 5,C 4,H 15) -175.98 0.000289 0.89 -175.08 83. D(H 17,C 5,C 4,H 16) 175.41 -0.001057 2.38 177.79 84. D(C 6,C 5,C 4,C 3) 62.55 0.000440 0.64 63.19 85. D(H 19,C 6,C 5,C 4) -60.85 -0.000557 -0.73 -61.57 86. D(C 7,C 6,C 5,H 18) -1.73 0.001002 -2.88 -4.61 87. D(C 7,C 6,C 5,H 17) -117.37 0.000753 -2.53 -119.90 88. D(C 7,C 6,C 5,C 4) 119.48 -0.000601 -1.04 118.44 89. D(H 19,C 6,C 5,H 17) 62.30 0.000797 -2.22 60.08 90. D(H 21,C 7,C 6,H 19) 0.20 0.000038 -0.30 -0.10 91. D(H 21,C 7,C 6,C 5) 179.86 0.000074 0.03 179.89 92. D(H 20,C 7,C 6,H 19) -179.67 -0.000007 -0.18 -179.85 93. D(H 20,C 7,C 6,C 5) -0.01 0.000028 0.15 0.14 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.373 %) Internal coordinates : 0.000 s ( 0.491 %) B/P matrices and projection : 0.003 s (63.224 %) Hessian update/contruction : 0.000 s ( 8.522 %) Making the step : 0.001 s (16.866 %) Converting the step to Cartesian: 0.000 s ( 1.708 %) Storing new data : 0.000 s ( 0.589 %) Checking convergence : 0.000 s ( 0.648 %) Final printing : 0.000 s ( 7.540 %) Total time : 0.005 s Time for energy+gradient : 5.555 s Time for complete geometry iter : 6.123 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.920570 -0.569854 1.171240 C 2.599277 -0.693757 1.390475 C 1.562173 0.363101 1.117512 C 0.502645 -0.066860 0.083235 C -0.572802 0.998298 -0.158416 C -1.648291 0.623825 -1.202892 C -2.498307 -0.564962 -0.838549 C -3.833140 -0.539246 -0.660130 H 4.338810 0.368997 0.766737 H 4.620614 -1.391297 1.391567 H 2.215707 -1.653186 1.792454 H 2.060285 1.296818 0.773522 H 1.040269 0.622119 2.067076 H 1.011640 -0.302254 -0.878093 H 0.032153 -1.017241 0.421868 H -0.073269 1.935075 -0.490984 H -1.078180 1.241978 0.802993 H -1.137399 0.420472 -2.173261 H -2.302894 1.502993 -1.382618 H -1.965777 -1.526591 -0.712064 H -4.399928 0.401392 -0.780195 H -4.394157 -1.449823 -0.395378 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.408804 -1.076868 2.213323 1 C 6.0000 0 12.011 4.911921 -1.311010 2.627617 2 C 6.0000 0 12.011 2.952080 0.686162 2.111791 3 C 6.0000 0 12.011 0.949861 -0.126348 0.157291 4 C 6.0000 0 12.011 -1.082440 1.886510 -0.299364 5 C 6.0000 0 12.011 -3.114818 1.178858 -2.273136 6 C 6.0000 0 12.011 -4.721116 -1.067623 -1.584628 7 C 6.0000 0 12.011 -7.243585 -1.019027 -1.247464 8 H 1.0000 0 1.008 8.199163 0.697303 1.448922 9 H 1.0000 0 1.008 8.731696 -2.629170 2.629680 10 H 1.0000 0 1.008 4.187080 -3.124069 3.387247 11 H 1.0000 0 1.008 3.893374 2.450630 1.461744 12 H 1.0000 0 1.008 1.965823 1.175634 3.906208 13 H 1.0000 0 1.008 1.911723 -0.571177 -1.659355 14 H 1.0000 0 1.008 0.060761 -1.922306 0.797214 15 H 1.0000 0 1.008 -0.138457 3.656761 -0.927825 16 H 1.0000 0 1.008 -2.037466 2.346999 1.517436 17 H 1.0000 0 1.008 -2.149373 0.794578 -4.106868 18 H 1.0000 0 1.008 -4.351839 2.840246 -2.612770 19 H 1.0000 0 1.008 -3.714780 -2.884838 -1.345606 20 H 1.0000 0 1.008 -8.314659 0.758521 -1.474355 21 H 1.0000 0 1.008 -8.303753 -2.739768 -0.747157 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.345076875433 0.00000000 0.00000000 C 2 1 0 1.505669606333 125.62045419 0.00000000 C 3 2 1 1.541815885229 113.52880791 118.78554077 C 4 3 2 1.532822119998 113.21079994 178.30036120 C 5 4 3 1.545261609508 115.24412654 179.16015500 C 6 5 4 1.506149322310 114.86982235 63.19947175 C 7 6 5 1.346950092045 125.18798059 118.44868129 H 1 2 3 1.104530874147 120.66063382 0.65941665 H 1 2 3 1.101532632899 121.53282449 180.31625834 H 2 1 3 1.108700877970 118.59755418 179.03137373 H 3 2 1 1.112776163587 109.67511048 355.90891903 H 3 2 1 1.114068141460 109.35090221 239.89460978 H 4 3 2 1.112941188733 108.91296187 300.19852986 H 4 3 2 1.113219231486 108.93249656 55.37313910 H 5 4 3 1.112513349733 108.49517856 57.53400451 H 5 4 3 1.113146210258 109.54203979 302.10049179 H 6 5 4 1.115337818800 108.26695565 301.17277915 H 6 5 4 1.110740714060 109.13113747 186.37998062 H 7 6 5 1.106488737817 116.23104440 298.43408544 H 8 7 6 1.104746240110 120.68332488 0.14059589 H 8 7 6 1.101809367420 121.37573698 179.88627878 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.541826923638 0.00000000 0.00000000 C 2 1 0 2.845303204138 125.62045419 0.00000000 C 3 2 1 2.913609772012 113.52880791 118.78554077 C 4 3 2 2.896614018813 113.21079994 178.30036120 C 5 4 3 2.920121247233 115.24412654 179.16015500 C 6 5 4 2.846209735957 114.86982235 63.19947175 C 7 6 5 2.545366790024 125.18798059 118.44868129 H 1 2 3 2.087260858599 120.66063382 0.65941665 H 1 2 3 2.081595003757 121.53282449 180.31625834 H 2 1 3 2.095141023802 118.59755418 179.03137373 H 3 2 1 2.102842197536 109.67511048 355.90891903 H 3 2 1 2.105283681887 109.35090221 239.89460978 H 4 3 2 2.103154049865 108.91296187 300.19852986 H 4 3 2 2.103679474522 108.93249656 55.37313910 H 5 4 3 2.102345551326 108.49517856 57.53400451 H 5 4 3 2.103541484400 109.54203979 302.10049179 H 6 5 4 2.107683024337 108.26695565 301.17277915 H 6 5 4 2.098995755369 109.13113747 186.37998062 H 7 6 5 2.090960684743 116.23104440 298.43408544 H 8 7 6 2.087667841286 120.68332488 0.14059589 H 8 7 6 2.082117956212 121.37573698 179.88627878 ************************************************************ * 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 ... 22 Number of basis functions ... 182 Number of shells ... 90 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 ... 546 # of shells in Aux-J ... 190 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3582 Total number of primitive shell pairs ... 14007 Primitive shell pairs kept ... 8960 la=0 lb=0: 1239 shell pairs la=1 lb=0: 1371 shell pairs la=1 lb=1: 396 shell pairs la=2 lb=0: 353 shell pairs la=2 lb=1: 195 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 182 fit in memory :Max Core in MB = 4096.00 MB in use = 8.10 MB left = 4087.90 MB needed = 0.51 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 340.568680864540 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.338e-03 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 93129 Total number of batches ... 1466 Average number of points per batch ... 63 Average number of grid points per atom ... 4233 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.8 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 -312.5625548030539562 0.00e+00 4.19e-04 3.74e-03 1.57e-02 0.700 0.1 2 -312.5629457117817651 -3.91e-04 3.81e-04 3.32e-03 1.20e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -312.5632420839762631 -2.96e-04 2.95e-04 2.47e-03 8.71e-03 0.700 0.1 4 -312.5634514620740561 -2.09e-04 7.24e-04 5.87e-03 6.18e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -312.5639422497350211 -4.91e-04 2.63e-05 1.20e-04 9.54e-05 0.1 *** Restarting incremental Fock matrix formation *** 6 -312.5639424256767711 -1.76e-07 2.00e-05 1.12e-04 2.77e-05 0.1 7 -312.5639424317919861 -6.12e-09 9.00e-06 6.57e-05 1.71e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -312.56394247380996 Eh -8505.29728 eV Components: Nuclear Repulsion : 340.56868086453954 Eh 9267.34495 eV Electronic Energy : -653.13262333834950 Eh -17772.64222 eV One Electron Energy: -1094.11436689234142 Eh -29772.36552 eV Two Electron Energy: 440.98174355399198 Eh 11999.72330 eV Virial components: Potential Energy : -621.14958626998487 Eh -16902.33954 eV Kinetic Energy : 308.58564379617491 Eh 8397.04227 eV Virial Ratio : 2.01289204069475 DFT components: N(Alpha) : 30.999974739134 electrons N(Beta) : 30.999974739134 electrons N(Total) : 61.999949478268 electrons E(X) : -45.972147378484 Eh E(C) : -2.006642469601 Eh E(XC) : -47.978789848085 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.1152e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.5714e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.0034e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.5358e-05 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7149e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8837e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016797188 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.580739662176 ------------------------- -------------------- ************************************************************ * 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 ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000364875 -0.000071702 0.000057989 2 C : 0.000209123 -0.000126086 0.000155455 3 C : 0.000112734 0.000086818 0.000169071 4 C : 0.000073466 -0.000023701 -0.000014759 5 C : -0.000009246 0.000263790 -0.000028360 6 C : -0.000105790 0.000135160 -0.000217817 7 C : -0.000281192 -0.000149649 -0.000114179 8 C : -0.000390984 -0.000131375 -0.000010780 9 H : 0.000088529 -0.000008961 0.000005437 10 H : 0.000059786 -0.000023797 0.000005077 11 H : 0.000054972 -0.000049581 0.000046992 12 H : 0.000046720 0.000024482 0.000031173 13 H : 0.000017173 0.000014575 0.000077074 14 H : 0.000036994 -0.000004643 -0.000047211 15 H : 0.000028838 -0.000032357 0.000025947 16 H : -0.000007245 0.000084858 -0.000028821 17 H : -0.000013621 0.000071309 0.000027444 18 H : -0.000015259 0.000024356 -0.000082300 19 H : -0.000030362 0.000041695 -0.000039887 20 H : -0.000092355 -0.000075007 -0.000031082 21 H : -0.000085001 -0.000018784 0.000003791 22 H : -0.000062154 -0.000031400 0.000009746 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 ... 0.0008957439 RMS gradient ... 0.0001102585 MAX gradient ... 0.0003909844 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002021075 -0.001033806 0.000126778 2 C : 0.001193804 0.000295046 -0.000104266 3 C : -0.000763311 0.000330646 0.001698614 4 C : -0.000071597 0.000519062 -0.000303067 5 C : 0.000872637 0.000186541 -0.000226503 6 C : -0.000892753 0.000448530 0.000036494 7 C : 0.000712725 -0.000808080 -0.000033070 8 C : -0.003754233 -0.000688782 0.000306924 9 H : -0.000885140 0.001086840 -0.000350355 10 H : -0.000305774 -0.000673078 0.000397474 11 H : -0.000057163 -0.000999938 0.000350281 12 H : 0.000150683 0.000321917 -0.000295889 13 H : 0.000132902 0.000233538 -0.000427919 14 H : 0.000065782 0.000587509 -0.000189922 15 H : -0.000281886 -0.000476142 0.000138655 16 H : 0.000552842 -0.000266807 -0.000264816 17 H : -0.000416026 0.000067477 -0.000017688 18 H : -0.000182419 0.000528502 -0.000282335 19 H : 0.000206107 0.000099566 -0.000398363 20 H : 0.000445305 -0.000144954 0.000093357 21 H : 0.000661676 0.001353202 -0.000321987 22 H : 0.000594764 -0.000966793 0.000067603 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000889139 -0.0006355644 -0.0001072565 Norm of the Cartesian gradient ... 0.0062071172 RMS gradient ... 0.0007640433 MAX gradient ... 0.0037542327 ------- TIMINGS ------- Total SCF gradient time .... 1.098 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.052 sec ( 4.7%) RI-J Coulomb gradient .... 0.311 sec ( 28.3%) XC gradient .... 0.700 sec ( 63.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 93 Current Energy .... -312.580739662 Eh Current gradient norm .... 0.006207117 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 .... 0.996473184 Lowest eigenvalues of augmented Hessian: -0.000200721 0.010905115 0.012794604 0.012890056 0.013645992 Length of the computed step .... 0.084208806 The final length of the internal step .... 0.084208806 Converting the step to Cartesian space: Initial RMS(Int)= 0.0087320464 Transforming coordinates: Iter 0: RMS(Cart)= 0.0174507267 RMS(Int)= 0.6512901856 done Storing new coordinates .... done The predicted energy change is .... -0.000101072 Previously predicted energy change .... -0.000798294 Actually observed energy change .... -0.000933770 Ratio of predicted to observed change .... 1.169706639 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0009337695 0.0000050000 NO RMS gradient 0.0007014275 0.0001000000 NO MAX gradient 0.0024840167 0.0003000000 NO RMS step 0.0087320464 0.0020000000 NO MAX step 0.0261906854 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0026 Max(Angles) 0.76 Max(Dihed) 1.50 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3451 0.000740 -0.0011 1.3440 2. B(C 2,C 1) 1.5057 0.002359 -0.0021 1.5036 3. B(C 3,C 2) 1.5418 0.001823 -0.0023 1.5396 4. B(C 4,C 3) 1.5328 0.000871 -0.0014 1.5314 5. B(C 5,C 4) 1.5453 0.001924 -0.0025 1.5427 6. B(C 6,C 5) 1.5061 0.001791 -0.0026 1.5035 7. B(C 7,C 6) 1.3470 0.002484 -0.0018 1.3452 8. B(H 8,C 0) 1.1045 0.000721 -0.0008 1.1038 9. B(H 9,C 0) 1.1015 0.000386 -0.0003 1.1013 10. B(H 10,C 1) 1.1087 0.001008 -0.0011 1.1076 11. B(H 11,C 2) 1.1128 0.000432 -0.0004 1.1123 12. B(H 12,C 2) 1.1141 -0.000376 0.0004 1.1145 13. B(H 13,C 3) 1.1129 0.000071 -0.0001 1.1128 14. B(H 14,C 3) 1.1132 0.000568 -0.0004 1.1128 15. B(H 15,C 4) 1.1125 0.000102 -0.0001 1.1124 16. B(H 16,C 4) 1.1131 0.000188 -0.0002 1.1129 17. B(H 17,C 5) 1.1153 0.000063 0.0001 1.1154 18. B(H 18,C 5) 1.1107 0.000022 -0.0001 1.1106 19. B(H 19,C 6) 1.1065 0.000352 -0.0004 1.1061 20. B(H 20,C 7) 1.1047 0.000847 -0.0008 1.1040 21. B(H 21,C 7) 1.1018 0.000516 -0.0005 1.1013 22. A(C 1,C 0,H 9) 121.53 -0.000147 0.12 121.65 23. A(C 1,C 0,H 8) 120.66 -0.001234 0.56 121.22 24. A(H 8,C 0,H 9) 117.81 0.001380 -0.68 117.13 25. A(C 0,C 1,H 10) 118.60 -0.000493 0.08 118.67 26. A(C 0,C 1,C 2) 125.62 0.000314 0.17 125.79 27. A(C 2,C 1,H 10) 115.78 0.000179 -0.25 115.53 28. A(C 3,C 2,H 11) 109.53 -0.000461 0.18 109.70 29. A(C 1,C 2,H 11) 109.68 -0.000305 0.12 109.79 30. A(C 1,C 2,H 12) 109.35 -0.000012 -0.04 109.31 31. A(C 1,C 2,C 3) 113.53 0.000923 -0.31 113.22 32. A(H 11,C 2,H 12) 106.15 0.000003 -0.00 106.14 33. A(C 3,C 2,H 12) 108.34 -0.000205 0.07 108.41 34. A(C 2,C 3,C 4) 113.21 0.001038 -0.02 113.19 35. A(H 13,C 3,H 14) 105.99 0.000245 -0.24 105.75 36. A(C 4,C 3,H 14) 110.16 -0.000172 -0.07 110.09 37. A(C 2,C 3,H 14) 108.93 -0.000347 -0.18 108.76 38. A(C 4,C 3,H 13) 109.37 -0.000587 0.36 109.73 39. A(C 2,C 3,H 13) 108.91 -0.000227 0.12 109.04 40. A(H 15,C 4,H 16) 106.12 0.000246 -0.05 106.08 41. A(C 5,C 4,H 16) 108.71 -0.000747 0.24 108.95 42. A(C 3,C 4,H 16) 109.54 -0.000154 -0.16 109.38 43. A(C 5,C 4,H 15) 108.33 -0.000120 0.09 108.42 44. A(C 3,C 4,H 15) 108.50 -0.001041 0.21 108.70 45. A(C 3,C 4,C 5) 115.24 0.001717 -0.31 114.93 46. A(C 6,C 5,H 18) 109.35 0.000225 0.10 109.44 47. A(C 4,C 5,H 18) 109.13 -0.000196 0.16 109.29 48. A(C 6,C 5,H 17) 108.97 -0.000144 -0.03 108.94 49. A(C 4,C 5,H 17) 108.27 -0.000466 -0.13 108.14 50. A(C 4,C 5,C 6) 114.87 0.001057 -0.19 114.68 51. A(H 17,C 5,H 18) 105.87 -0.000618 0.08 105.95 52. A(C 5,C 6,C 7) 125.19 0.000328 0.07 125.26 53. A(C 7,C 6,H 19) 118.58 0.000147 -0.21 118.37 54. A(C 5,C 6,H 19) 116.23 -0.000475 0.14 116.37 55. A(H 20,C 7,H 21) 117.94 0.001595 -0.76 117.18 56. A(C 6,C 7,H 21) 121.38 -0.000515 0.33 121.71 57. A(C 6,C 7,H 20) 120.68 -0.001080 0.43 121.11 58. D(H 10,C 1,C 0,H 9) -0.65 -0.000085 0.08 -0.57 59. D(H 10,C 1,C 0,H 8) 179.69 -0.000058 0.04 179.73 60. D(C 2,C 1,C 0,H 8) 0.66 -0.000052 0.18 0.84 61. D(C 2,C 1,C 0,H 9) -179.68 -0.000079 0.22 -179.46 62. D(C 3,C 2,C 1,C 0) 118.79 -0.000150 0.02 118.80 63. D(H 11,C 2,C 1,C 0) -4.09 0.000025 -0.09 -4.18 64. D(H 12,C 2,C 1,C 0) -120.11 0.000201 -0.12 -120.23 65. D(H 11,C 2,C 1,H 10) 176.85 0.000037 0.06 176.91 66. D(C 3,C 2,C 1,H 10) -60.27 -0.000138 0.16 -60.11 67. D(H 13,C 3,C 2,H 11) 63.16 -0.000045 0.48 63.63 68. D(C 4,C 3,C 2,H 12) 56.63 -0.000184 0.05 56.68 69. D(C 4,C 3,C 2,H 11) -58.74 0.000172 -0.08 -58.82 70. D(H 13,C 3,C 2,C 1) -59.80 0.000045 0.40 -59.40 71. D(H 13,C 3,C 2,H 12) 178.52 -0.000401 0.60 179.12 72. D(C 4,C 3,C 2,C 1) 178.30 0.000263 -0.15 178.15 73. D(H 15,C 4,C 3,H 14) 179.78 0.000154 -1.39 178.39 74. D(H 15,C 4,C 3,H 13) -64.11 0.000011 -1.50 -65.61 75. D(H 15,C 4,C 3,C 2) 57.53 0.000000 -1.09 56.45 76. D(C 5,C 4,C 3,H 14) -58.60 0.000380 -1.34 -59.94 77. D(C 5,C 4,C 3,H 13) 57.52 0.000237 -1.45 56.07 78. D(C 5,C 4,C 3,C 2) 179.16 0.000226 -1.04 178.12 79. D(H 17,C 5,C 4,H 15) 62.89 -0.000186 0.80 63.68 80. D(H 17,C 5,C 4,C 3) -58.83 0.000088 0.67 -58.16 81. D(C 6,C 5,C 4,H 16) -60.18 -0.000170 0.63 -59.55 82. D(C 6,C 5,C 4,H 15) -175.09 -0.000006 0.52 -174.57 83. D(H 17,C 5,C 4,H 16) 177.79 -0.000350 0.91 178.70 84. D(C 6,C 5,C 4,C 3) 63.20 0.000269 0.39 63.59 85. D(H 19,C 6,C 5,C 4) -61.57 0.000170 -0.80 -62.36 86. D(C 7,C 6,C 5,H 18) -4.62 -0.000312 -1.23 -5.85 87. D(C 7,C 6,C 5,H 17) -119.91 0.000381 -1.35 -121.26 88. D(C 7,C 6,C 5,C 4) 118.45 0.000368 -1.03 117.42 89. D(H 19,C 6,C 5,H 17) 60.08 0.000183 -1.12 58.96 90. D(H 21,C 7,C 6,H 19) -0.10 