***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 11:23:37 2026 * Host name: algochem-pc1 * Process ID: 15547 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,2} *********************************** *************************************** The coordinates will be read from file: orca.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> | 3> %PAL NPROCS 10 END | 4> | 5> * xyzfile 0 1 orca.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 60 Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 97 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.4738 0.459243 2. B(C 2,C 1) 1.5066 0.407129 3. B(C 3,C 2) 1.4885 0.435135 4. B(C 4,C 3) 1.4696 0.466376 5. B(C 5,C 4) 1.3087 0.842233 6. B(C 6,C 3) 1.5342 0.367812 7. B(C 7,C 0) 1.3244 0.794982 8. B(C 7,C 6) 1.4844 0.441684 9. B(H 8,C 0) 1.0784 0.375722 10. B(H 9,C 1) 1.1219 0.320310 11. B(H 10,C 1) 1.1260 0.315468 12. B(H 11,C 2) 1.1075 0.337623 13. B(H 12,C 2) 1.1133 0.330529 14. B(H 13,C 3) 1.1050 0.340779 15. B(H 14,C 4) 1.0750 0.380538 16. B(H 15,C 5) 1.0971 0.350829 17. B(H 16,C 5) 1.0843 0.367708 18. B(H 17,C 6) 1.0975 0.350338 19. B(H 18,C 6) 1.1053 0.340366 20. B(H 19,C 7) 1.1005 0.346450 21. A(C 7,C 0,H 8) 117.0718 0.370881 22. A(C 1,C 0,H 8) 118.0564 0.337958 23. A(C 1,C 0,C 7) 124.8718 0.430064 24. A(H 9,C 1,H 10) 110.0251 0.279761 25. A(C 0,C 1,H 9) 109.8291 0.329127 26. A(C 0,C 1,H 10) 107.0906 0.328301 27. A(C 0,C 1,C 2) 112.7977 0.382128 28. A(C 2,C 1,H 9) 108.7838 0.322669 29. A(C 2,C 1,H 10) 108.2785 0.321865 30. A(C 1,C 2,H 12) 107.3986 0.324336 31. A(C 3,C 2,H 12) 110.4462 0.327906 32. A(H 11,C 2,H 12) 108.1963 0.284096 33. A(C 3,C 2,H 11) 114.0335 0.329058 34. A(C 1,C 2,C 3) 109.0947 0.378572 35. A(C 1,C 2,H 11) 107.4276 0.325470 36. A(C 2,C 3,C 4) 114.3952 0.387615 37. A(C 4,C 3,C 6) 107.4475 0.376468 38. A(C 6,C 3,H 13) 109.5824 0.320584 39. A(C 4,C 3,H 13) 108.5270 0.333369 40. A(C 2,C 3,H 13) 110.5847 0.329564 41. A(C 2,C 3,C 6) 106.1722 0.371991 42. A(C 5,C 4,H 14) 119.3940 0.375413 43. A(C 3,C 4,H 14) 118.6472 0.339549 44. A(C 3,C 4,C 5) 121.9588 0.435758 45. A(H 15,C 5,H 16) 115.4446 0.290603 46. A(C 4,C 5,H 16) 122.8797 0.373198 47. A(C 4,C 5,H 15) 121.6757 0.370192 48. A(C 7,C 6,H 17) 113.4796 0.331894 49. A(C 3,C 6,H 17) 106.8191 0.322038 50. A(H 17,C 6,H 18) 112.8908 0.287045 51. A(C 3,C 6,C 7) 110.4579 0.372950 52. A(C 7,C 6,H 18) 107.8803 0.330312 53. A(C 3,C 6,H 18) 104.9855 0.320520 54. A(C 6,C 7,H 19) 118.1226 0.331282 55. A(C 0,C 7,C 6) 119.4085 0.427068 56. A(C 0,C 7,H 19) 122.4689 0.365753 57. D(H 9,C 1,C 0,H 8) -66.0416 0.015549 58. D(C 2,C 1,C 0,H 8) 172.4339 0.015549 59. D(C 2,C 1,C 0,C 7) -7.5671 0.015549 60. D(H 10,C 1,C 0,C 7) -126.5902 0.015549 61. D(H 9,C 1,C 0,C 7) 113.9574 0.015549 62. D(C 3,C 2,C 1,H 9) -80.2110 0.013136 63. D(C 3,C 2,C 1,H 10) 160.2342 0.013136 64. D(C 3,C 2,C 1,C 0) 41.9037 0.013136 65. D(H 11,C 2,C 1,H 9) 43.8717 0.013136 66. D(H 11,C 2,C 1,C 0) 165.9864 0.013136 67. D(H 11,C 2,C 1,H 10) -75.6831 0.013136 68. D(C 4,C 3,C 2,H 12) -67.9823 0.014963 69. D(C 4,C 3,C 2,C 1) 174.1933 0.014963 70. D(C 6,C 3,C 2,C 1) -67.4922 0.014963 71. D(C 4,C 3,C 2,H 11) 54.1011 0.014963 72. D(C 6,C 3,C 2,H 12) 50.3322 0.014963 73. D(C 6,C 3,C 2,H 11) 172.4156 0.014963 74. D(H 14,C 4,C 3,C 6) 59.9986 0.016035 75. D(H 14,C 4,C 3,C 2) 177.5870 0.016035 76. D(C 5,C 4,C 3,H 13) 121.5823 0.016035 77. D(C 5,C 4,C 3,C 6) -120.0028 0.016035 78. D(C 5,C 4,C 3,C 2) -2.4144 0.016035 79. D(H 16,C 5,C 4,H 14) -0.0007 0.051852 80. D(H 16,C 5,C 4,C 3) -179.9993 0.051852 81. D(H 15,C 5,C 4,H 14) 179.9990 0.051852 82. D(H 15,C 5,C 4,C 3) 0.0003 0.051852 83. D(H 17,C 6,C 3,C 2) -176.7888 0.010823 84. D(C 7,C 6,C 3,H 13) -60.0916 0.010823 85. D(C 7,C 6,C 3,C 4) -177.8231 0.010823 86. D(H 17,C 6,C 3,C 4) -53.9736 0.010823 87. D(C 7,C 6,C 3,C 2) 59.3618 0.010823 88. D(H 17,C 6,C 3,H 13) 63.7578 0.010823 89. D(H 19,C 7,C 6,H 17) 33.8307 0.014393 90. D(H 19,C 7,C 6,C 3) 153.7485 0.014393 91. D(C 0,C 7,C 6,H 18) 87.9747 0.014393 92. D(C 0,C 7,C 6,H 17) -146.1690 0.014393 93. D(C 0,C 7,C 6,C 3) -26.2513 0.014393 94. D(H 19,C 7,C 0,H 8) -0.0011 0.045608 95. D(H 19,C 7,C 0,C 1) 180.0000 0.045608 96. D(C 6,C 7,C 0,H 8) 179.9987 0.045608 97. D(C 6,C 7,C 0,C 1) -0.0003 0.045608 ----------------------------------------------------------------- Number of atoms .... 20 Number of degrees of freedom .... 97 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.203498 0.325235 -0.115244 C -1.595063 -1.000823 -0.323715 C -0.099631 -0.936548 -0.495046 C 0.462057 0.029512 0.488214 C 1.930404 0.084307 0.514453 C 2.666216 -0.695247 -0.236278 C -0.042425 1.414490 0.062537 C -1.526428 1.449251 0.064392 H -3.279719 0.393883 -0.106999 H -1.830605 -1.668648 0.546417 H -2.040694 -1.424801 -1.266889 H 0.291089 -1.967371 -0.388294 H 0.101885 -0.594340 -1.535131 H 0.100959 -0.199090 1.507233 H 2.408200 0.787784 1.172022 H 2.218095 -1.426407 -0.920545 H 3.750144 -0.667471 -0.228890 H 0.412859 2.142263 0.746297 H 0.298541 1.534243 -0.982060 H -2.022387 2.419779 0.216845 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.164008 0.614605 -0.217780 1 C 6.0000 0 12.011 -3.014232 -1.891281 -0.611733 2 C 6.0000 0 12.011 -0.188275 -1.769819 -0.935501 3 C 6.0000 0 12.011 0.873161 0.055770 0.922591 4 C 6.0000 0 12.011 3.647935 0.159317 0.972175 5 C 6.0000 0 12.011 5.038418 -1.313826 -0.446501 6 C 6.0000 0 12.011 -0.080172 2.672999 0.118178 7 C 6.0000 0 12.011 -2.884531 2.738687 0.121683 8 H 1.0000 0 1.008 -6.197771 0.744331 -0.202199 9 H 1.0000 0 1.008 -3.459342 -3.153288 1.032578 10 H 1.0000 0 1.008 -3.856353 -2.692484 -2.394073 11 H 1.0000 0 1.008 0.550078 -3.717792 -0.733769 12 H 1.0000 0 1.008 0.192535 -1.123140 -2.900977 13 H 1.0000 0 1.008 0.190785 -0.376226 2.848258 14 H 1.0000 0 1.008 4.550838 1.488696 2.214801 15 H 1.0000 0 1.008 4.191592 -2.695519 -1.739578 16 H 1.0000 0 1.008 7.086745 -1.261337 -0.432539 17 H 1.0000 0 1.008 0.780190 4.048290 1.410297 18 H 1.0000 0 1.008 0.564161 2.899299 -1.855824 19 H 1.0000 0 1.008 -3.821758 4.572720 0.409778 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.473798875841 0.00000000 0.00000000 C 2 1 0 1.506586357900 112.79766782 0.00000000 C 3 2 1 1.488477598267 109.09470329 41.90372257 C 4 3 2 1.469603310269 114.39521693 174.19331355 C 5 4 3 1.308709582994 121.95884021 357.58564512 C 4 3 2 1.534231748184 106.17219500 292.50781621 C 1 2 3 1.324426232620 124.87183839 352.43285103 H 1 2 3 1.078439691763 118.05639726 172.43389111 H 2 1 3 1.121873416127 109.82912725 121.52454963 H 2 1 3 1.126020216036 107.09055041 240.97698518 H 3 2 1 1.107544204641 107.42757893 165.98640070 H 3 2 1 1.113324669962 107.39859201 282.17677188 H 4 3 2 1.105011476125 110.58471146 51.30344207 H 5 4 3 1.074972509837 118.64718333 177.58697714 H 6 5 4 1.097100133775 121.67569748 0.00000000 H 6 5 4 1.084308995584 122.87973955 180.00066536 H 7 4 3 1.097481115002 106.81909390 183.21121772 H 7 4 3 1.105342248615 104.98553363 303.31579373 H 8 1 2 1.100518898372 122.46885981 179.99997552 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.785076251820 0.00000000 0.00000000 C 2 1 0 2.847035613533 112.79766782 0.00000000 C 3 2 1 2.812815017202 109.09470329 41.90372257 C 4 3 2 2.777147781913 114.39521693 174.19331355 C 5 4 3 2.473102700697 121.95884021 357.58564512 C 4 3 2 2.899277830036 106.17219500 292.50781621 C 1 2 3 2.502802864233 124.87183839 352.43285103 H 1 2 3 2.037955669383 118.05639726 172.43389111 H 2 1 3 2.120033513407 109.82912725 121.52454963 H 2 1 3 2.127869829566 107.09055041 240.97698518 H 3 2 1 2.092955227982 107.42757893 165.98640070 H 3 2 1 2.103878724366 107.39859201 282.17677188 H 4 3 2 2.088169064717 110.58471146 51.30344207 H 5 4 3 2.031403645087 118.64718333 177.58697714 H 6 5 4 2.073218794324 121.67569748 0.00000000 H 6 5 4 2.049047046201 122.87973955 180.00066536 H 7 4 3 2.073938744503 106.81909390 183.21121772 H 7 4 3 2.088794134136 104.98553363 303.31579373 H 8 1 2 2.079679323128 122.46885981 179.99997552 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 172 Number of shells ... 84 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 3570 Shell pairs after pre-screening ... 3415 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8958 la=0 lb=0: 1129 shell pairs la=1 lb=0: 1281 shell pairs la=1 lb=1: 388 shell pairs la=2 lb=0: 368 shell pairs la=2 lb=1: 214 shell pairs la=2 lb=2: 35 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.70 MB left = 4088.30 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 369.917634839795 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.329e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86094 Total number of batches ... 1355 Average number of points per batch ... 63 Average number of grid points per atom ... 4305 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.3 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 524 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 60 Basis Dimension Dim .... 172 Nuclear Repulsion ENuc .... 369.9176348398 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 = 59.992285326 EX = -44.488054196 EC = -1.974592309 EX+EC = -46.462646506 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: 10.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -311.1560572715505941 0.00e+00 1.03e-02 6.23e-02 1.36e-01 0.700 0.2 2 -311.2584388648186859 -1.02e-01 7.46e-03 3.87e-02 6.79e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -311.2947929674204488 -3.64e-02 3.10e-03 1.29e-02 2.31e-02 0.700 0.3 4 -311.3160835204812429 -2.13e-02 5.05e-03 2.13e-02 8.75e-03 0.000 0.2 5 -311.3640393738857028 -4.80e-02 1.28e-03 7.40e-03 6.39e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -311.3644876892306002 -4.48e-04 4.74e-04 2.79e-03 1.19e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -311.3645175103913516 -2.98e-05 3.27e-04 2.37e-03 1.88e-04 0.1 8 -311.3645180749036854 -5.65e-07 8.22e-05 8.53e-04 3.29e-04 0.1 9 -311.3645200018780770 -1.93e-06 1.15e-04 6.63e-04 1.89e-04 0.1 10 -311.3645198239277079 1.78e-07 4.61e-05 3.30e-04 1.16e-04 0.1 11 -311.3645205974796681 -7.74e-07 2.94e-05 2.00e-04 2.11e-05 0.1 12 -311.3645205932882618 4.19e-09 1.12e-05 9.48e-05 3.56e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.36452061688874 Eh -8472.65935 eV Components: Nuclear Repulsion : 369.91763483979457 Eh 10065.97059 eV Electronic Energy : -681.28215545668331 Eh -18538.62994 eV One Electron Energy: -1151.56446090371969 Eh -31335.66206 eV Two Electron Energy: 470.28230544703638 Eh 12797.03212 eV Virial components: Potential Energy : -619.57165791429270 Eh -16859.40193 eV Kinetic Energy : 308.20713729740402 Eh 8386.74258 eV Virial Ratio : 2.01024435497234 DFT components: N(Alpha) : 29.999992203159 electrons N(Beta) : 29.999992203159 electrons N(Total) : 59.999984406318 electrons E(X) : -45.485076724005 Eh E(C) : -1.982024227139 Eh E(XC) : -47.467100951144 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.1914e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.4777e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1217e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1931e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.5645e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.0421e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.895938 -269.2822 1 2.0000 -9.894438 -269.2413 2 2.0000 -9.891869 -269.1714 3 2.0000 -9.888587 -269.0821 4 2.0000 -9.885651 -269.0022 5 2.0000 -9.884567 -268.9728 6 2.0000 -9.881836 -268.8984 7 2.0000 -9.878317 -268.8027 8 2.0000 -0.774813 -21.0837 9 2.0000 -0.707529 -19.2528 10 2.0000 -0.668766 -18.1980 11 2.0000 -0.641266 -17.4497 12 2.0000 -0.554169 -15.0797 13 2.0000 -0.545883 -14.8542 14 2.0000 -0.480906 -13.0861 15 2.0000 -0.465174 -12.6580 16 2.0000 -0.444264 -12.0890 17 2.0000 -0.413600 -11.2546 18 2.0000 -0.393117 -10.6973 19 2.0000 -0.375159 -10.2086 20 2.0000 -0.367668 -10.0048 21 2.0000 -0.352463 -9.5910 22 2.0000 -0.341981 -9.3058 23 2.0000 -0.329367 -8.9625 24 2.0000 -0.305196 -8.3048 25 2.0000 -0.293883 -7.9970 26 2.0000 -0.271826 -7.3968 27 2.0000 -0.265840 -7.2339 28 2.0000 -0.226894 -6.1741 29 2.0000 -0.209780 -5.7084 30 0.0000 -0.013193 -0.3590 31 0.0000 -0.008559 -0.2329 32 0.0000 0.038469 1.0468 33 0.0000 0.053315 1.4508 34 0.0000 0.063680 1.7328 35 0.0000 0.076029 2.0688 36 0.0000 0.086434 2.3520 37 0.0000 0.094083 2.5601 38 0.0000 0.115968 3.1557 39 0.0000 0.118249 3.2177 40 0.0000 0.127094 3.4584 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.106671 1 C : 0.101886 2 C : -0.009898 3 C : -0.091545 4 C : -0.017808 5 C : -0.038607 6 C : 0.076340 7 C : -0.053523 8 H : -0.013830 9 H : 0.027099 10 H : 0.023398 11 H : 0.018102 12 H : 0.019435 13 H : 0.019112 14 H : -0.015052 15 H : 0.022724 16 H : 0.009200 17 H : 0.008985 18 H : 0.028642 19 H : -0.007989 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.174424 s : 3.174424 pz : 1.011012 p : 2.897651 px : 0.897816 py : 0.988823 dz2 : 0.002484 d : 0.034596 dxz : 0.001988 dyz : 0.007938 dx2y2 : 0.013336 dxy : 0.008850 1 C s : 2.892811 s : 2.892811 pz : 0.974124 p : 2.969806 px : 0.988395 py : 1.007287 dz2 : 0.005348 d : 0.035497 dxz : 0.006319 dyz : 0.007872 dx2y2 : 0.007818 dxy : 0.008139 2 C s : 2.990962 s : 2.990962 pz : 1.000155 p : 2.983604 px : 1.014690 py : 0.968759 dz2 : 0.008925 d : 0.035332 dxz : 0.005965 dyz : 0.004954 dx2y2 : 0.008857 dxy : 0.006632 3 C s : 3.043477 s : 3.043477 pz : 1.008463 p : 3.003531 px : 0.990434 py : 1.004634 dz2 : 0.009580 d : 0.044537 dxz : 0.007469 dyz : 0.007793 dx2y2 : 0.011117 dxy : 0.008579 4 C s : 3.150717 s : 3.150717 pz : 0.941460 p : 2.831268 px : 0.963683 py : 0.926124 dz2 : 0.005286 d : 0.035823 dxz : 0.008681 dyz : 0.004385 dx2y2 : 0.008363 dxy : 0.009109 5 C s : 3.111197 s : 3.111197 pz : 1.000764 p : 2.902411 px : 0.907110 py : 0.994537 dz2 : 0.004479 d : 0.024999 dxz : 0.004369 dyz : 0.004164 dx2y2 : 0.007304 dxy : 0.004682 6 C s : 2.958357 s : 2.958357 pz : 0.977664 p : 2.930817 px : 0.980641 py : 0.972512 dz2 : 0.006656 d : 0.034485 dxz : 0.006671 dyz : 0.005750 dx2y2 : 0.008253 dxy : 0.007154 7 C s : 3.162945 s : 3.162945 pz : 1.011512 p : 2.856978 px : 0.960013 py : 0.885453 dz2 : 0.002235 d : 0.033600 dxz : 0.005432 dyz : 0.004061 dx2y2 : 0.011014 dxy : 0.010858 8 H s : 0.990319 s : 0.990319 pz : 0.005273 p : 0.023511 px : 0.014119 py : 0.004119 9 H s : 0.951216 s : 0.951216 pz : 0.009435 p : 0.021685 px : 0.004608 py : 0.007642 10 H s : 0.955061 s : 0.955061 pz : 0.010215 p : 0.021541 px : 0.005516 py : 0.005811 11 H s : 0.959824 s : 0.959824 pz : 0.004528 p : 0.022073 px : 0.005786 py : 0.011760 12 H s : 0.958721 s : 0.958721 pz : 0.011865 p : 0.021844 px : 0.004727 py : 0.005253 13 H s : 0.959532 s : 0.959532 pz : 0.011735 p : 0.021357 px : 0.005136 py : 0.004486 14 H s : 0.991228 s : 0.991228 pz : 0.008638 p : 0.023824 px : 0.006091 py : 0.009095 15 H s : 0.952752 s : 0.952752 pz : 0.008449 p : 0.024525 px : 0.007032 py : 0.009044 16 H s : 0.966788 s : 0.966788 pz : 0.004983 p : 0.024012 px : 0.014147 py : 0.004882 17 H s : 0.968719 s : 0.968719 pz : 0.008019 p : 0.022296 px : 0.005766 py : 0.008511 18 H s : 0.948497 s : 0.948497 pz : 0.012370 p : 0.022860 px : 0.005780 py : 0.004710 19 H s : 0.985648 s : 0.985648 pz : 0.005143 p : 0.022341 px : 0.005512 py : 0.011686 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.047123 1 C : -0.045583 2 C : -0.039344 3 C : -0.043531 4 C : -0.023161 5 C : -0.069314 6 C : -0.030823 7 C : -0.050375 8 H : 0.021121 9 H : 0.037059 10 H : 0.039969 11 H : 0.027130 12 H : 0.029301 13 H : 0.037133 14 H : 0.022477 15 H : 0.023317 16 H : 0.020407 17 H : 0.026857 18 H : 0.038526 19 H : 0.025957 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.860347 s : 2.860347 pz : 0.982986 p : 3.093727 px : 1.044272 py : 1.066469 dz2 : 0.006385 d : 0.093049 dxz : 0.004059 dyz : 0.016233 dx2y2 : 0.038373 dxy : 0.027999 1 C s : 2.833731 s : 2.833731 pz : 1.044427 p : 3.119172 px : 1.032025 py : 1.042720 dz2 : 0.014902 d : 0.092681 dxz : 0.014223 dyz : 0.021191 dx2y2 : 0.022725 dxy : 0.019640 2 C s : 2.832538 s : 2.832538 pz : 1.045153 p : 3.114653 px : 1.029202 py : 1.040298 dz2 : 0.023518 d : 0.092153 dxz : 0.013333 dyz : 0.014313 dx2y2 : 0.024616 dxy : 0.016373 3 C s : 2.823875 s : 2.823875 pz : 1.044762 p : 3.107140 px : 1.033859 py : 1.028519 dz2 : 0.024312 d : 0.112516 dxz : 0.018313 dyz : 0.020078 dx2y2 : 0.029686 dxy : 0.020127 4 C s : 2.860822 s : 2.860822 pz : 1.009122 p : 3.065908 px : 1.045421 py : 1.011366 dz2 : 0.013112 d : 0.096431 dxz : 0.021715 dyz : 0.013019 dx2y2 : 0.024469 dxy : 0.024116 5 C s : 2.878032 s : 2.878032 pz : 1.037704 p : 3.120285 px : 1.045880 py : 1.036701 dz2 : 0.011039 d : 0.070997 dxz : 0.012745 dyz : 0.012546 dx2y2 : 0.020994 dxy : 0.013673 6 C s : 2.836074 s : 2.836074 pz : 1.048691 p : 3.104271 px : 1.034526 py : 1.021054 dz2 : 0.018501 d : 0.090478 dxz : 0.016014 dyz : 0.014897 dx2y2 : 0.023737 dxy : 0.017329 7 C s : 2.869280 s : 2.869280 pz : 0.989283 p : 3.090757 px : 1.038500 py : 1.062975 dz2 : 0.005834 d : 0.090337 dxz : 0.010581 dyz : 0.008665 dx2y2 : 0.034022 dxy : 0.031235 8 H s : 0.907821 s : 0.907821 pz : 0.016185 p : 0.071058 px : 0.041537 py : 0.013336 9 H s : 0.900163 s : 0.900163 pz : 0.027969 p : 0.062778 px : 0.013321 py : 0.021487 10 H s : 0.897835 s : 0.897835 pz : 0.029969 p : 0.062197 px : 0.016540 py : 0.015688 11 H s : 0.906575 s : 0.906575 pz : 0.012439 p : 0.066295 px : 0.017561 py : 0.036295 12 H s : 0.905979 s : 0.905979 pz : 0.036163 p : 0.064720 px : 0.014240 py : 0.014317 13 H s : 0.895921 s : 0.895921 pz : 0.035838 p : 0.066945 px : 0.016457 py : 0.014650 14 H s : 0.906700 s : 0.906700 pz : 0.024657 p : 0.070823 px : 0.020001 py : 0.026165 15 H s : 0.906506 s : 0.906506 pz : 0.024869 p : 0.070177 px : 0.018717 py : 0.026591 16 H s : 0.910131 s : 0.910131 pz : 0.014152 p : 0.069462 px : 0.041509 py : 0.013802 17 H s : 0.906072 s : 0.906072 pz : 0.023294 p : 0.067072 px : 0.017621 py : 0.026157 18 H s : 0.894068 s : 0.894068 pz : 0.037990 p : 0.067405 px : 0.016364 py : 0.013051 19 H s : 0.906791 s : 0.906791 pz : 0.015307 p : 0.067252 px : 0.018558 py : 0.033387 ***************************** * 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 6.1067 6.0000 -0.1067 4.0416 4.0416 0.0000 1 C 5.8981 6.0000 0.1019 3.9742 3.9742 0.0000 2 C 6.0099 6.0000 -0.0099 4.1174 4.1174 0.0000 3 C 6.0915 6.0000 -0.0915 4.0926 4.0926 0.0000 4 C 6.0178 6.0000 -0.0178 4.0529 4.0529 0.0000 5 C 6.0386 6.0000 -0.0386 3.9584 3.9584 0.0000 6 C 5.9237 6.0000 0.0763 3.9376 3.9376 0.0000 7 C 6.0535 6.0000 -0.0535 3.9967 3.9967 0.0000 8 H 1.0138 1.0000 -0.0138 0.9820 0.9820 -0.0000 9 H 0.9729 1.0000 0.0271 0.9792 0.9792 0.0000 10 H 0.9766 1.0000 0.0234 0.9778 0.9778 0.0000 11 H 0.9819 1.0000 0.0181 0.9750 0.9750 0.0000 12 H 0.9806 1.0000 0.0194 0.9830 0.9830 0.0000 13 H 0.9809 1.0000 0.0191 0.9769 0.9769 0.0000 14 H 1.0151 1.0000 -0.0151 0.9842 0.9842 -0.0000 15 H 0.9773 1.0000 0.0227 0.9916 0.9916 0.0000 16 H 0.9908 1.0000 0.0092 0.9714 0.9714 0.0000 17 H 0.9910 1.0000 0.0090 0.9834 0.9834 0.0000 18 H 0.9714 1.0000 0.0286 0.9929 0.9929 0.0000 19 H 1.0080 1.0000 -0.0080 0.9791 0.9791 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0454 B( 0-C , 7-C ) : 1.9169 B( 0-C , 8-H ) : 0.9594 B( 1-C , 2-C ) : 1.0988 B( 1-C , 9-H ) : 0.9045 B( 1-C , 10-H ) : 0.9096 B( 2-C , 3-C ) : 1.0877 B( 2-C , 11-H ) : 0.9053 B( 2-C , 12-H ) : 0.9132 B( 3-C , 4-C ) : 1.0155 B( 3-C , 6-C ) : 1.0295 B( 3-C , 13-H ) : 0.8946 B( 4-C , 5-C ) : 2.0068 B( 4-C , 14-H ) : 0.9627 B( 5-C , 15-H ) : 0.9223 B( 5-C , 16-H ) : 0.9422 B( 6-C , 7-C ) : 1.0313 B( 6-C , 17-H ) : 0.9230 B( 6-C , 18-H ) : 0.9052 B( 7-C , 19-H ) : 0.9621 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.436 sec Sum of individual times .... 2.248 sec ( 92.3%) SCF preparation .... 0.487 sec ( 20.0%) Fock matrix formation .... 1.558 sec ( 63.9%) Startup .... 0.002 sec ( 0.1% of F) Split-RI-J .... 0.480 sec ( 30.8% of F) XC integration .... 1.149 sec ( 73.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.290 sec ( 25.3% of XC) Density eval. .... 0.184 sec ( 16.0% of XC) XC-Functional eval. .... 0.043 sec ( 3.7% of XC) XC-Potential eval. .... 0.244 sec ( 21.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.028 sec ( 1.2%) Total Energy calculation .... 0.013 sec ( 0.5%) Population analysis .... 0.023 sec ( 0.9%) Orbital Transformation .... 0.022 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.077 sec ( 3.2%) SOSCF solution .... 0.041 sec ( 1.7%) Finished LeanSCF after 2.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.019507709 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.384028325512 ------------------------- -------------------- ************************************************************ * 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 ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000438974 0.000039193 -0.000022306 2 C : -0.000342180 -0.000313605 -0.000075590 3 C : -0.000019490 -0.000284460 -0.000147504 4 C : 0.000121375 0.000009209 0.000131622 5 C : 0.000466992 0.000016602 0.000157463 6 C : 0.000515148 -0.000181901 -0.000060413 7 C : 0.000013213 0.000393828 0.000021871 8 C : -0.000306960 0.000375417 0.000021546 9 H : -0.000124419 0.000015508 -0.000001082 10 H : -0.000092138 -0.000099993 0.000009285 11 H : -0.000085980 -0.000085963 -0.000049954 12 H : -0.000003196 -0.000130138 -0.000021946 13 H : -0.000014028 -0.000064516 -0.000078784 14 H : 0.000029030 -0.000006300 0.000081233 15 H : 0.000114591 0.000014260 0.000052539 16 H : 0.000131184 -0.000049711 -0.000025473 17 H : 0.000101435 -0.000019514 -0.000010437 18 H : 0.000012813 0.000135737 0.000041893 19 H : -0.000003190 0.000126415 -0.000033712 20 H : -0.000075226 0.000109932 0.000009751 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 ... 0.0012951006 RMS gradient ... 0.0001671968 MAX gradient ... 0.0005151482 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.017589513 0.000276589 -0.002403299 2 C : 0.010793810 0.015785076 0.009081190 3 C : 0.008151880 0.018728243 0.009923941 4 C : -0.003986337 -0.015642584 0.001075935 5 C : 0.008779141 0.001071977 -0.009897922 6 C : -0.024897273 0.023899621 0.024502505 7 C : -0.000904557 0.006179452 -0.008271524 8 C : -0.008801735 -0.020174545 -0.004112343 9 H : 0.018770723 0.002470429 -0.000098982 10 H : 0.004836687 -0.000047919 0.006899196 11 H : 0.000512896 0.004534393 -0.011162992 12 H : -0.004557834 -0.000302514 0.000795998 13 H : -0.005570935 0.001402527 -0.002031150 14 H : 0.004763161 -0.000064091 -0.005547684 15 H : -0.006791627 -0.014689142 -0.013665232 16 H : -0.000656517 0.001759488 0.001292335 17 H : -0.012081770 -0.001637025 -0.000549905 18 H : -0.001213918 -0.012355800 0.002045406 19 H : -0.008274382 -0.011177812 0.000676080 20 H : 0.003539072 -0.000016364 0.001448448 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0001004912 0.0000645908 0.0003522041 Norm of the Cartesian gradient ... 0.0759857357 RMS gradient ... 0.0098097163 MAX gradient ... 0.0248972727 ------- TIMINGS ------- Total SCF gradient time .... 1.144 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.034 sec ( 3.0%) RI-J Coulomb gradient .... 0.170 sec ( 14.8%) XC gradient .... 0.890 sec ( 77.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 97 Current Energy .... -311.384028326 Eh Current gradient norm .... 0.075985736 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 .... 0.955737370 Lowest eigenvalues of augmented Hessian: -0.024881399 0.015677151 0.016064395 0.021710640 0.026406730 Length of the computed step .... 0.307847272 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.014502 iter: 5 x= 0.005131 g= 111.313476 f(x)= 0.461388 iter: 10 x= -0.028031 g= 1.459769 f(x)= 0.001280 The output lambda is .... -0.028048 (13 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0304603850 Transforming coordinates: Iter 0: RMS(Cart)= 0.0975082561 RMS(Int)= 1.1004435192 Iter 5: RMS(Cart)= 0.0000000240 RMS(Int)= 0.0000000194 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0105496856 0.0001000000 NO MAX gradient 0.0499473203 0.0003000000 NO RMS step 0.0304603850 0.0020000000 NO MAX step 0.0765917331 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0377 Max(Angles) 3.30 Max(Dihed) 4.39 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4738 -0.021416 0.0229 1.4967 2. B(C 2,C 1) 1.5066 -0.026936 0.0315 1.5381 3. B(C 3,C 2) 1.4885 -0.029078 0.0330 1.5214 4. B(C 4,C 3) 1.4696 -0.035204 0.0377 1.5073 5. B(C 5,C 4) 1.3087 -0.049947 0.0304 1.3391 6. B(C 6,C 3) 1.5342 -0.016982 0.0229 1.5572 7. B(C 7,C 0) 1.3244 -0.031055 0.0203 1.3447 8. B(C 7,C 6) 1.4844 -0.020265 0.0239 1.5083 9. B(H 8,C 0) 1.0784 -0.018576 0.0243 1.1028 10. B(H 9,C 1) 1.1219 0.004363 -0.0066 1.1152 11. B(H 10,C 1) 1.1260 0.007439 -0.0115 1.1146 12. B(H 11,C 2) 1.1075 -0.001250 0.0018 1.1094 13. B(H 12,C 2) 1.1133 0.001319 -0.0019 1.1114 14. B(H 13,C 3) 1.1050 -0.006659 0.0096 1.1146 15. B(H 14,C 4) 1.0750 -0.020992 0.0272 1.1022 16. B(H 15,C 5) 1.0971 -0.001708 0.0024 1.0995 17. B(H 16,C 5) 1.0843 -0.012125 0.0162 1.1005 18. B(H 17,C 6) 1.0975 -0.007423 0.0104 1.1079 19. B(H 18,C 6) 1.1053 -0.004400 0.0063 1.1117 20. B(H 19,C 7) 1.1005 -0.001408 0.0020 1.1025 21. A(C 7,C 0,H 8) 117.07 -0.006902 0.83 117.91 22. A(C 1,C 0,H 8) 118.06 0.000492 -0.25 117.81 23. A(C 1,C 0,C 7) 124.87 0.006410 -0.59 124.29 24. A(H 9,C 1,H 10) 110.03 0.006855 -2.24 107.78 25. A(C 0,C 1,H 9) 109.83 0.002422 -0.50 109.32 26. A(C 0,C 1,H 10) 107.09 -0.003123 0.86 107.95 27. A(C 0,C 1,C 2) 112.80 0.001083 0.27 113.07 28. A(C 2,C 1,H 9) 108.78 -0.003848 0.72 109.50 29. A(C 2,C 1,H 10) 108.28 -0.003146 0.82 109.10 30. A(C 1,C 2,H 12) 107.40 -0.001567 0.59 107.98 31. A(C 3,C 2,H 12) 110.45 0.004454 -0.95 109.49 32. A(H 11,C 2,H 12) 108.20 0.000955 -0.95 107.25 33. A(C 3,C 2,H 11) 114.03 0.003790 -0.78 113.25 34. A(C 1,C 2,C 3) 109.09 -0.006578 1.45 110.54 35. A(C 1,C 2,H 11) 107.43 -0.001475 0.77 108.20 36. A(C 2,C 3,C 4) 114.40 -0.007469 1.97 116.37 37. A(C 4,C 3,C 6) 107.45 -0.001442 1.31 108.76 38. A(C 6,C 3,H 13) 109.58 0.005064 -1.88 107.70 39. A(C 4,C 3,H 13) 108.53 -0.000129 -0.69 107.84 40. A(C 2,C 3,H 13) 110.58 0.004810 -1.81 108.77 41. A(C 2,C 3,C 6) 106.17 -0.000501 1.07 107.24 42. A(C 5,C 4,H 14) 119.39 0.009531 -1.13 118.27 43. A(C 3,C 4,H 14) 118.65 0.015289 -2.14 116.51 44. A(C 3,C 4,C 5) 121.96 -0.024820 3.26 125.22 45. A(H 15,C 5,H 16) 115.44 0.000144 -0.03 115.42 46. A(C 4,C 5,H 16) 122.88 0.002785 -0.40 122.48 47. A(C 4,C 5,H 15) 121.68 -0.002929 0.42 122.10 48. A(C 7,C 6,H 17) 113.48 0.003487 -1.01 112.47 49. A(C 3,C 6,H 17) 106.82 -0.005854 1.50 108.32 50. A(H 17,C 6,H 18) 112.89 0.013487 -3.30 109.59 51. A(C 3,C 6,C 7) 110.46 -0.000528 0.94 111.40 52. A(C 7,C 6,H 18) 107.88 -0.008052 1.07 108.95 53. A(C 3,C 6,H 18) 104.99 -0.003018 1.00 105.99 54. A(C 6,C 7,H 19) 118.12 0.000418 -0.24 117.89 55. A(C 0,C 7,C 6) 119.41 -0.007623 1.44 120.85 56. A(C 0,C 7,H 19) 122.47 0.007204 -1.20 121.27 57. D(H 9,C 1,C 0,H 8) -66.04 -0.001869 0.39 -65.65 58. D(C 2,C 1,C 0,H 8) 172.43 0.000591 -0.35 172.08 59. D(C 2,C 1,C 0,C 7) -7.57 0.000179 -0.76 -8.33 60. D(H 10,C 1,C 0,C 7) -126.59 0.005458 -2.48 -129.07 61. D(H 9,C 1,C 0,C 7) 113.96 -0.002281 -0.02 113.94 62. D(C 3,C 2,C 1,H 9) -80.21 0.001497 -0.96 -81.17 63. D(C 3,C 2,C 1,H 10) 160.23 -0.002717 0.85 161.08 64. D(C 3,C 2,C 1,C 0) 41.90 0.002568 -0.92 40.99 65. D(H 11,C 2,C 1,H 9) 43.87 0.001169 -0.55 43.32 66. D(H 11,C 2,C 1,C 0) 165.99 0.002240 -0.50 165.48 67. D(H 11,C 2,C 1,H 10) -75.68 -0.003045 1.26 -74.42 68. D(C 4,C 3,C 2,H 12) -67.98 -0.001231 0.92 -67.07 69. D(C 4,C 3,C 2,C 1) 174.19 0.002034 -0.11 174.08 70. D(C 6,C 3,C 2,C 1) -67.49 -0.004374 3.36 -64.13 71. D(C 4,C 3,C 2,H 11) 54.10 0.006133 -1.62 52.48 72. D(C 6,C 3,C 2,H 12) 50.33 -0.007639 4.39 54.72 73. D(C 6,C 3,C 2,H 11) 172.42 -0.000275 1.86 174.27 74. D(H 14,C 4,C 3,C 6) 60.00 0.003247 -1.60 58.40 75. D(H 14,C 4,C 3,C 2) 177.59 -0.002771 1.79 179.37 76. D(C 5,C 4,C 3,H 13) 121.58 -0.002310 1.02 122.60 77. D(C 5,C 4,C 3,C 6) -120.00 0.002822 -0.86 -120.86 78. D(C 5,C 4,C 3,C 2) -2.41 -0.003196 2.53 0.11 79. D(H 16,C 5,C 4,H 14) -0.00 0.000285 0.02 0.01 80. D(H 16,C 5,C 4,C 3) -180.00 0.000713 -0.73 -180.73 81. D(H 15,C 5,C 4,H 14) 180.00 0.000028 0.20 180.20 82. D(H 15,C 5,C 4,C 3) 0.00 0.000455 -0.55 -0.55 83. D(H 17,C 6,C 3,C 2) -176.79 0.008039 -3.92 -180.71 84. D(C 7,C 6,C 3,H 13) -60.09 -0.000246 -1.69 -61.78 85. D(C 7,C 6,C 3,C 4) -177.82 -0.002019 -0.59 -178.41 86. D(H 17,C 6,C 3,C 4) -53.97 -0.001866 -0.27 -54.24 87. D(C 7,C 6,C 3,C 2) 59.36 0.007886 -4.24 55.13 88. D(H 17,C 6,C 3,H 13) 63.76 -0.000093 -1.37 62.39 89. D(H 19,C 7,C 6,H 17) 33.83 0.002555 0.32 34.15 90. D(H 19,C 7,C 6,C 3) 153.75 -0.002974 2.23 155.98 91. D(C 0,C 7,C 6,H 18) 87.97 -0.009377 4.31 92.29 92. D(C 0,C 7,C 6,H 17) -146.17 0.004475 0.12 -146.05 93. D(C 0,C 7,C 6,C 3) -26.25 -0.001054 2.03 -24.22 94. D(H 19,C 7,C 0,H 8) -0.00 0.000841 -0.47 -0.47 95. D(H 19,C 7,C 0,C 1) 180.00 0.001250 -0.06 179.94 96. D(C 6,C 7,C 0,H 8) 180.00 -0.001165 -0.26 179.74 97. D(C 6,C 7,C 0,C 1) -0.00 -0.000757 0.15 0.15 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.737 %) Internal coordinates : 0.000 s ( 1.074 %) B/P matrices and projection : 0.001 s (27.563 %) Hessian update/contruction : 0.000 s ( 9.546 %) Making the step : 0.001 s (45.457 %) Converting the step to Cartesian: 0.000 s ( 2.977 %) Storing new data : 0.000 s ( 0.890 %) Checking convergence : 0.000 s ( 0.767 %) Final printing : 0.000 s (10.988 %) Total time : 0.003 s Time for energy+gradient : 6.465 s Time for complete geometry iter : 7.051 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.270594 0.343840 -0.122351 C -1.671942 -1.013010 -0.323670 C -0.144673 -0.976684 -0.502181 C 0.482080 0.018068 0.463536 C 1.988439 0.058852 0.496964 C 2.798368 -0.701968 -0.250235 C -0.047285 1.430238 0.076047 C -1.555118 1.467308 0.062689 H -3.370329 0.425749 -0.119126 H -1.929938 -1.662881 0.545167 H -2.134753 -1.461089 -1.233217 H 0.243194 -2.008822 -0.380062 H 0.071405 -0.665413 -1.546970 H 0.123342 -0.207500 1.494401 H 2.445697 0.785737 1.187841 H 2.410062 -1.444550 -0.962034 H 3.895031 -0.626407 -0.197645 H 0.387887 2.170024 0.776546 H 0.327476 1.625611 -0.952144 H -2.048351 2.442898 0.205763 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.290801 0.649763 -0.231210 1 C 6.0000 0 12.011 -3.159513 -1.914311 -0.611648 2 C 6.0000 0 12.011 -0.273393 -1.845665 -0.948985 3 C 6.0000 0 12.011 0.910999 0.034143 0.875956 4 C 6.0000 0 12.011 3.757606 0.111214 0.939126 5 C 6.0000 0 12.011 5.288148 -1.326527 -0.472875 6 C 6.0000 0 12.011 -0.089356 2.702759 0.143707 7 C 6.0000 0 12.011 -2.938748 2.772811 0.118466 8 H 1.0000 0 1.008 -6.368998 0.804550 -0.225116 9 H 1.0000 0 1.008 -3.647054 -3.142390 1.030216 10 H 1.0000 0 1.008 -4.034099 -2.761058 -2.330443 11 H 1.0000 0 1.008 0.459571 -3.796123 -0.718213 12 H 1.0000 0 1.008 0.134936 -1.257449 -2.923349 13 H 1.0000 0 1.008 0.233083 -0.392119 2.824009 14 H 1.0000 0 1.008 4.621698 1.484828 2.244694 15 H 1.0000 0 1.008 4.554357 -2.729804 -1.817981 16 H 1.0000 0 1.008 7.360543 -1.183737 -0.373495 17 H 1.0000 0 1.008 0.733001 4.100751 1.467460 18 H 1.0000 0 1.008 0.618841 3.071959 -1.799291 19 H 1.0000 0 1.008 -3.870822 4.616408 0.388836 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.496648050240 0.00000000 0.00000000 C 2 1 0 1.538095067605 113.04038448 0.00000000 C 3 2 1 1.521499357995 110.53675248 40.97308019 C 4 3 2 1.507282158296 116.32397160 174.07450087 C 5 4 3 1.339080227869 125.22020078 0.12071371 C 4 3 2 1.557113296062 107.15435648 295.89264243 C 1 2 3 1.344740384055 124.27086741 351.68000653 H 1 2 3 1.102785235589 117.81504678 172.09700640 H 2 1 3 1.115245380972 109.32704449 122.25332159 H 2 1 3 1.114560222852 107.94764511 239.24295580 H 3 2 1 1.109352769787 108.20535509 165.48375621 H 3 2 1 1.111378429691 107.98547937 281.23573890 H 4 3 2 1.114565438090 108.79280384 52.08736299 H 5 4 3 1.102160267461 116.51084335 179.38408948 H 6 5 4 1.099485355170 122.09768139 359.45240831 H 6 5 4 1.100521167306 122.48271581 179.26796376 H 7 4 3 1.107861744933 108.34353818 179.29865618 H 7 4 3 1.111661925556 105.95877983 296.81125199 H 8 1 2 1.102507803189 121.27242424 179.95638952 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.828254933822 0.00000000 0.00000000 C 2 1 0 2.906578445708 113.04038448 0.00000000 C 3 2 1 2.875217099548 110.53675248 40.97308019 C 4 3 2 2.848350485725 116.32397160 174.07450087 C 5 4 3 2.530494902020 125.22020078 0.12071371 C 4 3 2 2.942517689045 107.15435648 295.89264243 C 1 2 3 2.541191047088 124.27086741 351.68000653 H 1 2 3 2.083962079795 117.81504678 172.09700640 H 2 1 3 2.107508342158 109.32704449 122.25332159 H 2 1 3 2.106213580952 107.94764511 239.24295580 H 3 2 1 2.096372920804 108.20535509 165.48375621 H 3 2 1 2.100200863264 107.98547937 281.23573890 H 4 3 2 2.106223436323 108.79280384 52.08736299 H 5 4 3 2.082781061190 116.51084335 179.38408948 H 6 5 4 2.077726209529 122.09768139 359.45240831 H 6 5 4 2.079683610791 122.48271581 179.26796376 H 7 4 3 2.093555292172 108.34353818 179.29865618 H 7 4 3 2.100736592808 105.95877983 296.81125199 H 8 1 2 2.083437808538 121.27242424 179.95638952 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 172 Number of shells ... 84 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 3570 Shell pairs after pre-screening ... 3396 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8831 la=0 lb=0: 1125 shell pairs la=1 lb=0: 1274 shell pairs la=1 lb=1: 388 shell pairs la=2 lb=0: 364 shell pairs la=2 lb=1: 211 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.89 MB left = 4088.11 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 361.693734997641 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.706e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86230 Total number of batches ... 1357 Average number of points per batch ... 63 Average number of grid points per atom ... 4312 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -311.3752287998377710 0.00e+00 1.66e-03 1.46e-02 1.71e-02 0.700 0.2 2 -311.3765441388551949 -1.32e-03 1.44e-03 1.27e-02 1.31e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -311.3774962823522969 -9.52e-04 1.08e-03 8.90e-03 9.40e-03 0.700 0.2 4 -311.3781566747354077 -6.60e-04 2.61e-03 2.17e-02 6.64e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -311.3797105734207094 -1.55e-03 1.26e-04 8.44e-04 6.49e-04 0.2 *** Restarting incremental Fock matrix formation *** 6 -311.3797137723474293 -3.20e-06 9.82e-05 7.63e-04 9.82e-05 0.4 7 -311.3797128636265938 9.09e-07 6.27e-05 4.31e-04 1.92e-04 0.2 8 -311.3797145008930443 -1.64e-06 3.32e-05 3.82e-04 1.02e-04 0.1 9 -311.3797142167108518 2.84e-07 2.33e-05 2.63e-04 2.08e-04 0.1 10 -311.3797145667966220 -3.50e-07 4.81e-06 3.57e-05 5.83e-06 0.1 11 -311.3797145656660064 1.13e-09 3.12e-06 3.19e-05 1.56e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.37971456737245 Eh -8473.07280 eV Components: Nuclear Repulsion : 361.69373499764134 Eh 9842.18690 eV Electronic Energy : -673.07344956501379 Eh -18315.25969 eV One Electron Energy: -1135.26787261021468 Eh -30892.20934 eV Two Electron Energy: 462.19442304520089 Eh 12576.94965 eV Virial components: Potential Energy : -619.00483026077006 Eh -16843.97776 eV Kinetic Energy : 307.62511569339762 Eh 8370.90497 eV Virial Ratio : 2.01220511161942 DFT components: N(Alpha) : 29.999959503876 electrons N(Beta) : 29.999959503876 electrons N(Total) : 59.999919007752 electrons E(X) : -45.352512062702 Eh E(C) : -1.969917573673 Eh E(XC) : -47.322429636375 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1306e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1869e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1153e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.4941e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5613e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.7068e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018953379 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.398667946823 ------------------------- -------------------- ************************************************************ * 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 : -0.000435701 0.000040958 -0.000021751 2 C : -0.000325837 -0.000313931 -0.000073291 3 C : -0.000043827 -0.000301397 -0.000145751 4 C : 0.000126999 0.000009546 0.000133449 5 C : 0.000454782 0.000011277 0.000154206 6 C : 0.000513527 -0.000165615 -0.000058111 7 C : 0.000018668 0.000398890 0.000027785 8 C : -0.000291854 0.000376385 0.000022887 9 H : -0.000119922 0.000016571 -0.000001312 10 H : -0.000088921 -0.000097544 0.000009686 11 H : -0.000081084 -0.000082900 -0.000047632 12 H : -0.000011203 -0.000132355 -0.000022876 13 H : -0.000017755 -0.000069445 -0.000085125 14 H : 0.000033265 -0.000008175 0.000081683 15 H : 0.000111241 0.000012466 0.000051145 16 H : 0.000126463 -0.000045760 -0.000027048 17 H : 0.000090374 -0.000017680 -0.000010837 18 H : 0.000011315 0.000132304 0.000040342 19 H : 0.000001151 0.000129527 -0.000036528 20 H : -0.000071681 0.000106879 0.000009079 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 ... 0.0012828974 RMS gradient ... 0.0001656213 MAX gradient ... 0.0005135267 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.008520326 -0.006085154 -0.002656856 2 C : -0.001787640 0.000552092 0.003208625 3 C : 0.006696000 0.006096849 0.001703192 4 C : -0.004109718 -0.010376426 0.002647394 5 C : 0.002836090 0.005400295 0.000594110 6 C : -0.005812979 0.003378242 0.004325447 7 C : 0.001208717 0.009496674 -0.005715417 8 C : -0.007440094 -0.000656593 -0.000614697 9 H : 0.001391600 0.002128059 0.000041508 10 H : 0.002638320 0.001041496 0.002300742 11 H : 0.000574427 0.003674794 -0.003836846 12 H : -0.003113231 -0.000981629 -0.000484454 13 H : -0.003261300 0.000355719 -0.000264415 14 H : 0.000697977 -0.000749308 -0.000956776 15 H : 0.001136338 -0.002181938 -0.002117059 16 H : 0.001161467 0.001050968 0.000796813 17 H : -0.000461672 -0.001434984 -0.001323684 18 H : 0.001143957 -0.004684656 0.002480612 19 H : -0.003626862 -0.006583835 -0.001214668 20 H : 0.001608279 0.000559332 0.001086428 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0004523335 0.0001861942 0.0001479860 Norm of the Cartesian gradient ... 0.0284616728 RMS gradient ... 0.0036743862 MAX gradient ... 0.0103764260 ------- TIMINGS ------- Total SCF gradient time .... 0.917 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.039 sec ( 4.3%) RI-J Coulomb gradient .... 0.222 sec ( 24.2%) XC gradient .... 0.617 sec ( 67.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 97 Current Energy .... -311.398667947 Eh Current gradient norm .... 0.028461673 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 .... 0.975118321 Lowest eigenvalues of augmented Hessian: -0.003469952 0.015726747 0.016061154 0.021640591 0.026373002 Length of the computed step .... 0.227341689 The final length of the internal step .... 0.227341689 Converting the step to Cartesian space: Initial RMS(Int)= 0.0230830513 Transforming coordinates: Iter 0: RMS(Cart)= 0.0481186931 RMS(Int)= 0.8969928898 Iter 5: RMS(Cart)= 0.0000000380 RMS(Int)= 0.0000000320 done Storing new coordinates .... done The predicted energy change is .... -0.001824647 Previously predicted energy change .... -0.013556675 Actually observed energy change .... -0.014639621 Ratio of predicted to observed change .... 