0.000064 -0.07 -0.17 91. D(H 21,C 7,C 6,C 5) 179.89 -0.000138 0.17 180.06 92. D(H 20,C 7,C 6,H 19) -179.84 0.000050 -0.03 -179.88 93. D(H 20,C 7,C 6,C 5) 0.14 -0.000152 0.21 0.35 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.070 %) Internal coordinates : 0.000 s ( 0.844 %) B/P matrices and projection : 0.001 s (36.138 %) Hessian update/contruction : 0.000 s (10.611 %) Making the step : 0.001 s (34.365 %) Converting the step to Cartesian: 0.000 s ( 3.265 %) Storing new data : 0.000 s ( 1.323 %) Checking convergence : 0.000 s ( 1.041 %) Final printing : 0.000 s (11.314 %) Total time : 0.004 s Time for energy+gradient : 5.039 s Time for complete geometry iter : 5.679 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.911939 -0.575208 1.160391 C 2.591870 -0.687526 1.386613 C 1.560092 0.372220 1.116335 C 0.496955 -0.062901 0.091316 C -0.578873 0.999984 -0.149886 C -1.640078 0.623616 -1.204521 C -2.487738 -0.565280 -0.845963 C -3.819865 -0.541535 -0.660659 H 4.345559 0.354578 0.753264 H 4.607645 -1.401128 1.376429 H 2.201393 -1.641508 1.791806 H 2.058849 1.303143 0.767167 H 1.044070 0.635585 2.068417 H 0.999933 -0.313295 -0.869277 H 0.027712 -1.008934 0.442232 H -0.083300 1.942726 -0.470991 H -1.090468 1.232434 0.810756 H -1.115204 0.416813 -2.166765 H -2.294519 1.500292 -1.396059 H -1.957347 -1.528355 -0.725219 H -4.394661 0.394416 -0.771651 H -4.383962 -1.450140 -0.397639 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.392493 -1.086985 2.192821 1 C 6.0000 0 12.011 4.897924 -1.299236 2.620319 2 C 6.0000 0 12.011 2.948146 0.703394 2.109568 3 C 6.0000 0 12.011 0.939108 -0.118866 0.172562 4 C 6.0000 0 12.011 -1.093912 1.889696 -0.283244 5 C 6.0000 0 12.011 -3.099298 1.178464 -2.276214 6 C 6.0000 0 12.011 -4.701143 -1.068225 -1.598638 7 C 6.0000 0 12.011 -7.218499 -1.023352 -1.248464 8 H 1.0000 0 1.008 8.211916 0.670055 1.423463 9 H 1.0000 0 1.008 8.707187 -2.647748 2.601075 10 H 1.0000 0 1.008 4.160029 -3.102000 3.386022 11 H 1.0000 0 1.008 3.890661 2.462583 1.449735 12 H 1.0000 0 1.008 1.973007 1.201081 3.908742 13 H 1.0000 0 1.008 1.889600 -0.592041 -1.642695 14 H 1.0000 0 1.008 0.052368 -1.906609 0.835697 15 H 1.0000 0 1.008 -0.157414 3.671220 -0.890044 16 H 1.0000 0 1.008 -2.060686 2.328962 1.532107 17 H 1.0000 0 1.008 -2.107431 0.787662 -4.094592 18 H 1.0000 0 1.008 -4.336012 2.835141 -2.638170 19 H 1.0000 0 1.008 -3.698849 -2.888173 -1.370465 20 H 1.0000 0 1.008 -8.304706 0.745339 -1.458209 21 H 1.0000 0 1.008 -8.284487 -2.740367 -0.751429 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344014622334 0.00000000 0.00000000 C 2 1 0 1.503554986768 125.79177151 0.00000000 C 3 2 1 1.539563401175 113.22529861 118.80529467 C 4 3 2 1.531440180723 113.19176927 178.15471105 C 5 4 3 1.542744972459 114.93393401 178.12193968 C 6 5 4 1.503518032514 114.68896148 63.59486479 C 7 6 5 1.345163648322 125.25483524 117.41584054 H 1 2 3 1.103757115402 121.22103367 0.84513698 H 1 2 3 1.101282365927 121.65315099 180.54167493 H 2 1 3 1.107580217692 118.67397447 178.88491089 H 3 2 1 1.112337709316 109.79203989 355.82409123 H 3 2 1 1.114494881565 109.31260541 239.77244699 H 4 3 2 1.112844097572 109.03706794 300.60024297 H 4 3 2 1.112793016041 108.75415123 55.46499310 H 5 4 3 1.112413454462 108.70466848 56.44323871 H 5 4 3 1.112922174292 109.38645653 301.03300244 H 6 5 4 1.115424889802 108.13625902 301.83893086 H 6 5 4 1.110648993362 109.30804722 186.92799352 H 7 6 5 1.106077655881 116.37181133 297.63614606 H 8 7 6 1.103953960657 121.11385555 0.34899464 H 8 7 6 1.101338755940 121.70615691 180.05572347 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539819556196 0.00000000 0.00000000 C 2 1 0 2.841307152283 125.79177151 0.00000000 C 3 2 1 2.909353194029 113.22529861 118.80529467 C 4 3 2 2.894002532050 113.19176927 178.15471105 C 5 4 3 2.915365492431 114.93393401 178.12193968 C 6 5 4 2.841237318863 114.68896148 63.59486479 C 7 6 5 2.541990900635 125.25483524 117.41584054 H 1 2 3 2.085798666476 121.22103367 0.84513698 H 1 2 3 2.081122067719 121.65315099 180.54167493 H 2 1 3 2.093023282786 118.67397447 178.88491089 H 3 2 1 2.102013639040 109.79203989 355.82409123 H 3 2 1 2.106090103815 109.31260541 239.77244699 H 4 3 2 2.102970574162 109.03706794 300.60024297 H 4 3 2 2.102874044057 108.75415123 55.46499310 H 5 4 3 2.102156776622 108.70466848 56.44323871 H 5 4 3 2.103118117780 109.38645653 301.03300244 H 6 5 4 2.107847564684 108.13625902 301.83893086 H 6 5 4 2.098822428370 109.30804722 186.92799352 H 7 6 5 2.090183852465 116.37181133 297.63614606 H 8 7 6 2.086170650099 121.11385555 0.34899464 H 8 7 6 2.081228629399 121.70615691 180.05572347 ************************************************************ * 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 ... 22 Number of basis functions ... 182 Number of shells ... 90 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 ... 546 # of shells in Aux-J ... 190 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3583 Total number of primitive shell pairs ... 14007 Primitive shell pairs kept ... 8963 la=0 lb=0: 1239 shell pairs la=1 lb=0: 1372 shell pairs la=1 lb=1: 396 shell pairs la=2 lb=0: 353 shell pairs la=2 lb=1: 195 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 182 fit in memory :Max Core in MB = 4096.00 MB in use = 8.10 MB left = 4087.90 MB needed = 0.51 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.071848793122 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.313e-03 Time for diagonalization ... 0.006 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 ... 0.013 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 ... 93125 Total number of batches ... 1467 Average number of points per batch ... 63 Average number of grid points per atom ... 4233 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 23.9 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 0.7 sec Maximum memory used throughout the entire GUESS-calculation: 10.8 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 -312.5638238176622394 0.00e+00 1.69e-04 1.04e-03 4.41e-03 0.700 0.6 2 -312.5638823094381564 -5.85e-05 1.57e-04 9.46e-04 3.41e-03 0.700 1.0 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -312.5639272697617912 -4.50e-05 4.12e-04 2.36e-03 2.47e-03 0.6 *** Restarting incremental Fock matrix formation *** 4 -312.5640333318164608 -1.06e-04 7.91e-05 7.98e-04 1.10e-04 0.5 5 -312.5640320759137580 1.26e-06 5.04e-05 6.39e-04 3.36e-04 0.3 6 -312.5640338719380793 -1.80e-06 2.51e-05 2.25e-04 4.28e-05 0.2 7 -312.5640337976736305 7.43e-08 1.48e-05 1.23e-04 3.54e-05 0.3 8 -312.5640339350105137 -1.37e-07 1.68e-06 1.20e-05 1.47e-06 0.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -312.56403393599300 Eh -8505.29976 eV Components: Nuclear Repulsion : 341.07184879312211 Eh 9281.03684 eV Electronic Energy : -653.63588272911511 Eh -17786.33661 eV One Electron Energy: -1095.11212596643531 Eh -29799.51593 eV Two Electron Energy: 441.47624323732015 Eh 12013.17932 eV Virial components: Potential Energy : -621.17931451567085 Eh -16903.14849 eV Kinetic Energy : 308.61528057967786 Eh 8397.84872 eV Virial Ratio : 2.01279506753165 DFT components: N(Alpha) : 30.999973960834 electrons N(Beta) : 30.999973960834 electrons N(Total) : 61.999947921668 electrons E(X) : -45.979384058768 Eh E(C) : -2.007225251016 Eh E(XC) : -47.986609309783 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3734e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1953e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6757e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4706e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4653e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4182e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 4 sec Finished LeanSCF after 4.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016830499 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.580864434911 ------------------------- -------------------- ************************************************************ * 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 ( 0.2 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 : 0.000366064 -0.000073778 0.000056744 2 C : 0.000209611 -0.000125960 0.000155181 3 C : 0.000113936 0.000088286 0.000170075 4 C : 0.000072553 -0.000023456 -0.000011740 5 C : -0.000011119 0.000264243 -0.000026218 6 C : -0.000105004 0.000134558 -0.000219390 7 C : -0.000279969 -0.000149715 -0.000116554 8 C : -0.000393266 -0.000132842 -0.000011994 9 H : 0.000088479 -0.000009207 0.000004799 10 H : 0.000059992 -0.000024184 0.000004872 11 H : 0.000055248 -0.000049280 0.000047031 12 H : 0.000047170 0.000025131 0.000031026 13 H : 0.000017690 0.000015235 0.000076887 14 H : 0.000037254 -0.000004549 -0.000046497 15 H : 0.000028689 -0.000031707 0.000027492 16 H : -0.000007528 0.000085471 -0.000027988 17 H : -0.000013985 0.000071233 0.000028012 18 H : -0.000015226 0.000024337 -0.000082504 19 H : -0.000030348 0.000041837 -0.000040595 20 H : -0.000092112 -0.000075039 -0.000032022 21 H : -0.000085547 -0.000018871 0.000003681 22 H : -0.000062581 -0.000031745 0.000009704 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 ... 0.0008984417 RMS gradient ... 0.0001105905 MAX gradient ... 0.0003932663 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000142616 -0.000506515 0.000168597 2 C : 0.001137804 0.000220814 -0.000343854 3 C : -0.000901083 -0.000227417 0.001021978 4 C : 0.000055808 0.000859493 -0.000582602 5 C : 0.000352729 -0.000097746 -0.000330739 6 C : -0.000908413 -0.000163475 0.000996796 7 C : 0.000436935 0.000270347 -0.000235589 8 C : -0.000979133 -0.000604059 0.000035974 9 H : -0.000126924 0.000229863 -0.000080518 10 H : -0.000050753 -0.000105458 0.000079648 11 H : -0.000148821 -0.000228375 0.000098074 12 H : 0.000061717 0.000136002 -0.000095211 13 H : 0.000119424 0.000202641 -0.000162650 14 H : 0.000002626 -0.000032352 0.000016971 15 H : 0.000023003 -0.000217002 0.000134262 16 H : 0.000289542 -0.000171212 -0.000111405 17 H : -0.000132887 -0.000085877 0.000039056 18 H : -0.000015880 0.000267441 -0.000209828 19 H : 0.000288054 0.000092831 -0.000475568 20 H : 0.000059236 -0.000038279 0.000130267 21 H : 0.000199434 0.000354531 -0.000042384 22 H : 0.000094969 -0.000156197 -0.000051275 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001197216 -0.0006229599 -0.0001117143 Norm of the Cartesian gradient ... 0.0031080602 RMS gradient ... 0.0003825758 MAX gradient ... 0.0011378041 ------- TIMINGS ------- Total SCF gradient time .... 1.285 sec Densities .... 0.015 sec ( 1.2%) One electron gradient .... 0.156 sec ( 12.1%) RI-J Coulomb gradient .... 0.262 sec ( 20.4%) XC gradient .... 0.802 sec ( 62.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 93 Current Energy .... -312.580864435 Eh Current gradient norm .... 0.003108060 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 .... 0.999005876 Lowest eigenvalues of augmented Hessian: -0.000039316 0.009102240 0.012823305 0.012893200 0.013462406 Length of the computed step .... 0.044623042 The final length of the internal step .... 0.044623042 Converting the step to Cartesian space: Initial RMS(Int)= 0.0046271939 Transforming coordinates: Iter 0: RMS(Cart)= 0.0091948347 RMS(Int)= 0.0046262316 done Storing new coordinates .... done The predicted energy change is .... -0.000019697 Previously predicted energy change .... -0.000101072 Actually observed energy change .... -0.000124773 Ratio of predicted to observed change .... 1.234492079 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001247727 0.0000050000 NO RMS gradient 0.0002562818 0.0001000000 NO MAX gradient 0.0009126886 0.0003000000 NO RMS step 0.0046271939 0.0020000000 NO MAX step 0.0153674047 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.20 Max(Dihed) 0.88 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3440 -0.000085 -0.0000 1.3440 2. B(C 2,C 1) 1.5036 0.000913 -0.0015 1.5021 3. B(C 3,C 2) 1.5396 0.000529 -0.0011 1.5385 4. B(C 4,C 3) 1.5314 0.000029 -0.0002 1.5313 5. B(C 5,C 4) 1.5427 0.000445 -0.0010 1.5418 6. B(C 6,C 5) 1.5035 0.000221 -0.0006 1.5029 7. B(C 7,C 6) 1.3452 0.000671 -0.0008 1.3444 8. B(H 8,C 0) 1.1038 0.000178 -0.0004 1.1034 9. B(H 9,C 0) 1.1013 0.000062 -0.0001 1.1012 10. B(H 10,C 1) 1.1076 0.000281 -0.0006 1.1070 11. B(H 11,C 2) 1.1123 0.000175 -0.0004 1.1120 12. B(H 12,C 2) 1.1145 -0.000150 0.0003 1.1148 13. B(H 13,C 3) 1.1128 -0.000005 0.0000 1.1129 14. B(H 14,C 3) 1.1128 0.000217 -0.0004 1.1124 15. B(H 15,C 4) 1.1124 0.000016 -0.0000 1.1124 16. B(H 16,C 4) 1.1129 0.000077 -0.0002 1.1128 17. B(H 17,C 5) 1.1154 0.000121 -0.0002 1.1152 18. B(H 18,C 5) 1.1106 -0.000015 0.0000 1.1107 19. B(H 19,C 6) 1.1061 0.000077 -0.0002 1.1059 20. B(H 20,C 7) 1.1040 0.000200 -0.0004 1.1036 21. B(H 21,C 7) 1.1013 0.000071 -0.0001 1.1012 22. A(C 1,C 0,H 9) 121.65 -0.000017 0.02 121.68 23. A(C 1,C 0,H 8) 121.22 -0.000212 0.13 121.35 24. A(H 8,C 0,H 9) 117.13 0.000230 -0.15 116.97 25. A(C 0,C 1,H 10) 118.67 -0.000238 0.05 118.72 26. A(C 0,C 1,C 2) 125.79 0.000578 -0.08 125.72 27. A(C 2,C 1,H 10) 115.53 -0.000340 0.03 115.55 28. A(C 3,C 2,H 11) 109.70 -0.000101 0.09 109.79 29. A(C 1,C 2,H 11) 109.79 -0.000057 0.06 109.86 30. A(C 1,C 2,H 12) 109.31 0.000119 -0.08 109.23 31. A(C 1,C 2,C 3) 113.23 0.000023 -0.05 113.18 32. A(H 11,C 2,H 12) 106.14 -0.000094 0.04 106.18 33. A(C 3,C 2,H 12) 108.41 0.000105 -0.06 108.35 34. A(C 2,C 3,C 4) 113.19 0.000469 -0.09 113.10 35. A(H 13,C 3,H 14) 105.75 -0.000013 -0.02 105.73 36. A(C 4,C 3,H 14) 110.09 0.000048 -0.01 110.08 37. A(C 2,C 3,H 14) 108.75 -0.000354 0.07 108.82 38. A(C 4,C 3,H 13) 109.74 -0.000124 0.04 109.78 39. A(C 2,C 3,H 13) 109.04 -0.000062 0.00 109.04 40. A(H 15,C 4,H 16) 106.08 0.000145 -0.05 106.03 41. A(C 5,C 4,H 16) 108.95 -0.000240 0.08 109.04 42. A(C 3,C 4,H 16) 109.39 -0.000106 -0.01 109.38 43. A(C 5,C 4,H 15) 108.41 0.000030 -0.01 108.40 44. A(C 3,C 4,H 15) 108.70 -0.000464 0.15 108.85 45. A(C 3,C 4,C 5) 114.93 0.000605 -0.16 114.78 46. A(C 6,C 5,H 18) 109.46 0.000461 -0.11 109.34 47. A(C 4,C 5,H 18) 109.31 -0.000051 -0.04 109.27 48. A(C 6,C 5,H 17) 108.93 -0.000077 0.03 108.96 49. A(C 4,C 5,H 17) 108.14 -0.000426 0.09 108.23 50. A(C 4,C 5,C 6) 114.69 0.000610 -0.16 114.53 51. A(H 17,C 5,H 18) 105.95 -0.000629 0.20 106.15 52. A(C 5,C 6,C 7) 125.25 0.000400 -0.06 125.19 53. A(C 7,C 6,H 19) 118.37 -0.000197 0.00 118.37 54. A(C 5,C 6,H 19) 116.37 -0.000203 0.06 116.43 55. A(H 20,C 7,H 21) 117.18 0.000355 -0.19 116.99 56. A(C 6,C 7,H 21) 121.71 0.000016 0.05 121.76 57. A(C 6,C 7,H 20) 121.11 -0.000371 0.14 121.25 58. D(H 10,C 1,C 0,H 9) -0.57 -0.000033 0.04 -0.53 59. D(H 10,C 1,C 0,H 8) 179.73 -0.000027 0.03 179.76 60. D(C 2,C 1,C 0,H 8) 0.85 -0.000007 0.07 0.91 61. D(C 2,C 1,C 0,H 9) -179.46 -0.000012 0.08 -179.38 62. D(C 3,C 2,C 1,C 0) 118.81 -0.000125 0.10 118.91 63. D(H 11,C 2,C 1,C 0) -4.18 0.000032 -0.03 -4.20 64. D(H 12,C 2,C 1,C 0) -120.23 0.000109 -0.06 -120.29 65. D(H 11,C 2,C 1,H 10) 176.91 0.000051 0.01 176.92 66. D(C 3,C 2,C 1,H 10) -60.11 -0.000106 0.14 -59.97 67. D(H 13,C 3,C 2,H 11) 63.63 0.000048 0.08 63.71 68. D(C 4,C 3,C 2,H 12) 56.68 -0.000176 0.13 56.81 69. D(C 4,C 3,C 2,H 11) -58.82 -0.000068 0.07 -58.75 70. D(H 13,C 3,C 2,C 1) -59.40 0.000180 -0.04 -59.44 71. D(H 13,C 3,C 2,H 12) 179.12 -0.000060 0.14 179.26 72. D(C 4,C 3,C 2,C 1) 178.15 0.000064 -0.05 178.10 73. D(H 15,C 4,C 3,H 14) 178.39 0.000016 -0.67 177.72 74. D(H 15,C 4,C 3,H 13) -65.61 -0.000044 -0.68 -66.29 75. D(H 15,C 4,C 3,C 2) 56.44 0.000111 -0.69 55.75 76. D(C 5,C 4,C 3,H 14) -59.93 0.000119 -0.69 -60.62 77. D(C 5,C 4,C 3,H 13) 56.07 0.000059 -0.69 55.38 78. D(C 5,C 4,C 3,C 2) 178.12 0.000214 -0.70 177.42 79. D(H 17,C 5,C 4,H 15) 63.68 -0.000077 0.21 63.89 80. D(H 17,C 5,C 4,C 3) -58.16 0.000090 0.14 -58.02 81. D(C 6,C 5,C 4,H 16) -59.55 -0.000024 0.19 -59.35 82. D(C 6,C 5,C 4,H 15) -174.57 -0.000084 0.21 -174.36 83. D(H 17,C 5,C 4,H 16) 178.70 -0.000016 0.20 178.89 84. D(C 6,C 5,C 4,C 3) 63.59 0.000082 0.13 63.73 85. D(H 19,C 6,C 5,C 4) -62.36 0.000244 -0.73 -63.10 86. D(C 7,C 6,C 5,H 18) -5.84 -0.000341 -0.66 -6.50 87. D(C 7,C 6,C 5,H 17) -121.26 0.000200 -0.85 -122.11 88. D(C 7,C 6,C 5,C 4) 117.42 0.000394 -0.88 116.54 89. D(H 19,C 6,C 5,H 17) 58.96 0.000050 -0.70 58.25 90. D(H 21,C 7,C 6,H 19) -0.17 0.000025 0.02 -0.15 91. D(H 21,C 7,C 6,C 5) -179.94 -0.000128 0.17 -179.77 92. D(H 20,C 7,C 6,H 19) -179.88 0.000020 0.03 -179.84 93. D(H 20,C 7,C 6,C 5) 0.35 -0.000133 0.19 0.54 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.574 %) Internal coordinates : 0.000 s ( 0.463 %) B/P matrices and projection : 0.003 s (63.037 %) Hessian update/contruction : 0.001 s (12.444 %) Making the step : 0.001 s (14.574 %) Converting the step to Cartesian: 0.000 s ( 1.611 %) Storing new data : 0.000 s ( 0.648 %) Checking convergence : 0.000 s ( 0.537 %) Final printing : 0.000 s ( 5.759 %) Total time : 0.005 s Time for energy+gradient : 9.445 s Time for complete geometry iter : 10.010 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.907863 -0.574631 1.156931 C 2.588314 -0.685402 1.386636 C 1.558871 0.373974 1.114224 C 0.493014 -0.065213 0.095410 C -0.581481 0.998625 -0.146422 C -1.634948 0.623429 -1.207786 C -2.482294 -0.566011 -0.852849 C -3.812248 -0.539501 -0.658058 H 4.343224 0.352417 0.746431 H 4.603791 -1.400169 1.373197 H 2.197564 -1.636988 1.795585 H 2.057348 1.303034 0.760875 H 1.045045 0.640285 2.067074 H 0.992772 -0.321139 -0.865414 H 0.023169 -1.008473 0.451632 H -0.086917 1.943911 -0.461436 H -1.097693 1.226675 0.812608 H -1.105323 0.417576 -2.167360 H -2.291125 1.498965 -1.398716 H -1.953873 -1.531055 -0.741010 H -4.387290 0.396880 -0.759892 H -4.377783 -1.447194 -0.395563 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.384791 -1.085895 2.186283 1 C 6.0000 0 12.011 4.891205 -1.295222 2.620363 2 C 6.0000 0 12.011 2.945840 0.706709 2.105578 3 C 6.0000 0 12.011 0.931661 -0.123234 0.180298 4 C 6.0000 0 12.011 -1.098839 1.887128 -0.276697 5 C 6.0000 0 12.011 -3.089604 1.178110 -2.282385 6 C 6.0000 0 12.011 -4.690856 -1.069605 -1.611652 7 C 6.0000 0 12.011 -7.204104 -1.019508 -1.243549 8 H 1.0000 0 1.008 8.207504 0.665972 1.410550 9 H 1.0000 0 1.008 8.699903 -2.645936 2.594966 10 H 1.0000 0 1.008 4.152795 -3.093458 3.393164 11 H 1.0000 0 1.008 3.887824 2.462378 1.437846 12 H 1.0000 0 1.008 1.974849 1.209963 3.906205 13 H 1.0000 0 1.008 1.876067 -0.606865 -1.635396 14 H 1.0000 0 1.008 0.043782 -1.905738 0.853461 15 H 1.0000 0 1.008 -0.164250 3.673460 -0.871987 16 H 1.0000 0 1.008 -2.074339 2.318079 1.535607 17 H 1.0000 0 1.008 -2.088758 0.789105 -4.095717 18 H 1.0000 0 1.008 -4.329599 2.832633 -2.643190 19 H 1.0000 0 1.008 -3.692285 -2.893275 -1.400307 20 H 1.0000 0 1.008 -8.290777 0.749995 -1.435988 21 H 1.0000 0 1.008 -8.272812 -2.734800 -0.747505 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343965477453 0.00000000 0.00000000 C 2 1 0 1.502078330047 125.71602940 0.00000000 C 3 2 1 1.538479683796 113.17698268 118.90728172 C 4 3 2 1.531264574096 113.10371062 178.10417321 C 5 4 3 1.541771566814 114.77861953 177.41829014 C 6 5 4 1.502911452615 114.53538816 63.73130119 C 7 6 5 1.344404473452 125.19459711 116.53051758 H 1 2 3 1.103389302457 121.34797569 0.91312258 H 1 2 3 1.101181139121 121.67796728 180.62050844 H 2 1 3 1.106995999717 118.72196180 178.84506216 H 3 2 1 1.111974422540 109.85624834 355.79567533 H 3 2 1 1.114837876612 109.22891850 239.71085763 H 4 3 2 1.112851886066 109.04333100 300.55825310 H 4 3 2 1.112380128550 108.82170121 55.43804142 H 5 4 3 1.112381334382 108.85240153 55.75228509 H 5 4 3 1.112753578200 109.37772226 300.32060984 H 6 5 4 1.115194753938 108.22558305 301.97567715 H 6 5 4 1.110669197821 109.28005100 186.79659626 H 7 6 5 1.105914935359 116.42993396 296.90091834 H 8 7 6 1.103563713182 121.25434081 0.53555187 H 8 7 6 1.101199884870 121.75761646 180.22712784 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539726685830 0.00000000 0.00000000 C 2 1 0 2.838516675486 125.71602940 0.00000000 C 3 2 1 2.907305264976 113.17698268 118.90728172 C 4 3 2 2.893670683616 113.10371062 178.10417321 C 5 4 3 2.913526022344 114.77861953 177.41829014 C 6 5 4 2.840091048976 114.53538816 63.73130119 C 7 6 5 2.540556268042 125.19459711 116.53051758 H 1 2 3 2.085103600743 121.34797569 0.91312258 H 1 2 3 2.080930776778 121.67796728 180.62050844 H 2 1 3 2.091919270811 118.72196180 178.84506216 H 3 2 1 2.101327126526 109.85624834 355.79567533 H 3 2 1 2.106738270519 109.22891850 239.71085763 H 4 3 2 2.102985292283 109.04333100 300.55825310 H 4 3 2 2.102093799775 108.82170121 55.43804142 H 5 4 3 2.102096078467 108.85240153 55.75228509 H 5 4 3 2.102799517339 109.37772226 300.32060984 H 6 5 4 2.107412670928 108.22558305 301.97567715 H 6 5 4 2.098860609263 109.28005100 186.79659626 H 7 6 5 2.089876355241 116.42993396 296.90091834 H 8 7 6 2.085433189248 121.25434081 0.53555187 H 8 7 6 2.080966201110 121.75761646 180.22712784 ************************************************************ * 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 ... 22 Number of basis functions ... 182 Number of shells ... 90 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 ... 546 # of shells in Aux-J ... 190 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 ( 0.1 sec) Dimension = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3585 Total number of primitive shell pairs ... 14007 Primitive shell pairs kept ... 8973 la=0 lb=0: 1241 shell pairs la=1 lb=0: 1372 shell pairs la=1 lb=1: 396 shell pairs la=2 lb=0: 353 shell pairs la=2 lb=1: 195 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 182 fit in memory :Max Core in MB = 4096.00 MB in use = 8.10 MB left = 4087.90 MB needed = 0.51 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.328384240761 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.302e-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 ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 93132 Total number of batches ... 1467 Average number of points per batch ... 63 Average number of grid points per atom ... 4233 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.8 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 -312.5639595455495510 0.00e+00 9.91e-05 9.45e-04 3.30e-03 0.700 0.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -312.5639815651080653 -2.20e-05 3.22e-04 3.04e-03 2.61e-03 0.9 *** Restarting incremental Fock matrix formation *** 3 -312.5640393193136788 -5.78e-05 7.56e-05 4.67e-04 1.36e-04 0.5 4 -312.5640402139058551 -8.95e-07 4.21e-05 5.15e-04 1.28e-04 0.3 5 -312.5640399188531546 2.95e-07 3.21e-05 3.40e-04 2.15e-04 0.7 6 -312.5640403868191015 -4.68e-07 1.14e-05 9.63e-05 1.48e-05 0.8 7 -312.5640403710275450 1.58e-08 6.81e-06 5.95e-05 1.70e-05 0.2 8 -312.5640403998565944 -2.88e-08 1.51e-06 1.89e-05 3.32e-06 0.2 9 -312.5640403964445113 3.41e-09 9.95e-07 1.45e-05 8.88e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -312.56404039889605 Eh -8505.29994 eV Components: Nuclear Repulsion : 341.32838424076112 Eh 9288.01753 eV Electronic Energy : -653.89242463965707 Eh -17793.31747 eV One Electron Energy: -1095.62283248028325 Eh -29813.41296 eV Two Electron Energy: 441.73040784062613 Eh 12020.09549 eV Virial components: Potential Energy : -621.19195622588325 Eh -16903.49249 eV Kinetic Energy : 308.62791582698719 Eh 8398.19255 eV Virial Ratio : 2.01275362457528 DFT components: N(Alpha) : 30.999973289168 electrons N(Beta) : 30.999973289168 electrons N(Total) : 61.999946578337 electrons E(X) : -45.982442223752 Eh E(C) : -2.007485114382 Eh E(XC) : -47.989927338135 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.4121e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4536e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.9531e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6060e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.8847e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2359e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 5 sec Finished LeanSCF after 5.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016849545 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.580889943932 ------------------------- -------------------- ************************************************************ * 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 : 0.000366422 -0.000073805 0.000056305 2 C : 0.000209991 -0.000125748 0.000155406 3 C : 0.000114658 0.000088708 0.000170211 4 C : 0.000072217 -0.000024064 -0.000010100 5 C : -0.000011524 0.000264371 -0.000025074 6 C : -0.000104762 0.000134544 -0.000220386 7 C : -0.000279394 -0.000149587 -0.000118309 8 C : -0.000395009 -0.000132943 -0.000012188 9 H : 0.000088498 -0.000009224 0.000004624 10 H : 0.000060109 -0.000024259 0.000004832 11 H : 0.000055308 -0.000049116 0.000047097 12 H : 0.000047493 0.000025212 0.000030909 13 H : 0.000017893 0.000015374 0.000076657 14 H : 0.000037282 -0.000004768 -0.000046005 15 H : 0.000028576 -0.000031850 0.000028278 16 H : -0.000007558 0.000085761 -0.000027574 17 H : -0.000013974 0.000071167 0.000028356 18 H : -0.000015145 0.000024412 -0.000082913 19 H : -0.000030336 0.000041681 -0.000040912 20 H : -0.000091763 -0.000075069 -0.000032744 21 H : -0.000086063 -0.000018867 0.000003732 22 H : -0.000062918 -0.000031928 0.000009798 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 ... 0.0008999746 RMS gradient ... 0.0001107792 MAX gradient ... 0.0003950094 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000123382 -0.000093006 0.000051464 2 C : 0.000317443 0.000140361 -0.000206837 3 C : -0.000388626 -0.000259178 0.000262390 4 C : 0.000014563 0.000353577 -0.000298729 5 C : 0.000093974 -0.000033429 -0.000128353 6 C : -0.000372217 -0.000331213 0.000838003 7 C : 0.000094139 0.000445428 -0.000154704 8 C : -0.000006375 -0.000259799 -0.000104392 9 H : 0.000008164 -0.000058911 0.000037992 10 H : -0.000033360 0.000037847 -0.000016547 11 H : -0.000082581 0.000086951 -0.000013722 12 H : 0.000013705 0.000008886 0.000014596 13 H : 0.000045499 0.000066604 -0.000006725 14 H : 0.000008245 -0.000119400 0.000068759 15 H : 0.000107583 -0.000041673 0.000034068 16 H : 0.000048892 -0.000076068 -0.000076520 17 H : -0.000010435 -0.000076156 0.000014397 18 H : -0.000037021 0.000063185 -0.000144643 19 H : 0.000164101 0.000074543 -0.000231977 20 H : -0.000008150 0.000031165 0.000106845 21 H : 0.000113831 -0.000016022 0.000021625 22 H : 0.000032008 0.000056307 -0.000066987 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001286692 -0.0006171994 -0.0001087719 Norm of the Cartesian gradient ... 0.0014860424 RMS gradient ... 0.0001829192 MAX gradient ... 0.0008380033 ------- TIMINGS ------- Total SCF gradient time .... 1.250 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.076 sec ( 6.1%) RI-J Coulomb gradient .... 0.221 sec ( 17.7%) XC gradient .... 0.908 sec ( 72.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 93 Current Energy .... -312.580889944 Eh Current gradient norm .... 0.001486042 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999458231 Lowest eigenvalues of augmented Hessian: -0.000012844 0.006866502 0.012842237 0.012893152 0.013170392 Length of the computed step .... 0.032930510 The final length of the internal step .... 0.032930510 Converting the step to Cartesian space: Initial RMS(Int)= 0.0034147349 Transforming coordinates: Iter 0: RMS(Cart)= 0.0075661975 RMS(Int)= 0.0034141127 done Storing new coordinates .... done The predicted energy change is .... -0.000006429 Previously predicted energy change .... -0.000019697 Actually observed energy change .... -0.000025509 Ratio of predicted to observed change .... 1.295075993 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000255090 0.0000050000 NO RMS gradient 0.0001096349 0.0001000000 NO MAX gradient 0.0003605874 0.0003000000 NO RMS step 0.0034147349 0.0020000000 NO MAX step 0.0138761288 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.16 Max(Dihed) 0.80 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) 1.3440 -0.000158 0.0001 1.3441 2. B(C 2,C 1) 1.5021 -0.000050 -0.0004 1.5016 3. B(C 3,C 2) 1.5385 -0.000117 -0.0002 1.5383 4. B(C 4,C 3) 1.5313 -0.000178 0.0002 1.5315 5. B(C 5,C 4) 1.5418 -0.000199 -0.0001 1.5417 6. B(C 6,C 5) 1.5029 -0.000361 0.0003 1.5033 7. B(C 7,C 6) 1.3444 -0.000156 -0.0001 1.3443 8. B(H 8,C 0) 1.1034 -0.000056 -0.0001 1.1033 9. B(H 9,C 0) 1.1012 -0.000054 0.0000 1.1012 10. B(H 10,C 1) 1.1070 -0.000054 -0.0001 1.1069 11. B(H 11,C 2) 1.1120 0.000012 -0.0002 1.1118 12. B(H 12,C 2) 1.1148 -0.000014 0.0002 1.1150 13. B(H 13,C 3) 1.1129 -0.000027 0.0001 1.1129 14. B(H 14,C 3) 1.1124 0.000001 -0.0002 1.1122 15. B(H 15,C 4) 1.1124 -0.000021 0.0000 1.1124 16. B(H 16,C 4) 1.1128 0.000001 -0.0001 1.1127 17. B(H 17,C 5) 1.1152 0.000093 -0.0003 1.1149 18. B(H 18,C 5) 1.1107 0.000001 -0.0000 1.1107 19. B(H 19,C 6) 1.1059 -0.000020 -0.0000 1.1059 20. B(H 20,C 7) 1.1036 -0.000075 -0.0001 1.1035 21. B(H 21,C 7) 1.1012 -0.000076 0.0000 1.1012 22. A(C 1,C 0,H 9) 121.68 -0.000016 0.01 121.69 23. A(C 1,C 0,H 8) 121.35 0.000043 0.02 121.36 24. A(H 8,C 0,H 9) 116.97 -0.000027 -0.02 116.95 25. A(C 0,C 1,H 10) 118.72 -0.000030 0.02 118.74 26. A(C 0,C 1,C 2) 125.72 0.000285 -0.09 125.63 27. A(C 2,C 1,H 10) 115.55 -0.000255 0.07 115.62 28. A(C 3,C 2,H 11) 109.79 0.000056 0.03 109.82 29. A(C 1,C 2,H 11) 109.86 0.000030 0.03 109.89 30. A(C 1,C 2,H 12) 109.23 0.000084 -0.06 109.17 31. A(C 1,C 2,C 3) 113.18 -0.000218 0.03 113.21 32. A(H 11,C 2,H 12) 106.18 -0.000059 0.02 106.20 33. A(C 3,C 2,H 12) 108.35 0.000118 -0.06 108.29 34. A(C 2,C 3,C 4) 113.10 0.000020 -0.04 113.06 35. A(H 13,C 3,H 14) 105.73 -0.000075 0.03 105.76 36. A(C 4,C 3,H 14) 110.08 0.000124 -0.01 110.06 37. A(C 2,C 3,H 14) 108.82 -0.000152 0.09 108.91 38. A(C 4,C 3,H 13) 109.79 0.000062 -0.04 109.75 39. A(C 2,C 3,H 13) 109.04 0.000013 -0.02 109.03 40. A(H 15,C 4,H 16) 106.03 0.000060 -0.04 105.99 41. A(C 5,C 4,H 16) 109.04 -0.000009 0.02 109.06 42. A(C 3,C 4,H 16) 109.38 -0.000005 0.01 109.39 43. A(C 5,C 4,H 15) 108.40 0.000027 -0.01 108.39 44. A(C 3,C 4,H 15) 108.85 -0.000051 0.07 108.92 45. A(C 3,C 4,C 5) 114.78 -0.000015 -0.04 114.73 46. A(C 6,C 5,H 18) 109.35 0.000288 -0.12 109.23 47. A(C 4,C 5,H 18) 109.28 -0.000025 -0.06 109.22 48. A(C 6,C 5,H 17) 108.96 -0.000077 0.05 109.01 49. A(C 4,C 5,H 17) 108.23 -0.000162 0.09 108.31 50. A(C 4,C 5,C 6) 114.54 0.000245 -0.11 114.43 51. A(H 17,C 5,H 18) 106.15 -0.000319 0.16 106.31 52. A(C 5,C 6,C 7) 125.19 0.000203 -0.06 125.13 53. A(C 7,C 6,H 19) 118.37 -0.000121 0.03 118.40 54. A(C 5,C 6,H 19) 116.43 -0.000081 0.03 116.46 55. A(H 20,C 7,H 21) 116.99 0.000054 -0.05 116.93 56. A(C 6,C 7,H 21) 121.76 0.000059 -0.00 121.75 57. A(C 6,C 7,H 20) 121.25 -0.000112 0.06 121.31 58. D(H 10,C 1,C 0,H 9) -0.53 0.000004 0.00 -0.53 59. D(H 10,C 1,C 0,H 8) 179.76 0.000001 0.00 179.76 60. D(C 2,C 1,C 0,H 8) 0.91 0.000013 -0.00 0.91 61. D(C 2,C 1,C 0,H 9) -179.38 0.000017 -0.01 -179.39 62. D(C 3,C 2,C 1,C 0) 118.91 -0.000046 0.09 118.99 63. D(H 11,C 2,C 1,C 0) -4.20 0.000014 0.00 -4.20 64. D(H 12,C 2,C 1,C 0) -120.29 0.000020 -0.01 -120.30 65. D(H 11,C 2,C 1,H 10) 176.92 0.000024 -0.01 176.91 66. D(C 3,C 2,C 1,H 10) -59.97 -0.000035 0.08 -59.89 67. D(H 13,C 3,C 2,H 11) 63.70 0.000025 -0.04 63.66 68. D(C 4,C 3,C 2,H 12) 56.81 -0.000052 0.05 56.86 69. D(C 4,C 3,C 2,H 11) -58.75 -0.000078 0.04 -58.71 70. D(H 13,C 3,C 2,C 1) -59.44 0.000099 -0.13 -59.57 71. D(H 13,C 3,C 2,H 12) 179.26 0.000050 -0.03 179.23 72. D(C 4,C 3,C 2,C 1) 178.10 -0.000004 -0.04 178.06 73. D(H 15,C 4,C 3,H 14) 177.72 0.000004 -0.38 177.33 74. D(H 15,C 4,C 3,H 13) -66.29 0.000021 -0.38 -66.67 75. D(H 15,C 4,C 3,C 2) 55.75 0.000096 -0.45 55.30 76. D(C 5,C 4,C 3,H 14) -60.62 -0.000010 -0.37 -60.99 77. D(C 5,C 4,C 3,H 13) 55.38 0.000007 -0.37 55.01 78. D(C 5,C 4,C 3,C 2) 177.42 0.000082 -0.45 176.97 79. D(H 17,C 5,C 4,H 15) 63.89 -0.000006 -0.02 63.87 80. D(H 17,C 5,C 4,C 3) -58.02 0.000050 -0.07 -58.09 81. D(C 6,C 5,C 4,H 16) -59.35 0.000020 -0.01 -59.36 82. D(C 6,C 5,C 4,H 15) -174.36 -0.000061 0.04 -174.32 83. D(H 17,C 5,C 4,H 16) 178.89 0.000075 -0.06 178.83 84. D(C 6,C 5,C 4,C 3) 63.73 -0.000005 -0.02 63.72 85. D(H 19,C 6,C 5,C 4) -63.10 0.000156 -0.70 -63.80 86. D(C 7,C 6,C 5,H 18) -6.50 -0.000139 -0.57 -7.06 87. D(C 7,C 6,C 5,H 17) -122.12 0.000125 -0.72 -122.84 88. D(C 7,C 6,C 5,C 4) 116.53 0.000226 -0.80 115.74 89. D(H 19,C 6,C 5,H 17) 58.26 0.000056 -0.63 57.63 90. D(H 21,C 7,C 6,H 19) -0.15 0.000000 0.04 -0.11 91. D(H 21,C 7,C 6,C 5) -179.77 -0.000070 0.13 -179.64 92. D(H 20,C 7,C 6,H 19) -179.84 -0.000001 0.05 -179.80 93. D(H 20,C 7,C 6,C 5) 0.54 -0.000072 0.14 0.68 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.703 %) Internal coordinates : 0.000 s ( 0.815 %) B/P matrices