1.079882911 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0146396213 0.0000050000 NO RMS gradient 0.0024082104 0.0001000000 NO MAX gradient 0.0075325368 0.0003000000 NO RMS step 0.0230830513 0.0020000000 NO MAX step 0.0833802232 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0099 Max(Angles) 2.57 Max(Dihed) 4.78 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) 1.4966 -0.006073 0.0087 1.5054 2. B(C 2,C 1) 1.5381 -0.004273 0.0065 1.5446 3. B(C 3,C 2) 1.5215 -0.005351 0.0099 1.5314 4. B(C 4,C 3) 1.5073 -0.000924 0.0028 1.5100 5. B(C 5,C 4) 1.3391 -0.006918 0.0069 1.3460 6. B(C 6,C 3) 1.5571 0.000193 0.0009 1.5580 7. B(C 7,C 0) 1.3447 -0.004793 0.0051 1.3498 8. B(C 7,C 6) 1.5083 -0.001341 0.0043 1.5126 9. B(H 8,C 0) 1.1028 -0.001230 0.0030 1.1058 10. B(H 9,C 1) 1.1152 0.000578 -0.0014 1.1138 11. B(H 10,C 1) 1.1146 0.001412 -0.0033 1.1112 12. B(H 11,C 2) 1.1094 -0.000226 0.0005 1.1099 13. B(H 12,C 2) 1.1114 -0.000291 0.0005 1.1119 14. B(H 13,C 3) 1.1146 -0.000958 0.0022 1.1167 15. B(H 14,C 4) 1.1022 -0.002293 0.0050 1.1071 16. B(H 15,C 5) 1.0995 -0.001637 0.0032 1.1027 17. B(H 16,C 5) 1.1005 -0.000622 0.0017 1.1022 18. B(H 17,C 6) 1.1079 -0.001114 0.0025 1.1103 19. B(H 18,C 6) 1.1117 -0.001249 0.0026 1.1143 20. B(H 19,C 7) 1.1025 -0.000083 0.0002 1.1027 21. A(C 7,C 0,H 8) 117.91 -0.003685 0.67 118.59 22. A(C 1,C 0,H 8) 117.82 0.000918 -0.28 117.53 23. A(C 1,C 0,C 7) 124.27 0.002767 -0.39 123.88 24. A(H 9,C 1,H 10) 107.78 0.003514 -1.71 106.08 25. A(C 0,C 1,H 9) 109.33 0.001545 -0.24 109.09 26. A(C 0,C 1,H 10) 107.95 -0.002690 0.90 108.85 27. A(C 0,C 1,C 2) 113.04 0.000529 0.00 113.04 28. A(C 2,C 1,H 9) 109.50 -0.001920 0.53 110.03 29. A(C 2,C 1,H 10) 109.09 -0.000809 0.44 109.54 30. A(C 1,C 2,H 12) 107.99 -0.002362 0.79 108.77 31. A(C 3,C 2,H 12) 109.48 0.002183 -0.58 108.90 32. A(H 11,C 2,H 12) 107.22 0.000562 -0.53 106.69 33. A(C 3,C 2,H 11) 113.23 0.002122 -1.03 112.20 34. A(C 1,C 2,C 3) 110.54 -0.000957 0.67 111.21 35. A(C 1,C 2,H 11) 108.21 -0.001751 0.80 109.00 36. A(C 2,C 3,C 4) 116.32 0.002198 -0.67 115.65 37. A(C 4,C 3,C 6) 108.71 -0.002288 1.18 109.89 38. A(C 6,C 3,H 13) 107.72 0.002118 -0.90 106.81 39. A(C 4,C 3,H 13) 107.86 -0.000925 -0.28 107.57 40. A(C 2,C 3,H 13) 108.79 0.000803 -0.68 108.11 41. A(C 2,C 3,C 6) 107.15 -0.001814 1.37 108.52 42. A(C 5,C 4,H 14) 118.27 0.000286 -0.02 118.25 43. A(C 3,C 4,H 14) 116.51 0.005061 -1.06 115.45 44. A(C 3,C 4,C 5) 125.22 -0.005344 1.07 126.29 45. A(H 15,C 5,H 16) 115.42 -0.001753 0.40 115.82 46. A(C 4,C 5,H 16) 122.48 0.002209 -0.47 122.01 47. A(C 4,C 5,H 15) 122.10 -0.000456 0.07 122.17 48. A(C 7,C 6,H 17) 112.45 0.001509 -0.94 111.51 49. A(C 3,C 6,H 17) 108.34 -0.003549 1.19 109.54 50. A(H 17,C 6,H 18) 109.58 0.007533 -2.57 107.00 51. A(C 3,C 6,C 7) 111.37 0.000999 0.51 111.88 52. A(C 7,C 6,H 18) 108.93 -0.003954 0.83 109.77 53. A(C 3,C 6,H 18) 105.96 -0.002584 1.14 107.10 54. A(C 6,C 7,H 19) 117.89 0.000030 -0.18 117.71 55. A(C 0,C 7,C 6) 120.83 -0.003754 1.11 121.94 56. A(C 0,C 7,H 19) 121.27 0.003728 -0.93 120.34 57. D(H 9,C 1,C 0,H 8) -65.65 -0.000722 -0.27 -65.92 58. D(C 2,C 1,C 0,H 8) 172.10 0.000263 -0.77 171.32 59. D(C 2,C 1,C 0,C 7) -8.32 0.000257 -1.03 -9.35 60. D(H 10,C 1,C 0,C 7) -129.08 0.002790 -2.17 -131.25 61. D(H 9,C 1,C 0,C 7) 113.93 -0.000728 -0.52 113.41 62. D(C 3,C 2,C 1,H 9) -81.18 0.000672 -0.15 -81.33 63. D(C 3,C 2,C 1,H 10) 161.08 -0.001993 1.34 162.42 64. D(C 3,C 2,C 1,C 0) 40.97 0.001627 -0.08 40.89 65. D(H 11,C 2,C 1,H 9) 43.33 0.001512 -0.49 42.84 66. D(H 11,C 2,C 1,C 0) 165.48 0.002467 -0.42 165.07 67. D(H 11,C 2,C 1,H 10) -74.41 -0.001153 1.01 -73.41 68. D(C 4,C 3,C 2,H 12) -67.09 -0.000267 0.91 -66.18 69. D(C 4,C 3,C 2,C 1) 174.07 0.001863 -0.11 173.96 70. D(C 6,C 3,C 2,C 1) -64.11 -0.001046 1.94 -62.16 71. D(C 4,C 3,C 2,H 11) 52.48 0.003341 -0.94 51.55 72. D(C 6,C 3,C 2,H 12) 54.73 -0.003175 2.97 57.69 73. D(C 6,C 3,C 2,H 11) 174.30 0.000432 1.12 175.42 74. D(H 14,C 4,C 3,C 6) 58.39 0.001187 -0.59 57.80 75. D(H 14,C 4,C 3,C 2) 179.38 -0.001459 1.58 180.97 76. D(C 5,C 4,C 3,H 13) 122.60 0.000066 0.41 123.01 77. D(C 5,C 4,C 3,C 6) -120.87 0.000857 -0.16 -121.04 78. D(C 5,C 4,C 3,C 2) 0.12 -0.001789 2.01 2.13 79. D(H 16,C 5,C 4,H 14) 0.02 -0.000143 0.19 0.21 80. D(H 16,C 5,C 4,C 3) 179.27 0.000223 -0.24 179.03 81. D(H 15,C 5,C 4,H 14) -179.80 -0.000068 0.08 -179.72 82. D(H 15,C 5,C 4,C 3) -0.55 0.000298 -0.35 -0.90 83. D(H 17,C 6,C 3,C 2) 179.30 0.001970 -3.62 175.68 84. D(C 7,C 6,C 3,H 13) -61.78 0.000796 -3.06 -64.84 85. D(C 7,C 6,C 3,C 4) -178.40 0.001952 -2.89 -181.29 86. D(H 17,C 6,C 3,C 4) -54.22 0.002048 -2.95 -57.17 87. D(C 7,C 6,C 3,C 2) 55.12 0.001874 -3.56 51.56 88. D(H 17,C 6,C 3,H 13) 62.39 0.000892 -3.11 59.28 89. D(H 19,C 7,C 6,H 17) 34.17 0.001198 1.27 35.44 90. D(H 19,C 7,C 6,C 3) 155.99 -0.001599 2.53 158.52 91. D(C 0,C 7,C 6,H 18) 92.30 -0.005406 4.78 97.08 92. D(C 0,C 7,C 6,H 17) -146.03 0.002369 1.41 -144.62 93. D(C 0,C 7,C 6,C 3) -24.21 -0.000427 2.67 -21.54 94. D(H 19,C 7,C 0,H 8) -0.46 0.000656 -0.51 -0.97 95. D(H 19,C 7,C 0,C 1) 179.96 0.000644 -0.26 179.70 96. D(C 6,C 7,C 0,H 8) 179.75 -0.000547 -0.66 179.09 97. D(C 6,C 7,C 0,C 1) 0.16 -0.000559 -0.41 -0.24 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.441 %) Internal coordinates : 0.000 s ( 1.053 %) B/P matrices and projection : 0.002 s (58.305 %) Hessian update/contruction : 0.000 s (11.808 %) Making the step : 0.001 s (16.512 %) Converting the step to Cartesian: 0.000 s ( 2.229 %) Storing new data : 0.000 s ( 0.955 %) Checking convergence : 0.000 s ( 0.784 %) Final printing : 0.000 s ( 7.839 %) Total time : 0.004 s Time for energy+gradient : 6.104 s Time for complete geometry iter : 6.665 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.287109 0.348324 -0.144100 C -1.685127 -1.020408 -0.319675 C -0.150400 -0.986964 -0.490021 C 0.490124 0.028207 0.461011 C 1.999994 0.042477 0.478853 C 2.812902 -0.714752 -0.281025 C -0.049890 1.445263 0.104937 C -1.561227 1.470604 0.046192 H -3.389875 0.428077 -0.162597 H -1.958534 -1.653757 0.554830 H -2.146959 -1.504668 -1.206830 H 0.252791 -2.010538 -0.343345 H 0.086895 -0.698181 -1.537220 H 0.142999 -0.199076 1.497816 H 2.460714 0.765835 1.178990 H 2.423662 -1.451994 -1.002727 H 3.910581 -0.635200 -0.220955 H 0.341356 2.186939 0.832711 H 0.370010 1.714298 -0.891550 H -2.062908 2.445515 0.164025 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.322010 0.658238 -0.272310 1 C 6.0000 0 12.011 -3.184429 -1.928291 -0.604097 2 C 6.0000 0 12.011 -0.284215 -1.865091 -0.926005 3 C 6.0000 0 12.011 0.926200 0.053303 0.871185 4 C 6.0000 0 12.011 3.779441 0.080269 0.904900 5 C 6.0000 0 12.011 5.315614 -1.350686 -0.531061 6 C 6.0000 0 12.011 -0.094278 2.731151 0.198302 7 C 6.0000 0 12.011 -2.950292 2.779039 0.087291 8 H 1.0000 0 1.008 -6.405934 0.808947 -0.307264 9 H 1.0000 0 1.008 -3.701092 -3.125148 1.048476 10 H 1.0000 0 1.008 -4.057165 -2.843410 -2.280578 11 H 1.0000 0 1.008 0.477705 -3.799366 -0.648828 12 H 1.0000 0 1.008 0.164209 -1.319372 -2.904925 13 H 1.0000 0 1.008 0.270228 -0.376199 2.830462 14 H 1.0000 0 1.008 4.650076 1.447219 2.227968 15 H 1.0000 0 1.008 4.580058 -2.743871 -1.894879 16 H 1.0000 0 1.008 7.389927 -1.200354 -0.417545 17 H 1.0000 0 1.008 0.645069 4.132715 1.573595 18 H 1.0000 0 1.008 0.699218 3.239554 -1.684785 19 H 1.0000 0 1.008 -3.898330 4.621355 0.309963 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505534993895 0.00000000 0.00000000 C 2 1 0 1.544514306574 112.98490166 0.00000000 C 3 2 1 1.531438241961 111.19002055 40.88075845 C 4 3 2 1.510042893574 115.58209331 173.99663845 C 5 4 3 1.345967300636 126.29207344 2.09676561 C 4 3 2 1.557707227123 108.42613458 297.89222502 C 1 2 3 1.350047564355 123.86269611 350.65338681 H 1 2 3 1.105799897300 117.53988954 171.33748832 H 2 1 3 1.113840189092 109.10142003 122.74934076 H 2 1 3 1.111234003845 108.85134717 238.08937508 H 3 2 1 1.109856397231 109.05250027 165.07789997 H 3 2 1 1.111904233178 108.75717099 281.01253261 H 4 3 2 1.116744483228 108.15763848 53.39320133 H 5 4 3 1.107114774318 115.45127575 180.94067701 H 6 5 4 1.102672294391 122.17153769 359.09781042 H 6 5 4 1.102196386398 122.01279382 179.02783240 H 7 4 3 1.110320221503 109.61391523 175.66070965 H 7 4 3 1.114307877338 107.06288650 291.36626352 H 8 1 2 1.102732847290 120.35679676 179.73474079 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.845048823497 0.00000000 0.00000000 C 2 1 0 2.918709049348 112.98490166 0.00000000 C 3 2 1 2.893998868320 111.19002055 40.88075845 C 4 3 2 2.853567519330 115.58209331 173.99663845 C 5 4 3 2.543509583415 126.29207344 2.09676561 C 4 3 2 2.943640056092 108.42613458 297.89222502 C 1 2 3 2.551220164399 123.86269611 350.65338681 H 1 2 3 2.089658964816 117.53988954 171.33748832 H 2 1 3 2.104852914339 109.10142003 122.74934076 H 2 1 3 2.099927937968 108.85134717 238.08937508 H 3 2 1 2.097324638747 109.05250027 165.07789997 H 3 2 1 2.101194487854 108.75717099 281.01253261 H 4 3 2 2.110341234868 108.15763848 53.39320133 H 5 4 3 2.092143722279 115.45127575 180.94067701 H 6 5 4 2.083748651861 122.17153769 359.09781042 H 6 5 4 2.082849316091 122.01279382 179.02783240 H 7 4 3 2.098201139595 109.61391523 175.66070965 H 7 4 3 2.105736717040 107.06288650 291.36626352 H 8 1 2 2.083863080257 120.35679676 179.73474079 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 172 Number of shells ... 84 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 3570 Shell pairs after pre-screening ... 3389 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8800 la=0 lb=0: 1124 shell pairs la=1 lb=0: 1272 shell pairs la=1 lb=1: 385 shell pairs la=2 lb=0: 364 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.88 MB left = 4088.12 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 359.876808815431 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.928e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86263 Total number of batches ... 1358 Average number of points per batch ... 63 Average number of grid points per atom ... 4313 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: 22.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 10.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -311.3805569479463884 0.00e+00 7.03e-04 4.72e-03 1.27e-02 0.700 0.1 2 -311.3810199833560546 -4.63e-04 6.32e-04 4.33e-03 9.81e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -311.3813740530717951 -3.54e-04 4.83e-04 3.30e-03 7.11e-03 0.700 0.1 4 -311.3816246049163965 -2.51e-04 1.18e-03 7.96e-03 5.05e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -311.3822123710142478 -5.88e-04 4.42e-05 2.00e-04 1.14e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -311.3822127769466306 -4.06e-07 4.03e-05 1.78e-04 6.57e-05 0.2 7 -311.3822127973666056 -2.04e-08 1.84e-05 1.14e-04 4.24e-05 0.1 8 -311.3822129258594487 -1.28e-07 7.66e-06 4.25e-05 1.08e-05 0.1 9 -311.3822129232544285 2.61e-09 3.99e-06 4.39e-05 2.44e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.38221293026993 Eh -8473.14078 eV Components: Nuclear Repulsion : 359.87680881543145 Eh 9792.74582 eV Electronic Energy : -671.25902174570138 Eh -18265.88660 eV One Electron Energy: -1131.66190766488876 Eh -30794.08605 eV Two Electron Energy: 460.40288591918738 Eh 12528.19945 eV Virial components: Potential Energy : -618.88713886669245 Eh -16840.77522 eV Kinetic Energy : 307.50492593642252 Eh 8367.63444 eV Virial Ratio : 2.01260886140942 DFT components: N(Alpha) : 29.999956233565 electrons N(Beta) : 29.999956233565 electrons N(Total) : 59.999912467130 electrons E(X) : -45.325106146322 Eh E(C) : -1.967366325814 Eh E(XC) : -47.292472472135 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.6050e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3883e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.9898e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1360e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4371e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.1809e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018821535 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.401034465547 ------------------------- -------------------- ************************************************************ * 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 : -0.000438496 0.000040585 -0.000027368 2 C : -0.000325280 -0.000315621 -0.000071527 3 C : -0.000044264 -0.000308279 -0.000139457 4 C : 0.000130235 0.000011690 0.000136332 5 C : 0.000451325 0.000005195 0.000148905 6 C : 0.000507589 -0.000164254 -0.000065213 7 C : 0.000020195 0.000406212 0.000039017 8 C : -0.000289430 0.000377186 0.000019436 9 H : -0.000118259 0.000016487 -0.000003601 10 H : -0.000089062 -0.000097055 0.000010345 11 H : -0.000079623 -0.000082550 -0.000046969 12 H : -0.000010700 -0.000130265 -0.000020240 13 H : -0.000016233 -0.000070851 -0.000084938 14 H : 0.000035587 -0.000007537 0.000082720 15 H : 0.000110920 0.000011282 0.000049871 16 H : 0.000124830 -0.000044999 -0.000029619 17 H : 0.000088677 -0.000017460 -0.000011765 18 H : 0.000009204 0.000131804 0.000042606 19 H : 0.000003732 0.000133137 -0.000035259 20 H : -0.000070946 0.000105293 0.000006725 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 ... 0.0012832945 RMS gradient ... 0.0001656726 MAX gradient ... 0.0005075886 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.002457424 -0.004275530 -0.001730439 2 C : -0.003869629 -0.002965014 0.001207111 3 C : 0.006025554 0.001532455 0.000229032 4 C : -0.001255290 -0.005141163 0.001749023 5 C : -0.000376109 0.003200245 0.001806260 6 C : -0.000118615 0.000255711 0.000800012 7 C : 0.001015040 0.007259064 -0.002041066 8 C : -0.004812495 0.003290013 0.000355498 9 H : -0.000958307 0.001186787 0.000146987 10 H : 0.001049296 0.000879437 0.000278700 11 H : 0.000688472 0.002117873 -0.000812095 12 H : -0.001553718 -0.000974890 -0.000841272 13 H : -0.001232517 0.000108649 -0.000064123 14 H : -0.000139734 -0.000474452 -0.000073049 15 H : 0.001212159 0.000077771 0.000036512 16 H : 0.000298876 -0.000441366 -0.000499160 17 H : 0.000786440 -0.000896654 -0.001042067 18 H : 0.000944892 -0.001498219 0.000708329 19 H : -0.000909538 -0.003426614 -0.000915333 20 H : 0.000747800 0.000185896 0.000701139 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0003154604 0.0000047740 0.0001111898 Norm of the Cartesian gradient ... 0.0163432818 RMS gradient ... 0.0021099086 MAX gradient ... 0.0072590641 ------- TIMINGS ------- Total SCF gradient time .... 0.767 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.037 sec ( 4.8%) RI-J Coulomb gradient .... 0.165 sec ( 21.5%) XC gradient .... 0.526 sec ( 68.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 97 Current Energy .... -311.401034466 Eh Current gradient norm .... 0.016343282 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 .... 0.977665192 Lowest eigenvalues of augmented Hessian: -0.001273748 0.014183956 0.016027898 0.019914291 0.026209600 Length of the computed step .... 0.214969745 The final length of the internal step .... 0.214969745 Converting the step to Cartesian space: Initial RMS(Int)= 0.0218268706 Transforming coordinates: Iter 0: RMS(Cart)= 0.0423412053 RMS(Int)= 0.0219148627 Iter 5: RMS(Cart)= 0.0000000221 RMS(Int)= 0.0000000187 done Storing new coordinates .... done The predicted energy change is .... -0.000666305 Previously predicted energy change .... -0.001824647 Actually observed energy change .... -0.002366519 Ratio of predicted to observed change .... 1.296973523 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0023665187 0.0000050000 NO RMS gradient 0.0010959410 0.0001000000 NO MAX gradient 0.0036117676 0.0003000000 NO RMS step 0.0218268706 0.0020000000 NO MAX step 0.0840659622 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0066 Max(Angles) 1.90 Max(Dihed) 4.82 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5055 -0.000338 0.0023 1.5078 2. B(C 2,C 1) 1.5445 0.001942 -0.0027 1.5418 3. B(C 3,C 2) 1.5314 -0.000222 0.0040 1.5355 4. B(C 4,C 3) 1.5100 0.001835 -0.0014 1.5087 5. B(C 5,C 4) 1.3460 0.001611 0.0009 1.3468 6. B(C 6,C 3) 1.5577 0.003612 -0.0066 1.5511 7. B(C 7,C 0) 1.3500 0.001765 -0.0000 1.3500 8. B(C 7,C 6) 1.5127 0.002692 -0.0024 1.5103 9. B(H 8,C 0) 1.1058 0.001039 -0.0008 1.1050 10. B(H 9,C 1) 1.1138 -0.000535 0.0009 1.1147 11. B(H 10,C 1) 1.1112 -0.000564 0.0004 1.1117 12. B(H 11,C 2) 1.1099 0.000225 -0.0004 1.1095 13. B(H 12,C 2) 1.1119 -0.000179 0.0005 1.1124 14. B(H 13,C 3) 1.1167 0.000072 0.0006 1.1173 15. B(H 14,C 4) 1.1071 0.000579 0.0006 1.1078 16. B(H 15,C 5) 1.1027 0.000517 -0.0005 1.1021 17. B(H 16,C 5) 1.1022 0.000661 -0.0006 1.1016 18. B(H 17,C 6) 1.1103 -0.000206 0.0013 1.1116 19. B(H 18,C 6) 1.1143 -0.000346 0.0016 1.1159 20. B(H 19,C 7) 1.1027 -0.000101 0.0004 1.1031 21. A(C 7,C 0,H 8) 118.59 -0.001827 0.58 119.17 22. A(C 1,C 0,H 8) 117.54 0.000528 -0.22 117.32 23. A(C 1,C 0,C 7) 123.86 0.001300 -0.36 123.50 24. A(H 9,C 1,H 10) 106.08 0.001478 -1.24 104.84 25. A(C 0,C 1,H 9) 109.10 0.000607 -0.11 108.99 26. A(C 0,C 1,H 10) 108.85 -0.001309 0.72 109.57 27. A(C 0,C 1,C 2) 112.98 0.000318 -0.12 112.87 28. A(C 2,C 1,H 9) 110.05 -0.000756 0.35 110.40 29. A(C 2,C 1,H 10) 109.53 -0.000267 0.34 109.88 30. A(C 1,C 2,H 12) 108.76 -0.000941 0.62 109.38 31. A(C 3,C 2,H 12) 108.87 0.000759 -0.31 108.56 32. A(H 11,C 2,H 12) 106.65 0.000079 -0.26 106.39 33. A(C 3,C 2,H 11) 112.17 0.001465 -1.12 111.04 34. A(C 1,C 2,C 3) 111.19 -0.000260 0.44 111.63 35. A(C 1,C 2,H 11) 109.05 -0.001149 0.67 109.73 36. A(C 2,C 3,C 4) 115.58 0.000611 -0.45 115.14 37. A(C 4,C 3,C 6) 109.92 -0.000687 0.70 110.62 38. A(C 6,C 3,H 13) 106.83 0.000703 -0.63 106.21 39. A(C 4,C 3,H 13) 107.56 -0.000275 -0.29 107.27 40. A(C 2,C 3,H 13) 108.16 0.000274 -0.44 107.72 41. A(C 2,C 3,C 6) 108.43 -0.000574 1.07 109.50 42. A(C 5,C 4,H 14) 118.25 -0.000094 0.02 118.26 43. A(C 3,C 4,H 14) 115.45 0.002139 -0.79 114.66 44. A(C 3,C 4,C 5) 126.29 -0.002044 0.77 127.06 45. A(H 15,C 5,H 16) 115.82 -0.001354 0.45 116.27 46. A(C 4,C 5,H 16) 122.01 0.001637 -0.52 121.49 47. A(C 4,C 5,H 15) 122.17 -0.000284 0.07 122.24 48. A(C 7,C 6,H 17) 111.49 0.000736 -0.91 110.58 49. A(C 3,C 6,H 17) 109.61 -0.001355 0.74 110.35 50. A(H 17,C 6,H 18) 106.98 0.003155 -1.90 105.09 51. A(C 3,C 6,C 7) 111.75 0.000503 0.42 112.17 52. A(C 7,C 6,H 18) 109.74 -0.001100 0.51 110.25 53. A(C 3,C 6,H 18) 107.06 -0.001934 1.20 108.27 54. A(C 6,C 7,H 19) 117.72 0.000138 -0.17 117.55 55. A(C 0,C 7,C 6) 121.92 -0.001985 0.92 122.84 56. A(C 0,C 7,H 19) 120.36 0.001847 -0.75 119.61 57. D(H 9,C 1,C 0,H 8) -65.91 -0.000052 -0.95 -66.86 58. D(C 2,C 1,C 0,H 8) 171.34 0.000260 -1.23 170.10 59. D(C 2,C 1,C 0,C 7) -9.35 0.000258 -1.18 -10.53 60. D(H 10,C 1,C 0,C 7) -131.26 0.001319 -2.04 -133.29 61. D(H 9,C 1,C 0,C 7) 113.40 -0.000054 -0.90 112.51 62. D(C 3,C 2,C 1,H 9) -81.34 0.000075 0.44 -80.90 63. D(C 3,C 2,C 1,H 10) 162.41 -0.001123 1.54 163.95 64. D(C 3,C 2,C 1,C 0) 40.88 0.000528 0.47 41.35 65. D(H 11,C 2,C 1,H 9) 42.86 0.000950 -0.21 42.65 66. D(H 11,C 2,C 1,C 0) 165.08 0.001404 -0.18 164.90 67. D(H 11,C 2,C 1,H 10) -73.40 -0.000248 0.89 -72.51 68. D(C 4,C 3,C 2,H 12) -66.20 -0.000201 0.79 -65.42 69. D(C 4,C 3,C 2,C 1) 174.00 0.000635 -0.05 173.94 70. D(C 6,C 3,C 2,C 1) -62.11 -0.000293 1.36 -60.75 71. D(C 4,C 3,C 2,H 11) 51.58 0.001263 -0.47 51.11 72. D(C 6,C 3,C 2,H 12) 57.69 -0.001129 2.20 59.89 73. D(C 6,C 3,C 2,H 11) 175.48 0.000336 0.94 176.42 74. D(H 14,C 4,C 3,C 6) 57.83 0.000331 -0.26 57.57 75. D(H 14,C 4,C 3,C 2) -179.06 -0.000536 1.37 -177.69 76. D(C 5,C 4,C 3,H 13) 123.02 -0.000045 0.47 123.50 77. D(C 5,C 4,C 3,C 6) -121.01 0.000274 -0.06 -121.08 78. D(C 5,C 4,C 3,C 2) 2.10 -0.000593 1.57 3.66 79. D(H 16,C 5,C 4,H 14) 0.21 -0.000128 0.24 0.46 80. D(H 16,C 5,C 4,C 3) 179.03 -0.000048 0.03 179.06 81. D(H 15,C 5,C 4,H 14) -179.72 -0.000010 0.03 -179.69 82. D(H 15,C 5,C 4,C 3) -0.90 0.000070 -0.18 -1.08 83. D(H 17,C 6,C 3,C 2) 175.66 0.001118 -3.61 172.05 84. D(C 7,C 6,C 3,H 13) -64.81 0.000403 -2.99 -67.80 85. D(C 7,C 6,C 3,C 4) 178.77 0.000693 -2.66 176.11 86. D(H 17,C 6,C 3,C 4) -57.12 0.001011 -3.00 -60.12 87. D(C 7,C 6,C 3,C 2) 51.55 0.000801 -3.27 48.28 88. D(H 17,C 6,C 3,H 13) 59.30 0.000720 -3.33 55.97 89. D(H 19,C 7,C 6,H 17) 35.48 0.000214 1.99 37.47 90. D(H 19,C 7,C 6,C 3) 158.54 -0.000643 2.61 161.15 91. D(C 0,C 7,C 6,H 18) 97.10 -0.002954 4.82 101.91 92. D(C 0,C 7,C 6,H 17) -144.56 0.000712 2.17 -142.39 93. D(C 0,C 7,C 6,C 3) -21.51 -0.000145 2.79 -18.71 94. D(H 19,C 7,C 0,H 8) -0.96 0.000362 -0.38 -1.33 95. D(H 19,C 7,C 0,C 1) 179.73 0.000348 -0.42 179.31 96. D(C 6,C 7,C 0,H 8) 179.09 -0.000148 -0.57 178.52 97. D(C 6,C 7,C 0,C 1) -0.22 -0.000161 -0.61 -0.83 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.788 %) Internal coordinates : 0.000 s ( 1.036 %) B/P matrices and projection : 0.001 s (35.240 %) Hessian update/contruction : 0.000 s (10.240 %) Making the step : 0.001 s (32.587 %) Converting the step to Cartesian: 0.000 s ( 3.234 %) Storing new data : 0.000 s ( 0.995 %) Checking convergence : 0.000 s ( 1.368 %) Final printing : 0.000 s (14.469 %) Total time : 0.002 s Time for energy+gradient : 5.396 s Time for complete geometry iter : 6.066 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.290686 0.351356 -0.164588 C -1.690216 -1.024039 -0.311542 C -0.158004 -0.992806 -0.480170 C 0.493388 0.033796 0.457629 C 2.002065 0.030651 0.461302 C 2.814101 -0.718165 -0.309313 C -0.049763 1.449065 0.130271 C -1.556363 1.468178 0.026270 H -3.391915 0.431362 -0.207270 H -1.971328 -1.639408 0.574403 H -2.155332 -1.542868 -1.177751 H 0.258808 -2.007078 -0.311540 H 0.092112 -0.721845 -1.529650 H 0.158949 -0.195666 1.498730 H 2.464028 0.746378 1.169438 H 2.424959 -1.446637 -1.039121 H 3.910416 -0.635127 -0.240512 H 0.299153 2.183248 0.888529 H 0.407478 1.784985 -0.830581 H -2.061851 2.444621 0.114787 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.328770 0.663966 -0.311026 1 C 6.0000 0 12.011 -3.194045 -1.935154 -0.588729 2 C 6.0000 0 12.011 -0.298584 -1.876132 -0.907390 3 C 6.0000 0 12.011 0.932367 0.063866 0.864794 4 C 6.0000 0 12.011 3.783355 0.057921 0.871734 5 C 6.0000 0 12.011 5.317881 -1.357136 -0.584517 6 C 6.0000 0 12.011 -0.094038 2.738337 0.246176 7 C 6.0000 0 12.011 -2.941099 2.774455 0.049642 8 H 1.0000 0 1.008 -6.409790 0.815156 -0.391683 9 H 1.0000 0 1.008 -3.725270 -3.098031 1.085463 10 H 1.0000 0 1.008 -4.072988 -2.915598 -2.225627 11 H 1.0000 0 1.008 0.489076 -3.792828 -0.588725 12 H 1.0000 0 1.008 0.174066 -1.364090 -2.890620 13 H 1.0000 0 1.008 0.300370 -0.369755 2.832189 14 H 1.0000 0 1.008 4.656339 1.410451 2.209917 15 H 1.0000 0 1.008 4.582509 -2.733747 -1.963654 16 H 1.0000 0 1.008 7.389616 -1.200217 -0.454502 17 H 1.0000 0 1.008 0.565318 4.125742 1.679076 18 H 1.0000 0 1.008 0.770021 3.373132 -1.569570 19 H 1.0000 0 1.008 -3.896335 4.619664 0.216915 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.507936262755 0.00000000 0.00000000 C 2 1 0 1.541779277485 112.82497318 0.00000000 C 3 2 1 1.535477548791 111.61322334 41.34600312 C 4 3 2 1.508685431448 115.10750098 173.96857644 C 5 4 3 1.346838902689 127.06231580 3.63447010 C 4 3 2 1.550858513299 109.42909340 299.29533818 C 1 2 3 1.350166757506 123.48161320 349.46773408 H 1 2 3 1.104955705178 117.33174637 170.11426202 H 2 1 3 1.114719462831 109.00455009 123.03295036 H 2 1 3 1.111681610930 109.57337594 237.23555370 H 3 2 1 1.109466280489 109.76797121 164.90099498 H 3 2 1 1.112378673723 109.36440334 281.22851234 H 4 3 2 1.117315319771 107.74640200 54.37072940 H 5 4 3 1.107760301259 114.65991160 182.28481888 H 6 5 4 1.102144278659 122.24047533 358.91971849 H 6 5 4 1.101605699919 121.49206473 179.06287201 H 7 4 3 1.111630540027 110.41413590 172.03803917 H 7 4 3 1.115861168246 108.23832370 286.53508686 H 8 1 2 1.103083686496 119.62495530 179.33915102 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.849586564015 0.00000000 0.00000000 C 2 1 0 2.913540593402 112.82497318 0.00000000 C 3 2 1 2.901632052000 111.61322334 41.34600312 C 4 3 2 2.851002287673 115.10750098 173.96857644 C 5 4 3 2.545156672594 127.06231580 3.63447010 C 4 3 2 2.930697862595 109.42909340 299.29533818 C 1 2 3 2.551445406810 123.48161320 349.46773408 H 1 2 3 2.088063672901 117.33174637 170.11426202 H 2 1 3 2.106514500903 109.00455009 123.03295036 H 2 1 3 2.100773792773 109.57337594 237.23555370 H 3 2 1 2.096587424945 109.76797121 164.90099498 H 3 2 1 2.102091050550 109.36440334 281.22851234 H 4 3 2 2.111419959601 107.74640200 54.37072940 H 5 4 3 2.093363591409 114.65991160 182.28481888 H 6 5 4 2.082750846733 122.24047533 358.91971849 H 6 5 4 2.081733080414 121.49206473 179.06287201 H 7 4 3 2.100677282754 110.41413590 172.03803917 H 7 4 3 2.108672011462 108.23832370 286.53508686 H 8 1 2 2.084526070274 119.62495530 179.33915102 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 172 Number of shells ... 