and projection : 0.001 s (35.616 %) Hessian update/contruction : 0.000 s (12.403 %) Making the step : 0.001 s (31.618 %) Converting the step to Cartesian: 0.000 s ( 2.518 %) Storing new data : 0.000 s ( 0.926 %) Checking convergence : 0.000 s ( 1.148 %) Final printing : 0.000 s (14.217 %) Total time : 0.003 s Time for energy+gradient : 10.204 s Time for complete geometry iter : 10.946 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.906135 -0.574006 1.157025 C 2.586717 -0.684770 1.388205 C 1.558377 0.374193 1.112510 C 0.490404 -0.067500 0.097307 C -0.583005 0.997426 -0.145813 C -1.632429 0.623951 -1.211706 C -2.479450 -0.567026 -0.859716 C -3.807522 -0.538035 -0.653694 H 4.340891 0.351731 0.743104 H 4.602842 -1.398335 1.375479 H 2.196592 -1.634934 1.800647 H 2.056940 1.301720 0.755778 H 1.045487 0.643389 2.065240 H 0.988340 -0.325923 -0.863856 H 0.019467 -1.008998 0.456232 H -0.088211 1.943889 -0.456994 H -1.102452 1.223601 0.811843 H -1.100908 0.420902 -2.170514 H -2.290728 1.498643 -1.399150 H -1.952449 -1.534023 -0.758938 H -4.381677 0.399925 -0.744885 H -4.373361 -1.445823 -0.392008 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.381525 -1.084714 2.186461 1 C 6.0000 0 12.011 4.888187 -1.294028 2.623327 2 C 6.0000 0 12.011 2.944905 0.707123 2.102340 3 C 6.0000 0 12.011 0.926730 -0.127556 0.183883 4 C 6.0000 0 12.011 -1.101720 1.884861 -0.275546 5 C 6.0000 0 12.011 -3.084844 1.179096 -2.289792 6 C 6.0000 0 12.011 -4.685482 -1.071523 -1.624628 7 C 6.0000 0 12.011 -7.195175 -1.016739 -1.235302 8 H 1.0000 0 1.008 8.203095 0.664676 1.404263 9 H 1.0000 0 1.008 8.698111 -2.642471 2.599278 10 H 1.0000 0 1.008 4.150957 -3.089578 3.402730 11 H 1.0000 0 1.008 3.887053 2.459895 1.428213 12 H 1.0000 0 1.008 1.975685 1.215828 3.902738 13 H 1.0000 0 1.008 1.867693 -0.615905 -1.632451 14 H 1.0000 0 1.008 0.036786 -1.906729 0.862153 15 H 1.0000 0 1.008 -0.166695 3.673419 -0.863593 16 H 1.0000 0 1.008 -2.083332 2.312271 1.534161 17 H 1.0000 0 1.008 -2.080414 0.795390 -4.101676 18 H 1.0000 0 1.008 -4.328849 2.832024 -2.644010 19 H 1.0000 0 1.008 -3.689594 -2.898883 -1.434185 20 H 1.0000 0 1.008 -8.280169 0.755749 -1.407629 21 H 1.0000 0 1.008 -8.264454 -2.732210 -0.740787 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344089315031 0.00000000 0.00000000 C 2 1 0 1.501630510471 125.63024234 0.00000000 C 3 2 1 1.538277339218 113.21114220 118.99311007 C 4 3 2 1.531463560651 113.06149006 178.06305772 C 5 4 3 1.541720913967 114.73356050 176.97156411 C 6 5 4 1.503251802735 114.42964993 63.71557176 C 7 6 5 1.344269824511 125.13254606 115.73371084 H 1 2 3 1.103328012404 121.36432195 0.90802952 H 1 2 3 1.101200523398 121.68557533 180.61235464 H 2 1 3 1.106850545674 118.73949432 178.85345390 H 3 2 1 1.111813941871 109.88536580 355.79849797 H 3 2 1 1.114995887956 109.17121108 239.70178215 H 4 3 2 1.112904242306 109.02756486 300.43204326 H 4 3 2 1.112217560791 108.90810803 55.38076977 H 5 4 3 1.112406634174 108.92210654 55.29682406 H 5 4 3 1.112692247383 109.38559557 299.87217484 H 6 5 4 1.114924182799 108.31076272 301.90408441 H 6 5 4 1.110665929534 109.22921108 186.51633676 H 7 6 5 1.105879698565 116.46133958 296.19840274 H 8 7 6 1.103511890843 121.31169245 0.67765932 H 8 7 6 1.101240835020 121.75370820 180.36192265 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539960704937 0.00000000 0.00000000 C 2 1 0 2.837670419131 125.63024234 0.00000000 C 3 2 1 2.906922889138 113.21114220 118.99311007 C 4 3 2 2.894046713709 113.06149006 178.06305772 C 5 4 3 2.913430302336 114.73356050 176.97156411 C 6 5 4 2.840734217493 114.42964993 63.71557176 C 7 6 5 2.540301818421 125.13254606 115.73371084 H 1 2 3 2.084987779327 121.36432195 0.90802952 H 1 2 3 2.080967407753 121.68557533 180.61235464 H 2 1 3 2.091644402505 118.73949432 178.85345390 H 3 2 1 2.101023862011 109.88536580 355.79849797 H 3 2 1 2.107036868684 109.17121108 239.70178215 H 4 3 2 2.103084231237 109.02756486 300.43204326 H 4 3 2 2.101786591233 108.90810803 55.38076977 H 5 4 3 2.102143888146 108.92210654 55.29682406 H 5 4 3 2.102683618890 109.38559557 299.87217484 H 6 5 4 2.106901365576 108.31076272 301.90408441 H 6 5 4 2.098854433096 109.22921108 186.51633676 H 7 6 5 2.089809767351 116.46133958 296.19840274 H 8 7 6 2.085335259218 121.31169245 0.67765932 H 8 7 6 2.081043585678 121.75370820 180.36192265 ************************************************************ * 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 ... 22 Number of basis functions ... 182 Number of shells ... 90 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 ... 546 # of shells in Aux-J ... 190 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3585 Total number of primitive shell pairs ... 14007 Primitive shell pairs kept ... 8971 la=0 lb=0: 1241 shell pairs la=1 lb=0: 1372 shell pairs la=1 lb=1: 396 shell pairs la=2 lb=0: 353 shell pairs la=2 lb=1: 195 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 182 fit in memory :Max Core in MB = 4096.00 MB in use = 8.10 MB left = 4087.90 MB needed = 0.51 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.404234942835 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.298e-03 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 93128 Total number of batches ... 1467 Average number of points per batch ... 63 Average number of grid points per atom ... 4233 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 23.9 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: 10.8 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 -312.5639670564830794 0.00e+00 9.04e-05 1.10e-03 3.86e-03 0.700 0.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -312.5639873076116828 -2.03e-05 2.97e-04 3.54e-03 3.05e-03 1.0 *** Restarting incremental Fock matrix formation *** 3 -312.5640410763910495 -5.38e-05 7.00e-05 5.19e-04 1.62e-04 0.9 4 -312.5640421484130229 -1.07e-06 2.58e-05 2.80e-04 6.37e-05 0.3 5 -312.5640419465701143 2.02e-07 1.91e-05 2.10e-04 1.52e-04 0.1 6 -312.5640421965844098 -2.50e-07 4.54e-06 4.38e-05 5.76e-06 0.1 7 -312.5640421949193524 1.67e-09 2.65e-06 2.80e-05 7.10e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -312.56404219866488 Eh -8505.29999 eV Components: Nuclear Repulsion : 341.40423494283527 Eh 9290.08153 eV Electronic Energy : -653.96827714150015 Eh -17795.38152 eV One Electron Energy: -1095.77538918847586 Eh -29817.56424 eV Two Electron Energy: 441.80711204697570 Eh 12022.18271 eV Virial components: Potential Energy : -621.19341518994349 Eh -16903.53219 eV Kinetic Energy : 308.62937299127861 Eh 8398.23220 eV Virial Ratio : 2.01274884878666 DFT components: N(Alpha) : 30.999972667744 electrons N(Beta) : 30.999972667744 electrons N(Total) : 61.999945335489 electrons E(X) : -45.982793630010 Eh E(C) : -2.007514732035 Eh E(XC) : -47.990308362045 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.6651e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8044e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6455e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0468e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.0953e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.0760e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 4 sec Finished LeanSCF after 4.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016856542 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.580898740295 ------------------------- -------------------- ************************************************************ * 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 : 0.000366365 -0.000073593 0.000056230 2 C : 0.000210090 -0.000125526 0.000155722 3 C : 0.000114936 0.000088862 0.000169988 4 C : 0.000072269 -0.000024483 -0.000009094 5 C : -0.000011373 0.000264454 -0.000024528 6 C : -0.000104628 0.000134775 -0.000221070 7 C : -0.000279026 -0.000149544 -0.000119797 8 C : -0.000396247 -0.000132971 -0.000011714 9 H : 0.000088490 -0.000009233 0.000004589 10 H : 0.000060117 -0.000024261 0.000004858 11 H : 0.000055261 -0.000049038 0.000047183 12 H : 0.000047673 0.000025182 0.000030807 13 H : 0.000017943 0.000015422 0.000076461 14 H : 0.000037284 -0.000004976 -0.000045675 15 H : 0.000028549 -0.000032058 0.000028720 16 H : -0.000007513 0.000085866 -0.000027347 17 H : -0.000013825 0.000071132 0.000028541 18 H : -0.000015082 0.000024550 -0.000083297 19 H : -0.000030308 0.000041544 -0.000041107 20 H : -0.000091361 -0.000075157 -0.000033369 21 H : -0.000086503 -0.000018885 0.000003936 22 H : -0.000063113 -0.000032061 0.000009962 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 ... 0.0009008898 RMS gradient ... 0.0001108919 MAX gradient ... 0.0003962475 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000094345 0.000090485 -0.000022505 2 C : -0.000134830 0.000046658 -0.000043161 3 C : 0.000021605 -0.000120003 -0.000122231 4 C : -0.000038766 -0.000021106 -0.000030972 5 C : -0.000019389 0.000032346 -0.000005055 6 C : 0.000054030 -0.000204589 0.000376171 7 C : -0.000067545 0.000285665 -0.000035536 8 C : 0.000213542 -0.000038846 -0.000137987 9 H : 0.000032032 -0.000101008 0.000055917 10 H : -0.000022353 0.000045996 -0.000027292 11 H : -0.000028059 0.000125465 -0.000035297 12 H : -0.000009987 -0.000027556 0.000055090 13 H : -0.000008390 -0.000022496 0.000047078 14 H : 0.000013361 -0.000076418 0.000048877 15 H : 0.000084122 0.000018528 -0.000026621 16 H : -0.000065163 -0.000008225 -0.000038486 17 H : 0.000041654 -0.000035287 0.000005718 18 H : -0.000064997 -0.000033508 -0.000077055 19 H : 0.000033100 0.000028298 -0.000033808 20 H : -0.000001438 0.000040332 0.000069280 21 H : 0.000047419 -0.000096350 0.000023865 22 H : 0.000014397 0.000071620 -0.000045989 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0001335468 -0.0006140818 -0.0001053391 Norm of the Cartesian gradient ... 0.0007222628 RMS gradient ... 0.0000889044 MAX gradient ... 0.0003761711 ------- TIMINGS ------- Total SCF gradient time .... 1.091 sec Densities .... 0.003 sec ( 0.3%) One electron gradient .... 0.067 sec ( 6.1%) RI-J Coulomb gradient .... 0.190 sec ( 17.4%) XC gradient .... 0.789 sec ( 72.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 93 Current Energy .... -312.580898740 Eh Current gradient norm .... 0.000722263 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999544783 Lowest eigenvalues of augmented Hessian: -0.000006481 0.004642578 0.012376245 0.012845237 0.012902071 Length of the computed step .... 0.030183695 The final length of the internal step .... 0.030183695 Converting the step to Cartesian space: Initial RMS(Int)= 0.0031299033 Transforming coordinates: Iter 0: RMS(Cart)= 0.0077294828 RMS(Int)= 0.0031297539 done Storing new coordinates .... done The predicted energy change is .... -0.000003243 Previously predicted energy change .... -0.000006429 Actually observed energy change .... -0.000008796 Ratio of predicted to observed change .... 1.368211192 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000087964 0.0000050000 NO RMS gradient 0.0000895301 0.0001000000 YES MAX gradient 0.0003372672 0.0003000000 NO RMS step 0.0031299033 0.0020000000 NO MAX step 0.0134113238 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.10 Max(Dihed) 0.77 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3441 -0.000072 0.0001 1.3442 2. B(C 2,C 1) 1.5016 -0.000332 0.0001 1.5018 3. B(C 3,C 2) 1.5383 -0.000230 0.0002 1.5384 4. B(C 4,C 3) 1.5315 -0.000120 0.0002 1.5317 5. B(C 5,C 4) 1.5417 -0.000280 0.0003 1.5420 6. B(C 6,C 5) 1.5033 -0.000337 0.0006 1.5038 7. B(C 7,C 6) 1.3443 -0.000290 0.0001 1.3444 8. B(H 8,C 0) 1.1033 -0.000089 0.0001 1.1034 9. B(H 9,C 0) 1.1012 -0.000055 0.0001 1.1013 10. B(H 10,C 1) 1.1069 -0.000115 0.0000 1.1069 11. B(H 11,C 2) 1.1118 -0.000042 -0.0000 1.1118 12. B(H 12,C 2) 1.1150 0.000035 0.0000 1.1150 13. B(H 13,C 3) 1.1129 -0.000018 0.0001 1.1130 14. B(H 14,C 3) 1.1122 -0.000060 -0.0000 1.1122 15. B(H 15,C 4) 1.1124 -0.000025 0.0001 1.1125 16. B(H 16,C 4) 1.1127 -0.000022 0.0000 1.1127 17. B(H 17,C 5) 1.1149 0.000039 -0.0002 1.1147 18. B(H 18,C 5) 1.1107 0.000008 -0.0000 1.1106 19. B(H 19,C 6) 1.1059 -0.000029 0.0000 1.1059 20. B(H 20,C 7) 1.1035 -0.000109 0.0001 1.1036 21. B(H 21,C 7) 1.1012 -0.000074 0.0001 1.1013 22. A(C 1,C 0,H 9) 121.69 -0.000020 0.01 121.69 23. A(C 1,C 0,H 8) 121.36 0.000087 -0.01 121.35 24. A(H 8,C 0,H 9) 116.95 -0.000066 0.00 116.95 25. A(C 0,C 1,H 10) 118.74 0.000058 -0.00 118.74 26. A(C 0,C 1,C 2) 125.63 0.000033 -0.05 125.58 27. A(C 2,C 1,H 10) 115.62 -0.000092 0.05 115.68 28. A(C 3,C 2,H 11) 109.82 0.000085 -0.01 109.82 29. A(C 1,C 2,H 11) 109.89 0.000044 0.01 109.89 30. A(C 1,C 2,H 12) 109.17 0.000028 -0.03 109.15 31. A(C 1,C 2,C 3) 113.21 -0.000182 0.05 113.26 32. A(H 11,C 2,H 12) 106.20 -0.000017 0.01 106.21 33. A(C 3,C 2,H 12) 108.29 0.000051 -0.03 108.26 34. A(C 2,C 3,C 4) 113.06 -0.000128 -0.01 113.06 35. A(H 13,C 3,H 14) 105.76 -0.000064 0.03 105.79 36. A(C 4,C 3,H 14) 110.06 0.000103 -0.02 110.04 37. A(C 2,C 3,H 14) 108.91 -0.000012 0.06 108.96 38. A(C 4,C 3,H 13) 109.75 0.000082 -0.04 109.71 39. A(C 2,C 3,H 13) 109.03 0.000022 -0.01 109.02 40. A(H 15,C 4,H 16) 105.99 -0.000003 -0.03 105.96 41. A(C 5,C 4,H 16) 109.06 0.000083 -0.01 109.04 42. A(C 3,C 4,H 16) 109.39 0.000021 0.00 109.39 43. A(C 5,C 4,H 15) 108.39 -0.000001 0.01 108.40 44. A(C 3,C 4,H 15) 108.92 0.000110 0.02 108.94 45. A(C 3,C 4,C 5) 114.73 -0.000197 0.01 114.74 46. A(C 6,C 5,H 18) 109.24 0.000064 -0.07 109.16 47. A(C 4,C 5,H 18) 109.23 -0.000001 -0.04 109.19 48. A(C 6,C 5,H 17) 109.01 -0.000065 0.05 109.06 49. A(C 4,C 5,H 17) 108.31 0.000013 0.04 108.35 50. A(C 4,C 5,C 6) 114.43 0.000044 -0.07 114.36 51. A(H 17,C 5,H 18) 106.31 -0.000065 0.10 106.41 52. A(C 5,C 6,C 7) 125.13 0.000056 -0.04 125.09 53. A(C 7,C 6,H 19) 118.40 -0.000030 0.02 118.43 54. A(C 5,C 6,H 19) 116.46 -0.000026 0.02 116.48 55. A(H 20,C 7,H 21) 116.93 -0.000029 -0.02 116.91 56. A(C 6,C 7,H 21) 121.75 0.000025 -0.01 121.75 57. A(C 6,C 7,H 20) 121.31 0.000005 0.03 121.34 58. D(H 10,C 1,C 0,H 9) -0.53 0.000013 -0.01 -0.55 59. D(H 10,C 1,C 0,H 8) 179.76 0.000009 -0.01 179.75 60. D(C 2,C 1,C 0,H 8) 0.91 0.000013 -0.03 0.87 61. D(C 2,C 1,C 0,H 9) -179.39 0.000017 -0.04 -179.43 62. D(C 3,C 2,C 1,C 0) 118.99 0.000009 0.06 119.05 63. D(H 11,C 2,C 1,C 0) -4.20 -0.000005 0.03 -4.18 64. D(H 12,C 2,C 1,C 0) -120.30 -0.000026 0.03 -120.27 65. D(H 11,C 2,C 1,H 10) 176.91 -0.000003 0.00 176.91 66. D(C 3,C 2,C 1,H 10) -59.89 0.000011 0.03 -59.86 67. D(H 13,C 3,C 2,H 11) 63.66 0.000006 -0.08 63.58 68. D(C 4,C 3,C 2,H 12) 56.86 0.000025 -0.03 56.83 69. D(C 4,C 3,C 2,H 11) -58.71 -0.000029 -0.02 -58.72 70. D(H 13,C 3,C 2,C 1) -59.57 0.000014 -0.12 -59.69 71. D(H 13,C 3,C 2,H 12) 179.23 0.000060 -0.10 179.13 72. D(C 4,C 3,C 2,C 1) 178.06 -0.000021 -0.05 178.01 73. D(H 15,C 4,C 3,H 14) 177.33 0.000014 -0.24 177.09 74. D(H 15,C 4,C 3,H 13) -66.67 0.000043 -0.24 -66.91 75. D(H 15,C 4,C 3,C 2) 55.30 0.000044 -0.30 55.00 76. D(C 5,C 4,C 3,H 14) -60.99 -0.000039 -0.21 -61.21 77. D(C 5,C 4,C 3,H 13) 55.01 -0.000010 -0.22 54.79 78. D(C 5,C 4,C 3,C 2) 176.97 -0.000009 -0.27 176.71 79. D(H 17,C 5,C 4,H 15) 63.87 0.000028 -0.13 63.74 80. D(H 17,C 5,C 4,C 3) -58.10 0.000019 -0.16 -58.26 81. D(C 6,C 5,C 4,H 16) -59.36 0.000024 -0.11 -59.47 82. D(C 6,C 5,C 4,H 15) -174.32 -0.000016 -0.07 -174.39 83. D(H 17,C 5,C 4,H 16) 178.83 0.000068 -0.16 178.66 84. D(C 6,C 5,C 4,C 3) 63.72 -0.000025 -0.11 63.61 85. D(H 19,C 6,C 5,C 4) -63.80 0.000068 -0.70 -64.50 86. D(C 7,C 6,C 5,H 18) -7.06 0.000008 -0.61 -7.67 87. D(C 7,C 6,C 5,H 17) -122.84 0.000086 -0.72 -123.56 88. D(C 7,C 6,C 5,C 4) 115.73 0.000087 -0.77 114.97 89. D(H 19,C 6,C 5,H 17) 57.63 0.000067 -0.65 56.98 90. D(H 21,C 7,C 6,H 19) -0.11 -0.000007 0.03 -0.08 91. D(H 21,C 7,C 6,C 5) -179.64 -0.000027 0.11 -179.53 92. D(H 20,C 7,C 6,H 19) -179.80 -0.000007 0.04 -179.76 93. D(H 20,C 7,C 6,C 5) 0.68 -0.000027 0.11 0.79 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.770 %) Internal coordinates : 0.000 s ( 1.001 %) B/P matrices and projection : 0.001 s (36.042 %) Hessian update/contruction : 0.000 s ( 9.742 %) Making the step : 0.001 s (32.229 %) Converting the step to Cartesian: 0.000 s ( 2.965 %) Storing new data : 0.000 s ( 1.040 %) Checking convergence : 0.000 s ( 1.271 %) Final printing : 0.000 s (14.902 %) Total time : 0.003 s Time for energy+gradient : 8.439 s Time for complete geometry iter : 8.974 