84 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 3570 Shell pairs after pre-screening ... 3387 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8791 la=0 lb=0: 1124 shell pairs la=1 lb=0: 1271 shell pairs la=1 lb=1: 384 shell pairs la=2 lb=0: 364 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.88 MB left = 4088.12 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 359.593454476764 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.829e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86282 Total number of batches ... 1359 Average number of points per batch ... 63 Average number of grid points per atom ... 4314 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: 22.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -311.3816071367266431 0.00e+00 5.69e-04 4.40e-03 1.26e-02 0.700 0.1 2 -311.3820101717680018 -4.03e-04 5.20e-04 4.03e-03 9.73e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -311.3823214025500192 -3.11e-04 4.02e-04 3.06e-03 7.06e-03 0.700 0.1 4 -311.3825425514722838 -2.21e-04 9.87e-04 7.42e-03 5.01e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -311.3830610379980044 -5.18e-04 3.81e-05 1.94e-04 1.09e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -311.3830614153874876 -3.77e-07 3.43e-05 1.93e-04 7.17e-05 0.1 7 -311.3830615020920050 -8.67e-08 1.37e-05 1.01e-04 2.14e-05 0.1 8 -311.3830615071169632 -5.02e-09 1.03e-05 7.13e-05 3.21e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.38306152354437 Eh -8473.16387 eV Components: Nuclear Repulsion : 359.59345447676401 Eh 9785.03536 eV Electronic Energy : -670.97651600030838 Eh -18258.19923 eV One Electron Energy: -1131.09251544512972 Eh -30778.59210 eV Two Electron Energy: 460.11599944482134 Eh 12520.39287 eV Virial components: Potential Energy : -618.88322557436504 Eh -16840.66873 eV Kinetic Energy : 307.50016405082073 Eh 8367.50486 eV Virial Ratio : 2.01262730211774 DFT components: N(Alpha) : 29.999981884138 electrons N(Beta) : 29.999981884138 electrons N(Total) : 59.999963768276 electrons E(X) : -45.324472651056 Eh E(C) : -1.967194211127 Eh E(XC) : -47.291666862183 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.0250e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.1294e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0277e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0868e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.2065e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.6932e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018783821 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.401845344518 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000439793 0.000040707 -0.000033058 2 C : -0.000326380 -0.000316189 -0.000068687 3 C : -0.000045331 -0.000312124 -0.000133983 4 C : 0.000131447 0.000012252 0.000138176 5 C : 0.000450886 0.000000808 0.000144313 6 C : 0.000505268 -0.000163432 -0.000071872 7 C : 0.000020711 0.000410396 0.000049619 8 C : -0.000288153 0.000377314 0.000014908 9 H : -0.000117565 0.000016660 -0.000005889 10 H : -0.000089513 -0.000096649 0.000011175 11 H : -0.000078853 -0.000082548 -0.000045947 12 H : -0.000009942 -0.000128956 -0.000018011 13 H : -0.000015741 -0.000071752 -0.000084330 14 H : 0.000036896 -0.000007089 0.000082998 15 H : 0.000111166 0.000010350 0.000048649 16 H : 0.000124142 -0.000044276 -0.000031857 17 H : 0.000088084 -0.000017269 -0.000012550 18 H : 0.000007614 0.000131322 0.000045510 19 H : 0.000005571 0.000135662 -0.000033295 20 H : -0.000070514 0.000104813 0.000004131 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 ... 0.0012847215 RMS gradient ... 0.0001658568 MAX gradient ... 0.0005052684 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000215919 -0.001214123 -0.000686528 2 C : -0.002385906 -0.002137552 0.000271272 3 C : 0.002996052 -0.000419580 -0.000063431 4 C : 0.000116780 -0.000631559 0.000349028 5 C : -0.001158375 0.000765869 0.001078261 6 C : 0.001466390 -0.000652105 -0.000626626 7 C : 0.000195903 0.002569986 0.000436539 8 C : -0.001838556 0.002127485 0.000608604 9 H : -0.000736322 0.000253735 0.000169028 10 H : -0.000125969 0.000240474 -0.000354917 11 H : 0.000272598 0.000413272 0.000069479 12 H : -0.000525052 -0.000302483 -0.000619071 13 H : 0.000042050 -0.000028229 0.000062282 14 H : -0.000356499 0.000054659 0.000048430 15 H : 0.000471865 0.000427976 0.000413937 16 H : 0.000136529 -0.000236450 -0.000228762 17 H : 0.000450663 -0.000433718 -0.000526168 18 H : 0.000489455 0.000313505 -0.000619972 19 H : 0.000591149 -0.001027699 -0.000129934 20 H : 0.000113163 -0.000083462 0.000348551 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000494325 -0.0000710474 0.0000366788 Norm of the Cartesian gradient ... 0.0069871314 RMS gradient ... 0.0009020348 MAX gradient ... 0.0029960519 ------- TIMINGS ------- Total SCF gradient time .... 1.121 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.028 sec ( 2.5%) RI-J Coulomb gradient .... 0.189 sec ( 16.9%) XC gradient .... 0.837 sec ( 74.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 97 Current Energy .... -311.401845345 Eh Current gradient norm .... 0.006987131 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 .... 0.991512014 Lowest eigenvalues of augmented Hessian: -0.000280946 0.010851950 0.016054585 0.019464624 0.026235198 Length of the computed step .... 0.131128110 The final length of the internal step .... 0.131128110 Converting the step to Cartesian space: Initial RMS(Int)= 0.0133140423 Transforming coordinates: Iter 0: RMS(Cart)= 0.0249165240 RMS(Int)= 0.0133402941 done Storing new coordinates .... done The predicted energy change is .... -0.000142888 Previously predicted energy change .... -0.000666305 Actually observed energy change .... -0.000810879 Ratio of predicted to observed change .... 1.216978370 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008108790 0.0000050000 NO RMS gradient 0.0006578698 0.0001000000 NO MAX gradient 0.0027658861 0.0003000000 NO RMS step 0.0133140423 0.0020000000 NO MAX step 0.0500630594 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0047 Max(Angles) 0.70 Max(Dihed) 2.87 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5079 0.001146 -0.0011 1.5068 2. B(C 2,C 1) 1.5418 0.002565 -0.0047 1.5371 3. B(C 3,C 2) 1.5355 0.001115 -0.0001 1.5354 4. B(C 4,C 3) 1.5087 0.001367 -0.0018 1.5069 5. B(C 5,C 4) 1.3468 0.002766 -0.0016 1.3453 6. B(C 6,C 3) 1.5509 0.002039 -0.0043 1.5465 7. B(C 7,C 0) 1.3502 0.002133 -0.0014 1.3487 8. B(C 7,C 6) 1.5103 0.002320 -0.0032 1.5071 9. B(H 8,C 0) 1.1050 0.000746 -0.0011 1.1038 10. B(H 9,C 1) 1.1147 -0.000382 0.0008 1.1156 11. B(H 10,C 1) 1.1117 -0.000362 0.0006 1.1123 12. B(H 11,C 2) 1.1095 -0.000015 0.0000 1.1095 13. B(H 12,C 2) 1.1124 -0.000057 0.0002 1.1126 14. B(H 13,C 3) 1.1173 0.000140 0.0000 1.1173 15. B(H 14,C 4) 1.1078 0.000737 -0.0007 1.1070 16. B(H 15,C 5) 1.1021 0.000261 -0.0004 1.1017 17. B(H 16,C 5) 1.1016 0.000383 -0.0006 1.1010 18. B(H 17,C 6) 1.1116 -0.000063 0.0006 1.1122 19. B(H 18,C 6) 1.1159 0.000046 0.0004 1.1162 20. B(H 19,C 7) 1.1031 -0.000098 0.0003 1.1034 21. A(C 7,C 0,H 8) 119.18 -0.000434 0.24 119.42 22. A(C 1,C 0,H 8) 117.33 0.000033 -0.05 117.28 23. A(C 1,C 0,C 7) 123.48 0.000401 -0.18 123.30 24. A(H 9,C 1,H 10) 104.84 0.000119 -0.38 104.46 25. A(C 0,C 1,H 9) 109.00 0.000032 0.03 109.03 26. A(C 0,C 1,H 10) 109.57 -0.000085 0.21 109.79 27. A(C 0,C 1,C 2) 112.82 -0.000158 -0.08 112.75 28. A(C 2,C 1,H 9) 110.41 0.000105 0.06 110.47 29. A(C 2,C 1,H 10) 109.88 0.000007 0.13 110.01 30. A(C 1,C 2,H 12) 109.36 0.000032 0.21 109.57 31. A(C 3,C 2,H 12) 108.54 -0.000102 -0.00 108.54 32. A(H 11,C 2,H 12) 106.36 -0.000161 0.03 106.38 33. A(C 3,C 2,H 11) 111.04 0.000660 -0.60 110.44 34. A(C 1,C 2,C 3) 111.61 0.000117 0.07 111.68 35. A(C 1,C 2,H 11) 109.77 -0.000560 0.30 110.07 36. A(C 2,C 3,C 4) 115.11 -0.000312 -0.09 115.01 37. A(C 4,C 3,C 6) 110.65 0.000162 0.11 110.76 38. A(C 6,C 3,H 13) 106.22 -0.000254 -0.13 106.09 39. A(C 4,C 3,H 13) 107.26 0.000164 -0.18 107.07 40. A(C 2,C 3,H 13) 107.75 0.000108 -0.17 107.58 41. A(C 2,C 3,C 6) 109.43 0.000130 0.44 109.87 42. A(C 5,C 4,H 14) 118.26 -0.000204 0.03 118.30 43. A(C 3,C 4,H 14) 114.66 0.000175 -0.24 114.42 44. A(C 3,C 4,C 5) 127.06 0.000028 0.21 127.27 45. A(H 15,C 5,H 16) 116.27 -0.000670 0.26 116.52 46. A(C 4,C 5,H 16) 121.49 0.000832 -0.30 121.19 47. A(C 4,C 5,H 15) 122.24 -0.000163 0.04 122.28 48. A(C 7,C 6,H 17) 110.59 0.000184 -0.46 110.14 49. A(C 3,C 6,H 17) 110.41 0.000132 0.04 110.46 50. A(H 17,C 6,H 18) 105.07 0.000117 -0.55 104.51 51. A(C 3,C 6,C 7) 112.05 -0.000065 0.28 112.33 52. A(C 7,C 6,H 18) 110.22 0.000746 0.01 110.23 53. A(C 3,C 6,H 18) 108.24 -0.001124 0.70 108.94 54. A(C 6,C 7,H 19) 117.57 0.000093 -0.10 117.47 55. A(C 0,C 7,C 6) 122.81 -0.000405 0.38 123.18 56. A(C 0,C 7,H 19) 119.62 0.000312 -0.28 119.35 57. D(H 9,C 1,C 0,H 8) -66.85 0.000256 -1.12 -67.97 58. D(C 2,C 1,C 0,H 8) 170.11 0.000206 -1.17 168.95 59. D(C 2,C 1,C 0,C 7) -10.53 0.000212 -0.93 -11.46 60. D(H 10,C 1,C 0,C 7) -133.30 0.000375 -1.21 -134.50 61. D(H 9,C 1,C 0,C 7) 112.50 0.000262 -0.89 111.61 62. D(C 3,C 2,C 1,H 9) -80.90 -0.000169 0.77 -80.13 63. D(C 3,C 2,C 1,H 10) 163.94 -0.000378 1.11 165.05 64. D(C 3,C 2,C 1,C 0) 41.35 -0.000162 0.80 42.14 65. D(H 11,C 2,C 1,H 9) 42.65 0.000357 0.28 42.93 66. D(H 11,C 2,C 1,C 0) 164.90 0.000364 0.31 165.21 67. D(H 11,C 2,C 1,H 10) -72.51 0.000149 0.62 -71.88 68. D(C 4,C 3,C 2,H 12) -65.43 -0.000069 0.30 -65.13 69. D(C 4,C 3,C 2,C 1) 173.97 -0.000115 0.01 173.98 70. D(C 6,C 3,C 2,C 1) -60.70 -0.000029 0.43 -60.27 71. D(C 4,C 3,C 2,H 11) 51.14 0.000049 -0.01 51.13 72. D(C 6,C 3,C 2,H 12) 59.90 0.000017 0.72 60.62 73. D(C 6,C 3,C 2,H 11) 176.46 0.000135 0.41 176.88 74. D(H 14,C 4,C 3,C 6) 57.59 -0.000065 -0.12 57.47 75. D(H 14,C 4,C 3,C 2) -177.72 0.000001 0.48 -177.23 76. D(C 5,C 4,C 3,H 13) 123.50 0.000074 0.10 123.60 77. D(C 5,C 4,C 3,C 6) -121.06 -0.000051 -0.10 -121.16 78. D(C 5,C 4,C 3,C 2) 3.63 0.000015 0.50 4.13 79. D(H 16,C 5,C 4,H 14) 0.46 -0.000046 0.09 0.55 80. D(H 16,C 5,C 4,C 3) 179.06 -0.000056 0.08 179.14 81. D(H 15,C 5,C 4,H 14) -179.69 -0.000003 -0.00 -179.69 82. D(H 15,C 5,C 4,C 3) -1.08 -0.000012 -0.02 -1.10 83. D(H 17,C 6,C 3,C 2) 172.04 0.000457 -2.16 169.88 84. D(C 7,C 6,C 3,H 13) -67.77 0.000113 -1.76 -69.53 85. D(C 7,C 6,C 3,C 4) 176.14 -0.000020 -1.52 174.62 86. D(H 17,C 6,C 3,C 4) -60.10 0.000268 -1.87 -61.97 87. D(C 7,C 6,C 3,C 2) 48.28 0.000168 -1.81 46.48 88. D(H 17,C 6,C 3,H 13) 55.99 0.000402 -2.12 53.87 89. D(H 19,C 7,C 6,H 17) 37.50 -0.000368 1.75 39.26 90. D(H 19,C 7,C 6,C 3) 161.16 -0.000108 1.68 162.84 91. D(C 0,C 7,C 6,H 18) 101.92 -0.001039 2.87 104.79 92. D(C 0,C 7,C 6,H 17) -142.34 -0.000343 1.89 -140.45 93. D(C 0,C 7,C 6,C 3) -18.68 -0.000083 1.82 -16.86 94. D(H 19,C 7,C 0,H 8) -1.32 0.000086 -0.10 -1.42 95. D(H 19,C 7,C 0,C 1) 179.34 0.000077 -0.34 179.00 96. D(C 6,C 7,C 0,H 8) 178.52 0.000060 -0.25 178.27 97. D(C 6,C 7,C 0,C 1) -0.82 0.000051 -0.48 -1.30 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.272 %) Internal coordinates : 0.000 s ( 1.336 %) B/P matrices and projection : 0.001 s (30.955 %) Hessian update/contruction : 0.001 s (15.973 %) Making the step : 0.001 s (23.281 %) Converting the step to Cartesian: 0.000 s ( 7.286 %) Storing new data : 0.000 s ( 2.910 %) Checking convergence : 0.000 s ( 4.117 %) Final printing : 0.001 s (12.826 %) Total time : 0.005 s Time for energy+gradient : 5.551 s Time for complete geometry iter : 6.231 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.288186 0.352698 -0.176980 C -1.689627 -1.024403 -0.303426 C -0.162585 -0.994694 -0.476445 C 0.493730 0.033089 0.456449 C 2.000623 0.026502 0.452538 C 2.810085 -0.716351 -0.323820 C -0.049321 1.447002 0.144270 C -1.550377 1.465890 0.011645 H -3.387341 0.434300 -0.237428 H -1.969107 -1.626354 0.593240 H -2.159026 -1.562216 -1.156376 H 0.260644 -2.004878 -0.299322 H 0.088232 -0.729258 -1.527387 H 0.167488 -0.200659 1.499222 H 2.463187 0.737798 1.163621 H 2.420291 -1.440458 -1.057010 H 3.905428 -0.630434 -0.252169 H 0.275491 2.169775 0.924736 H 0.425688 1.818032 -0.795230 H -2.055319 2.444618 0.079193 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.324045 0.666503 -0.334444 1 C 6.0000 0 12.011 -3.192933 -1.935840 -0.573393 2 C 6.0000 0 12.011 -0.307240 -1.879698 -0.900351 3 C 6.0000 0 12.011 0.933015 0.062530 0.862563 4 C 6.0000 0 12.011 3.780629 0.050082 0.855174 5 C 6.0000 0 12.011 5.310291 -1.353707 -0.611931 6 C 6.0000 0 12.011 -0.093203 2.734438 0.272631 7 C 6.0000 0 12.011 -2.929787 2.770130 0.022006 8 H 1.0000 0 1.008 -6.401148 0.820707 -0.448673 9 H 1.0000 0 1.008 -3.721073 -3.073363 1.121061 10 H 1.0000 0 1.008 -4.079967 -2.952161 -2.185234 11 H 1.0000 0 1.008 0.492545 -3.788670 -0.565636 12 H 1.0000 0 1.008 0.166734 -1.378099 -2.886343 13 H 1.0000 0 1.008 0.316507 -0.379190 2.833118 14 H 1.0000 0 1.008 4.654750 1.394236 2.198925 15 H 1.0000 0 1.008 4.573688 -2.722071 -1.997460 16 H 1.0000 0 1.008 7.380189 -1.191347 -0.476531 17 H 1.0000 0 1.008 0.520603 4.100281 1.747497 18 H 1.0000 0 1.008 0.804435 3.435582 -1.502767 19 H 1.0000 0 1.008 -3.883991 4.619659 0.149652 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506873566279 0.00000000 0.00000000 C 2 1 0 1.537100327479 112.73078665 0.00000000 C 3 2 1 1.535375493783 111.66694627 42.13879671 C 4 3 2 1.506911847080 115.02121689 173.98562657 C 5 4 3 1.345284973749 127.27250845 4.12077265 C 4 3 2 1.546450724084 109.83233420 299.74426910 C 1 2 3 1.348754041219 123.27879159 348.53231801 H 1 2 3 1.103836787928 117.29021561 168.95429002 H 2 1 3 1.115555369794 109.03610932 123.07521227 H 2 1 3 1.112250745925 109.79207788 236.96335575 H 3 2 1 1.109489809184 110.08404270 165.20409302 H 3 2 1 1.112583853648 109.56629778 281.86071813 H 4 3 2 1.117339445175 107.58986299 54.79348780 H 5 4 3 1.107043926175 114.41589384 182.75665893 H 6 5 4 1.101743641104 122.28195435 358.89908908 H 6 5 4 1.101041265367 121.19456118 179.13876513 H 7 4 3 1.112218171839 110.48401353 169.87427378 H 7 4 3 1.116224530922 108.92803581 284.11774587 H 8 1 2 1.103376017295 119.36232263 179.01510182 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.847578358713 0.00000000 0.00000000 C 2 1 0 2.904698659296 112.73078665 0.00000000 C 3 2 1 2.901439195984 111.66694627 42.13879671 C 4 3 2 2.847650698943 115.02121689 173.98562657 C 5 4 3 2.542220172466 127.27250845 4.12077265 C 4 3 2 2.922368348124 109.83233420 299.74426910 C 1 2 3 2.548775759924 123.27879159 348.53231801 H 1 2 3 2.085949225731 117.29021561 168.95429002 H 2 1 3 2.108094136136 109.03610932 123.07521227 H 2 1 3 2.101849302047 109.79207788 236.96335575 H 3 2 1 2.096631887734 110.08404270 165.20409302 H 3 2 1 2.102478784417 109.56629778 281.86071813 H 4 3 2 2.111465550007 107.58986299 54.79348780 H 5 4 3 2.092009838691 114.41589384 182.75665893 H 6 5 4 2.081993751476 122.28195435 358.89908908 H 6 5 4 2.080666453690 121.19456118 179.13876513 H 7 4 3 2.101787745945 110.48401353 169.87427378 H 7 4 3 2.109358667408 108.92803581 284.11774587 H 8 1 2 2.085078495424 119.36232263 179.01510182 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 172 Number of shells ... 84 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 3570 Shell pairs after pre-screening ... 3387 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8795 la=0 lb=0: 1124 shell pairs la=1 lb=0: 1271 shell pairs la=1 lb=1: 384 shell pairs la=2 lb=0: 364 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.88 MB left = 4088.12 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 359.917400399238 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.679e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86290 Total number of batches ... 1356 Average number of points per batch ... 63 Average number of grid points per atom ... 4314 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: 22.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -311.3827045531025419 0.00e+00 3.18e-04 2.40e-03 7.60e-03 0.700 0.1 2 -311.3828500211431560 -1.45e-04 2.94e-04 2.20e-03 5.88e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -311.3829629171987676 -1.13e-04 2.29e-04 1.68e-03 4.26e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -311.3830432883581238 -8.04e-05 5.68e-04 4.07e-03 3.03e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -311.3832318415465465 -1.89e-04 4.82e-05 2.99e-04 1.07e-04 0.1 6 -311.3832320425374860 -2.01e-07 1.61e-05 9.76e-05 2.62e-05 0.1 7 -311.3832320430571485 -5.20e-10 1.01e-05 4.84e-05 1.89e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.38323207008278 Eh -8473.16851 eV Components: Nuclear Repulsion : 359.91740039923781 Eh 9793.85037 eV Electronic Energy : -671.30063246932059 Eh -18267.01889 eV One Electron Energy: -1131.73144671026785 Eh -30795.97830 eV Two Electron Energy: 460.43081424094720 Eh 12528.95942 eV Virial components: Potential Energy : -618.91330473015068 Eh -16841.48723 eV Kinetic Energy : 307.53007266006796 Eh 8368.31871 eV Virial Ratio : 2.01252937436878 DFT components: N(Alpha) : 29.999999472721 electrons N(Beta) : 29.999999472721 electrons N(Total) : 59.999998945441 electrons E(X) : -45.331605442480 Eh E(C) : -1.967793384617 Eh E(XC) : -47.299398827097 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.1966e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8396e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0103e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0277e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8862e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.3147e-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: 10.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018794994 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.402027064347 ------------------------- -------------------- ************************************************************ * 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 ( 0.6 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000439921 0.000041000 -0.000036692 2 C : -0.000327350 -0.000316074 -0.000066113 3 C : -0.000046269 -0.000313465 -0.000131574 4 C : 0.000131401 0.000011493 0.000139086 5 C : 0.000451865 -0.000000598 0.000142251 6 C : 0.000505336 -0.000163002 -0.000075450 7 C : 0.000020548 0.000411473 0.000055626 8 C : -0.000287930 0.000377531 0.000011296 9 H : -0.000117497 0.000016878 -0.000007351 10 H : -0.000089836 -0.000096423 0.000011903 11 H : -0.000078726 -0.000082676 -0.000045098 12 H : -0.000009550 -0.000128480 -0.000017226 13 H : -0.000016085 -0.000071968 -0.000083848 14 H : 0.000037402 -0.000007356 0.000083159 15 H : 0.000111453 0.000010044 0.000047942 16 H : 0.000124064 -0.000043911 -0.000033016 17 H : 0.000088135 -0.000017121 -0.000013014 18 H : 0.000006913 0.000130931 0.000047566 19 H : 0.000006301 0.000136756 -0.000031819 20 H : -0.000070256 0.000104967 0.000002371 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 ... 0.0012860633 RMS gradient ... 0.0001660301 MAX gradient ... 0.0005053358 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000263387 0.000266120 -0.000126456 2 C : -0.000508796 -0.000498352 -0.000061721 3 C : 0.000528708 -0.000418511 -0.000002939 4 C : 0.000365742 0.000856188 -0.000306348 5 C : -0.000669230 -0.000430191 0.000125370 6 C : 0.000784453 -0.000079056 -0.000247797 7 C : -0.000407142 -0.000196181 0.000801739 8 C : -0.000200754 0.000333518 0.000374174 9 H : -0.000148635 -0.000136555 0.000169325 10 H : -0.000439239 -0.000073720 -0.000293553 11 H : 0.000081940 -0.000182882 0.000135276 12 H : -0.000068876 -0.000023189 -0.000201973 13 H : 0.000314254 -0.000029274 0.000047679 14 H : -0.000208120 0.000210696 0.000025521 15 H : -0.000006196 0.000145921 0.000165878 16 H : 0.000031993 -0.000065346 -0.000042860 17 H : 0.000055450 -0.000151629 -0.000155755 18 H : 0.000215163 0.000673514 -0.000794777 19 H : 0.000685282 -0.000067346 0.000204145 20 H : -0.000142610 -0.000133724 0.000185073 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000462636 -0.0000674679 0.0000025388 Norm of the Cartesian gradient ... 0.0026509907 RMS gradient ... 0.0003422414 MAX gradient ... 0.0008561879 ------- TIMINGS ------- Total SCF gradient time .... 0.908 sec Densities .... 0.002 sec ( 0.2%) One electron gradient .... 0.078 sec ( 8.6%) RI-J Coulomb gradient .... 0.191 sec ( 21.1%) XC gradient .... 0.593 sec ( 65.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 97 Current Energy .... -311.402027064 Eh Current gradient norm .... 0.002650991 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 .... 0.996315250 Lowest eigenvalues of augmented Hessian: -0.000082838 0.007471315 0.016085466 0.019921320 0.026274231 Length of the computed step .... 0.086083873 The final length of the internal step .... 0.086083873 Converting the step to Cartesian space: Initial RMS(Int)= 0.0087404931 Transforming coordinates: Iter 0: RMS(Cart)= 0.0157165663 RMS(Int)= 0.0087453402 done Storing new coordinates .... done The predicted energy change is .... -0.000041726 Previously predicted energy change .... -0.000142888 Actually observed energy change .... -0.000181720 Ratio of predicted to observed change .... 1.271762169 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001817198 0.0000050000 NO RMS gradient 0.0002833928 0.0001000000 NO MAX gradient 0.0009477139 0.0003000000 NO RMS step 0.0087404931 0.0020000000 NO MAX step 0.0280084789 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0028 Max(Angles) 0.34 Max(Dihed) 1.60 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5069 0.000478 -0.0011 1.5058 2. B(C 2,C 1) 1.5371 0.000893 -0.0028 1.5343 3. B(C 3,C 2) 1.5354 0.000571 -0.0008 1.5346 4. B(C 4,C 3) 1.5069 0.000200 -0.0007 1.5062 5. B(C 5,C 4) 1.3453 0.000948 -0.0011 1.3442 6. B(C 6,C 3) 1.5465 0.000218 -0.0011 1.5453 7. B(C 7,C 0) 1.3488 0.000551 -0.0008 1.3480 8. B(C 7,C 6) 1.5070 0.000711 -0.0016 1.5054 9. B(H 8,C 0) 1.1038 0.000129 -0.0005 1.1034 10. B(H 9,C 1) 1.1156 -0.000086 0.0004 1.1159 11. B(H 10,C 1) 1.1123 -0.000050 0.0002 1.1125 12. B(H 11,C 2) 1.1095 -0.000038 0.0001 1.1096 13. B(H 12,C 2) 1.1126 0.000019 0.0000 1.1126 14. B(H 13,C 3) 1.1173 0.000040 -0.0001 1.1173 15. B(H 14,C 4) 1.1070 0.000197 -0.0005 1.1066 16. B(H 15,C 5) 1.1017 0.000061 -0.0002 1.1016 17. B(H 16,C 5) 1.1010 0.000033 -0.0002 1.1009 18. B(H 17,C 6) 1.1122 -0.000057 0.0003 1.1125 19. B(H 18,C 6) 1.1162 0.000097 -0.0001 1.1161 20. B(H 19,C 7) 1.1034 -0.000042 0.0002 1.1035 21. A(C 7,C 0,H 8) 119.43 0.000078 0.06 119.49 22. A(C 1,C 0,H 8) 117.29 -0.000181 0.03 117.32 23. A(C 1,C 0,C 7) 123.28 0.000103 -0.09 123.19 24. A(H 9,C 1,H 10) 104.46 -0.000232 0.00 104.46 25. A(C 0,C 1,H 9) 109.04 -0.000150 0.08 109.11 26. A(C 0,C 1,H 10) 109.79 0.000291 -0.01 109.78 27. A(C 0,C 1,C 2) 112.73 -0.000230 -0.05 112.68 28. A(C 2,C 1,H 9) 110.47 0.000312 -0.06 110.42 29. A(C 2,C 1,H 10) 110.02 0.000012 0.05 110.07 30. A(C 1,C 2,H 12) 109.57 0.000261 0.01 109.58 31. A(C 3,C 2,H 12) 108.53 -0.000256 0.09 108.63 32. A(H 11,C 2,H 12) 106.38 -0.000129 0.10 106.49 33. A(C 3,C 2,H 11) 110.45 0.000179 -0.24 110.22 34. A(C 1,C 2,C 3) 111.67 0.000126 -0.09 111.58 35. A(C 1,C 2,H 11) 110.08 -0.000192 0.11 110.19 36. A(C 2,C 3,C 4) 115.02 -0.000410 0.05 115.07 37. A(C 4,C 3,C 6) 110.77 0.000302 -0.10 110.67 38. A(C 6,C 3,H 13) 106.09 -0.000369 0.06 106.15 39. A(C 4,C 3,H 13) 107.07 0.000169 -0.08 106.98 40. A(C 2,C 3,H 13) 107.59 0.000093 -0.07 107.52 41. A(C 2,C 3,C 6) 109.83 0.000201 0.13 109.97 42. A(C 5,C 4,H 14) 118.30 -0.000137 0.03 118.33 43. A(C 3,C 4,H 14) 114.42 -0.000339 -0.00 114.41 44. A(C 3,C 4,C 5) 127.27 0.000476 -0.03 127.25 45. A(H 15,C 5,H 16) 116.52 -0.000194 0.11 116.64 46. A(C 4,C 5,H 16) 121.19 0.000270 -0.14 121.06 47. A(C 4,C 5,H 15) 122.28 -0.000076 0.02 122.30 48. A(C 7,C 6,H 17) 110.15 -0.000015 -0.19 109.96 49. A(C 3,C 6,H 17) 110.48 0.000461 -0.22 110.26 50. A(H 17,C 6,H 18) 104.50 -0.000687 0.04 104.54 51. A(C 3,C 6,C 7) 112.27 -0.000222 0.19 112.46 52. A(C 7,C 6,H 18) 110.22 0.000913 -0.16 110.06 53. A(C 3,C 6,H 18) 108.93 -0.000473 0.34 109.27 54. A(C 6,C 7,H 19) 117.49 0.000096 -0.07 117.42 55. A(C 0,C 7,C 6) 123.15 0.000145 0.11 123.26 56. A(C 0,C 7,H 19) 119.36 -0.000240 -0.05 119.32 57. D(H 9,C 1,C 0,H 8) -67.97 0.000271 -1.08 -69.05 58. D(C 2,C 1,C 0,H 8) 168.95 0.000137 -1.02 167.93 59. D(C 2,C 1,C 0,C 7) -11.47 0.000136 -0.75 -12.22 60. D(H 10,C 1,C 0,C 7) -134.50 0.000067 -0.78 -135.28 61. D(H 9,C 1,C 0,C 7) 111.61 0.000270 -0.81 110.80 62. D(C 3,C 2,C 1,H 9) -80.13 -0.000146 0.81 -79.32 63. D(C 3,C 2,C 1,H 10) 165.05 -0.000051 0.82 165.87 64. D(C 3,C 2,C 1,C 0) 42.14 -0.000275 0.83 42.97 65. D(H 11,C 2,C 1,H 9) 42.93 0.000034 0.54 43.47 66. D(H 11,C 2,C 1,C 0) 165.20 -0.000095 0.56 165.76 67. D(H 11,C 2,C 1,H 10) -71.88 0.000129 0.54 -71.34 68. D(C 4,C 3,C 2,H 12) -65.13 -0.000012 0.02 -65.11 69. D(C 4,C 3,C 2,C 1) 173.99 -0.000247 0.00 173.99 70. D(C 6,C 3,C 2,C 1) -60.26 0.000010 0.01 -60.25 71. D(C 4,C 3,C 2,H 11) 51.13 -0.000216 0.09 51.22 72. D(C 6,C 3,C 2,H 12) 60.63 0.000245 0.03 60.66 73. D(C 6,C 3,C 2,H 11) 176.89 0.000041 0.10 176.99 74. D(H 14,C 4,C 3,C 6) 57.48 -0.000086 -0.15 57.33 75. D(H 14,C 4,C 3,C 2) -177.24 0.000116 -0.01 -177.26 76. D(C 5,C 4,C 3,H 13) 123.60 0.000112 -0.16 123.44 77. D(C 5,C 4,C 3,C 6) -121.15 -0.000075 -0.19 -121.35 78. D(C 5,C 4,C 3,C 2) 4.12 0.000127 -0.06 4.06 79. D(H 16,C 5,C 4,H 14) 0.55 0.000006 -0.00 0.55 80. D(H 16,C 5,C 4,C 3) 179.14 -0.000008 0.04 179.18 81. D(H 15,C 5,C 4,H 14) -179.69 -0.000007 -0.01 -179.70 82. D(H 15,C 5,C 4,C 3) -1.10 -0.000020 0.03 -1.07 83. D(H 17,C 6,C 3,C 2) 169.87 0.000168 -1.24 168.63 84. D(C 7,C 6,C 3,H 13) -69.52 -0.000003 -1.00 -70.52 85. D(C 7,C 6,C 3,C 4) 174.63 -0.000148 -0.87 173.75 86. D(H 17,C 6,C 3,C 4) -61.98 0.000014 -1.14 -63.12 87. D(C 7,C 6,C 3,C 2) 46.48 0.000006 -0.97 45.51 88. D(H 17,C 6,C 3,H 13) 53.87 0.000159 -1.27 52.61 89. D(H 19,C 7,C 6,H 17) 39.27 -0.000432 1.41 40.68 90. D(H 19,C 7,C 6,C 3) 162.85 -0.000005 1.13 163.97 91. D(C 0,C 7,C 6,H 18) 104.78 -0.000203 1.60 106.38 92. D(C 0,C 7,C 6,H 17) -140.43 -0.000519 1.44 -138.99 93. D(C 0,C 7,C 6,C 3) -16.85 -0.000092 1.15 -15.70 94. D(H 19,C 7,C 0,H 8) -1.42 -0.000023 -0.00 -1.42 95. D(H 19,C 7,C 0,C 1) 179.02 -0.000021 -0.27 178.75 96. D(C 6,C 7,C 0,H 8) 178.28 0.000067 -0.03 178.25 97. D(C 6,C 7,C 0,C 1) -1.29 0.000069 -0.29 -1.59 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.489 %) Internal coordinates : 0.000 s ( 0.596 %) B/P matrices and projection : 0.003 s (59.817 %) Hessian update/contruction : 0.001 s (12.359 %) Making the step : 0.001 s (16.060 %) Converting the step to Cartesian: 0.000 s ( 1.766 %) Storing new data : 0.000 s ( 0.766 %) Checking convergence : 0.000 s ( 1.042 %) Final printing : 0.000 s ( 7.105 %) Total time : 0.005 s Time for energy+gradient : 5.118 s Time for complete geometry iter : 5.707 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.286042 0.353313 -0.184469 C -1.688372 -1.024279 -0.296523 C -0.164837 -0.995097 -0.476050 C 0.493643 0.030275 0.456640 C 1.999814 0.025790 0.448696 C 2.807091 -0.714515 -0.330482 C -0.049286 1.444705 0.152561 C -1.546962 1.465092 0.001984 H -3.383749 0.436800 -0.258381 H -1.962399 -1.616236 0.608895 H -2.161861 -1.572589 -1.140754 H 0.261224 -2.004128 -0.298638 H 0.081654 -0.728647 -1.527774 H 0.172131 -0.208463 1.499695 H 2.463021 0.735950 1.159754 H 2.416346 -1.437612 -1.063888 H 3.902107 -0.626163 -0.259698 H 0.262257 2.156607 0.948673 H 0.434092 1.833240 -0.775432 H -2.049875 2.445959 0.054510 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.319993 0.667664 -0.348596 1 C 6.0000 0 12.011 -3.190560 -1.935606 -0.560348 2 C 6.0000 0 12.011 -0.311496 -1.880461 -0.899603 3 C 6.0000 0 12.011 0.932850 0.057212 0.862924 4 C 6.0000 0 12.011 3.779102 0.048736 0.847913 5 C 6.0000 0 12.011 5.304633 -1.350238 -0.624521 6 C 6.0000 0 12.011 -0.093136 2.730096 0.288299 7 C 6.0000 0 12.011 -2.923334 2.768623 0.003750 8 H 1.0000 0 1.008 -6.394360 0.825432 -0.488269 9 H 1.0000 0 1.008 -3.708396 -3.054243 1.150645 10 H 1.0000 0 1.008 -4.085326 -2.971763 -2.155713 11 H 1.0000 0 1.008 0.493641 -3.787253 -0.564343 12 H 1.0000 0 1.008 0.154304 -1.376943 -2.887075 13 H 1.0000 0 1.008 0.325281 -0.393937 2.834013 14 H 1.0000 0 1.008 4.654436 1.390744 2.191617 15 H 1.0000 0 1.008 4.566233 -2.716693 -2.010456 16 H 1.0000 0 1.008 7.373914 -1.183277 -0.490757 17 H 1.0000 0 1.008 0.495595 4.075397 1.792732 18 H 1.0000 0 1.008 0.820314 3.464322 -1.465355 19 H 1.0000 0 1.008 -3.873703 4.622192 0.103009 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505830000675 0.00000000 0.00000000 C 2 1 0 1.534353330560 112.66941565 0.00000000 C 3 2 1 1.534565956244 111.57178776 42.96897167 C 4 3 2 1.506199353893 115.08074437 173.98718611 C 5 4 3 1.344197273444 127.24684342 4.06034836 C 4 3 2 1.545265447065 109.95276631 299.76081936 C 1 2 3 1.347983244488 123.17579401 347.77683689 H 1 2 3 1.103355975037 117.32970836 167.93572174 H 2 1 3 1.115924078077 109.11396490 123.01555633 H 2 1 3 1.112458130039 109.78225041 236.94158166 H 3 2 1 1.109569933851 110.19863039 165.75743054 H 3 2 1 1.112599873807 109.58107869 282.62253881 H 4 3 2 1.117286834581 107.52689322 54.91223818 H 5 4 3 1.106567057415 114.41170855 182.73742127 H 6 5 4 1.101559732731 122.30476160 358.93353379 H 6 5 4 1.100853054144 121.05806997 179.17673757 H 7 4 3 1.112500784082 110.27476073 168.62960251 H 7 4 3 1.116147695392 109.27350608 282.99602065 H 8 1 2 1.103530350513 119.32788706 178.75089114 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.845606305518 0.00000000 0.00000000 C 2 1 0 2.899507587429 112.66941565 0.00000000 C 3 2 1 2.899909391740 111.57178776 42.96897167 C 4 3 2 2.846304281948 115.08074437 173.98718611 C 5 4 3 2.540164716773 127.24684342 4.06034836 C 4 3 2 2.920128499164 109.95276631 299.76081936 C 1 2 3 2.547319165197 123.17579401 347.77683689 H 1 2 3 2.085040621046 117.32970836 167.93572174 H 2 1 3 2.108790893815 109.11396490 123.01555633 H 2 1 3 2.102241201227 109.78225041 236.94158166 H 3 2 1 2.096783301411 110.19863039 165.75743054 H 3 2 1 2.102509058131 109.58107869 282.62253881 H 4 3 2 2.111366130393 107.52689322 54.91223818 H 5 4 3 2.091108687334 114.41170855 182.73742127 H 6 5 4 2.081646215017 122.30476160 358.93353379 H 6 5 4 2.080310786023 121.05806997 179.17673757 H 7 4 3 2.102321805688 110.27476073 168.62960251 H 7 4 3 2.109213469299 109.27350608 282.99602065 H 8 1 2 2.085370142939 119.32788706 178.75089114 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 172 Number of shells ... 84 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 3570 Shell pairs after pre-screening ... 3388 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8800 la=0 lb=0: 1124 shell pairs la=1 lb=0: 1272 shell pairs la=1 lb=1: 384 shell pairs la=2 lb=0: 364 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.88 MB left = 4088.12 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.156603279168 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.598e-04 Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 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 ... 86284 Total number of batches ... 1358 Average number of points per batch ... 63 Average number of grid points per atom ... 4314 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: 22.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -311.3830644900781977 0.00e+00 1.91e-04 1.26e-03 4.47e-03 0.700 0.2 2 -311.3831223634728644 -5.79e-05 1.79e-04 1.18e-03 3.46e-03 0.700 0.2 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -311.3831675115386020 -4.51e-05 4.70e-04 3.13e-03 2.51e-03 0.2 *** Restarting incremental Fock matrix formation *** 4 -311.3832748861173627 -1.07e-04 7.57e-05 4.88e-04 1.62e-04 0.1 5 -311.3832751561193959 -2.70e-07 4.24e-05 2.44e-04 1.33e-04 0.1 6 -311.3832752852461567 -1.29e-07 3.18e-05 1.98e-04 1.20e-04 0.1 7 -311.3832753681544432 -8.29e-08 1.92e-05 1.01e-04 5.33e-05 0.1 8 -311.3832754225282429 -5.44e-08 1.35e-05 6.22e-05 2.32e-05 0.1 9 -311.3832754470079749 -2.45e-08 4.51e-06 3.89e-05 8.46e-06 0.1 10 -311.3832754456323642 1.38e-09 3.15e-06 2.59e-05 1.16e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.38327544829002 Eh -8473.16969 eV Components: Nuclear Repulsion : 360.15660327916811 Eh 9800.35942 eV Electronic Energy : -671.53987872745813 Eh -18273.52911 eV One Electron Energy: -1132.20584645605459 Eh -30808.88738 eV Two Electron Energy: 460.66596772859646 Eh 12535.35827 eV Virial components: Potential Energy : -618.93190807536632 Eh -16841.99345 eV Kinetic Energy : 307.54863262707630 Eh 8368.82376 eV Virial Ratio : 2.01246841121828 DFT components: N(Alpha) : 30.000009393784 electrons N(Beta) : 30.000009393784 electrons N(Total) : 60.000018787569 electrons E(X) : -45.335946121873 Eh E(C) : -1.968174443277 Eh E(XC) : -47.304120565150 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.3756e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.5865e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1519e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.5122e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1559e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.7078e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018807651 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.402083099403 ------------------------- -------------------- ************************************************************ * 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 ( 1.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000439767 0.000041207 -0.000038980 2 C : -0.000327706 -0.000315904 -0.000064058 3 C : -0.000046976 -0.000313900 -0.000130876 4 C : 0.000131163 0.000010467 0.000139618 5 C : 0.000452751 -0.000000670 0.000141383 6 C : 0.000505763 -0.000162725 -0.000077186 7 C : 0.000020366 0.000411520 0.000059006 8 C : -0.000287971 0.000377853 0.000008723 9 H : -0.000117530 0.000017061 -0.000008294 10 H : -0.000089991 -0.000096304 0.000012507 11 H : -0.000078753 -0.000082779 -0.000044403 12 H : -0.000009396 -0.000128321 -0.000017231 13 H : -0.000016658 -0.000071873 -0.000083618 14 H : 0.000037631 -0.000007906 0.000083366 15 H : 0.000111599 0.000010031 0.000047515 16 H : 0.000124077 -0.000043730 -0.000033523 17 H : 0.000088237 -0.000017013 -0.000013295 18 H : 0.000006627 0.000130571 0.000048924 19 H : 0.000006578 0.000137221 -0.000030800 20 H : -0.000070044 0.000105193 0.000001222 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 ... 0.0012868668 RMS gradient ... 0.0001661338 MAX gradient ... 0.0005057633 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000059732 0.000505118 0.000102639 2 C : 0.000523214 0.000465379 -0.000107287 3 C : -0.000635410 -0.000122341 -0.000001355 4 C : 0.000263945 0.000773743 -0.000346240 5 C : -0.000128958 -0.000671497 -0.000311875 6 C : 0.000018197 0.000315765 0.000157787 7 C : -0.000554328 -0.001034822 0.000407116 8 C : 0.000412013 -0.000410007 0.000118324 9 H : 0.000127397 -0.000214773 0.000129497 10 H : -0.000382227 -0.000142076 -0.000135893 11 H : 0.000008739 -0.000237532 0.000031606 12 H : 0.000101282 0.000071812 0.000084860 13 H : 0.000226855 -0.000000207 0.000023864 14 H : -0.000041586 0.000146599 0.000013790 15 H : -0.000143746 -0.000051812 -0.000014129 16 H : -0.000014473 0.000011985 0.000032893 17 H : -0.000103132 -0.000000602 0.000030306 18 H : 0.000084588 0.000489616 -0.000507753 19 H : 0.000375006 0.000204887 0.000191470 20 H : -0.000197107 -0.000099238 0.000100380 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000821446 -0.0000701481 -0.0000115941 Norm of the Cartesian gradient ... 0.0024087788 RMS gradient ... 0.0003109720 MAX gradient ... 0.0010348217 ------- TIMINGS ------- Total SCF gradient time .... 1.337 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.072 sec ( 5.4%) RI-J Coulomb gradient .... 0.218 sec ( 16.3%) XC gradient .... 1.013 sec ( 75.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 97 Current Energy .... -311.402083099 Eh Current gradient norm .... 0.002408779 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 .... 0.997694789 Lowest eigenvalues of augmented Hessian: -0.000037585 0.005059422 0.016019347 0.020097129 0.026256070 Length of the computed step .... 0.068017735 The final length of the internal step .... 0.068017735 Converting the step to Cartesian space: Initial RMS(Int)= 0.0069061546 Transforming coordinates: Iter 0: RMS(Cart)= 0.0118818098 RMS(Int)= 0.0069067035 done Storing new coordinates .... done The predicted energy change is .... -0.000018879 Previously predicted energy change .... -0.000041726 Actually observed energy change .... -0.000056035 Ratio of predicted to observed change .... 