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.904997 -0.574359 1.158909 C 2.585473 -0.684681 1.390251 C 1.557919 0.374354 1.111158 C 0.488584 -0.068672 0.097729 C -0.584091 0.996960 -0.146885 C -1.631406 0.625040 -1.215828 C -2.477423 -0.568178 -0.866553 C -3.803532 -0.537863 -0.647789 H 4.339471 0.350272 0.742054 H 4.602009 -1.397756 1.380192 H 2.195485 -1.633701 1.805581 H 2.057166 1.300408 0.751659 H 1.045405 0.646567 2.063266 H 0.985588 -0.328543 -0.863585 H 0.016480 -1.008974 0.458222 H -0.088547 1.943951 -0.455448 H -1.105874 1.222283 0.809703 H -1.098849 0.425575 -2.174564 H -2.291746 1.498955 -1.399543 H -1.951337 -1.536908 -0.778365 H -4.376985 0.401736 -0.726778 H -4.368789 -1.446469 -0.387289 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.379375 -1.085381 2.190021 1 C 6.0000 0 12.011 4.885836 -1.293859 2.627194 2 C 6.0000 0 12.011 2.944041 0.707426 2.099783 3 C 6.0000 0 12.011 0.923290 -0.129771 0.184680 4 C 6.0000 0 12.011 -1.103773 1.883981 -0.277572 5 C 6.0000 0 12.011 -3.082911 1.181155 -2.297581 6 C 6.0000 0 12.011 -4.681651 -1.073700 -1.637549 7 C 6.0000 0 12.011 -7.187634 -1.016413 -1.224144 8 H 1.0000 0 1.008 8.200412 0.661918 1.402279 9 H 1.0000 0 1.008 8.696537 -2.641376 2.608184 10 H 1.0000 0 1.008 4.148865 -3.087247 3.412053 11 H 1.0000 0 1.008 3.887480 2.457415 1.420429 12 H 1.0000 0 1.008 1.975528 1.221834 3.899009 13 H 1.0000 0 1.008 1.862492 -0.620857 -1.631938 14 H 1.0000 0 1.008 0.031143 -1.906684 0.865914 15 H 1.0000 0 1.008 -0.167329 3.673535 -0.860672 16 H 1.0000 0 1.008 -2.089799 2.309779 1.530117 17 H 1.0000 0 1.008 -2.076524 0.804220 -4.109330 18 H 1.0000 0 1.008 -4.330772 2.832614 -2.644753 19 H 1.0000 0 1.008 -3.687492 -2.904335 -1.470896 20 H 1.0000 0 1.008 -8.271302 0.759171 -1.373412 21 H 1.0000 0 1.008 -8.255814 -2.733429 -0.731871 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344185234213 0.00000000 0.00000000 C 2 1 0 1.501770103374 125.57815405 0.00000000 C 3 2 1 1.538436837396 113.26225850 119.04867290 C 4 3 2 1.531678632498 113.05629795 178.01050431 C 5 4 3 1.542021856040 114.74338003 176.70531449 C 6 5 4 1.503830267677 114.35953990 63.60724540 C 7 6 5 1.344374329263 125.08796609 114.96499016 H 1 2 3 1.103394149266 121.35468928 0.87432678 H 1 2 3 1.101260635186 121.69268351 180.57175175 H 2 1 3 1.106900156917 118.73800342 178.87949814 H 3 2 1 1.111783771817 109.89058713 355.82389798 H 3 2 1 1.115025909367 109.14567097 239.72856365 H 4 3 2 1.112955364325 109.01579957 300.31171052 H 4 3 2 1.112207421381 108.96506506 55.32123582 H 5 4 3 1.112460415626 108.94018341 55.00178025 H 5 4 3 1.112693712115 109.39007268 299.60017803 H 6 5 4 1.114709798904 108.35409441 301.74428351 H 6 5 4 1.110642548272 109.18972500 186.23155005 H 7 6 5 1.105885080568 116.48363971 295.50037584 H 8 7 6 1.103599893762 121.33975640 0.78912560 H 8 7 6 1.101335497513 121.74634286 180.46824572 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540141965924 0.00000000 0.00000000 C 2 1 0 2.837934211487 125.57815405 0.00000000 C 3 2 1 2.907224297015 113.26225850 119.04867290 C 4 3 2 2.894453140601 113.05629795 178.01050431 C 5 4 3 2.913999000436 114.74338003 176.70531449 C 6 5 4 2.841827357812 114.35953990 63.60724540 C 7 6 5 2.540499303781 125.08796609 114.96499016 H 1 2 3 2.085112759884 121.35468928 0.87432678 H 1 2 3 2.081081002570 121.69268351 180.57175175 H 2 1 3 2.091738154168 118.73800342 178.87949814 H 3 2 1 2.100966848872 109.89058713 355.82389798 H 3 2 1 2.107093600930 109.14567097 239.72856365 H 4 3 2 2.103180837852 109.01579957 300.31171052 H 4 3 2 2.101767430524 108.96506506 55.32123582 H 5 4 3 2.102245520362 108.94018341 55.00178025 H 5 4 3 2.102686386834 109.39007268 299.60017803 H 6 5 4 2.106496238728 108.35409441 301.74428351 H 6 5 4 2.098810248914 109.18972500 186.23155005 H 7 6 5 2.089819937862 116.48363971 295.50037584 H 8 7 6 2.085501560635 121.33975640 0.78912560 H 8 7 6 2.081222471866 121.74634286 180.46824572 ************************************************************ * 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 ... 22 Number of basis functions ... 182 Number of shells ... 90 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 ... 546 # of shells in Aux-J ... 190 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3585 Total number of primitive shell pairs ... 14007 Primitive shell pairs kept ... 8975 la=0 lb=0: 1241 shell pairs la=1 lb=0: 1372 shell pairs la=1 lb=1: 396 shell pairs la=2 lb=0: 353 shell pairs la=2 lb=1: 195 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 182 fit in memory :Max Core in MB = 4096.00 MB in use = 8.10 MB left = 4087.90 MB needed = 0.51 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.406517038160 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.297e-03 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 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 ... 93131 Total number of batches ... 1468 Average number of points per batch ... 63 Average number of grid points per atom ... 4233 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: 23.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.8 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 -312.5639620521210418 0.00e+00 9.32e-05 1.23e-03 4.35e-03 0.700 0.1 2 -312.5639842984712686 -2.22e-05 9.21e-05 1.19e-03 3.43e-03 0.700 0.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -312.5640020838549162 -1.78e-05 2.49e-04 3.11e-03 2.53e-03 0.1 *** Restarting incremental Fock matrix formation *** 4 -312.5640446113449116 -4.25e-05 3.18e-05 2.16e-04 7.68e-05 0.1 5 -312.5640447880410875 -1.77e-07 2.01e-05 2.43e-04 6.44e-05 0.1 6 -312.5640447262246653 6.18e-08 1.49e-05 1.51e-04 1.02e-04 0.1 7 -312.5640448312038870 -1.05e-07 5.23e-06 5.24e-05 7.09e-06 0.1 8 -312.5640448257771595 5.43e-09 3.16e-06 3.25e-05 6.81e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -312.56404483291044 Eh -8505.30006 eV Components: Nuclear Repulsion : 341.40651703815956 Eh 9290.14363 eV Electronic Energy : -653.97056187107000 Eh -17795.44369 eV One Electron Energy: -1095.78172070523487 Eh -29817.73652 eV Two Electron Energy: 441.81115883416487 Eh 12022.29283 eV Virial components: Potential Energy : -621.19044986301719 Eh -16903.45150 eV Kinetic Energy : 308.62640503010675 Eh 8398.15143 eV Virial Ratio : 2.01275859660297 DFT components: N(Alpha) : 30.999971774359 electrons N(Beta) : 30.999971774359 electrons N(Total) : 61.999943548719 electrons E(X) : -45.982085743874 Eh E(C) : -2.007450990072 Eh E(XC) : -47.989536733946 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.4267e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2493e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1611e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5265e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.8070e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0080e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016858232 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.580903065321 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000366143 -0.000073543 0.000056389 2 C : 0.000209995 -0.000125349 0.000156062 3 C : 0.000114998 0.000088983 0.000169672 4 C : 0.000072598 -0.000024589 -0.000008466 5 C : -0.000011000 0.000264627 -0.000024375 6 C : -0.000104575 0.000135110 -0.000221646 7 C : -0.000278746 -0.000149611 -0.000121180 8 C : -0.000397261 -0.000133221 -0.000010802 9 H : 0.000088458 -0.000009276 0.000004619 10 H : 0.000060065 -0.000024262 0.000004921 11 H : 0.000055172 -0.000049009 0.000047290 12 H : 0.000047761 0.000025140 0.000030723 13 H : 0.000017926 0.000015481 0.000076318 14 H : 0.000037329 -0.000005109 -0.000045459 15 H : 0.000028607 -0.000032172 0.000028983 16 H : -0.000007436 0.000085892 -0.000027224 17 H : -0.000013614 0.000071143 0.000028612 18 H : -0.000015061 0.000024725 -0.000083624 19 H : -0.000030288 0.000041482 -0.000041277 20 H : -0.000090946 -0.000075286 -0.000033965 21 H : -0.000086901 -0.000018955 0.000004256 22 H : -0.000063225 -0.000032200 0.000010174 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 ... 0.0009016815 RMS gradient ... 0.0001109893 MAX gradient ... 0.0003972613 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000055263 0.000123317 -0.000040337 2 C : -0.000229287 -0.000040031 0.000063961 3 C : 0.000207537 0.000028199 -0.000217171 4 C : -0.000058207 -0.000163962 0.000112466 5 C : -0.000055530 0.000030738 0.000023988 6 C : 0.000262001 0.000006414 -0.000038442 7 C : -0.000107960 0.000056773 0.000051656 8 C : 0.000181515 0.000063823 -0.000117082 9 H : 0.000039428 -0.000061430 0.000033474 10 H : 0.000003266 0.000022133 -0.000011643 11 H : 0.000004125 0.000060176 -0.000019924 12 H : -0.000021510 -0.000021052 0.000051408 13 H : -0.000032383 -0.000055527 0.000042857 14 H : 0.000008150 -0.000016390 0.000010461 15 H : 0.000028564 0.000025501 -0.000041322 16 H : -0.000082996 0.000031465 0.000007201 17 H : 0.000052001 0.000001021 0.000009135 18 H : -0.000059484 -0.000060277 -0.000020156 19 H : -0.000056877 -0.000017657 0.000071231 20 H : 0.000008650 0.000022495 0.000031853 21 H : -0.000023804 -0.000071497 0.000015013 22 H : -0.000011937 0.000035767 -0.000018630 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0001378528 -0.0006128801 -0.0001034745 Norm of the Cartesian gradient ... 0.0006446617 RMS gradient ... 0.0000793524 MAX gradient ... 0.0002620014 ------- TIMINGS ------- Total SCF gradient time .... 0.763 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.032 sec ( 4.2%) RI-J Coulomb gradient .... 0.163 sec ( 21.3%) XC gradient .... 0.528 sec ( 69.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 93 Current Energy .... -312.580903065 Eh Current gradient norm .... 0.000644662 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999761907 Lowest eigenvalues of augmented Hessian: -0.000002709 0.003355121 0.011301391 0.012848517 0.012902746 Length of the computed step .... 0.021825582 The final length of the internal step .... 0.021825582 Converting the step to Cartesian space: Initial RMS(Int)= 0.0022632074 Transforming coordinates: Iter 0: RMS(Cart)= 0.0061624547 RMS(Int)= 0.0022633476 done Storing new coordinates .... done The predicted energy change is .... -0.000001355 Previously predicted energy change .... -0.000003243 Actually observed energy change .... -0.000004325 Ratio of predicted to observed change .... 1.333504879 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000043250 0.0000050000 YES RMS gradient 0.0000561626 0.0001000000 YES MAX gradient 0.0002341544 0.0003000000 YES RMS step 0.0022632074 0.0020000000 NO MAX step 0.0095489178 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.03 Max(Dihed) 0.55 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) 1.3442 0.000007 0.0000 1.3442 2. B(C 2,C 1) 1.5018 -0.000234 0.0003 1.5021 3. B(C 3,C 2) 1.5384 -0.000116 0.0002 1.5386 4. B(C 4,C 3) 1.5317 -0.000010 0.0001 1.5317 5. B(C 5,C 4) 1.5420 -0.000138 0.0003 1.5423 6. B(C 6,C 5) 1.5038 -0.000104 0.0003 1.5042 7. B(C 7,C 6) 1.3444 -0.000154 0.0001 1.3445 8. B(H 8,C 0) 1.1034 -0.000044 0.0001 1.1035 9. B(H 9,C 0) 1.1013 -0.000018 0.0000 1.1013 10. B(H 10,C 1) 1.1069 -0.000064 0.0001 1.1070 11. B(H 11,C 2) 1.1118 -0.000040 0.0000 1.1118 12. B(H 12,C 2) 1.1150 0.000034 -0.0000 1.1150 13. B(H 13,C 3) 1.1130 -0.000001 0.0000 1.1130 14. B(H 14,C 3) 1.1122 -0.000047 0.0001 1.1123 15. B(H 15,C 4) 1.1125 -0.000012 0.0000 1.1125 16. B(H 16,C 4) 1.1127 -0.000017 0.0000 1.1127 17. B(H 17,C 5) 1.1147 -0.000003 -0.0001 1.1146 18. B(H 18,C 5) 1.1106 0.000008 -0.0000 1.1106 19. B(H 19,C 6) 1.1059 -0.000012 0.0000 1.1059 20. B(H 20,C 7) 1.1036 -0.000050 0.0001 1.1037 21. B(H 21,C 7) 1.1013 -0.000025 0.0001 1.1014 22. A(C 1,C 0,H 9) 121.69 -0.000012 0.01 121.70 23. A(C 1,C 0,H 8) 121.35 0.000072 -0.01 121.34 24. A(H 8,C 0,H 9) 116.95 -0.000060 0.01 116.96 25. A(C 0,C 1,H 10) 118.74 0.000065 -0.01 118.73 26. A(C 0,C 1,C 2) 125.58 -0.000094 -0.01 125.57 27. A(C 2,C 1,H 10) 115.68 0.000029 0.02 115.69 28. A(C 3,C 2,H 11) 109.81 0.000049 -0.02 109.79 29. A(C 1,C 2,H 11) 109.89 0.000030 -0.01 109.88 30. A(C 1,C 2,H 12) 109.15 -0.000014 0.00 109.15 31. A(C 1,C 2,C 3) 113.26 -0.000058 0.03 113.29 32. A(H 11,C 2,H 12) 106.21 0.000011 -0.00 106.21 33. A(C 3,C 2,H 12) 108.26 -0.000015 0.00 108.26 34. A(C 2,C 3,C 4) 113.06 -0.000102 0.01 113.07 35. A(H 13,C 3,H 14) 105.79 -0.000028 0.02 105.81 36. A(C 4,C 3,H 14) 110.04 0.000041 -0.02 110.02 37. A(C 2,C 3,H 14) 108.97 0.000048 0.01 108.98 38. A(C 4,C 3,H 13) 109.71 0.000036 -0.02 109.69 39. A(C 2,C 3,H 13) 109.02 0.000009 -0.00 109.02 40. A(H 15,C 4,H 16) 105.96 -0.000039 -0.01 105.95 41. A(C 5,C 4,H 16) 109.04 0.000095 -0.02 109.02 42. A(C 3,C 4,H 16) 109.39 0.000006 0.00 109.39 43. A(C 5,C 4,H 15) 108.40 -0.000016 0.01 108.41 44. A(C 3,C 4,H 15) 108.94 0.000112 -0.01 108.93 45. A(C 3,C 4,C 5) 114.74 -0.000151 0.03 114.77 46. A(C 6,C 5,H 18) 109.16 -0.000099 -0.01 109.16 47. A(C 4,C 5,H 18) 109.19 0.000027 -0.02 109.17 48. A(C 6,C 5,H 17) 109.06 -0.000037 0.03 109.09 49. A(C 4,C 5,H 17) 108.35 0.000082 -0.00 108.35 50. A(C 4,C 5,C 6) 114.36 -0.000044 -0.03 114.33 51. A(H 17,C 5,H 18) 106.41 0.000082 0.03 106.44 52. A(C 5,C 6,C 7) 125.09 -0.000021 -0.02 125.07 53. A(C 7,C 6,H 19) 118.43 0.000018 0.01 118.43 54. A(C 5,C 6,H 19) 116.48 0.000003 0.01 116.49 55. A(H 20,C 7,H 21) 116.91 -0.000064 0.00 116.91 56. A(C 6,C 7,H 21) 121.75 -0.000002 -0.00 121.74 57. A(C 6,C 7,H 20) 121.34 0.000065 0.00 121.34 58. D(H 10,C 1,C 0,H 9) -0.55 0.000008 -0.01 -0.56 59. D(H 10,C 1,C 0,H 8) 179.75 0.000007 -0.01 179.75 60. D(C 2,C 1,C 0,H 8) 0.87 0.000004 -0.03 0.85 61. D(C 2,C 1,C 0,H 9) -179.43 0.000005 -0.03 -179.46 62. D(C 3,C 2,C 1,C 0) 119.05 0.000031 0.02 119.06 63. D(H 11,C 2,C 1,C 0) -4.18 -0.000013 0.03 -4.14 64. D(H 12,C 2,C 1,C 0) -120.27 -0.000035 0.04 -120.23 65. D(H 11,C 2,C 1,H 10) 176.91 -0.000017 0.01 176.93 66. D(C 3,C 2,C 1,H 10) -59.86 0.000028 -0.00 -59.86 67. D(H 13,C 3,C 2,H 11) 63.58 0.000000 -0.08 63.50 68. D(C 4,C 3,C 2,H 12) 56.83 0.000047 -0.07 56.76 69. D(C 4,C 3,C 2,H 11) -58.72 0.000016 -0.06 -58.78 70. D(H 13,C 3,C 2,C 1) -59.69 -0.000034 -0.07 -59.75 71. D(H 13,C 3,C 2,H 12) 179.13 0.000031 -0.09 179.04 72. D(C 4,C 3,C 2,C 1) 178.01 -0.000018 -0.05 177.96 73. D(H 15,C 4,C 3,H 14) 177.09 0.000016 -0.08 177.01 74. D(H 15,C 4,C 3,H 13) -66.91 0.000027 -0.08 -66.99 75. D(H 15,C 4,C 3,C 2) 55.00 -0.000005 -0.09 54.91 76. D(C 5,C 4,C 3,H 14) -61.21 -0.000024 -0.06 -61.26 77. D(C 5,C 4,C 3,H 13) 54.79 -0.000013 -0.06 54.74 78. D(C 5,C 4,C 3,C 2) 176.71 -0.000045 -0.06 176.64 79. D(H 17,C 5,C 4,H 15) 63.74 0.000035 -0.15 63.59 80. D(H 17,C 5,C 4,C 3) -58.26 0.000004 -0.16 -58.42 81. D(C 6,C 5,C 4,H 16) -59.47 0.000014 -0.14 -59.61 82. D(C 6,C 5,C 4,H 15) -174.39 0.000019 -0.13 -174.52 83. D(H 17,C 5,C 4,H 16) 178.66 0.000031 -0.16 178.50 84. D(C 6,C 5,C 4,C 3) 63.61 -0.000012 -0.14 63.47 85. D(H 19,C 6,C 5,C 4) -64.50 0.000009 -0.50 -65.00 86. D(C 7,C 6,C 5,H 18) -7.67 0.000076 -0.50 -8.17 87. D(C 7,C 6,C 5,H 17) -123.56 0.000053 -0.54 -124.10 88. D(C 7,C 6,C 5,C 4) 114.96 0.000005 -0.55 114.42 89. D(H 19,C 6,C 5,H 17) 56.98 0.000058 -0.50 56.48 90. D(H 21,C 7,C 6,H 19) -0.08 -0.000005 0.01 -0.06 91. D(H 21,C 7,C 6,C 5) -179.53 -0.000001 0.06 -179.47 92. D(H 20,C 7,C 6,H 19) -179.76 -0.000007 0.02 -179.74 93. D(H 20,C 7,C 6,C 5) 0.79 -0.000002 0.06 0.85 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.864 %) Internal coordinates : 0.000 s ( 1.080 %) B/P matrices and projection : 0.001 s (38.505 %) Hessian update/contruction : 0.000 s (10.112 %) Making the step : 0.001 s (30.294 %) Converting the step to Cartesian: 0.000 s ( 3.025 %) Storing new data : 0.000 s ( 1.080 %) Checking convergence : 0.000 s ( 1.296 %) Final printing : 0.000 s (13.656 %) Total time : 0.002 s Time for energy+gradient : 4.835 s Time for complete geometry iter : 5.380 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.903917 -0.575473 1.161188 C 2.584154 -0.684823 1.391754 C 1.557265 0.374679 1.110388 C 0.487721 -0.068529 0.096985 C -0.584576 0.997339 -0.148701 C -1.631405 0.626161 -1.218772 C -2.475917 -0.569063 -0.871286 C -3.800417 -0.538829 -0.642223 H 4.338859 0.348402 0.742948 H 4.600521 -1.398719 1.384495 H 2.193589 -1.633121 1.808427 H 2.057536 1.299677 0.749457 H 1.044656 0.649064 2.061775 H 0.984726 -0.328998 -0.864188 H 0.014803 -1.008306 0.457958 H -0.088281 1.944301 -0.456296 H -1.107448 1.222606 0.807333 H -1.098446 0.429579 -2.177775 H -2.293037 1.499557 -1.400130 H -1.950036 -1.538773 -0.793083 H -4.373645 0.401782 -0.711373 H -4.364539 -1.448515 -0.382785 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.377335 -1.087486 2.194328 1 C 6.0000 0 12.011 4.883343 -1.294127 2.630033 2 C 6.0000 0 12.011 2.942804 0.708041 2.098330 3 C 6.0000 0 12.011 0.921660 -0.129501 0.183275 4 C 6.0000 0 12.011 -1.104688 1.884698 -0.281004 5 C 6.0000 0 12.011 -3.082909 1.183274 -2.303144 6 C 6.0000 0 12.011 -4.678805 -1.075373 -1.646492 7 C 6.0000 0 12.011 -7.181747 -1.018240 -1.213627 8 H 1.0000 0 1.008 8.199255 0.658385 1.403969 9 H 1.0000 0 1.008 8.693725 -2.643196 2.616317 10 H 1.0000 0 1.008 4.145283 -3.086152 3.417432 11 H 1.0000 0 1.008 3.888179 2.456033 1.416269 12 H 1.0000 0 1.008 1.974113 1.226554 3.896190 13 H 1.0000 0 1.008 1.860863 -0.621716 -1.633079 14 H 1.0000 0 1.008 0.027973 -1.905423 0.865415 15 H 1.0000 0 1.008 -0.166826 3.674196 -0.862275 16 H 1.0000 0 1.008 -2.092773 2.310390 1.525638 17 H 1.0000 0 1.008 -2.075762 0.811787 -4.115398 18 H 1.0000 0 1.008 -4.333213 2.833752 -2.645863 19 H 1.0000 0 1.008 -3.685034 -2.907860 -1.498710 20 H 1.0000 0 1.008 -8.264992 0.759258 -1.344301 21 H 1.0000 0 1.008 -8.247783 -2.737296 -0.723358 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344207599267 0.00000000 0.00000000 C 2 1 0 1.502068944013 125.57074308 0.00000000 C 3 2 1 1.538617284791 113.29217003 119.06382045 C 4 3 2 1.531749971267 113.06813140 177.96215553 C 5 4 3 1.542295838951 114.76976611 176.64160156 C 6 5 4 1.504163518996 114.33277007 63.46768591 C 7 6 5 1.344500879068 125.07071427 114.41807486 H 1 2 3 1.103469129792 121.33972418 0.84737497 H 1 2 3 1.101297703781 121.69770390 180.54195354 H 2 1 3 1.106990498614 118.72787891 178.89897592 H 3 2 1 1.111828619840 109.87879283 355.85590818 H 3 2 1 1.114985244368 109.15061020 239.76716610 H 4 3 2 1.112974012001 109.01463205 300.24667712 H 4 3 2 1.112265593973 108.97703437 55.28303878 H 5 4 3 1.112501797674 108.92677158 54.91161675 H 5 4 3 1.112717591824 109.39137911 299.52386210 H 6 5 4 1.114619827703 108.35178375 301.58328533 H 6 5 4 1.110616249136 109.17105327 186.04859551 H 7 6 5 1.105895410679 116.49446042 294.99805071 H 8 7 6 1.103685733880 121.34165649 0.85357990 H 8 7 6 1.101394382455 121.74422008 180.52703624 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540184229751 0.00000000 0.00000000 C 2 1 0 2.838498938452 125.57074308 0.00000000 C 3 2 1 2.907565293173 113.29217003 119.06382045 C 4 3 2 2.894587951336 113.06813140 177.96215553 C 5 4 3 2.914516753103 114.76976611 176.64160156 C 6 5 4 2.842457111539 114.33277007 63.46768591 C 7 6 5 2.540738448254 125.07071427 114.41807486 H 1 2 3 2.085254452542 121.33972418 0.84737497 H 1 2 3 2.081151052062 121.69770390 180.54195354 H 2 1 3 2.091908875233 118.72787891 178.89897592 H 3 2 1 2.101051599353 109.87879283 355.85590818 H 3 2 1 2.107016755219 109.15061020 239.76716610 H 4 3 2 2.103216076853 109.01463205 300.24667712 H 4 3 2 2.101877360791 108.97703437 55.28303878 H 5 4 3 2.102323721099 108.92677158 54.91161675 H 5 4 3 2.102731512944 109.39137911 299.52386210 H 6 5 4 2.106326217797 108.35178375 301.58328533 H 6 5 4 2.098760550750 109.17105327 186.04859551 H 7 6 5 2.089839458943 116.49446042 294.99805071 H 8 7 6 2.085663774949 121.34165649 0.85357990 H 8 7 6 2.081333748279 121.74422008 180.52703624 ************************************************************ * 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 ... 22 Number of basis functions ... 182 Number of shells ... 90 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 ... 546 # of shells in Aux-J ... 190 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3584 Total number of primitive shell pairs ... 14007 Primitive shell pairs kept ... 8975 la=0 lb=0: 1241 shell pairs la=1 lb=0: 1372 shell pairs la=1 lb=1: 395 shell pairs la=2 lb=0: 353 shell pairs la=2 lb=1: 195 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 182 fit in memory :Max Core in MB = 4096.00 MB in use = 8.10 MB left = 4087.90 MB needed = 0.51 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.396630235988 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.297e-03 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 93132 Total number of batches ... 1468 Average number of points per batch ... 63 Average number of grid points per atom ... 4233 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 23.9 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: 10.8 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 -312.5639970671729770 0.00e+00 7.13e-05 9.80e-04 3.50e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -312.5640103688479030 -1.33e-05 2.35e-04 3.15e-03 2.76e-03 0.1 *** Restarting incremental Fock matrix formation *** 3 -312.5640457885118622 -3.54e-05 5.52e-05 4.49e-04 1.43e-04 0.2 4 -312.5640465397603975 -7.51e-07 9.53e-06 8.80e-05 1.23e-05 0.1 5 -312.5640465228634639 1.69e-08 6.05e-06 6.86e-05 3.29e-05 0.1 6 -312.5640465446075495 -2.17e-08 4.42e-06 5.31e-05 1.26e-05 0.1 7 -312.5640465462040538 -1.60e-09 2.80e-06 3.07e-05 1.45e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -312.56404654724554 Eh -8505.30011 eV Components: Nuclear Repulsion : 341.39663023598791 Eh 9289.87460 eV Electronic Energy : -653.96067678323345 Eh -17795.17470 eV One Electron Energy: -1095.76330601896188 Eh -29817.23544 eV Two Electron Energy: 441.80262923572843 Eh 12022.06073 eV Virial components: Potential Energy : -621.18766515921288 Eh -16903.37572 eV Kinetic Energy : 308.62361861196740 Eh 8398.07561 eV Virial Ratio : 2.01276774588089 DFT components: N(Alpha) : 30.999970842295 electrons N(Beta) : 30.999970842295 electrons N(Total) : 61.999941684590 electrons E(X) : -45.981418633243 Eh E(C) : -2.007390190309 Eh E(XC) : -47.988808823552 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.5965e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0718e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7956e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7554e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4510e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0207e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016858342 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.580904888808 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000365940 -0.000073694 0.000056675 2 C : 0.000209819 -0.000125286 0.000156324 3 C : 0.000114980 0.000089092 0.000169476 4 C : 0.000073028 -0.000024430 -0.000008275 5 C : -0.000010645 0.000264891 -0.000024551 6 C : -0.000104637 0.000135393 -0.000222044 7 C : -0.000278599 -0.000149751 -0.000122122 8 C : -0.000397936 -0.000133636 -0.000009863 9 H : 0.000088427 -0.000009339 0.000004684 10 H : 0.000060006 -0.000024283 0.000004990 11 H : 0.000055092 -0.000049017 0.000047383 12 H : 0.000047775 0.000025110 0.000030686 13 H : 0.000017886 0.000015546 0.000076265 14 H : 0.000037418 -0.000005131 -0.000045384 15 H : 0.000028714 -0.000032151 0.000029064 16 H : -0.000007361 0.000085891 -0.000027211 17 H : -0.000013431 0.000071204 0.000028579 18 H : -0.000015090 0.000024866 -0.000083814 19 H : -0.000030295 0.000041506 -0.000041401 20 H : -0.000090655 -0.000075399 -0.000034388 21 H : -0.000087168 -0.000019059 0.000004564 22 H : -0.000063268 -0.000032323 0.000010362 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 ... 0.0009023631 RMS gradient ... 0.0001110732 MAX gradient ... 0.0003979358 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000038823 0.000070824 -0.000019634 2 C : -0.000119217 -0.000071543 0.000081317 3 C : 0.000168365 0.000082395 -0.000130922 4 C : -0.000036025 -0.000114519 0.000106520 5 C : -0.000044117 -0.000011192 -0.000004251 6 C : 0.000237024 0.000129332 -0.000188340 7 C : -0.000075058 -0.000071336 0.000069238 8 C : 0.000089738 0.000068549 -0.000075870 9 H : 0.000034760 -0.000015429 0.000009010 10 H : 0.000020693 0.000003145 0.000003278 11 H : 0.000013104 -0.000004680 -0.000000379 12 H : -0.000019653 -0.000004273 0.000024319 13 H : -0.000027733 -0.000041422 0.000018514 14 H : -0.000000645 0.000016270 -0.000012485 15 H : -0.000009790 0.000011578 -0.000023221 16 H : -0.000044601 0.000034599 0.000035003 17 H : 0.000032646 0.000015852 0.000010760 18 H : -0.000030800 -0.000041927 0.000008357 19 H : -0.000072896 -0.000036975 0.000075828 20 H : 0.000008450 0.000002168 0.000009022 21 H : -0.000057139 -0.000026066 0.000008035 22 H : -0.000028284 0.000004653 -0.000004098 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0001422193 -0.0006132593 -0.0001047995 Norm of the Cartesian gradient ... 0.0005372341 RMS gradient ... 0.0000661289 MAX gradient ... 0.0002370239 ------- TIMINGS ------- Total SCF gradient time .... 0.788 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.036 sec ( 4.6%) RI-J Coulomb gradient .... 0.174 sec ( 22.0%) XC gradient .... 0.537 sec ( 68.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 93 Current Energy .... -312.580904889 Eh Current gradient norm .... 0.000537234 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999891624 Lowest eigenvalues of augmented Hessian: -0.000001204 0.002670514 0.009866191 0.012855005 0.012902875 Length of the computed step .... 0.014723689 The final length of the internal step .... 0.014723689 Converting the step to Cartesian space: Initial RMS(Int)= 0.0015267754 Transforming coordinates: Iter 0: RMS(Cart)= 0.0044895607 RMS(Int)= 0.0015268717 done Storing new coordinates .... done The predicted energy change is .... -0.000000602 Previously predicted energy change .... -0.000001355 Actually observed energy change .... -0.000001823 Ratio of predicted to observed change .... 1.345686634 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000018235 0.0000050000 YES RMS gradient 0.0000334250 0.0001000000 YES MAX gradient 0.0001342606 0.0003000000 YES RMS step 0.0015267754 0.0020000000 YES MAX step 0.0063012446 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0002 Max(Angles) 0.03 Max(Dihed) 0.36 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3442 0.000032 -0.0000 1.3442 2. B(C 2,C 1) 1.5021 -0.000038 0.0002 1.5022 3. B(C 3,C 2) 1.5386 0.000008 0.0001 1.5387 4. B(C 4,C 3) 1.5317 0.000043 -0.0000 1.5317 5. B(C 5,C 4) 1.5423 -0.000003 0.0001 1.5424 6. B(C 6,C 5) 1.5042 0.000070 0.0000 1.5042 7. B(C 7,C 6) 1.3445 -0.000007 0.0001 1.3446 8. B(H 8,C 0) 1.1035 0.000001 0.0000 1.1035 9. B(H 9,C 0) 1.1013 0.000010 0.0000 1.1013 10. B(H 10,C 1) 1.1070 -0.000005 0.0000 1.1070 11. B(H 11,C 2) 1.1118 -0.000017 0.0001 1.1119 12. B(H 12,C 2) 1.1150 0.000015 -0.0000 1.1149 13. B(H 13,C 3) 1.1130 0.000007 -0.0000 1.1130 14. B(H 14,C 3) 1.1123 -0.000013 0.0000 1.1123 15. B(H 15,C 4) 1.1125 -0.000000 0.0000 1.1125 16. B(H 16,C 4) 1.1127 -0.000003 0.0000 1.1127 17. B(H 17,C 5) 1.1146 -0.000017 -0.0000 1.1146 18. B(H 18,C 5) 1.1106 0.000001 -0.0000 1.1106 19. B(H 19,C 6) 1.1059 0.000003 -0.0000 1.1059 20. B(H 20,C 7) 1.1037 0.000007 0.0000 1.1037 21. B(H 21,C 7) 1.1014 0.000013 0.0000 1.1014 22. A(C 1,C 0,H 9) 121.70 0.000002 0.00 121.70 23. A(C 1,C 0,H 8) 121.34 0.000040 -0.01 121.33 24. A(H 8,C 0,H 9) 116.96 -0.000042 0.01 116.97 25. A(C 0,C 1,H 10) 118.73 0.000031 -0.01 118.72 26. A(C 0,C 1,C 2) 125.57 -0.000094 0.01 125.58 27. A(C 2,C 1,H 10) 115.69 0.000063 -0.00 115.69 28. A(C 3,C 2,H 11) 109.79 0.000001 -0.02 109.78 29. A(C 1,C 2,H 11) 109.88 0.000009 -0.02 109.86 30. A(C 1,C 2,H 12) 109.15 -0.000026 0.02 109.17 31. A(C 1,C 2,C 3) 113.29 0.000034 0.00 113.30 32. A(H 11,C 2,H 12) 106.21 0.000017 -0.00 106.20 33. A(C 3,C 2,H 12) 108.26 -0.000037 0.02 108.28 34. A(C 2,C 3,C 4) 113.07 -0.000025 0.01 113.08 35. A(H 13,C 3,H 14) 105.81 0.000002 0.01 105.81 36. A(C 4,C 3,H 14) 110.02 -0.000007 -0.01 110.01 37. A(C 2,C 3,H 14) 108.98 0.000041 -0.01 108.97 38. A(C 4,C 3,H 13) 109.69 -0.000008 0.00 109.69 39. A(C 2,C 3,H 13) 109.01 -0.000001 0.00 109.02 40. A(H 15,C 4,H 16) 105.95 -0.000040 0.01 105.96 41. A(C 5,C 4,H 16) 109.02 0.000056 -0.02 109.00 42. A(C 3,C 4,H 16) 109.39 -0.000010 0.00 109.39 43. A(C 5,C 4,H 15) 108.41 -0.000011 0.01 108.42 44. A(C 3,C 4,H 15) 108.93 0.000042 -0.02 108.91 45. A(C 3,C 4,C 5) 114.77 -0.000039 0.02 114.79 46. A(C 6,C 5,H 18) 109.16 -0.000134 0.03 109.19 47. A(C 4,C 5,H 18) 109.17 0.000040 -0.01 109.16 48. A(C 6,C 5,H 17) 109.09 -0.000010 0.01 109.10 49. A(C 4,C 5,H 17) 108.35 0.000062 -0.02 108.33 50. A(C 4,C 5,C 6) 114.33 -0.000046 -0.00 114.33 51. A(H 17,C 5,H 18) 106.44 0.000101 -0.01 106.43 52. A(C 5,C 6,C 7) 125.07 -0.000035 -0.00 125.07 53. A(C 7,C 6,H 19) 118.43 0.000020 -0.00 118.43 54. A(C 5,C 6,H 19) 116.49 0.000015 0.00 116.50 55. A(H 20,C 7,H 21) 116.91 -0.000065 0.01 116.93 56. A(C 6,C 7,H 21) 121.74 -0.000007 0.00 121.74 57. A(C 6,C 7,H 20) 121.34 0.000072 -0.01 121.33 58. D(H 10,C 1,C 0,H 9) -0.56 0.000001 -0.00 -0.56 59. D(H 10,C 1,C 0,H 8) 179.75 0.000002 -0.00 179.74 60. D(C 2,C 1,C 0,H 8) 0.85 -0.000003 -0.01 0.84 61. D(C 2,C 1,C 0,H 9) -179.46 -0.000004 -0.01 -179.47 62. D(C 3,C 2,C 1,C 0) 119.06 0.000023 -0.01 119.06 63. D(H 11,C 2,C 1,C 0) -4.14 -0.000010 0.02 -4.12 64. D(H 12,C 2,C 1,C 0) -120.23 -0.000020 0.03 -120.20 65. D(H 11,C 2,C 1,H 10) 176.93 -0.000014 0.02 176.95 66. D(C 3,C 2,C 1,H 10) -59.86 0.000018 -0.01 -59.88 67. D(H 13,C 3,C 2,H 11) 63.50 0.000002 -0.05 63.45 68. D(C 4,C 3,C 2,H 12) 56.76 0.000030 -0.07 56.69 69. D(C 4,C 3,C 2,H 11) -58.78 0.000030 -0.06 -58.84 70. D(H 13,C 3,C 2,C 1) -59.75 -0.000035 -0.02 -59.77 71. D(H 13,C 3,C 2,H 12) 179.04 0.000002 -0.06 178.98 72. D(C 4,C 3,C 2,C 1) 177.96 -0.000007 -0.03 177.93 73. D(H 15,C 4,C 3,H 14) 177.01 0.000006 0.01 177.02 74. D(H 15,C 4,C 3,H 13) -66.99 0.000000 0.02 -66.98 75. D(H 15,C 4,C 3,C 2) 54.91 -0.000024 0.03 54.94 76. D(C 5,C 4,C 3,H 14) -61.26 -0.000002 0.03 -61.23 77. D(C 5,C 4,C 3,H 13) 54.74 -0.000008 0.03 54.76 78. D(C 5,C 4,C 3,C 2) 176.64 -0.000033 0.04 176.68 79. D(H 17,C 5,C 4,H 15) 63.59 0.000024 -0.13 63.46 80. D(H 17,C 5,C 4,C 3) -58.42 0.000004 -0.13 -58.55 81. D(C 6,C 5,C 4,H 16) -59.61 0.000003 -0.12 -59.74 82. D(C 6,C 5,C 4,H 15) -174.52 0.000027 -0.13 -174.65 83. D(H 17,C 5,C 4,H 16) 178.50 0.000001 -0.13 178.38 84. D(C 6,C 5,C 4,C 3) 63.47 0.000006 -0.13 63.34 85. D(H 19,C 6,C 5,C 4) -65.00 -0.000008 -0.32 -65.32 86. D(C 7,C 6,C 5,H 18) -8.17 0.000068 -0.35 -8.52 87. D(C 7,C 6,C 5,H 17) -124.10 0.000027 -0.36 -124.46 88. D(C 7,C 6,C 5,C 4) 114.42 -0.000015 -0.34 114.07 89. D(H 19,C 6,C 5,H 17) 56.48 0.000034 -0.33 56.14 90. D(H 21,C 7,C 6,H 19) -0.06 -0.000001 -0.00 -0.06 91. D(H 21,C 7,C 6,C 5) -179.47 0.000006 0.03 -179.44 92. D(H 20,C 7,C 6,H 19) -179.74 -0.000004 0.01 -179.73 93. D(H 20,C 7,C 6,C 5) 0.85 0.000003 0.04 0.89 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.789 %) Internal coordinates : 0.000 s ( 0.830 %) B/P matrices and projection : 0.001 s (38.107 %) Hessian update/contruction : 0.000 s (10.585 %) Making the step : 0.001 s (31.133 %) Converting the step to Cartesian: 0.000 s ( 2.698 %) Storing new data : 0.000 s ( 1.079 %) Checking convergence : 0.000 s ( 1.204 %) Final printing : 0.000 s (13.533 %) Total time : 0.002 s Time for energy+gradient : 4.848 s Time for complete geometry iter : 5.426 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.902720 -0.576718 1.163026 C 2.582703 -0.684986 1.392554 C 1.556465 0.375073 1.110017 C 0.487395 -0.067800 0.095874 C -0.584647 0.998129 -0.150455 C -1.631681 0.627021 -1.220534 C -2.474613 -0.569638 -0.874009 C -3.797929 -0.540161 -0.637767 H 4.338457 0.346746 0.744622 H 4.598560 -1.400339 1.387334 H 2.191239 -1.632896 1.809402 H 2.057737 1.299434 0.748687 H 1.043539 0.650666 2.060829 H 0.984878 -0.328463 -0.864992 H 0.013981 -1.007423 0.456751 H -0.087823 1.944795 -0.458176 H -1.107828 1.223736 0.805347 H -1.098663 0.432326 -2.179881 H -2.293988 1.500126 -1.400752 H -1.948490 -1.539735 -0.802530 H -4.371198 0.400928 -0.700213 H -4.360812 -1.450823 -0.379037 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.375072 -1.089839 2.197801 1 C 6.0000 0 12.011 4.880601 -1.294436 2.631546 2 C 6.0000 0 12.011 2.941292 0.708786 2.097628 3 C 6.0000 0 12.011 0.921043 -0.128123 0.181176 4 C 6.0000 0 12.011 -1.104822 1.886191 -0.284319 5 C 6.0000 0 12.011 -3.083431 1.184898 -2.306475 6 C 6.0000 0 12.011 -4.676342 -1.076461 -1.651638 7 C 6.0000 