1.342928857 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000560351 0.0000050000 NO RMS gradient 0.0001743767 0.0001000000 NO MAX gradient 0.0005723241 0.0003000000 NO RMS step 0.0069061546 0.0020000000 NO MAX step 0.0204479955 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0008 Max(Angles) 0.26 Max(Dihed) 1.17 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5058 -0.000198 -0.0003 1.5055 2. B(C 2,C 1) 1.5344 -0.000321 -0.0008 1.5335 3. B(C 3,C 2) 1.5346 -0.000021 -0.0005 1.5341 4. B(C 4,C 3) 1.5062 -0.000370 0.0001 1.5063 5. B(C 5,C 4) 1.3442 -0.000366 -0.0003 1.3439 6. B(C 6,C 3) 1.5453 -0.000468 0.0004 1.5457 7. B(C 7,C 0) 1.3480 -0.000371 -0.0001 1.3479 8. B(C 7,C 6) 1.5054 -0.000240 -0.0003 1.5051 9. B(H 8,C 0) 1.1034 -0.000152 -0.0000 1.1033 10. B(H 9,C 1) 1.1159 0.000059 0.0001 1.1160 11. B(H 10,C 1) 1.1125 0.000090 -0.0001 1.1124 12. B(H 11,C 2) 1.1096 -0.000013 0.0000 1.1096 13. B(H 12,C 2) 1.1126 0.000029 -0.0000 1.1126 14. B(H 13,C 3) 1.1173 -0.000007 -0.0001 1.1172 15. B(H 14,C 4) 1.1066 -0.000103 -0.0001 1.1064 16. B(H 15,C 5) 1.1016 -0.000024 -0.0001 1.1015 17. B(H 16,C 5) 1.1009 -0.000101 0.0000 1.1009 18. B(H 17,C 6) 1.1125 -0.000026 0.0001 1.1126 19. B(H 18,C 6) 1.1161 0.000073 -0.0002 1.1159 20. B(H 19,C 7) 1.1035 0.000006 0.0000 1.1036 21. A(C 7,C 0,H 8) 119.49 0.000190 -0.01 119.48 22. A(C 1,C 0,H 8) 117.33 -0.000204 0.06 117.39 23. A(C 1,C 0,C 7) 123.18 0.000014 -0.05 123.13 24. A(H 9,C 1,H 10) 104.46 -0.000200 0.12 104.58 25. A(C 0,C 1,H 9) 109.11 -0.000167 0.09 109.20 26. A(C 0,C 1,H 10) 109.78 0.000239 -0.07 109.71 27. A(C 0,C 1,C 2) 112.67 -0.000088 -0.06 112.60 28. A(C 2,C 1,H 9) 110.42 0.000240 -0.09 110.32 29. A(C 2,C 1,H 10) 110.07 -0.000031 0.03 110.11 30. A(C 1,C 2,H 12) 109.58 0.000201 -0.05 109.53 31. A(C 3,C 2,H 12) 108.63 -0.000177 0.10 108.73 32. A(H 11,C 2,H 12) 106.49 -0.000031 0.09 106.58 33. A(C 3,C 2,H 11) 110.22 -0.000065 -0.05 110.18 34. A(C 1,C 2,C 3) 111.57 0.000051 -0.12 111.45 35. A(C 1,C 2,H 11) 110.20 0.000017 0.03 110.23 36. A(C 2,C 3,C 4) 115.08 -0.000221 0.07 115.15 37. A(C 4,C 3,C 6) 110.67 0.000203 -0.14 110.53 38. A(C 6,C 3,H 13) 106.15 -0.000184 0.09 106.24 39. A(C 4,C 3,H 13) 106.98 0.000046 -0.02 106.96 40. A(C 2,C 3,H 13) 107.53 0.000078 -0.04 107.49 41. A(C 2,C 3,C 6) 109.95 0.000072 0.04 110.00 42. A(C 5,C 4,H 14) 118.33 -0.000055 0.02 118.35 43. A(C 3,C 4,H 14) 114.41 -0.000285 0.06 114.47 44. A(C 3,C 4,C 5) 127.25 0.000340 -0.09 127.16 45. A(H 15,C 5,H 16) 116.64 0.000039 0.04 116.68 46. A(C 4,C 5,H 16) 121.06 -0.000025 -0.05 121.01 47. A(C 4,C 5,H 15) 122.30 -0.000013 0.01 122.32 48. A(C 7,C 6,H 17) 109.97 -0.000059 -0.07 109.90 49. A(C 3,C 6,H 17) 110.27 0.000320 -0.26 110.02 50. A(H 17,C 6,H 18) 104.53 -0.000572 0.21 104.74 51. A(C 3,C 6,C 7) 112.44 -0.000153 0.14 112.57 52. A(C 7,C 6,H 18) 110.06 0.000510 -0.17 109.89 53. A(C 3,C 6,H 18) 109.27 -0.000068 0.15 109.43 54. A(C 6,C 7,H 19) 117.43 0.000131 -0.07 117.36 55. A(C 0,C 7,C 6) 123.24 0.000164 0.03 123.27 56. A(C 0,C 7,H 19) 119.33 -0.000295 0.04 119.37 57. D(H 9,C 1,C 0,H 8) -69.05 0.000197 -1.01 -70.06 58. D(C 2,C 1,C 0,H 8) 167.94 0.000070 -0.91 167.03 59. D(C 2,C 1,C 0,C 7) -12.22 0.000073 -0.68 -12.90 60. D(H 10,C 1,C 0,C 7) -135.28 -0.000001 -0.63 -135.92 61. D(H 9,C 1,C 0,C 7) 110.79 0.000200 -0.78 110.01 62. D(C 3,C 2,C 1,H 9) -79.32 -0.000064 0.78 -78.54 63. D(C 3,C 2,C 1,H 10) 165.87 0.000059 0.67 166.54 64. D(C 3,C 2,C 1,C 0) 42.97 -0.000166 0.78 43.75 65. D(H 11,C 2,C 1,H 9) 43.47 -0.000100 0.66 44.13 66. D(H 11,C 2,C 1,C 0) 165.76 -0.000202 0.66 166.41 67. D(H 11,C 2,C 1,H 10) -71.35 0.000023 0.55 -70.80 68. D(C 4,C 3,C 2,H 12) -65.11 0.000011 -0.09 -65.20 69. D(C 4,C 3,C 2,C 1) 173.99 -0.000155 -0.02 173.96 70. D(C 6,C 3,C 2,C 1) -60.24 0.000007 -0.12 -60.36 71. D(C 4,C 3,C 2,H 11) 51.21 -0.000165 0.06 51.27 72. D(C 6,C 3,C 2,H 12) 60.66 0.000173 -0.19 60.47 73. D(C 6,C 3,C 2,H 11) 176.99 -0.000003 -0.04 176.95 74. D(H 14,C 4,C 3,C 6) 57.34 -0.000014 -0.22 57.11 75. D(H 14,C 4,C 3,C 2) -177.26 0.000079 -0.22 -177.48 76. D(C 5,C 4,C 3,H 13) 123.44 0.000078 -0.29 123.15 77. D(C 5,C 4,C 3,C 6) -121.34 -0.000010 -0.27 -121.61 78. D(C 5,C 4,C 3,C 2) 4.06 0.000083 -0.27 3.79 79. D(H 16,C 5,C 4,H 14) 0.55 0.000020 -0.04 0.51 80. D(H 16,C 5,C 4,C 3) 179.18 0.000013 0.01 179.19 81. D(H 15,C 5,C 4,H 14) -179.70 -0.000007 -0.00 -179.70 82. D(H 15,C 5,C 4,C 3) -1.07 -0.000014 0.05 -1.02 83. D(H 17,C 6,C 3,C 2) 168.63 0.000055 -0.82 167.81 84. D(C 7,C 6,C 3,H 13) -70.51 -0.000022 -0.66 -71.17 85. D(C 7,C 6,C 3,C 4) 173.75 -0.000075 -0.61 173.14 86. D(H 17,C 6,C 3,C 4) -63.13 -0.000026 -0.79 -63.92 87. D(C 7,C 6,C 3,C 2) 45.51 0.000005 -0.64 44.87 88. D(H 17,C 6,C 3,H 13) 52.61 0.000028 -0.84 51.77 89. D(H 19,C 7,C 6,H 17) 40.69 -0.000289 1.17 41.86 90. D(H 19,C 7,C 6,C 3) 163.98 -0.000027 0.89 164.87 91. D(C 0,C 7,C 6,H 18) 106.38 0.000081 0.98 107.36 92. D(C 0,C 7,C 6,H 17) -138.98 -0.000354 1.10 -137.88 93. D(C 0,C 7,C 6,C 3) -15.69 -0.000092 0.81 -14.87 94. D(H 19,C 7,C 0,H 8) -1.41 -0.000034 0.01 -1.40 95. D(H 19,C 7,C 0,C 1) 178.75 -0.000036 -0.22 178.53 96. D(C 6,C 7,C 0,H 8) 178.25 0.000033 0.08 178.34 97. D(C 6,C 7,C 0,C 1) -1.59 0.000031 -0.15 -1.73 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.791 %) Internal coordinates : 0.000 s ( 1.660 %) B/P matrices and projection : 0.001 s (33.478 %) Hessian update/contruction : 0.000 s (12.490 %) Making the step : 0.001 s (30.672 %) Converting the step to Cartesian: 0.000 s ( 3.241 %) Storing new data : 0.000 s ( 1.186 %) Checking convergence : 0.000 s ( 1.383 %) Final printing : 0.000 s (15.059 %) Total time : 0.003 s Time for energy+gradient : 5.828 s Time for complete geometry iter : 6.456 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.285199 0.353642 -0.189982 C -1.687751 -1.024609 -0.290707 C -0.165856 -0.994993 -0.476936 C 0.493730 0.027481 0.457361 C 1.999985 0.026316 0.446680 C 2.805706 -0.713751 -0.333875 C -0.049576 1.443395 0.158909 C -1.545581 1.465160 -0.004637 H -3.381897 0.439078 -0.275227 H -1.955271 -1.608275 0.622085 H -2.164821 -1.580133 -1.128110 H 0.261708 -2.004041 -0.302998 H 0.074976 -0.725027 -1.529032 H 0.175138 -0.216069 1.500138 H 2.463961 0.737250 1.156249 H 2.413885 -1.437592 -1.065890 H 3.900756 -0.623489 -0.265567 H 0.253350 2.145853 0.966812 H 0.438869 1.841951 -0.761899 H -2.046113 2.447854 0.035945 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.318400 0.668286 -0.359014 1 C 6.0000 0 12.011 -3.189386 -1.936230 -0.549356 2 C 6.0000 0 12.011 -0.313423 -1.880264 -0.901279 3 C 6.0000 0 12.011 0.933015 0.051931 0.864287 4 C 6.0000 0 12.011 3.779423 0.049730 0.844102 5 C 6.0000 0 12.011 5.302015 -1.348794 -0.630933 6 C 6.0000 0 12.011 -0.093685 2.727622 0.300294 7 C 6.0000 0 12.011 -2.920724 2.768751 -0.008762 8 H 1.0000 0 1.008 -6.390860 0.829738 -0.520104 9 H 1.0000 0 1.008 -3.694926 -3.039200 1.175571 10 H 1.0000 0 1.008 -4.090918 -2.986019 -2.131819 11 H 1.0000 0 1.008 0.494556 -3.787089 -0.572583 12 H 1.0000 0 1.008 0.141684 -1.370103 -2.889452 13 H 1.0000 0 1.008 0.330962 -0.408311 2.834850 14 H 1.0000 0 1.008 4.656212 1.393201 2.184994 15 H 1.0000 0 1.008 4.561582 -2.716654 -2.014240 16 H 1.0000 0 1.008 7.371360 -1.178223 -0.501849 17 H 1.0000 0 1.008 0.478761 4.055074 1.827010 18 H 1.0000 0 1.008 0.829342 3.480783 -1.439780 19 H 1.0000 0 1.008 -3.866593 4.625773 0.067926 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505544879498 0.00000000 0.00000000 C 2 1 0 1.533532353467 112.59814658 0.00000000 C 3 2 1 1.534085330913 111.44474298 43.74694289 C 4 3 2 1.506292898535 115.15757172 173.96502356 C 5 4 3 1.343931454736 127.16082349 3.79090521 C 4 3 2 1.545661739413 109.98828577 299.64651752 C 1 2 3 1.347909713397 123.11719981 347.09628587 H 1 2 3 1.103319191342 117.39808925 167.02881482 H 2 1 3 1.115985096562 109.20427732 122.91250288 H 2 1 3 1.112406390283 109.71507056 236.99085121 H 3 2 1 1.109614365257 110.23088191 166.41307382 H 3 2 1 1.112558553816 109.53297728 283.38689347 H 4 3 2 1.117229293854 107.49000087 54.90176675 H 5 4 3 1.106431134613 114.47461067 182.51486016 H 6 5 4 1.101505080348 122.31571091 358.97950407 H 6 5 4 1.100885203362 121.00813886 179.18684496 H 7 4 3 1.112617504787 110.02608376 167.81024259 H 7 4 3 1.115935124678 109.42932048 282.38018359 H 8 1 2 1.103569631781 119.37240335 178.53169647 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.845067504578 0.00000000 0.00000000 C 2 1 0 2.897956165560 112.59814658 0.00000000 C 3 2 1 2.899001141491 111.44474298 43.74694289 C 4 3 2 2.846481055702 115.15757172 173.96502356 C 5 4 3 2.539662392214 127.16082349 3.79090521 C 4 3 2 2.920877383171 109.98828577 299.64651752 C 1 2 3 2.547180211572 123.11719981 347.09628587 H 1 2 3 2.084971109935 117.39808925 167.02881482 H 2 1 3 2.108906202040 109.20427732 122.91250288 H 2 1 3 2.102143427259 109.71507056 236.99085121 H 3 2 1 2.096867264601 110.23088191 166.41307382 H 3 2 1 2.102430974664 109.53297728 283.38689347 H 4 3 2 2.111257394178 107.49000087 54.90176675 H 5 4 3 2.090851830462 114.47461067 182.51486016 H 6 5 4 2.081542936981 122.31571091 358.97950407 H 6 5 4 2.080371539240 121.00813886 179.18684496 H 7 4 3 2.102542375854 110.02608376 167.81024259 H 7 4 3 2.108811768865 109.42932048 282.38018359 H 8 1 2 2.085444373779 119.37240335 178.53169647 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 172 Number of shells ... 84 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 3570 Shell pairs after pre-screening ... 3389 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8801 la=0 lb=0: 1124 shell pairs la=1 lb=0: 1272 shell pairs la=1 lb=1: 385 shell pairs la=2 lb=0: 364 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.88 MB left = 4088.12 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.227426587281 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.577e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86297 Total number of batches ... 1357 Average number of points per batch ... 63 Average number of grid points per atom ... 4315 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -311.3831730610137356 0.00e+00 4.72e-04 3.15e-03 5.26e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -311.3832848400101057 -1.12e-04 2.38e-04 1.36e-03 5.32e-04 0.1 3 -311.3832956163735162 -1.08e-05 2.94e-05 2.31e-04 5.70e-05 0.1 4 -311.3832954972124298 1.19e-07 1.84e-05 1.78e-04 1.56e-04 0.1 5 -311.3832956693198639 -1.72e-07 1.27e-05 9.55e-05 3.26e-05 0.1 6 -311.3832956504312506 1.89e-08 7.67e-06 7.05e-05 2.44e-05 0.1 7 -311.3832956817756212 -3.13e-08 2.58e-06 2.09e-05 4.62e-06 0.1 8 -311.3832956840727775 -2.30e-09 1.38e-06 1.63e-05 1.06e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.38329568329664 Eh -8473.17024 eV Components: Nuclear Repulsion : 360.22742658728055 Eh 9802.28662 eV Electronic Energy : -671.61072227057718 Eh -18275.45686 eV One Electron Energy: -1132.34728617224323 Eh -30812.73615 eV Two Electron Energy: 460.73656390166605 Eh 12537.27929 eV Virial components: Potential Energy : -618.93602342450220 Eh -16842.10543 eV Kinetic Energy : 307.55272774120556 Eh 8368.93519 eV Virial Ratio : 2.01245499583185 DFT components: N(Alpha) : 30.000016311845 electrons N(Beta) : 30.000016311845 electrons N(Total) : 60.000032623691 electrons E(X) : -45.336886156334 Eh E(C) : -1.968264489095 Eh E(XC) : -47.305150645429 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.2972e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6295e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3825e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2005e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0589e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7478e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 10.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018812724 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.402108406936 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000439607 0.000041307 -0.000040683 2 C : -0.000327655 -0.000315855 -0.000062394 3 C : -0.000047489 -0.000314035 -0.000130882 4 C : 0.000131013 0.000009602 0.000140017 5 C : 0.000453300 -0.000000297 0.000140866 6 C : 0.000505982 -0.000162542 -0.000078113 7 C : 0.000020322 0.000411384 0.000061336 8 C : -0.000288024 0.000378154 0.000006841 9 H : -0.000117533 0.000017214 -0.000009010 10 H : -0.000090054 -0.000096249 0.000013025 11 H : -0.000078774 -0.000082857 -0.000043794 12 H : -0.000009335 -0.000128254 -0.000017555 13 H : -0.000017222 -0.000071669 -0.000083548 14 H : 0.000037781 -0.000008461 0.000083601 15 H : 0.000111639 0.000010122 0.000047182 16 H : 0.000124041 -0.000043632 -0.000033735 17 H : 0.000088263 -0.000016941 -0.000013494 18 H : 0.000006482 0.000130223 0.000049926 19 H : 0.000006724 0.000137429 -0.000029975 20 H : -0.000069853 0.000105355 0.000000391 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 ... 0.0012872553 RMS gradient ... 0.0001661839 MAX gradient ... 0.0005059820 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000165925 0.000258360 0.000142328 2 C : 0.000770983 0.000690940 -0.000037560 3 C : -0.000841287 0.000039540 -0.000075578 4 C : 0.000087765 0.000284292 -0.000124691 5 C : 0.000162897 -0.000416938 -0.000301122 6 C : -0.000326725 0.000311549 0.000230795 7 C : -0.000351346 -0.000870113 -0.000046370 8 C : 0.000476259 -0.000354413 -0.000026689 9 H : 0.000146362 -0.000167389 0.000065055 10 H : -0.000219658 -0.000112325 -0.000027562 11 H : -0.000028410 -0.000119893 -0.000047465 12 H : 0.000145857 0.000087094 0.000203007 13 H : 0.000077231 0.000023094 0.000008365 14 H : 0.000055297 0.000043220 0.000004101 15 H : -0.000116276 -0.000107674 -0.000066360 16 H : -0.000025769 0.000029862 0.000043719 17 H : -0.000105383 0.000068671 0.000096930 18 H : 0.000017486 0.000177581 -0.000161857 19 H : 0.000058720 0.000198445 0.000085999 20 H : -0.000149928 -0.000063904 0.000034957 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000984485 -0.0000780485 -0.0000207557 Norm of the Cartesian gradient ... 0.0020492435 RMS gradient ... 0.0002645562 MAX gradient ... 0.0008701134 ------- TIMINGS ------- Total SCF gradient time .... 0.497 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 3.4%) RI-J Coulomb gradient .... 0.106 sec ( 21.3%) XC gradient .... 0.342 sec ( 68.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 97 Current Energy .... -311.402108407 Eh Current gradient norm .... 0.002049243 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 .... 0.999065926 Lowest eigenvalues of augmented Hessian: -0.000015165 0.003922524 0.015784748 0.019456218 0.026284349 Length of the computed step .... 0.043252396 The final length of the internal step .... 0.043252396 Converting the step to Cartesian space: Initial RMS(Int)= 0.0043916154 Transforming coordinates: Iter 0: RMS(Cart)= 0.0072853868 RMS(Int)= 0.0043912568 done Storing new coordinates .... done The predicted energy change is .... -0.000007596 Previously predicted energy change .... -0.000018879 Actually observed energy change .... -0.000025308 Ratio of predicted to observed change .... 1.340484837 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000253075 0.0000050000 NO RMS gradient 0.0001655282 0.0001000000 NO MAX gradient 0.0007138756 0.0003000000 NO RMS step 0.0043916154 0.0020000000 NO MAX step 0.0122118584 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0009 Max(Angles) 0.17 Max(Dihed) 0.70 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5055 -0.000423 0.0003 1.5059 2. B(C 2,C 1) 1.5335 -0.000693 0.0005 1.5341 3. B(C 3,C 2) 1.5341 -0.000260 0.0000 1.5341 4. B(C 4,C 3) 1.5063 -0.000411 0.0004 1.5067 5. B(C 5,C 4) 1.3439 -0.000714 0.0003 1.3442 6. B(C 6,C 3) 1.5457 -0.000456 0.0009 1.5465 7. B(C 7,C 0) 1.3479 -0.000489 0.0003 1.3482 8. B(C 7,C 6) 1.5051 -0.000472 0.0005 1.5056 9. B(H 8,C 0) 1.1033 -0.000163 0.0001 1.1035 10. B(H 9,C 1) 1.1160 0.000088 -0.0001 1.1159 11. B(H 10,C 1) 1.1124 0.000108 -0.0002 1.1122 12. B(H 11,C 2) 1.1096 0.000008 -0.0000 1.1096 13. B(H 12,C 2) 1.1126 0.000015 -0.0000 1.1125 14. B(H 13,C 3) 1.1172 -0.000021 -0.0000 1.1172 15. B(H 14,C 4) 1.1064 -0.000161 0.0001 1.1065 16. B(H 15,C 5) 1.1015 -0.000039 0.0000 1.1015 17. B(H 16,C 5) 1.1009 -0.000093 0.0001 1.1010 18. B(H 17,C 6) 1.1126 0.000000 0.0000 1.1126 19. B(H 18,C 6) 1.1159 0.000024 -0.0002 1.1158 20. B(H 19,C 7) 1.1036 0.000012 -0.0000 1.1036 21. A(C 7,C 0,H 8) 119.48 0.000165 -0.04 119.44 22. A(C 1,C 0,H 8) 117.40 -0.000145 0.06 117.46 23. A(C 1,C 0,C 7) 123.12 -0.000020 -0.02 123.10 24. A(H 9,C 1,H 10) 104.58 -0.000090 0.11 104.69 25. A(C 0,C 1,H 9) 109.20 -0.000115 0.06 109.27 26. A(C 0,C 1,H 10) 109.72 0.000072 -0.04 109.67 27. A(C 0,C 1,C 2) 112.60 0.000053 -0.07 112.53 28. A(C 2,C 1,H 9) 110.32 0.000110 -0.08 110.25 29. A(C 2,C 1,H 10) 110.11 -0.000041 0.03 110.14 30. A(C 1,C 2,H 12) 109.53 0.000083 -0.05 109.48 31. A(C 3,C 2,H 12) 108.73 -0.000068 0.06 108.79 32. A(H 11,C 2,H 12) 106.59 0.000040 0.04 106.62 33. A(C 3,C 2,H 11) 110.18 -0.000158 0.06 110.24 34. A(C 1,C 2,C 3) 111.44 -0.000010 -0.08 111.37 35. A(C 1,C 2,H 11) 110.23 0.000114 -0.02 110.21 36. A(C 2,C 3,C 4) 115.16 -0.000029 0.04 115.20 37. A(C 4,C 3,C 6) 110.54 0.000067 -0.09 110.45 38. A(C 6,C 3,H 13) 106.24 0.000003 0.04 106.29 39. A(C 4,C 3,H 13) 106.95 -0.000048 0.01 106.97 40. A(C 2,C 3,H 13) 107.49 0.000051 -0.03 107.46 41. A(C 2,C 3,C 6) 109.99 -0.000042 0.02 110.01 42. A(C 5,C 4,H 14) 118.35 0.000011 0.01 118.36 43. A(C 3,C 4,H 14) 114.47 -0.000101 0.05 114.53 44. A(C 3,C 4,C 5) 127.16 0.000090 -0.06 127.10 45. A(H 15,C 5,H 16) 116.68 0.000117 -0.01 116.67 46. A(C 4,C 5,H 16) 121.01 -0.000146 0.01 121.02 47. A(C 4,C 5,H 15) 122.32 0.000029 -0.00 122.32 48. A(C 7,C 6,H 17) 109.90 -0.000048 -0.01 109.89 49. A(C 3,C 6,H 17) 110.03 0.000083 -0.15 109.88 50. A(H 17,C 6,H 18) 104.74 -0.000234 0.17 104.91 51. A(C 3,C 6,C 7) 112.56 -0.000028 0.07 112.63 52. A(C 7,C 6,H 18) 109.89 0.000088 -0.09 109.80 53. A(C 3,C 6,H 18) 109.43 0.000127 0.01 109.44 54. A(C 6,C 7,H 19) 117.37 0.000147 -0.07 117.30 55. A(C 0,C 7,C 6) 123.26 0.000032 0.02 123.27 56. A(C 0,C 7,H 19) 119.37 -0.000178 0.05 119.42 57. D(H 9,C 1,C 0,H 8) -70.06 0.000109 -0.69 -70.75 58. D(C 2,C 1,C 0,H 8) 167.03 0.000015 -0.59 166.44 59. D(C 2,C 1,C 0,C 7) -12.90 0.000024 -0.48 -13.38 60. D(H 10,C 1,C 0,C 7) -135.91 -0.000013 -0.44 -136.35 61. D(H 9,C 1,C 0,C 7) 110.01 0.000118 -0.58 109.43 62. D(C 3,C 2,C 1,H 9) -78.54 0.000000 0.54 -78.00 63. D(C 3,C 2,C 1,H 10) 166.53 0.000069 0.43 166.97 64. D(C 3,C 2,C 1,C 0) 43.75 -0.000032 0.51 44.26 65. D(H 11,C 2,C 1,H 9) 44.13 -0.000129 0.54 44.67 66. D(H 11,C 2,C 1,C 0) 166.41 -0.000160 0.52 166.93 67. D(H 11,C 2,C 1,H 10) -70.80 -0.000060 0.44 -70.36 68. D(C 4,C 3,C 2,H 12) -65.20 0.000016 -0.11 -65.31 69. D(C 4,C 3,C 2,C 1) 173.97 -0.000036 -0.03 173.94 70. D(C 6,C 3,C 2,C 1) -60.35 -0.000004 -0.10 -60.45 71. D(C 4,C 3,C 2,H 11) 51.27 -0.000064 0.01 51.28 72. D(C 6,C 3,C 2,H 12) 60.48 0.000049 -0.18 60.30 73. D(C 6,C 3,C 2,H 11) 176.95 -0.000031 -0.06 176.89 74. D(H 14,C 4,C 3,C 6) 57.12 0.000043 -0.22 56.90 75. D(H 14,C 4,C 3,C 2) -177.49 0.000019 -0.24 -177.72 76. D(C 5,C 4,C 3,H 13) 123.15 0.000029 -0.26 122.89 77. D(C 5,C 4,C 3,C 6) -121.61 0.000040 -0.25 -121.85 78. D(C 5,C 4,C 3,C 2) 3.79 0.000017 -0.26 3.53 79. D(H 16,C 5,C 4,H 14) 0.51 0.000012 -0.03 0.48 80. D(H 16,C 5,C 4,C 3) 179.19 0.000014 -0.01 179.18 81. D(H 15,C 5,C 4,H 14) -179.70 -0.000006 0.01 -179.69 82. D(H 15,C 5,C 4,C 3) -1.02 -0.000005 0.03 -0.99 83. D(H 17,C 6,C 3,C 2) 167.81 0.000012 -0.43 167.38 84. D(C 7,C 6,C 3,H 13) -71.17 -0.000007 -0.37 -71.54 85. D(C 7,C 6,C 3,C 4) 173.14 0.000014 -0.36 172.78 86. D(H 17,C 6,C 3,C 4) -63.92 -0.000007 -0.43 -64.35 87. D(C 7,C 6,C 3,C 2) 44.87 0.000033 -0.36 44.51 88. D(H 17,C 6,C 3,H 13) 51.77 -0.000028 -0.44 51.33 89. D(H 19,C 7,C 6,H 17) 41.86 -0.000103 0.70 42.56 90. D(H 19,C 7,C 6,C 3) 164.87 -0.000050 0.55 165.42 91. D(C 0,C 7,C 6,H 18) 107.36 0.000135 0.44 107.80 92. D(C 0,C 7,C 6,H 17) -137.88 -0.000124 0.59 -137.29 93. D(C 0,C 7,C 6,C 3) -14.87 -0.000071 0.45 -14.43 94. D(H 19,C 7,C 0,H 8) -1.40 -0.000015 -0.01 -1.41 95. D(H 19,C 7,C 0,C 1) 178.53 -0.000025 -0.12 178.41 96. D(C 6,C 7,C 0,H 8) 178.34 0.000007 0.10 178.44 97. D(C 6,C 7,C 0,C 1) -1.73 -0.000002 -0.01 -1.74 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.321 %) Internal coordinates : 0.000 s ( 0.362 %) B/P matrices and projection : 0.001 s (11.812 %) Hessian update/contruction : 0.000 s ( 3.897 %) Making the step : 0.001 s (10.145 %) Converting the step to Cartesian: 0.000 s ( 0.944 %) Storing new data : 0.000 s ( 0.362 %) Checking convergence : 0.000 s ( 0.382 %) Final printing : 0.004 s (71.756 %) Total time : 0.005 s Time for energy+gradient : 4.063 s Time for complete geometry iter : 4.668 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.285403 0.353773 -0.193549 C -1.687904 -1.025325 -0.287196 C -0.166061 -0.994754 -0.477884 C 0.493992 0.025925 0.458064 C 2.000679 0.027068 0.445632 C 2.805672 -0.714001 -0.335238 C -0.050007 1.443244 0.163223 C -1.545644 1.465468 -0.007908 H -3.381529 0.440755 -0.286151 H -1.950563 -1.603520 0.630340 H -2.167050 -1.585233 -1.120242 H 0.262016 -2.004270 -0.308025 H 0.070607 -0.721545 -1.530047 H 0.176781 -0.220825 1.500483 H 2.465318 0.739556 1.153349 H 2.412999 -1.439218 -1.065457 H 3.900895 -0.622763 -0.269411 H 0.248287 2.140049 0.977728 H 0.441352 1.846307 -0.753875 H -2.044438 2.449309 0.025481 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.318786 0.668533 -0.365755 1 C 6.0000 0 12.011 -3.189677 -1.937583 -0.542721 2 C 6.0000 0 12.011 -0.313810 -1.879813 -0.903069 3 C 6.0000 0 12.011 0.933509 0.048992 0.865615 4 C 6.0000 0 12.011 3.780735 0.051151 0.842122 5 C 6.0000 0 12.011 5.301951 -1.349266 -0.633508 6 C 6.0000 0 12.011 -0.094499 2.727336 0.308447 7 C 6.0000 0 12.011 -2.920845 2.769333 -0.014943 8 H 1.0000 0 1.008 -6.390164 0.832906 -0.540748 9 H 1.0000 0 1.008 -3.686030 -3.030214 1.191170 10 H 1.0000 0 1.008 -4.095131 -2.995656 -2.116950 11 H 1.0000 0 1.008 0.495138 -3.787522 -0.582082 12 H 1.0000 0 1.008 0.133429 -1.363522 -2.891369 13 H 1.0000 0 1.008 0.334067 -0.417300 2.835502 14 H 1.0000 0 1.008 4.658777 1.397558 2.179514 15 H 1.0000 0 1.008 4.559908 -2.719728 -2.013421 16 H 1.0000 0 1.008 7.371624 -1.176851 -0.509112 17 H 1.0000 0 1.008 0.469195 4.044107 1.847639 18 H 1.0000 0 1.008 0.834034 3.489015 -1.424617 19 H 1.0000 0 1.008 -3.863428 4.628523 0.048152 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.505883059599 0.00000000 0.00000000 C 2 1 0 1.534047902843 112.52579815 0.00000000 C 3 2 1 1.534096996575 111.36164272 44.26093050 C 4 3 2 1.506739108802 115.19567014 173.93864644 C 5 4 3 1.344229443502 127.09979051 3.52999422 C 4 3 2 1.546498483204 110.00436805 299.55140222 C 1 2 3 1.348173849087 123.09406987 346.61573844 H 1 2 3 1.103463967110 117.45867882 166.43879644 H 2 1 3 1.115872307705 109.26885495 122.80950857 H 2 1 3 1.112224361422 109.67446038 237.03419121 H 3 2 1 1.109605854469 110.21621306 166.93548429 H 3 2 1 1.112520513685 109.48094716 283.91655131 H 4 3 2 1.117204875777 107.46637041 54.85466449 H 5 4 3 1.106522658650 114.52600295 182.27648636 H 6 5 4 1.101522361316 122.31502448 359.00905946 H 6 5 4 1.100987153577 121.01740153 179.18042353 H 7 4 3 1.112625272586 109.88204299 167.38111656 H 7 4 3 1.115778405779 109.44253314 282.08506056 H 8 1 2 1.103563685317 119.42557028 178.41317748 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.845706572353 0.00000000 0.00000000 C 2 1 0 2.898930412690 112.52579815 0.00000000 C 3 2 1 2.899023186398 111.36164272 44.26093050 C 4 3 2 2.847324270904 115.19567014 173.93864644 C 5 4 3 2.540225509371 127.09979051 3.52999422 C 4 3 2 2.922458599781 110.00436805 299.55140222 C 1 2 3 2.547679355688 123.09406987 346.61573844 H 1 2 3 2.085244696487 117.45867882 166.43879644 H 2 1 3 2.108693061989 109.26885495 122.80950857 H 2 1 3 2.101799442562 109.67446038 237.03419121 H 3 2 1 2.096851181541 110.21621306 166.93548429 H 3 2 1 2.102359089234 109.48094716 283.91655131 H 4 3 2 2.111211250700 107.46637041 54.85466449 H 5 4 3 2.091024785827 114.52600295 182.27648636 H 6 5 4 2.081575593278 122.31502448 359.00905946 H 6 5 4 2.080564197225 121.01740153 179.18042353 H 7 4 3 2.102557054866 109.88204299 167.38111656 H 7 4 3 2.108515613065 109.44253314 282.08506056 H 8 1 2 2.085433136590 119.42557028 178.41317748 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 172 Number of shells ... 