0 12.011 -7.177045 -1.020756 -1.205204 8 H 1.0000 0 1.008 8.198495 0.655256 1.407131 9 H 1.0000 0 1.008 8.690019 -2.646258 2.621682 10 H 1.0000 0 1.008 4.140842 -3.085726 3.419274 11 H 1.0000 0 1.008 3.888559 2.455575 1.414813 12 H 1.0000 0 1.008 1.972002 1.229580 3.894402 13 H 1.0000 0 1.008 1.861149 -0.620705 -1.634598 14 H 1.0000 0 1.008 0.026420 -1.903753 0.863134 15 H 1.0000 0 1.008 -0.165961 3.675130 -0.865827 16 H 1.0000 0 1.008 -2.093491 2.312525 1.521886 17 H 1.0000 0 1.008 -2.076173 0.816978 -4.119379 18 H 1.0000 0 1.008 -4.335010 2.834827 -2.647037 19 H 1.0000 0 1.008 -3.682112 -2.909677 -1.516562 20 H 1.0000 0 1.008 -8.260368 0.757645 -1.323210 21 H 1.0000 0 1.008 -8.240741 -2.741659 -0.716276 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344191710207 0.00000000 0.00000000 C 2 1 0 1.502237638141 125.58438301 0.00000000 C 3 2 1 1.538678907318 113.29711028 119.05872354 C 4 3 2 1.531716928360 113.07782980 177.92866472 C 5 4 3 1.542423770863 114.78668901 176.68352784 C 6 5 4 1.504196628685 114.32988687 63.33976478 C 7 6 5 1.344560644561 125.06939569 114.07398808 H 1 2 3 1.103501391160 121.32648087 0.83885724 H 1 2 3 1.101298933433 121.69900895 180.53468194 H 2 1 3 1.107040273284 118.71918021 178.90485662 H 3 2 1 1.111879533649 109.86367286 355.88087512 H 3 2 1 1.114938122521 109.16628221 239.79734798 H 4 3 2 1.112968196300 109.01828562 300.22607889 H 4 3 2 1.112314775688 108.96665179 55.26525491 H 5 4 3 1.112520573956 108.91015483 54.94119487 H 5 4 3 1.112733228313 109.39205969 299.54997744 H 6 5 4 1.114612853817 108.33246846 301.45418802 H 6 5 4 1.110604047826 109.16220646 185.95005567 H 7 6 5 1.105894227322 116.49674646 294.68290182 H 8 7 6 1.103714796315 121.32857837 0.88912255 H 8 7 6 1.101401281215 121.74456719 180.55493230 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540154203778 0.00000000 0.00000000 C 2 1 0 2.838817724155 125.58438301 0.00000000 C 3 2 1 2.907681742872 113.29711028 119.05872354 C 4 3 2 2.894525509291 113.07782980 177.92866472 C 5 4 3 2.914758509382 114.78668901 176.68352784 C 6 5 4 2.842519679782 114.32988687 63.33976478 C 7 6 5 2.540851388669 125.06939569 114.07398808 H 1 2 3 2.085315417694 121.32648087 0.83885724 H 1 2 3 2.081153375769 121.69900895 180.53468194 H 2 1 3 2.092002935728 118.71918021 178.90485662 H 3 2 1 2.101147812508 109.86367286 355.88087512 H 3 2 1 2.106927707833 109.16628221 239.79734798 H 4 3 2 2.103205086771 109.01828562 300.22607889 H 4 3 2 2.101970300765 108.96665179 55.26525491 H 5 4 3 2.102359203129 108.91015483 54.94119487 H 5 4 3 2.102761061626 109.39205969 299.54997744 H 6 5 4 2.106313039062 108.33246846 301.45418802 H 6 5 4 2.098737493616 109.16220646 185.95005567 H 7 6 5 2.089837222722 116.49674646 294.68290182 H 8 7 6 2.085718694992 121.32857837 0.88912255 H 8 7 6 2.081346785046 121.74456719 180.55493230 ************************************************************ * 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 ... 22 Number of basis functions ... 182 Number of shells ... 90 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 ... 546 # of shells in Aux-J ... 190 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3584 Total number of primitive shell pairs ... 14007 Primitive shell pairs kept ... 8975 la=0 lb=0: 1241 shell pairs la=1 lb=0: 1372 shell pairs la=1 lb=1: 395 shell pairs la=2 lb=0: 353 shell pairs la=2 lb=1: 195 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 182 fit in memory :Max Core in MB = 4096.00 MB in use = 8.10 MB left = 4087.90 MB needed = 0.51 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.404400543255 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.295e-03 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 93134 Total number of batches ... 1468 Average number of points per batch ... 63 Average number of grid points per atom ... 4233 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 23.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.8 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 -312.5640233770914733 0.00e+00 1.61e-04 2.26e-03 2.23e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -312.5640441939140715 -2.08e-05 9.07e-05 8.89e-04 2.22e-04 0.1 3 -312.5640465299015318 -2.34e-06 1.15e-05 1.43e-04 2.34e-05 0.1 4 -312.5640465256403218 4.26e-09 5.52e-06 7.84e-05 4.02e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -312.56404653834414 Eh -8505.30011 eV Components: Nuclear Repulsion : 341.40440054325478 Eh 9290.08604 eV Electronic Energy : -653.96844708159892 Eh -17795.38615 eV One Electron Energy: -1095.77940083026510 Eh -29817.67340 eV Two Electron Energy: 441.81095374866612 Eh 12022.28725 eV Virial components: Potential Energy : -621.18658510982846 Eh -16903.34633 eV Kinetic Energy : 308.62253857148437 Eh 8398.04622 eV Virial Ratio : 2.01277129008498 DFT components: N(Alpha) : 30.999970068196 electrons N(Beta) : 30.999970068196 electrons N(Total) : 61.999940136393 electrons E(X) : -45.981169583045 Eh E(C) : -2.007367634119 Eh E(XC) : -47.988537217164 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.2612e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.8441e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.5246e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4290e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.0203e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.3859e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.016859151 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.580905688974 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.5 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000365824 -0.000073921 0.000056967 2 C : 0.000209657 -0.000125308 0.000156501 3 C : 0.000114981 0.000089183 0.000169429 4 C : 0.000073414 -0.000024191 -0.000008316 5 C : -0.000010397 0.000265191 -0.000024860 6 C : -0.000104768 0.000135585 -0.000222319 7 C : -0.000278540 -0.000149904 -0.000122682 8 C : -0.000398379 -0.000134068 -0.000009107 9 H : 0.000088407 -0.000009400 0.000004754 10 H : 0.000059969 -0.000024315 0.000005046 11 H : 0.000055040 -0.000049037 0.000047452 12 H : 0.000047763 0.000025092 0.000030688 13 H : 0.000017856 0.000015600 0.000076272 14 H : 0.000037519 -0.000005091 -0.000045384 15 H : 0.000028821 -0.000032065 0.000029054 16 H : -0.000007302 0.000085899 -0.000027260 17 H : -0.000013302 0.000071291 0.000028504 18 H : -0.000015141 0.000024959 -0.000083909 19 H : -0.000030320 0.000041564 -0.000041486 20 H : -0.000090488 -0.000075479 -0.000034652 21 H : -0.000087329 -0.000019165 0.000004802 22 H : -0.000063283 -0.000032422 0.000010504 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 ... 0.0009029676 RMS gradient ... 0.0001111476 MAX gradient ... 0.0003983794 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000026082 0.000011072 0.000005050 2 C : 0.000000137 -0.000052570 0.000048437 3 C : 0.000052572 0.000060030 -0.000019171 4 C : -0.000000616 -0.000022658 0.000041834 5 C : -0.000021589 -0.000041927 -0.000028634 6 C : 0.000114512 0.000131604 -0.000145729 7 C : -0.000028145 -0.000089014 0.000044205 8 C : 0.000026586 0.000038737 -0.000037688 9 H : 0.000018449 0.000006279 -0.000000044 10 H : 0.000018113 -0.000001505 0.000008624 11 H : 0.000010040 -0.000031353 0.000008926 12 H : -0.000010142 0.000004050 -0.000000388 13 H : -0.000012129 -0.000014975 -0.000000205 14 H : -0.000005138 0.000022424 -0.000016393 15 H : -0.000020738 -0.000000228 -0.000001502 16 H : -0.000002104 0.000021389 0.000038187 17 H : 0.000007108 0.000014892 0.000006592 18 H : -0.000002135 -0.000014125 0.000013076 19 H : -0.000046240 -0.000029980 0.000037471 20 H : 0.000002348 -0.000006088 -0.000001820 21 H : -0.000049574 0.000000557 0.000001911 22 H : -0.000025232 -0.000006610 -0.000002739 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0001455422 -0.0006130917 -0.0001074809 Norm of the Cartesian gradient ... 0.0003128326 RMS gradient ... 0.0000385070 MAX gradient ... 0.0001457289 ------- TIMINGS ------- Total SCF gradient time .... 0.761 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.036 sec ( 4.7%) RI-J Coulomb gradient .... 0.172 sec ( 22.6%) XC gradient .... 0.513 sec ( 67.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 93 Current Energy .... -312.580905689 Eh Current gradient norm .... 0.000312833 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999970096 Lowest eigenvalues of augmented Hessian: -0.000000442 0.002413106 0.008553684 0.012843220 0.012908781 Length of the computed step .... 0.007733696 The final length of the internal step .... 0.007733696 Converting the step to Cartesian space: Initial RMS(Int)= 0.0008019469 Transforming coordinates: Iter 0: RMS(Cart)= 0.0025278421 RMS(Int)= 0.0008019526 done Storing new coordinates .... done The predicted energy change is .... -0.000000221 Previously predicted energy change .... -0.000000602 Actually observed energy change .... -0.000000800 Ratio of predicted to observed change .... 1.328482082 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000008002 0.0000050000 YES RMS gradient 0.0000266670 0.0001000000 YES MAX gradient 0.0001086034 0.0003000000 YES RMS step 0.0008019469 0.0020000000 YES MAX step 0.0031414567 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0001 Max(Angles) 0.03 Max(Dihed) 0.18 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) 1.3442 0.000018 -0.0000 1.3442 2. B(C 2,C 1) 1.5022 0.000072 -0.0000 1.5022 3. B(C 3,C 2) 1.5387 0.000054 -0.0000 1.5386 4. B(C 4,C 3) 1.5317 0.000040 -0.0001 1.5317 5. B(C 5,C 4) 1.5424 0.000047 0.0000 1.5424 6. B(C 6,C 5) 1.5042 0.000109 -0.0001 1.5041 7. B(C 7,C 6) 1.3446 0.000050 -0.0000 1.3446 8. B(H 8,C 0) 1.1035 0.000017 -0.0000 1.1035 9. B(H 9,C 0) 1.1013 0.000013 -0.0000 1.1013 10. B(H 10,C 1) 1.1070 0.000023 -0.0000 1.1070 11. B(H 11,C 2) 1.1119 0.000002 0.0000 1.1119 12. B(H 12,C 2) 1.1149 -0.000002 -0.0000 1.1149 13. B(H 13,C 3) 1.1130 0.000007 -0.0000 1.1130 14. B(H 14,C 3) 1.1123 0.000008 0.0000 1.1123 15. B(H 15,C 4) 1.1125 0.000007 -0.0000 1.1125 16. B(H 16,C 4) 1.1127 0.000005 -0.0000 1.1127 17. B(H 17,C 5) 1.1146 -0.000012 0.0000 1.1146 18. B(H 18,C 5) 1.1106 -0.000003 0.0000 1.1106 19. B(H 19,C 6) 1.1059 0.000007 -0.0000 1.1059 20. B(H 20,C 7) 1.1037 0.000026 -0.0000 1.1037 21. B(H 21,C 7) 1.1014 0.000021 -0.0000 1.1014 22. A(C 1,C 0,H 9) 121.70 0.000010 -0.00 121.70 23. A(C 1,C 0,H 8) 121.33 0.000011 -0.01 121.32 24. A(H 8,C 0,H 9) 116.97 -0.000021 0.01 116.98 25. A(C 0,C 1,H 10) 118.72 -0.000001 -0.00 118.72 26. A(C 0,C 1,C 2) 125.58 -0.000046 0.01 125.60 27. A(C 2,C 1,H 10) 115.69 0.000047 -0.01 115.68 28. A(C 3,C 2,H 11) 109.78 -0.000025 -0.00 109.77 29. A(C 1,C 2,H 11) 109.86 -0.000006 -0.01 109.86 30. A(C 1,C 2,H 12) 109.17 -0.000019 0.01 109.18 31. A(C 1,C 2,C 3) 113.30 0.000061 -0.01 113.29 32. A(H 11,C 2,H 12) 106.20 0.000012 -0.00 106.20 33. A(C 3,C 2,H 12) 108.28 -0.000027 0.01 108.29 34. A(C 2,C 3,C 4) 113.08 0.000020 0.00 113.08 35. A(H 13,C 3,H 14) 105.81 0.000015 -0.00 105.81 36. A(C 4,C 3,H 14) 110.01 -0.000023 -0.00 110.01 37. A(C 2,C 3,H 14) 108.97 0.000015 -0.01 108.95 38. A(C 4,C 3,H 13) 109.69 -0.000024 0.01 109.70 39. A(C 2,C 3,H 13) 109.02 -0.000002 0.00 109.02 40. A(H 15,C 4,H 16) 105.96 -0.000024 0.01 105.98 41. A(C 5,C 4,H 16) 109.00 0.000012 -0.01 108.99 42. A(C 3,C 4,H 16) 109.39 -0.000010 -0.00 109.39 43. A(C 5,C 4,H 15) 108.42 0.000002 0.00 108.42 44. A(C 3,C 4,H 15) 108.91 -0.000015 -0.01 108.90 45. A(C 3,C 4,C 5) 114.79 0.000031 0.00 114.79 46. A(C 6,C 5,H 18) 109.18 -0.000089 0.03 109.22 47. A(C 4,C 5,H 18) 109.16 0.000034 -0.01 109.16 48. A(C 6,C 5,H 17) 109.11 0.000006 0.00 109.11 49. A(C 4,C 5,H 17) 108.33 0.000020 -0.01 108.32 50. A(C 4,C 5,C 6) 114.33 -0.000021 0.01 114.34 51. A(H 17,C 5,H 18) 106.43 0.000058 -0.02 106.41 52. A(C 5,C 6,C 7) 125.07 -0.000024 0.00 125.07 53. A(C 7,C 6,H 19) 118.43 0.000007 -0.00 118.43 54. A(C 5,C 6,H 19) 116.50 0.000016 -0.00 116.49 55. A(H 20,C 7,H 21) 116.93 -0.000045 0.01 116.94 56. A(C 6,C 7,H 21) 121.74 -0.000005 0.00 121.75 57. A(C 6,C 7,H 20) 121.33 0.000049 -0.02 121.31 58. D(H 10,C 1,C 0,H 9) -0.56 -0.000003 0.00 -0.56 59. D(H 10,C 1,C 0,H 8) 179.74 -0.000002 0.00 179.74 60. D(C 2,C 1,C 0,H 8) 0.84 -0.000005 0.01 0.84 61. D(C 2,C 1,C 0,H 9) -179.47 -0.000006 0.01 -179.46 62. D(C 3,C 2,C 1,C 0) 119.06 0.000005 -0.01 119.05 63. D(H 11,C 2,C 1,C 0) -4.12 -0.000002 0.01 -4.11 64. D(H 12,C 2,C 1,C 0) -120.20 -0.000002 0.01 -120.19 65. D(H 11,C 2,C 1,H 10) 176.95 -0.000004 0.01 176.96 66. D(C 3,C 2,C 1,H 10) -59.88 0.000003 -0.00 -59.88 67. D(H 13,C 3,C 2,H 11) 63.45 0.000001 -0.02 63.44 68. D(C 4,C 3,C 2,H 12) 56.69 0.000006 -0.03 56.66 69. D(C 4,C 3,C 2,H 11) -58.84 0.000020 -0.03 -58.88 70. D(H 13,C 3,C 2,C 1) -59.77 -0.000016 0.00 -59.77 71. D(H 13,C 3,C 2,H 12) 178.98 -0.000013 -0.01 178.97 72. D(C 4,C 3,C 2,C 1) 177.93 0.000002 -0.01 177.92 73. D(H 15,C 4,C 3,H 14) 177.02 -0.000004 0.05 177.07 74. D(H 15,C 4,C 3,H 13) -66.98 -0.000014 0.05 -66.93 75. D(H 15,C 4,C 3,C 2) 54.94 -0.000020 0.06 55.00 76. D(C 5,C 4,C 3,H 14) -61.23 0.000008 0.04 -61.19 77. D(C 5,C 4,C 3,H 13) 54.76 -0.000002 0.05 54.81 78. D(C 5,C 4,C 3,C 2) 176.68 -0.000008 0.06 176.74 79. D(H 17,C 5,C 4,H 15) 63.46 0.000010 -0.08 63.38 80. D(H 17,C 5,C 4,C 3) -58.55 0.000008 -0.08 -58.62 81. D(C 6,C 5,C 4,H 16) -59.74 -0.000003 -0.08 -59.81 82. D(C 6,C 5,C 4,H 15) -174.65 0.000018 -0.09 -174.74 83. D(H 17,C 5,C 4,H 16) 178.38 -0.000011 -0.07 178.31 84. D(C 6,C 5,C 4,C 3) 63.34 0.000015 -0.08 63.26 85. D(H 19,C 6,C 5,C 4) -65.32 -0.000005 -0.14 -65.46 86. D(C 7,C 6,C 5,H 18) -8.52 0.000031 -0.18 -8.70 87. D(C 7,C 6,C 5,H 17) -124.46 0.000008 -0.17 -124.64 88. D(C 7,C 6,C 5,C 4) 114.07 -0.000007 -0.16 113.91 89. D(H 19,C 6,C 5,H 17) 56.14 0.000011 -0.16 55.99 90. D(H 21,C 7,C 6,H 19) -0.06 0.000001 -0.01 -0.07 91. D(H 21,C 7,C 6,C 5) -179.45 0.000003 0.01 -179.44 92. D(H 20,C 7,C 6,H 19) -179.73 -0.000001 0.00 -179.73 93. D(H 20,C 7,C 6,C 5) 0.89 0.000001 0.02 0.91 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.292 %) Internal coordinates : 0.000 s ( 0.969 %) B/P matrices and projection : 0.001 s (37.021 %) Hessian update/contruction : 0.000 s (10.981 %) Making the step : 0.001 s (30.803 %) Converting the step to Cartesian: 0.000 s ( 2.705 %) Storing new data : 0.000 s ( 1.090 %) Checking convergence : 0.000 s ( 1.252 %) Final printing : 0.000 s (13.888 %) Total time : 0.002 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 10 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.901723 -0.577587 1.163963 C 2.581532 -0.685076 1.392770 C 1.555826 0.375391 1.109897 C 0.487296 -0.067131 0.095087 C -0.584529 0.998861 -0.151553 C -1.631843 0.627483 -1.221273 C -2.473643 -0.569908 -0.875073 C -3.796317 -0.541191 -0.635180 H 4.338125 0.345735 0.745944 H 4.596894 -1.401705 1.388469 H 2.189316 -1.632827 1.809264 H 2.057738 1.299499 0.748743 H 1.042604 0.651343 2.060422 H 0.985256 -0.327883 -0.865491 H 0.013638 -1.006732 0.455738 H -0.087478 1.945219 -0.459835 H -1.107645 1.224866 0.804190 H -1.098923 0.433661 -2.180877 H -2.294414 1.500462 -1.401146 H -1.947140 -1.540026 -0.806851 H -4.369717 0.400011 -0.694363 H -4.358299 -1.452469 -0.376747 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.373188 -1.091482 2.199570 1 C 6.0000 0 12.011 4.878389 -1.294606 2.631954 2 C 6.0000 0 12.011 2.940085 0.709386 2.097401 3 C 6.0000 0 12.011 0.920855 -0.126859 0.179689 4 C 6.0000 0 12.011 -1.104601 1.887573 -0.286394 5 C 6.0000 0 12.011 -3.083737 1.185771 -2.307872 6 C 6.0000 0 12.011 -4.674508 -1.076970 -1.653649 7 C 6.0000 0 12.011 -7.173999 -1.022702 -1.200316 8 H 1.0000 0 1.008 8.197868 0.653345 1.409630 9 H 1.0000 0 1.008 8.686871 -2.648838 2.623825 10 H 1.0000 0 1.008 4.137207 -3.085595 3.419013 11 H 1.0000 0 1.008 3.888562 2.455697 1.414919 12 H 1.0000 0 1.008 1.970236 1.230860 3.893633 13 H 1.0000 0 1.008 1.861864 -0.619609 -1.635541 14 H 1.0000 0 1.008 0.025772 -1.902447 0.861220 15 H 1.0000 0 1.008 -0.165309 3.675932 -0.868962 16 H 1.0000 0 1.008 -2.093146 2.314662 1.519699 17 H 1.0000 0 1.008 -2.076663 0.819501 -4.121260 18 H 1.0000 0 1.008 -4.335814 2.835462 -2.647783 19 H 1.0000 0 1.008 -3.679561 -2.910227 -1.524728 20 H 1.0000 0 1.008 -8.257568 0.755911 -1.312156 21 H 1.0000 0 1.008 -8.235992 -2.744768 -0.711948 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.344176353254 0.00000000 0.00000000 C 2 1 0 1.502225226419 125.59864103 0.00000000 C 3 2 1 1.538642606986 113.28710506 119.05090354 C 4 3 2 1.531658657406 113.07978452 177.91522767 C 5 4 3 1.542429521368 114.78777745 176.74293522 C 6 5 4 1.504069982106 114.33507864 63.25652053 C 7 6 5 1.344559177897 125.07409874 113.91402613 H 1 2 3 1.103499413358 121.31919709 0.84424621 H 1 2 3 1.101288143899 121.69717278 180.54260476 H 2 1 3 1.107037559561 118.71631262 178.90059374 H 3 2 1 1.111900782952 109.85577087 355.88992437 H 3 2 1 1.114919111095 109.17717278 239.80800419 H 4 3 2 1.112953869543 109.02092814 300.23034576 H 4 3 2 1.112326638792 108.95463391 55.26157479 H 5 4 3 1.112516463597 108.90491613 55.00251687 H 5 4 3 1.112732502624 109.39189221 299.59720305 H 6 5 4 1.114634726554 108.31837349 301.37644814 H 6 5 4 1.110606314183 109.15641398 185.90785903 H 7 6 5 1.105887808364 116.49397034 294.53829076 H 8 7 6 1.103698911065 121.31320196 0.90510324 H 8 7 6 1.101380633085 121.74505036 180.56443871 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.540125183342 0.00000000 0.00000000 C 2 1 0 2.838794269399 125.59864103 0.00000000 C 3 2 1 2.907613145186 113.28710506 119.05090354 C 4 3 2 2.894415393147 113.07978452 177.91522767 C 5 4 3 2.914769376261 114.78777745 176.74293522 C 6 5 4 2.842280352432 114.33507864 63.25652053 C 7 6 5 2.540848617076 125.07409874 113.91402613 H 1 2 3 2.085311680190 121.31919709 0.84424621 H 1 2 3 2.081132986503 121.69717278 180.54260476 H 2 1 3 2.091997807535 118.71631262 178.90059374 H 3 2 1 2.101187967873 109.85577087 355.88992437 H 3 2 1 2.106891781445 109.17717278 239.80800419 H 4 3 2 2.103178013123 109.02092814 300.23034576 H 4 3 2 2.101992718782 108.95463391 55.26157479 H 5 4 3 2.102351435677 108.90491613 55.00251687 H 5 4 3 2.102759690272 109.39189221 299.59720305 H 6 5 4 2.106354372545 108.31837349 301.37644814 H 6 5 4 2.098741776410 109.15641398 185.90785903 H 7 6 5 2.089825092650 116.49397034 294.53829076 H 8 7 6 2.085688676220 121.31320196 0.90510324 H 8 7 6 2.081307765735 121.74505036 180.56443871 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H 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 ... 