84 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 3570 Shell pairs after pre-screening ... 3388 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8801 la=0 lb=0: 1124 shell pairs la=1 lb=0: 1271 shell pairs la=1 lb=1: 385 shell pairs la=2 lb=0: 364 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.88 MB left = 4088.12 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.174493656859 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.593e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86298 Total number of batches ... 1359 Average number of points per batch ... 63 Average number of grid points per atom ... 4315 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -311.3832595948499034 0.00e+00 2.96e-04 1.88e-03 3.15e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -311.3833029826849383 -4.34e-05 1.51e-04 8.14e-04 3.19e-04 0.1 3 -311.3833071726986077 -4.19e-06 2.82e-05 1.88e-04 2.68e-05 0.1 4 -311.3833070905891987 8.21e-08 1.74e-05 1.54e-04 6.39e-05 0.1 5 -311.3833072252381839 -1.35e-07 9.24e-06 1.16e-04 2.47e-05 0.1 6 -311.3833072073985591 1.78e-08 6.54e-06 8.05e-05 5.04e-05 0.1 7 -311.3833072299971150 -2.26e-08 1.61e-06 1.04e-05 1.69e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.38330723156713 Eh -8473.17056 eV Components: Nuclear Repulsion : 360.17449365685917 Eh 9800.84624 eV Electronic Energy : -671.55780088842630 Eh -18274.01680 eV One Electron Energy: -1132.24311309065752 Eh -30809.90145 eV Two Electron Energy: 460.68531220223127 Eh 12535.88466 eV Virial components: Potential Energy : -618.93090705599161 Eh -16841.96621 eV Kinetic Energy : 307.54759982442442 Eh 8368.79565 eV Virial Ratio : 2.01247191462178 DFT components: N(Alpha) : 30.000020272882 electrons N(Beta) : 30.000020272882 electrons N(Total) : 60.000040545765 electrons E(X) : -45.335682577384 Eh E(C) : -1.968162844162 Eh E(XC) : -47.303845421546 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.2599e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0366e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6063e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.0214e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6875e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.3574e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018810788 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.402118019686 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000439521 0.000041318 -0.000041757 2 C : -0.000327425 -0.000315928 -0.000061413 3 C : -0.000047758 -0.000314041 -0.000131106 4 C : 0.000131008 0.000009176 0.000140275 5 C : 0.000453477 0.000000088 0.000140510 6 C : 0.000505926 -0.000162458 -0.000078500 7 C : 0.000020405 0.000411326 0.000062729 8 C : -0.000288047 0.000378299 0.000005841 9 H : -0.000117497 0.000017314 -0.000009461 10 H : -0.000090064 -0.000096238 0.000013347 11 H : -0.000078755 -0.000082906 -0.000043396 12 H : -0.000009333 -0.000128237 -0.000017893 13 H : -0.000017576 -0.000071490 -0.000083564 14 H : 0.000037879 -0.000008801 0.000083785 15 H : 0.000111615 0.000010217 0.000046946 16 H : 0.000123965 -0.000043593 -0.000033775 17 H : 0.000088218 -0.000016914 -0.000013609 18 H : 0.000006405 0.000129983 0.000050516 19 H : 0.000006808 0.000137474 -0.000029409 20 H : -0.000069727 0.000105413 -0.000000067 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 ... 0.0012873165 RMS gradient ... 0.0001661918 MAX gradient ... 0.0005059257 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000065082 0.000000767 0.000074585 2 C : 0.000472918 0.000401339 0.000047805 3 C : -0.000478600 0.000017767 -0.000142339 4 C : -0.000027737 -0.000046242 0.000074678 5 C : 0.000177729 -0.000064119 -0.000079513 6 C : -0.000251021 0.000084965 0.000068027 7 C : -0.000047272 -0.000352915 -0.000226523 8 C : 0.000248249 -0.000031188 -0.000051042 9 H : 0.000061599 -0.000086935 0.000013075 10 H : -0.000077622 -0.000055924 -0.000002243 11 H : -0.000037893 -0.000000915 -0.000051047 12 H : 0.000109598 0.000059707 0.000164568 13 H : -0.000012375 0.000026665 0.000005355 14 H : 0.000060371 -0.000010533 -0.000002907 15 H : -0.000039841 -0.000064959 -0.000035182 16 H : -0.000015811 0.000018259 0.000024831 17 H : -0.000043751 0.000068925 0.000079328 18 H : -0.000007452 -0.000025409 0.000041365 19 H : -0.000082358 0.000090861 0.000004323 20 H : -0.000073814 -0.000030114 -0.000007143 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001050478 -0.0000870051 -0.0000238779 Norm of the Cartesian gradient ... 0.0010640616 RMS gradient ... 0.0001373698 MAX gradient ... 0.0004785997 ------- TIMINGS ------- Total SCF gradient time .... 0.502 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 3.4%) RI-J Coulomb gradient .... 0.113 sec ( 22.6%) XC gradient .... 0.340 sec ( 67.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 97 Current Energy .... -311.402118020 Eh Current gradient norm .... 0.001064062 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 .... 0.999886519 Lowest eigenvalues of augmented Hessian: -0.000003538 0.003707533 0.015335590 0.018615328 0.026272378 Length of the computed step .... 0.015066555 The final length of the internal step .... 0.015066555 Converting the step to Cartesian space: Initial RMS(Int)= 0.0015297769 Transforming coordinates: Iter 0: RMS(Cart)= 0.0024163756 RMS(Int)= 0.0015295818 done Storing new coordinates .... done The predicted energy change is .... -0.000001769 Previously predicted energy change .... -0.000007596 Actually observed energy change .... -0.000009613 Ratio of predicted to observed change .... 1.265427892 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000096127 0.0000050000 NO RMS gradient 0.0000903940 0.0001000000 YES MAX gradient 0.0004210279 0.0003000000 NO RMS step 0.0015297769 0.0020000000 YES MAX step 0.0043805605 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.07 Max(Dihed) 0.25 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) 1.5059 -0.000261 0.0004 1.5062 2. B(C 2,C 1) 1.5340 -0.000421 0.0006 1.5347 3. B(C 3,C 2) 1.5341 -0.000163 0.0002 1.5343 4. B(C 4,C 3) 1.5067 -0.000173 0.0003 1.5070 5. B(C 5,C 4) 1.3442 -0.000379 0.0003 1.3445 6. B(C 6,C 3) 1.5465 -0.000171 0.0004 1.5469 7. B(C 7,C 0) 1.3482 -0.000185 0.0002 1.3483 8. B(C 7,C 6) 1.5056 -0.000235 0.0004 1.5060 9. B(H 8,C 0) 1.1035 -0.000069 0.0001 1.1036 10. B(H 9,C 1) 1.1159 0.000045 -0.0001 1.1158 11. B(H 10,C 1) 1.1122 0.000055 -0.0001 1.1121 12. B(H 11,C 2) 1.1096 0.000013 -0.0000 1.1096 13. B(H 12,C 2) 1.1125 -0.000000 -0.0000 1.1125 14. B(H 13,C 3) 1.1172 -0.000018 0.0000 1.1172 15. B(H 14,C 4) 1.1065 -0.000082 0.0001 1.1066 16. B(H 15,C 5) 1.1015 -0.000022 0.0000 1.1016 17. B(H 16,C 5) 1.1010 -0.000033 0.0001 1.1010 18. B(H 17,C 6) 1.1126 0.000013 -0.0000 1.1126 19. B(H 18,C 6) 1.1158 -0.000009 -0.0000 1.1157 20. B(H 19,C 7) 1.1036 0.000006 -0.0000 1.1036 21. A(C 7,C 0,H 8) 119.45 0.000094 -0.03 119.42 22. A(C 1,C 0,H 8) 117.46 -0.000074 0.03 117.49 23. A(C 1,C 0,C 7) 123.09 -0.000021 0.00 123.09 24. A(H 9,C 1,H 10) 104.69 -0.000015 0.05 104.74 25. A(C 0,C 1,H 9) 109.27 -0.000046 0.02 109.29 26. A(C 0,C 1,H 10) 109.67 -0.000044 0.01 109.68 27. A(C 0,C 1,C 2) 112.53 0.000091 -0.04 112.49 28. A(C 2,C 1,H 9) 110.25 0.000021 -0.04 110.21 29. A(C 2,C 1,H 10) 110.14 -0.000016 0.01 110.15 30. A(C 1,C 2,H 12) 109.48 0.000007 -0.02 109.46 31. A(C 3,C 2,H 12) 108.79 -0.000007 0.01 108.80 32. A(H 11,C 2,H 12) 106.63 0.000052 -0.01 106.61 33. A(C 3,C 2,H 11) 110.24 -0.000128 0.07 110.31 34. A(C 1,C 2,C 3) 111.36 -0.000029 -0.01 111.35 35. A(C 1,C 2,H 11) 110.22 0.000108 -0.03 110.19 36. A(C 2,C 3,C 4) 115.20 0.000050 -0.00 115.19 37. A(C 4,C 3,C 6) 110.46 -0.000014 -0.01 110.44 38. A(C 6,C 3,H 13) 106.29 0.000068 -0.00 106.28 39. A(C 4,C 3,H 13) 106.97 -0.000058 0.02 106.98 40. A(C 2,C 3,H 13) 107.47 0.000023 -0.01 107.45 41. A(C 2,C 3,C 6) 110.00 -0.000065 0.01 110.02 42. A(C 5,C 4,H 14) 118.36 0.000036 -0.00 118.36 43. A(C 3,C 4,H 14) 114.53 0.000024 0.01 114.54 44. A(C 3,C 4,C 5) 127.10 -0.000060 -0.01 127.09 45. A(H 15,C 5,H 16) 116.67 0.000092 -0.02 116.65 46. A(C 4,C 5,H 16) 121.02 -0.000132 0.03 121.05 47. A(C 4,C 5,H 15) 122.32 0.000039 -0.01 122.31 48. A(C 7,C 6,H 17) 109.90 -0.000022 0.01 109.91 49. A(C 3,C 6,H 17) 109.88 -0.000055 -0.01 109.87 50. A(H 17,C 6,H 18) 104.92 0.000007 0.04 104.96 51. A(C 3,C 6,C 7) 112.62 0.000043 0.02 112.64 52. A(C 7,C 6,H 18) 109.80 -0.000104 -0.01 109.79 53. A(C 3,C 6,H 18) 109.44 0.000129 -0.05 109.40 54. A(C 6,C 7,H 19) 117.30 0.000114 -0.04 117.27 55. A(C 0,C 7,C 6) 123.27 -0.000061 0.02 123.29 56. A(C 0,C 7,H 19) 119.43 -0.000052 0.02 119.45 57. D(H 9,C 1,C 0,H 8) -70.75 0.000044 -0.25 -71.00 58. D(C 2,C 1,C 0,H 8) 166.44 -0.000013 -0.18 166.26 59. D(C 2,C 1,C 0,C 7) -13.38 -0.000003 -0.19 -13.57 60. D(H 10,C 1,C 0,C 7) -136.35 -0.000014 -0.18 -136.53 61. D(H 9,C 1,C 0,C 7) 109.43 0.000053 -0.25 109.18 62. D(C 3,C 2,C 1,H 9) -78.00 0.000016 0.19 -77.80 63. D(C 3,C 2,C 1,H 10) 166.97 0.000031 0.15 167.12 64. D(C 3,C 2,C 1,C 0) 44.26 0.000036 0.16 44.42 65. D(H 11,C 2,C 1,H 9) 44.68 -0.000092 0.25 44.93 66. D(H 11,C 2,C 1,C 0) 166.94 -0.000072 0.22 167.15 67. D(H 11,C 2,C 1,H 10) -70.36 -0.000077 0.21 -70.15 68. D(C 4,C 3,C 2,H 12) -65.31 0.000009 -0.04 -65.35 69. D(C 4,C 3,C 2,C 1) 173.94 0.000024 -0.01 173.93 70. D(C 6,C 3,C 2,C 1) -60.45 -0.000010 -0.02 -60.47 71. D(C 4,C 3,C 2,H 11) 51.28 -0.000004 -0.01 51.26 72. D(C 6,C 3,C 2,H 12) 60.30 -0.000025 -0.05 60.25 73. D(C 6,C 3,C 2,H 11) 176.89 -0.000038 -0.02 176.87 74. D(H 14,C 4,C 3,C 6) 56.90 0.000049 -0.13 56.77 75. D(H 14,C 4,C 3,C 2) -177.72 -0.000011 -0.12 -177.85 76. D(C 5,C 4,C 3,H 13) 122.89 0.000003 -0.12 122.77 77. D(C 5,C 4,C 3,C 6) -121.85 0.000045 -0.13 -121.98 78. D(C 5,C 4,C 3,C 2) 3.53 -0.000015 -0.12 3.41 79. D(H 16,C 5,C 4,H 14) 0.48 0.000001 -0.00 0.47 80. D(H 16,C 5,C 4,C 3) 179.18 0.000005 -0.01 179.17 81. D(H 15,C 5,C 4,H 14) -179.69 -0.000003 0.01 -179.69 82. D(H 15,C 5,C 4,C 3) -0.99 0.000001 0.01 -0.99 83. D(H 17,C 6,C 3,C 2) 167.38 0.000001 -0.10 167.28 84. D(C 7,C 6,C 3,H 13) -71.54 0.000008 -0.11 -71.65 85. D(C 7,C 6,C 3,C 4) 172.78 0.000045 -0.12 172.66 86. D(H 17,C 6,C 3,C 4) -64.35 0.000007 -0.10 -64.46 87. D(C 7,C 6,C 3,C 2) 44.51 0.000039 -0.12 44.39 88. D(H 17,C 6,C 3,H 13) 51.33 -0.000031 -0.09 51.24 89. D(H 19,C 7,C 6,H 17) 42.56 0.000016 0.17 42.73 90. D(H 19,C 7,C 6,C 3) 165.43 -0.000040 0.17 165.60 91. D(C 0,C 7,C 6,H 18) 107.80 0.000083 0.05 107.86 92. D(C 0,C 7,C 6,H 17) -137.29 0.000020 0.11 -137.18 93. D(C 0,C 7,C 6,C 3) -14.42 -0.000036 0.11 -14.31 94. D(H 19,C 7,C 0,H 8) -1.41 0.000000 -0.01 -1.42 95. D(H 19,C 7,C 0,C 1) 178.41 -0.000009 -0.01 178.40 96. D(C 6,C 7,C 0,H 8) 178.44 -0.000003 0.05 178.49 97. D(C 6,C 7,C 0,C 1) -1.74 -0.000013 0.05 -1.69 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.861 %) Internal coordinates : 0.000 s ( 1.270 %) B/P matrices and projection : 0.001 s (26.517 %) Hessian update/contruction : 0.000 s ( 4.219 %) Making the step : 0.001 s (11.666 %) Converting the step to Cartesian: 0.000 s ( 0.947 %) Storing new data : 0.000 s ( 0.366 %) Checking convergence : 0.000 s ( 0.409 %) Final printing : 0.002 s (53.702 %) Total time : 0.005 s Time for energy+gradient : 4.091 s Time for complete geometry iter : 4.717 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.285803 0.353782 -0.194963 C -1.688267 -1.025848 -0.286314 C -0.165942 -0.994566 -0.478241 C 0.494199 0.025705 0.458352 C 2.001148 0.027447 0.445176 C 2.806067 -0.714522 -0.335403 C -0.050327 1.443594 0.164992 C -1.546100 1.465558 -0.008420 H -3.381767 0.441509 -0.289983 H -1.949133 -1.602042 0.632875 H -2.167794 -1.587419 -1.117851 H 0.261998 -2.004470 -0.310533 H 0.069378 -0.720059 -1.530362 H 0.177295 -0.222096 1.500628 H 2.466082 0.741047 1.151742 H 2.413046 -1.440713 -1.064513 H 3.901406 -0.623167 -0.270798 H 0.246726 2.139069 0.981035 H 0.442083 1.847443 -0.751159 H -2.044298 2.449750 0.023058 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.319541 0.668551 -0.368427 1 C 6.0000 0 12.011 -3.190362 -1.938572 -0.541054 2 C 6.0000 0 12.011 -0.313585 -1.879458 -0.903745 3 C 6.0000 0 12.011 0.933901 0.048575 0.866160 4 C 6.0000 0 12.011 3.781621 0.051867 0.841260 5 C 6.0000 0 12.011 5.302697 -1.350251 -0.633819 6 C 6.0000 0 12.011 -0.095105 2.727998 0.311790 7 C 6.0000 0 12.011 -2.921705 2.769504 -0.015912 8 H 1.0000 0 1.008 -6.390613 0.834332 -0.547988 9 H 1.0000 0 1.008 -3.683327 -3.027421 1.195960 10 H 1.0000 0 1.008 -4.096537 -2.999787 -2.112433 11 H 1.0000 0 1.008 0.495104 -3.787899 -0.586823 12 H 1.0000 0 1.008 0.131106 -1.360714 -2.891965 13 H 1.0000 0 1.008 0.335039 -0.419701 2.835777 14 H 1.0000 0 1.008 4.660220 1.400375 2.176477 15 H 1.0000 0 1.008 4.559997 -2.722553 -2.011637 16 H 1.0000 0 1.008 7.372589 -1.177615 -0.511734 17 H 1.0000 0 1.008 0.466245 4.042254 1.853888 18 H 1.0000 0 1.008 0.835417 3.491161 -1.419484 19 H 1.0000 0 1.008 -3.863163 4.629356 0.043574 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506244392381 0.00000000 0.00000000 C 2 1 0 1.534694393497 112.48386702 0.00000000 C 3 2 1 1.534257658217 111.34675548 44.42276065 C 4 3 2 1.507007125443 115.19385528 173.92796197 C 5 4 3 1.344512936469 127.09111921 3.40928972 C 4 3 2 1.546925907182 110.01705732 299.53279515 C 1 2 3 1.348334340160 123.09298127 346.42919695 H 1 2 3 1.103568144492 117.48799068 166.25553968 H 2 1 3 1.115776949579 109.28614683 122.74774010 H 2 1 3 1.112098745942 109.68259188 237.04190385 H 3 2 1 1.109578114310 110.18884391 167.15457157 H 3 2 1 1.112514582188 109.45799979 284.09232939 H 4 3 2 1.117216901764 107.45526663 54.83265333 H 5 4 3 1.106627517103 114.53712845 182.15392295 H 6 5 4 1.101553311872 122.30848064 359.01426420 H 6 5 4 1.101039512077 121.04538425 179.17442642 H 7 4 3 1.112588067833 109.86932383 167.27979261 H 7 4 3 1.115748226316 109.39790642 282.00578866 H 8 1 2 1.103551182395 119.44912730 178.40353331 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846389392355 0.00000000 0.00000000 C 2 1 0 2.900152102974 112.48386702 0.00000000 C 3 2 1 2.899326792902 111.34675548 44.42276065 C 4 3 2 2.847830748955 115.19385528 173.92796197 C 5 4 3 2.540761233440 127.09111921 3.40928972 C 4 3 2 2.923266314042 110.01705732 299.53279515 C 1 2 3 2.547982639865 123.09298127 346.42919695 H 1 2 3 2.085441563210 117.48799068 166.25553968 H 2 1 3 2.108512861247 109.28614683 122.74774010 H 2 1 3 2.101562063708 109.68259188 237.04190385 H 3 2 1 2.096798760240 110.18884391 167.15457157 H 3 2 1 2.102347880330 109.45799979 284.09232939 H 4 3 2 2.111233976522 107.45526663 54.83265333 H 5 4 3 2.091222939585 114.53712845 182.15392295 H 6 5 4 2.081634081352 122.30848064 359.01426420 H 6 5 4 2.080663140452 121.04538425 179.17442642 H 7 4 3 2.102486748072 109.86932383 167.27979261 H 7 4 3 2.108458582146 109.39790642 282.00578866 H 8 1 2 2.085409509491 119.44912730 178.40353331 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 172 Number of shells ... 84 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 3570 Shell pairs after pre-screening ... 3388 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8799 la=0 lb=0: 1124 shell pairs la=1 lb=0: 1271 shell pairs la=1 lb=1: 385 shell pairs la=2 lb=0: 364 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.88 MB left = 4088.12 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.114187177230 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.609e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86294 Total number of batches ... 1358 Average number of points per batch ... 63 Average number of grid points per atom ... 4315 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -311.3833069223862822 0.00e+00 1.09e-04 6.43e-04 8.81e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -311.3833121063976250 -5.18e-06 5.42e-05 2.83e-04 8.95e-05 0.1 3 -311.3833125933527981 -4.87e-07 2.06e-05 9.61e-05 2.60e-05 0.1 4 -311.3833125536756370 3.97e-08 1.34e-05 7.68e-05 6.07e-05 0.1 5 -311.3833126197642969 -6.61e-08 7.31e-06 6.80e-05 2.35e-05 0.1 6 -311.3833126092755492 1.05e-08 5.16e-06 4.25e-05 4.02e-05 0.1 7 -311.3833126233880648 -1.41e-08 1.02e-06 9.06e-06 1.56e-06 0.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.38331262194379 Eh -8473.17070 eV Components: Nuclear Repulsion : 360.11418717723041 Eh 9799.20522 eV Electronic Energy : -671.49749979917419 Eh -18272.37592 eV One Electron Energy: -1132.12359161114387 Eh -30806.64911 eV Two Electron Energy: 460.62609181196962 Eh 12534.27319 eV Virial components: Potential Energy : -618.92622150249440 Eh -16841.83871 eV Kinetic Energy : 307.54290888055067 Eh 8368.66801 eV Virial Ratio : 2.01248737535641 DFT components: N(Alpha) : 30.000021341835 electrons N(Beta) : 30.000021341835 electrons N(Total) : 60.000042683671 electrons E(X) : -45.334586503515 Eh E(C) : -1.968064308866 Eh E(XC) : -47.302650812381 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4113e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.0600e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0154e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.9851e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5586e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.7934e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.018807602 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.402120223502 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000439505 0.000041296 -0.000042146 2 C : -0.000327266 -0.000316018 -0.000061161 3 C : -0.000047818 -0.000314000 -0.000131236 4 C : 0.000131065 0.000009143 0.000140363 5 C : 0.000453453 0.000000250 0.000140319 6 C : 0.000505791 -0.000162454 -0.000078548 7 C : 0.000020493 0.000411356 0.000063204 8 C : -0.000288057 0.000378283 0.000005645 9 H : -0.000117462 0.000017352 -0.000009619 10 H : -0.000090058 -0.000096241 0.000013436 11 H : -0.000078722 -0.000082930 -0.000043272 12 H : -0.000009355 -0.000128246 -0.000018046 13 H : -0.000017669 -0.000071410 -0.000083591 14 H : 0.000037921 -0.000008880 0.000083858 15 H : 0.000111587 0.000010259 0.000046838 16 H : 0.000123910 -0.000043591 -0.000033745 17 H : 0.000088169 -0.000016917 -0.000013642 18 H : 0.000006370 0.000129904 0.000050697 19 H : 0.000006841 0.000137442 -0.000029181 20 H : -0.000069690 0.000105401 -0.000000172 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 ... 