22 Number of basis functions ... 182 Number of shells ... 90 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 ... 546 # of shells in Aux-J ... 190 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 = 90 => 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 ... 4095 Shell pairs after pre-screening ... 3586 Total number of primitive shell pairs ... 14007 Primitive shell pairs kept ... 8974 la=0 lb=0: 1241 shell pairs la=1 lb=0: 1372 shell pairs la=1 lb=1: 395 shell pairs la=2 lb=0: 355 shell pairs la=2 lb=1: 195 shell pairs la=2 lb=2: 28 shell pairs Checking whether 4 symmetric matrices of dimension 182 fit in memory :Max Core in MB = 4096.00 MB in use = 8.10 MB left = 4087.90 MB needed = 0.51 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.425128501626 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.294e-03 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 93138 Total number of batches ... 1468 Average number of points per batch ... 63 Average number of grid points per atom ... 4234 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 23.9 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 .... 546 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 62 Basis Dimension Dim .... 182 Nuclear Repulsion ENuc .... 341.4251285016 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.8 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 -312.5640392608434013 0.00e+00 8.31e-05 1.14e-03 1.12e-04 0.2 *** Restarting incremental Fock matrix formation *** 2 -312.5640447739014007 -5.51e-06 4.62e-05 4.44e-04 1.09e-04 0.1 3 -312.5640453457705235 -5.72e-07 1.77e-05 2.52e-04 5.42e-05 0.1 4 -312.5640452372072104 1.09e-07 1.32e-05 1.77e-04 1.30e-04 0.1 5 -312.5640453702611694 -1.33e-07 1.88e-06 2.35e-05 2.51e-06 0.1 6 -312.5640453717828677 -1.52e-09 8.13e-07 7.53e-06 1.77e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -312.56404537097842 Eh -8505.30008 eV Components: Nuclear Repulsion : 341.42512850162643 Eh 9290.65007 eV Electronic Energy : -653.98917387260485 Eh -17795.95015 eV One Electron Energy: -1095.82082798568968 Eh -29818.80069 eV Two Electron Energy: 441.83165411308482 Eh 12022.85054 eV Virial components: Potential Energy : -621.18708514946525 Eh -16903.35994 eV Kinetic Energy : 308.62303977848683 Eh 8398.05986 eV Virial Ratio : 2.01276964155145 DFT components: N(Alpha) : 30.999969650196 electrons N(Beta) : 30.999969650196 electrons N(Total) : 61.999939300392 electrons E(X) : -45.981285681679 Eh E(C) : -2.007377347676 Eh E(XC) : -47.988663029355 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.5217e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.5318e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 8.1258e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2299e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7676e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.2493e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.900641 -269.4101 1 2.0000 -9.900017 -269.3932 2 2.0000 -9.899977 -269.3921 3 2.0000 -9.899918 -269.3905 4 2.0000 -9.898699 -269.3573 5 2.0000 -9.897698 -269.3300 6 2.0000 -9.891547 -269.1627 7 2.0000 -9.890592 -269.1367 8 2.0000 -0.734029 -19.9739 9 2.0000 -0.708628 -19.2827 10 2.0000 -0.669963 -18.2306 11 2.0000 -0.626375 -17.0445 12 2.0000 -0.568265 -15.4633 13 2.0000 -0.524067 -14.2606 14 2.0000 -0.487569 -13.2674 15 2.0000 -0.480305 -13.0698 16 2.0000 -0.428646 -11.6641 17 2.0000 -0.409696 -11.1484 18 2.0000 -0.404092 -10.9959 19 2.0000 -0.386964 -10.5298 20 2.0000 -0.362102 -9.8533 21 2.0000 -0.357791 -9.7360 22 2.0000 -0.351373 -9.5613 23 2.0000 -0.321479 -8.7479 24 2.0000 -0.309887 -8.4325 25 2.0000 -0.303135 -8.2487 26 2.0000 -0.295531 -8.0418 27 2.0000 -0.281900 -7.6709 28 2.0000 -0.276741 -7.5305 29 2.0000 -0.226929 -6.1750 30 2.0000 -0.223450 -6.0804 31 0.0000 -0.023513 -0.6398 32 0.0000 -0.020570 -0.5597 33 0.0000 0.044139 1.2011 34 0.0000 0.047828 1.3015 35 0.0000 0.056832 1.5465 36 0.0000 0.065431 1.7805 37 0.0000 0.075599 2.0571 38 0.0000 0.079553 2.1648 39 0.0000 0.098916 2.6916 40 0.0000 0.108730 2.9587 41 0.0000 0.113900 3.0994 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.055146 1 C : -0.078913 2 C : 0.044999 3 C : -0.065132 4 C : -0.023178 5 C : 0.057997 6 C : -0.098686 7 C : -0.056380 8 H : 0.023510 9 H : 0.030462 10 H : 0.011895 11 H : 0.008736 12 H : 0.023773 13 H : 0.017855 14 H : 0.020753 15 H : 0.014392 16 H : 0.016867 17 H : 0.023079 18 H : 0.009654 19 H : 0.018861 20 H : 0.023455 21 H : 0.031146 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.128538 s : 3.128538 pz : 1.007965 p : 2.903817 px : 0.972482 py : 0.923370 dz2 : 0.001442 d : 0.022791 dxz : 0.005039 dyz : 0.001120 dx2y2 : 0.005760 dxy : 0.009430 1 C s : 3.165112 s : 3.165112 pz : 0.966811 p : 2.881335 px : 0.961433 py : 0.953092 dz2 : 0.002083 d : 0.032465 dxz : 0.007486 dyz : 0.002875 dx2y2 : 0.009266 dxy : 0.010755 2 C s : 2.992283 s : 2.992283 pz : 0.985712 p : 2.929965 px : 0.957355 py : 0.986898 dz2 : 0.006495 d : 0.032753 dxz : 0.007800 dyz : 0.004803 dx2y2 : 0.005169 dxy : 0.008487 3 C s : 3.064907 s : 3.064907 pz : 0.991982 p : 2.967455 px : 0.963536 py : 1.011936 dz2 : 0.006579 d : 0.032770 dxz : 0.007606 dyz : 0.004876 dx2y2 : 0.005611 dxy : 0.008097 4 C s : 3.031963 s : 3.031963 pz : 0.988078 p : 2.958469 px : 0.965796 py : 1.004595 dz2 : 0.006619 d : 0.032747 dxz : 0.008087 dyz : 0.004468 dx2y2 : 0.005539 dxy : 0.008035 5 C s : 2.984825 s : 2.984825 pz : 1.000258 p : 2.924573 px : 0.965444 py : 0.958870 dz2 : 0.007164 d : 0.032605 dxz : 0.007485 dyz : 0.004198 dx2y2 : 0.004607 dxy : 0.009151 6 C s : 3.172238 s : 3.172238 pz : 0.970137 p : 2.894010 px : 0.970992 py : 0.952882 dz2 : 0.002677 d : 0.032437 dxz : 0.006809 dyz : 0.002083 dx2y2 : 0.009149 dxy : 0.011719 7 C s : 3.128093 s : 3.128093 pz : 1.015475 p : 2.905452 px : 0.977688 py : 0.912289 dz2 : 0.001630 d : 0.022835 dxz : 0.004539 dyz : 0.000510 dx2y2 : 0.005939 dxy : 0.010217 8 H s : 0.953498 s : 0.953498 pz : 0.006265 p : 0.022992 px : 0.005711 py : 0.011017 9 H s : 0.946519 s : 0.946519 pz : 0.005371 p : 0.023019 px : 0.007951 py : 0.009696 10 H s : 0.966029 s : 0.966029 pz : 0.006044 p : 0.022076 px : 0.004948 py : 0.011084 11 H s : 0.969483 s : 0.969483 pz : 0.005479 p : 0.021782 px : 0.006126 py : 0.010177 12 H s : 0.953955 s : 0.953955 pz : 0.010776 p : 0.022272 px : 0.006236 py : 0.005259 13 H s : 0.960607 s : 0.960607 pz : 0.010486 p : 0.021538 px : 0.005979 py : 0.005074 14 H s : 0.957423 s : 0.957423 pz : 0.005700 p : 0.021824 px : 0.005959 py : 0.010165 15 H s : 0.963924 s : 0.963924 pz : 0.005404 p : 0.021684 px : 0.005869 py : 0.010411 16 H s : 0.961528 s : 0.961528 pz : 0.010393 p : 0.021605 px : 0.006295 py : 0.004917 17 H s : 0.954748 s : 0.954748 pz : 0.010824 p : 0.022172 px : 0.006457 py : 0.004891 18 H s : 0.968629 s : 0.968629 pz : 0.004784 p : 0.021716 px : 0.007355 py : 0.009578 19 H s : 0.958976 s : 0.958976 pz : 0.004779 p : 0.022163 px : 0.006153 py : 0.011231 20 H s : 0.953577 s : 0.953577 pz : 0.004990 p : 0.022967 px : 0.006792 py : 0.011186 21 H s : 0.945858 s : 0.945858 pz : 0.005540 p : 0.022995 px : 0.006663 py : 0.010793 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.075537 1 C : -0.031881 2 C : -0.045683 3 C : -0.045163 4 C : -0.041722 5 C : -0.045904 6 C : -0.034482 7 C : -0.073002 8 H : 0.024202 9 H : 0.027464 10 H : 0.027497 11 H : 0.028802 12 H : 0.036187 13 H : 0.026395 14 H : 0.024549 15 H : 0.026579 16 H : 0.026341 17 H : 0.035082 18 H : 0.031741 19 H : 0.027177 20 H : 0.023995 21 H : 0.027363 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.898796 s : 2.898796 pz : 1.009578 p : 3.112336 px : 1.068076 py : 1.034683 dz2 : 0.004145 d : 0.064405 dxz : 0.011655 dyz : 0.003194 dx2y2 : 0.018493 dxy : 0.026918 1 C s : 2.888609 s : 2.888609 pz : 0.958813 p : 3.058094 px : 1.076904 py : 1.022378 dz2 : 0.005288 d : 0.085177 dxz : 0.016707 dyz : 0.006439 dx2y2 : 0.026375 dxy : 0.030369 2 C s : 2.846845 s : 2.846845 pz : 1.043065 p : 3.113128 px : 1.026193 py : 1.043870 dz2 : 0.015451 d : 0.085710 dxz : 0.022280 dyz : 0.011960 dx2y2 : 0.011789 dxy : 0.024230 3 C s : 2.853228 s : 2.853228 pz : 1.042690 p : 3.107874 px : 1.019736 py : 1.045448 dz2 : 0.015980 d : 0.084061 dxz : 0.021414 dyz : 0.011704 dx2y2 : 0.012541 dxy : 0.022423 4 C s : 2.853590 s : 2.853590 pz : 1.041879 p : 3.104069 px : 1.021818 py : 1.040372 dz2 : 0.016584 d : 0.084063 dxz : 0.022412 dyz : 0.010176 dx2y2 : 0.012220 dxy : 0.022671 5 C s : 2.846083 s : 2.846083 pz : 1.039476 p : 3.114477 px : 1.032189 py : 1.042811 dz2 : 0.017563 d : 0.085344 dxz : 0.021798 dyz : 0.009795 dx2y2 : 0.010516 dxy : 0.025673 6 C s : 2.888479 s : 2.888479 pz : 0.951419 p : 3.061294 px : 1.078860 py : 1.031015 dz2 : 0.006429 d : 0.084710 dxz : 0.014403 dyz : 0.004505 dx2y2 : 0.026119 dxy : 0.033253 7 C s : 2.899263 s : 2.899263 pz : 1.002552 p : 3.109192 px : 1.068511 py : 1.038130 dz2 : 0.004461 d : 0.064547 dxz : 0.010075 dyz : 0.001496 dx2y2 : 0.019023 dxy : 0.029492 8 H s : 0.909292 s : 0.909292 pz : 0.018543 p : 0.066506 px : 0.014538 py : 0.033424 9 H s : 0.905757 s : 0.905757 pz : 0.015697 p : 0.066779 px : 0.021927 py : 0.029155 10 H s : 0.907269 s : 0.907269 pz : 0.017205 p : 0.065234 px : 0.013986 py : 0.034042 11 H s : 0.907795 s : 0.907795 pz : 0.014826 p : 0.063403 px : 0.017182 py : 0.031394 12 H s : 0.899785 s : 0.899785 pz : 0.032076 p : 0.064028 px : 0.018127 py : 0.013825 13 H s : 0.909337 s : 0.909337 pz : 0.032558 p : 0.064268 px : 0.017566 py : 0.014144 14 H s : 0.910604 s : 0.910604 pz : 0.015119 p : 0.064847 px : 0.017595 py : 0.032133 15 H s : 0.909302 s : 0.909302 pz : 0.014207 p : 0.064118 px : 0.017805 py : 0.032106 16 H s : 0.909466 s : 0.909466 pz : 0.032748 p : 0.064193 px : 0.018027 py : 0.013418 17 H s : 0.900934 s : 0.900934 pz : 0.032639 p : 0.063984 px : 0.018477 py : 0.012868 18 H s : 0.904562 s : 0.904562 pz : 0.012960 p : 0.063697 px : 0.021739 py : 0.028998 19 H s : 0.906673 s : 0.906673 pz : 0.013605 p : 0.066150 px : 0.017412 py : 0.035134 20 H s : 0.909512 s : 0.909512 pz : 0.014493 p : 0.066493 px : 0.017991 py : 0.034009 21 H s : 0.905891 s : 0.905891 pz : 0.016266 p : 0.066746 px : 0.017874 py : 0.032607 ***************************** * 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 6.0551 6.0000 -0.0551 3.9448 3.9448 0.0000 1 C 6.0789 6.0000 -0.0789 4.0996 4.0996 0.0000 2 C 5.9550 6.0000 0.0450 3.9727 3.9727 0.0000 3 C 6.0651 6.0000 -0.0651 4.0677 4.0677 0.0000 4 C 6.0232 6.0000 -0.0232 4.0640 4.0640 0.0000 5 C 5.9420 6.0000 0.0580 3.9859 3.9859 0.0000 6 C 6.0987 6.0000 -0.0987 4.1064 4.1064 0.0000 7 C 6.0564 6.0000 -0.0564 3.9491 3.9491 0.0000 8 H 0.9765 1.0000 0.0235 0.9847 0.9847 0.0000 9 H 0.9695 1.0000 0.0305 0.9742 0.9742 0.0000 10 H 0.9881 1.0000 0.0119 0.9817 0.9817 0.0000 11 H 0.9913 1.0000 0.0087 0.9927 0.9927 0.0000 12 H 0.9762 1.0000 0.0238 0.9793 0.9793 0.0000 13 H 0.9821 1.0000 0.0179 0.9832 0.9832 -0.0000 14 H 0.9792 1.0000 0.0208 0.9881 0.9881 0.0000 15 H 0.9856 1.0000 0.0144 0.9787 0.9787 -0.0000 16 H 0.9831 1.0000 0.0169 0.9848 0.9848 0.0000 17 H 0.9769 1.0000 0.0231 0.9787 0.9787 0.0000 18 H 0.9903 1.0000 0.0097 0.9878 0.9878 0.0000 19 H 0.9811 1.0000 0.0189 0.9832 0.9832 0.0000 20 H 0.9765 1.0000 0.0235 0.9852 0.9852 0.0000 21 H 0.9689 1.0000 0.0311 0.9741 0.9741 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0102 B( 0-C , 8-H ) : 0.9457 B( 0-C , 9-H ) : 0.9434 B( 1-C , 2-C ) : 1.0626 B( 1-C , 10-H ) : 0.9489 B( 2-C , 3-C ) : 1.0710 B( 2-C , 11-H ) : 0.9302 B( 2-C , 12-H ) : 0.9118 B( 3-C , 4-C ) : 1.0864 B( 3-C , 13-H ) : 0.9372 B( 3-C , 14-H ) : 0.9317 B( 4-C , 5-C ) : 1.0768 B( 4-C , 15-H ) : 0.9283 B( 4-C , 16-H ) : 0.9317 B( 5-C , 6-C ) : 1.0649 B( 5-C , 17-H ) : 0.9137 B( 5-C , 18-H ) : 0.9252 B( 6-C , 7-C ) : 2.0117 B( 6-C , 19-H ) : 0.9491 B( 7-C , 20-H ) : 0.9440 B( 7-C , 21-H ) : 0.9453 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.513 sec Sum of individual times .... 1.306 sec ( 86.3%) SCF preparation .... 0.467 sec ( 30.9%) Fock matrix formation .... 0.695 sec ( 45.9%) Startup .... 0.003 sec ( 0.4% of F) Split-RI-J .... 0.312 sec ( 44.9% of F) XC integration .... 0.526 sec ( 75.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.179 sec ( 34.0% of XC) Density eval. .... 0.104 sec ( 19.7% of XC) XC-Functional eval. .... 0.028 sec ( 5.4% of XC) XC-Potential eval. .... 0.110 sec ( 20.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.009 sec ( 0.6%) Total Energy calculation .... 0.005 sec ( 0.3%) Population analysis .... 0.037 sec ( 2.5%) Orbital Transformation .... 0.012 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.037 sec ( 2.5%) SOSCF solution .... 0.044 sec ( 2.9%) Finished LeanSCF after 1.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.016860605 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.580905976161 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 22 Number of basis functions ... 182 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 ... 0.007556 -0.082861 0.202187 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 : -312.5640453709784197 Eh Basis : AO X Y Z Electronic contribution: 0.066807172 -0.902866865 0.228308491 Nuclear contribution : -0.090084033 0.987928518 -0.253717552 ----------------------------------------- Total Dipole Moment : -0.023276861 0.085061653 -0.025409061 ----------------------------------------- Magnitude (a.u.) : 0.091776454 Magnitude (Debye) : 0.233277207 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.205757 0.021543 0.020632 Rotational constants in MHz : 6168.446636 645.852061 618.542971 Dipole components along the rotational axes: x,y,z [a.u.] : 0.033670 -0.084636 0.011226 x,y,z [Debye]: 0.085582 -0.215127 0.028535 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 9.1 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 68.879 sec (= 1.148 min) Startup calculation ... 13.353 sec (= 0.223 min) 19.4 % SCF iterations ... 38.914 sec (= 0.649 min) 56.5 % Property calculations ... 0.597 sec (= 0.010 min) 0.9 % SCF Gradient evaluation ... 15.977 sec (= 0.266 min) 23.2 % Geometry relaxation ... 0.039 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 15 seconds 781 msec