0.0012872399 RMS gradient ... 0.0001661820 MAX gradient ... 0.0005057914 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000013908 -0.000044328 0.000012558 2 C : 0.000150961 0.000092183 0.000068989 3 C : -0.000130126 -0.000046042 -0.000127604 4 C : -0.000043737 -0.000078095 0.000101370 5 C : 0.000081680 0.000076624 0.000054268 6 C : -0.000073739 -0.000055597 -0.000055133 7 C : 0.000079651 -0.000037866 -0.000157533 8 C : 0.000053740 0.000110573 -0.000021319 9 H : -0.000000512 -0.000037865 -0.000003131 10 H : -0.000019311 -0.000023103 -0.000013013 11 H : -0.000030177 0.000034421 -0.000023160 12 H : 0.000051932 0.000031121 0.000079031 13 H : -0.000022706 0.000016341 0.000009525 14 H : 0.000024400 -0.000008486 -0.000004742 15 H : 0.000000767 -0.000017084 -0.000001751 16 H : -0.000005577 0.000004380 0.000008452 17 H : -0.000002162 0.000039616 0.000040237 18 H : -0.000010946 -0.000056187 0.000062072 19 H : -0.000065067 0.000014062 -0.000011966 20 H : -0.000025163 -0.000014668 -0.000017150 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001056584 -0.0000914352 -0.0000240371 Norm of the Cartesian gradient ... 0.0004475359 RMS gradient ... 0.0000577766 MAX gradient ... 0.0001575333 ------- TIMINGS ------- Total SCF gradient time .... 0.500 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.017 sec ( 3.4%) RI-J Coulomb gradient .... 0.107 sec ( 21.4%) XC gradient .... 0.344 sec ( 68.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 30.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 20 Number of internal coordinates .... 97 Current Energy .... -311.402120224 Eh Current gradient norm .... 0.000447536 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 .... 0.999988486 Lowest eigenvalues of augmented Hessian: -0.000000700 0.003732036 0.014516118 0.017984638 0.026127453 Length of the computed step .... 0.004798789 The final length of the internal step .... 0.004798789 Converting the step to Cartesian space: Initial RMS(Int)= 0.0004872432 Transforming coordinates: Iter 0: RMS(Cart)= 0.0007074724 RMS(Int)= 0.0004871931 done Storing new coordinates .... done The predicted energy change is .... -0.000000350 Previously predicted energy change .... -0.000001769 Actually observed energy change .... -0.000002204 Ratio of predicted to observed change .... 1.245556959 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000022038 0.0000050000 YES RMS gradient 0.0000308145 0.0001000000 YES MAX gradient 0.0000981490 0.0003000000 YES RMS step 0.0004872432 0.0020000000 YES MAX step 0.0016139292 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.04 Max(Dihed) 0.09 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) 1.5062 -0.000054 0.0001 1.5064 2. B(C 2,C 1) 1.5347 -0.000098 0.0003 1.5350 3. B(C 3,C 2) 1.5343 -0.000014 0.0001 1.5343 4. B(C 4,C 3) 1.5070 0.000001 0.0000 1.5070 5. B(C 5,C 4) 1.3445 -0.000036 0.0001 1.3446 6. B(C 6,C 3) 1.5469 0.000004 0.0001 1.5470 7. B(C 7,C 0) 1.3483 0.000023 0.0000 1.3483 8. B(C 7,C 6) 1.5060 -0.000014 0.0001 1.5060 9. B(H 8,C 0) 1.1036 -0.000002 0.0000 1.1036 10. B(H 9,C 1) 1.1158 0.000005 -0.0000 1.1158 11. B(H 10,C 1) 1.1121 0.000013 -0.0000 1.1121 12. B(H 11,C 2) 1.1096 0.000003 -0.0000 1.1096 13. B(H 12,C 2) 1.1125 -0.000009 0.0000 1.1125 14. B(H 13,C 3) 1.1172 -0.000010 0.0000 1.1172 15. B(H 14,C 4) 1.1066 -0.000012 0.0000 1.1067 16. B(H 15,C 5) 1.1016 -0.000006 0.0000 1.1016 17. B(H 16,C 5) 1.1010 0.000003 0.0000 1.1010 18. B(H 17,C 6) 1.1126 0.000009 -0.0000 1.1126 19. B(H 18,C 6) 1.1157 -0.000015 0.0000 1.1158 20. B(H 19,C 7) 1.1036 -0.000002 0.0000 1.1036 21. A(C 7,C 0,H 8) 119.42 0.000041 -0.01 119.41 22. A(C 1,C 0,H 8) 117.49 -0.000038 0.01 117.50 23. A(C 1,C 0,C 7) 123.09 -0.000004 0.00 123.09 24. A(H 9,C 1,H 10) 104.74 0.000001 0.01 104.75 25. A(C 0,C 1,H 9) 109.29 -0.000006 -0.00 109.28 26. A(C 0,C 1,H 10) 109.68 -0.000055 0.02 109.71 27. A(C 0,C 1,C 2) 112.48 0.000050 -0.02 112.47 28. A(C 2,C 1,H 9) 110.21 -0.000001 -0.01 110.20 29. A(C 2,C 1,H 10) 110.15 0.000008 0.00 110.15 30. A(C 1,C 2,H 12) 109.46 -0.000006 -0.00 109.45 31. A(C 3,C 2,H 12) 108.80 0.000001 -0.00 108.79 32. A(H 11,C 2,H 12) 106.62 0.000029 -0.02 106.60 33. A(C 3,C 2,H 11) 110.31 -0.000057 0.04 110.34 34. A(C 1,C 2,C 3) 111.35 -0.000022 0.01 111.36 35. A(C 1,C 2,H 11) 110.19 0.000057 -0.02 110.17 36. A(C 2,C 3,C 4) 115.19 0.000033 -0.01 115.19 37. A(C 4,C 3,C 6) 110.44 -0.000022 0.01 110.45 38. A(C 6,C 3,H 13) 106.28 0.000039 -0.01 106.27 39. A(C 4,C 3,H 13) 106.98 -0.000023 0.01 106.99 40. A(C 2,C 3,H 13) 107.46 0.000007 -0.01 107.45 41. A(C 2,C 3,C 6) 110.02 -0.000030 0.01 110.03 42. A(C 5,C 4,H 14) 118.36 0.000026 -0.00 118.36 43. A(C 3,C 4,H 14) 114.54 0.000041 -0.01 114.53 44. A(C 3,C 4,C 5) 127.09 -0.000067 0.01 127.10 45. A(H 15,C 5,H 16) 116.65 0.000044 -0.01 116.63 46. A(C 4,C 5,H 16) 121.05 -0.000071 0.02 121.06 47. A(C 4,C 5,H 15) 122.31 0.000027 -0.01 122.30 48. A(C 7,C 6,H 17) 109.91 -0.000008 0.01 109.92 49. A(C 3,C 6,H 17) 109.87 -0.000056 0.02 109.89 50. A(H 17,C 6,H 18) 104.96 0.000054 -0.01 104.95 51. A(C 3,C 6,C 7) 112.63 0.000039 0.00 112.63 52. A(C 7,C 6,H 18) 109.79 -0.000082 0.01 109.79 53. A(C 3,C 6,H 18) 109.40 0.000054 -0.03 109.37 54. A(C 6,C 7,H 19) 117.27 0.000062 -0.02 117.25 55. A(C 0,C 7,C 6) 123.28 -0.000059 0.01 123.30 56. A(C 0,C 7,H 19) 119.45 -0.000003 0.01 119.45 57. D(H 9,C 1,C 0,H 8) -71.00 0.000016 -0.06 -71.06 58. D(C 2,C 1,C 0,H 8) 166.26 -0.000012 -0.03 166.23 59. D(C 2,C 1,C 0,C 7) -13.57 -0.000008 -0.06 -13.63 60. D(H 10,C 1,C 0,C 7) -136.53 -0.000012 -0.06 -136.59 61. D(H 9,C 1,C 0,C 7) 109.18 0.000021 -0.09 109.09 62. D(C 3,C 2,C 1,H 9) -77.80 0.000003 0.05 -77.75 63. D(C 3,C 2,C 1,H 10) 167.12 -0.000002 0.05 167.16 64. D(C 3,C 2,C 1,C 0) 44.42 0.000029 0.03 44.45 65. D(H 11,C 2,C 1,H 9) 44.93 -0.000045 0.09 45.02 66. D(H 11,C 2,C 1,C 0) 167.15 -0.000019 0.07 167.22 67. D(H 11,C 2,C 1,H 10) -70.15 -0.000050 0.09 -70.07 68. D(C 4,C 3,C 2,H 12) -65.35 0.000001 -0.00 -65.36 69. D(C 4,C 3,C 2,C 1) 173.93 0.000021 -0.00 173.93 70. D(C 6,C 3,C 2,C 1) -60.47 -0.000009 0.01 -60.46 71. D(C 4,C 3,C 2,H 11) 51.26 0.000004 -0.01 51.26 72. D(C 6,C 3,C 2,H 12) 60.25 -0.000029 0.01 60.26 73. D(C 6,C 3,C 2,H 11) 176.87 -0.000026 0.00 176.87 74. D(H 14,C 4,C 3,C 6) 56.77 0.000025 -0.06 56.71 75. D(H 14,C 4,C 3,C 2) -177.85 -0.000009 -0.05 -177.89 76. D(C 5,C 4,C 3,H 13) 122.77 0.000002 -0.05 122.72 77. D(C 5,C 4,C 3,C 6) -121.98 0.000024 -0.05 -122.03 78. D(C 5,C 4,C 3,C 2) 3.41 -0.000011 -0.04 3.37 79. D(H 16,C 5,C 4,H 14) 0.47 -0.000003 0.01 0.48 80. D(H 16,C 5,C 4,C 3) 179.17 -0.000001 0.00 179.17 81. D(H 15,C 5,C 4,H 14) -179.69 -0.000001 0.00 -179.68 82. D(H 15,C 5,C 4,C 3) -0.99 0.000001 -0.00 -0.99 83. D(H 17,C 6,C 3,C 2) 167.28 -0.000000 -0.01 167.27 84. D(C 7,C 6,C 3,H 13) -71.65 0.000010 -0.03 -71.67 85. D(C 7,C 6,C 3,C 4) 172.66 0.000027 -0.03 172.62 86. D(H 17,C 6,C 3,C 4) -64.46 0.000003 -0.00 -64.46 87. D(C 7,C 6,C 3,C 2) 44.39 0.000024 -0.03 44.36 88. D(H 17,C 6,C 3,H 13) 51.24 -0.000014 0.00 51.24 89. D(H 19,C 7,C 6,H 17) 42.73 0.000034 -0.01 42.72 90. D(H 19,C 7,C 6,C 3) 165.60 -0.000017 0.03 165.63 91. D(C 0,C 7,C 6,H 18) 107.86 0.000027 -0.03 107.83 92. D(C 0,C 7,C 6,H 17) -137.18 0.000041 -0.03 -137.21 93. D(C 0,C 7,C 6,C 3) -14.31 -0.000011 0.01 -14.31 94. D(H 19,C 7,C 0,H 8) -1.42 0.000003 -0.01 -1.43 95. D(H 19,C 7,C 0,C 1) 178.40 -0.000002 0.02 178.43 96. D(C 6,C 7,C 0,H 8) 178.49 -0.000004 0.02 178.50 97. D(C 6,C 7,C 0,C 1) -1.69 -0.000009 0.04 -1.64 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.724 %) Internal coordinates : 0.000 s ( 0.972 %) B/P matrices and projection : 0.002 s (32.362 %) Hessian update/contruction : 0.000 s ( 3.233 %) Making the step : 0.000 s ( 8.550 %) Converting the step to Cartesian: 0.000 s ( 0.777 %) Storing new data : 0.000 s ( 0.300 %) Checking convergence : 0.000 s ( 0.336 %) Final printing : 0.003 s (52.747 %) Total time : 0.006 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 9 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.285980 0.353763 -0.195471 C -1.688450 -1.026040 -0.286331 C -0.165875 -0.994419 -0.478295 C 0.494296 0.025829 0.458387 C 2.001284 0.027558 0.444898 C 2.806276 -0.714844 -0.335323 C -0.050515 1.443806 0.165603 C -1.546332 1.465471 -0.008244 H -3.381900 0.441800 -0.290971 H -1.948883 -1.601622 0.633331 H -2.167820 -1.588275 -1.117447 H 0.261853 -2.004529 -0.311355 H 0.069295 -0.719647 -1.530399 H 0.177477 -0.222214 1.500654 H 2.466284 0.741720 1.150914 H 2.413180 -1.441547 -1.063906 H 3.901649 -0.623576 -0.271126 H 0.246351 2.139381 0.981597 H 0.442229 1.847665 -0.750394 H -2.044418 2.449723 0.023198 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.319877 0.668515 -0.369387 1 C 6.0000 0 12.011 -3.190709 -1.938936 -0.541087 2 C 6.0000 0 12.011 -0.313458 -1.879180 -0.903847 3 C 6.0000 0 12.011 0.934083 0.048809 0.866226 4 C 6.0000 0 12.011 3.781879 0.052076 0.840736 5 C 6.0000 0 12.011 5.303093 -1.350859 -0.633669 6 C 6.0000 0 12.011 -0.095460 2.728397 0.312944 7 C 6.0000 0 12.011 -2.922145 2.769338 -0.015579 8 H 1.0000 0 1.008 -6.390864 0.834880 -0.549856 9 H 1.0000 0 1.008 -3.682856 -3.026628 1.196823 10 H 1.0000 0 1.008 -4.096587 -3.001404 -2.111669 11 H 1.0000 0 1.008 0.494830 -3.788010 -0.588376 12 H 1.0000 0 1.008 0.130949 -1.359935 -2.892034 13 H 1.0000 0 1.008 0.335383 -0.419923 2.835826 14 H 1.0000 0 1.008 4.660602 1.401647 2.174912 15 H 1.0000 0 1.008 4.560250 -2.724129 -2.010490 16 H 1.0000 0 1.008 7.373048 -1.178389 -0.512355 17 H 1.0000 0 1.008 0.465536 4.042845 1.854949 18 H 1.0000 0 1.008 0.835693 3.491580 -1.418039 19 H 1.0000 0 1.008 -3.863390 4.629306 0.043838 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506371274891 0.00000000 0.00000000 C 2 1 0 1.534954994472 112.46647365 0.00000000 C 3 2 1 1.534309227693 111.35536611 44.44977856 C 4 3 2 1.507049667604 115.18569434 173.92782403 C 5 4 3 1.344588119873 127.10129401 3.36610384 C 4 3 2 1.546997256025 110.02477190 299.54426152 C 1 2 3 1.348342577612 123.09319801 346.37369357 H 1 2 3 1.103589753187 117.50088793 166.22748437 H 2 1 3 1.115750221210 109.28216508 122.71574888 H 2 1 3 1.112050862393 109.70584214 237.03398359 H 3 2 1 1.109567893494 110.17025971 167.22042250 H 3 2 1 1.112531235618 109.45309133 284.12245314 H 4 3 2 1.117237610146 107.45052781 54.83266065 H 5 4 3 1.106666548901 114.53155097 182.10551849 H 6 5 4 1.101568708207 122.30289689 359.01216707 H 6 5 4 1.101041985299 121.06478933 179.17447472 H 7 4 3 1.112565063430 109.89379982 167.27435004 H 7 4 3 1.115773289865 109.36681831 281.98346443 H 8 1 2 1.103553542686 119.45441320 178.42574007 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846629165550 0.00000000 0.00000000 C 2 1 0 2.900644567447 112.46647365 0.00000000 C 3 2 1 2.899424245087 111.35536611 44.44977856 C 4 3 2 2.847911141989 115.18569434 173.92782403 C 5 4 3 2.540903309483 127.10129401 3.36610384 C 4 3 2 2.923401143814 110.02477190 299.54426152 C 1 2 3 2.547998206393 123.09319801 346.37369357 H 1 2 3 2.085482397726 117.50088793 166.22748437 H 2 1 3 2.108462351948 109.28216508 122.71574888 H 2 1 3 2.101471576914 109.70584214 237.03398359 H 3 2 1 2.096779445695 110.17025971 167.22042250 H 3 2 1 2.102379350751 109.45309133 284.12245314 H 4 3 2 2.111273109693 107.45052781 54.83266065 H 5 4 3 2.091296698994 114.53155097 182.10551849 H 6 5 4 2.081663176208 122.30289689 359.01216707 H 6 5 4 2.080667814163 121.06478933 179.17447472 H 7 4 3 2.102443276051 109.89379982 167.27435004 H 7 4 3 2.108505945389 109.36681831 281.98346443 H 8 1 2 2.085413969795 119.45441320 178.42574007 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 20 Number of basis functions ... 172 Number of shells ... 84 Maximum angular momentum ... 2 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 524 # of shells in Aux-J ... 180 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 84 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 3570 Shell pairs after pre-screening ... 3388 Total number of primitive shell pairs ... 12386 Primitive shell pairs kept ... 8799 la=0 lb=0: 1124 shell pairs la=1 lb=0: 1271 shell pairs la=1 lb=1: 385 shell pairs la=2 lb=0: 364 shell pairs la=2 lb=1: 210 shell pairs la=2 lb=2: 34 shell pairs Checking whether 4 symmetric matrices of dimension 172 fit in memory :Max Core in MB = 4096.00 MB in use = 7.88 MB left = 4088.12 MB needed = 0.45 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.093357734656 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.615e-04 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 86294 Total number of batches ... 1359 Average number of points per batch ... 63 Average number of grid points per atom ... 4315 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 22.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 524 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 60 Basis Dimension Dim .... 172 Nuclear Repulsion ENuc .... 360.0933577347 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 10.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -311.3833137967912990 0.00e+00 3.81e-05 1.97e-04 2.88e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -311.3833143410219009 -5.44e-07 1.82e-05 8.76e-05 2.81e-05 0.1 3 -311.3833143940444188 -5.30e-08 7.66e-06 6.86e-05 1.68e-05 0.1 4 -311.3833143868104116 7.23e-09 5.37e-06 5.80e-05 3.64e-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 : -311.38331439757883 Eh -8473.17075 eV Components: Nuclear Repulsion : 360.09335773465637 Eh 9798.63842 eV Electronic Energy : -671.47667213223508 Eh -18271.80917 eV One Electron Energy: -1132.08197198717880 Eh -30805.51658 eV Two Electron Energy: 460.60529985494367 Eh 12533.70741 eV Virial components: Potential Energy : -618.92484378973609 Eh -16841.80122 eV Kinetic Energy : 307.54152939215726 Eh 8368.63047 eV Virial Ratio : 2.01249192267794 DFT components: N(Alpha) : 30.000021507795 electrons N(Beta) : 30.000021507795 electrons N(Total) : 60.000043015590 electrons E(X) : -45.334266187971 Eh E(C) : -1.968033596830 Eh E(XC) : -47.302299784801 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.2340e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.8031e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.3728e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.2100e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.6424e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.8119e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.905047 -269.5300 1 2.0000 -9.900317 -269.4013 2 2.0000 -9.899062 -269.3672 3 2.0000 -9.898663 -269.3563 4 2.0000 -9.894485 -269.2426 5 2.0000 -9.891972 -269.1743 6 2.0000 -9.891412 -269.1590 7 2.0000 -9.889572 -269.1089 8 2.0000 -0.756954 -20.5978 9 2.0000 -0.696416 -18.9504 10 2.0000 -0.663180 -18.0461 11 2.0000 -0.637940 -17.3592 12 2.0000 -0.550905 -14.9909 13 2.0000 -0.548212 -14.9176 14 2.0000 -0.478939 -13.0326 15 2.0000 -0.454333 -12.3630 16 2.0000 -0.435761 -11.8577 17 2.0000 -0.408743 -11.1225 18 2.0000 -0.387946 -10.5565 19 2.0000 -0.371041 -10.0965 20 2.0000 -0.366859 -9.9827 21 2.0000 -0.346892 -9.4394 22 2.0000 -0.337784 -9.1916 23 2.0000 -0.335111 -9.1188 24 2.0000 -0.310038 -8.4365 25 2.0000 -0.286402 -7.7934 26 2.0000 -0.273432 -7.4405 27 2.0000 -0.269962 -7.3460 28 2.0000 -0.224584 -6.1112 29 2.0000 -0.209725 -5.7069 30 0.0000 -0.019450 -0.5293 31 0.0000 -0.013648 -0.3714 32 0.0000 0.035632 0.9696 33 0.0000 0.054335 1.4785 34 0.0000 0.066306 1.8043 35 0.0000 0.070099 1.9075 36 0.0000 0.086542 2.3549 37 0.0000 0.089757 2.4424 38 0.0000 0.108924 2.9640 39 0.0000 0.117805 3.2056 40 0.0000 0.123139 3.3508 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.102554 1 C : 0.070844 2 C : -0.006868 3 C : -0.086031 4 C : -0.038744 5 C : -0.055429 6 C : 0.060725 7 C : -0.062732 8 H : 0.000982 9 H : 0.026296 10 H : 0.020075 11 H : 0.019642 12 H : 0.023598 13 H : 0.023765 14 H : 0.003675 15 H : 0.026762 16 H : 0.026736 17 H : 0.019218 18 H : 0.030458 19 H : -0.000418 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.179333 s : 3.179333 pz : 1.011629 p : 2.891527 px : 0.892579 py : 0.987319 dz2 : 0.002269 d : 0.031694 dxz : 0.001918 dyz : 0.007144 dx2y2 : 0.012092 dxy : 0.008270 1 C s : 2.940711 s : 2.940711 pz : 0.989488 p : 2.955346 px : 0.973358 py : 0.992499 dz2 : 0.004607 d : 0.033099 dxz : 0.005799 dyz : 0.007956 dx2y2 : 0.007093 dxy : 0.007644 2 C s : 3.021025 s : 3.021025 pz : 1.004308 p : 2.953813 px : 0.976755 py : 0.972750 dz2 : 0.008456 d : 0.032031 dxz : 0.005551 dyz : 0.004047 dx2y2 : 0.007420 dxy : 0.006557 3 C s : 3.059636 s : 3.059636 pz : 1.016037 p : 2.985754 px : 0.971872 py : 0.997845 dz2 : 0.009186 d : 0.040641 dxz : 0.006209 dyz : 0.006730 dx2y2 : 0.010496 dxy : 0.008020 4 C s : 3.165825 s : 3.165825 pz : 0.942926 p : 2.840893 px : 0.962935 py : 0.935031 dz2 : 0.004866 d : 0.032027 dxz : 0.008091 dyz : 0.003964 dx2y2 : 0.007556 dxy : 0.007550 5 C s : 3.127648 s : 3.127648 pz : 0.988350 p : 2.905008 px : 0.922587 py : 0.994071 dz2 : 0.004197 d : 0.022773 dxz : 0.004142 dyz : 0.004030 dx2y2 : 0.006381 dxy : 0.004023 6 C s : 2.965206 s : 2.965206 pz : 0.993887 p : 2.941407 px : 0.974990 py : 0.972530 dz2 : 0.004495 d : 0.032662 dxz : 0.006368 dyz : 0.007688 dx2y2 : 0.007720 dxy : 0.006391 7 C s : 3.161870 s : 3.161870 pz : 1.015085 p : 2.869348 px : 0.955045 py : 0.899218 dz2 : 0.002299 d : 0.031515 dxz : 0.005285 dyz : 0.003699 dx2y2 : 0.010116 dxy : 0.010115 8 H s : 0.976915 s : 0.976915 pz : 0.005004 p : 0.022103 px : 0.013488 py : 0.003611 9 H s : 0.951489 s : 0.951489 pz : 0.010666 p : 0.022214 px : 0.004648 py : 0.006901 10 H s : 0.957951 s : 0.957951 pz : 0.009811 p : 0.021974 px : 0.005549 py : 0.006615 11 H s : 0.958620 s : 0.958620 pz : 0.004934 p : 0.021738 px : 0.005444 py : 0.011360 12 H s : 0.954747 s : 0.954747 pz : 0.011938 p : 0.021655 px : 0.004516 py : 0.005201 13 H s : 0.955254 s : 0.955254 pz : 0.011598 p : 0.020981 px : 0.004776 py : 0.004607 14 H s : 0.974187 s : 0.974187 pz : 0.008271 p : 0.022138 px : 0.005536 py : 0.008332 15 H s : 0.949924 s : 0.949924 pz : 0.008740 p : 0.023314 px : 0.005770 py : 0.008804 16 H s : 0.950200 s : 0.950200 pz : 0.004710 p : 0.023064 px : 0.013598 py : 0.004756 17 H s : 0.958845 s : 0.958845 pz : 0.009607 p : 0.021937 px : 0.004919 py : 0.007411 18 H s : 0.947494 s : 0.947494 pz : 0.010662 p : 0.022048 px : 0.006028 py : 0.005358 19 H s : 0.978255 s : 0.978255 pz : 0.004964 p : 0.022163 px : 0.005502 py : 0.011697 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.050310 1 C : -0.047421 2 C : -0.037326 3 C : -0.044158 4 C : -0.025794 5 C : -0.078121 6 C : -0.038070 7 C : -0.051155 8 H : 0.026732 9 H : 0.035983 10 H : 0.035565 11 H : 0.028328 12 H : 0.028520 13 H : 0.039102 14 H : 0.027708 15 H : 0.024192 16 H : 0.028201 17 H : 0.033484 18 H : 0.037208 19 H : 0.027331 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.881065 s : 2.881065 pz : 0.988149 p : 3.084992 px : 1.040685 py : 1.056158 dz2 : 0.005597 d : 0.084252 dxz : 0.003889 dyz : 0.014117 dx2y2 : 0.034520 dxy : 0.026129 1 C s : 2.841947 s : 2.841947 pz : 1.058129 p : 3.119102 px : 1.025477 py : 1.035496 dz2 : 0.013134 d : 0.086372 dxz : 0.013017 dyz : 0.020877 dx2y2 : 0.020877 dxy : 0.018467 2 C s : 2.846177 s : 2.846177 pz : 1.051296 p : 3.107805 px : 1.015387 py : 1.041122 dz2 : 0.021981 d : 0.083344 dxz : 0.012553 dyz : 0.011631 dx2y2 : 0.020921 dxy : 0.016257 3 C s : 2.844347 s : 2.844347 pz : 1.046669 p : 3.097971 px : 1.025352 py : 1.025950 dz2 : 0.023352 d : 0.101840 dxz : 0.014568 dyz : 0.016777 dx2y2 : 0.027837 dxy : 0.019306 4 C s : 2.887120 s : 2.887120 pz : 1.010824 p : 3.053117 px : 1.038445 py : 1.003847 dz2 : 0.012100 d : 0.085557 dxz : 0.020499 dyz : 0.011333 dx2y2 : 0.021591 dxy : 0.020034 5 C s : 2.894789 s : 2.894789 pz : 1.036306 p : 3.118964 px : 1.047608 py : 1.035051 dz2 : 0.010348 d : 0.064367 dxz : 0.012350 dyz : 0.011710 dx2y2 : 0.018134 dxy : 0.011825 6 C s : 2.847367 s : 2.847367 pz : 1.059078 p : 3.105136 px : 1.029068 py : 1.016991 dz2 : 0.012619 d : 0.085566 dxz : 0.015691 dyz : 0.019125 dx2y2 : 0.022577 dxy : 0.015555 7 C s : 2.880198 s : 2.880198 pz : 0.991194 p : 3.086763 px : 1.033611 py : 1.061957 dz2 : 0.005713 d : 0.084195 dxz : 0.010242 dyz : 0.007753 dx2y2 : 0.030953 dxy : 0.029534 8 H s : 0.906624 s : 0.906624 pz : 0.014807 p : 0.066645 px : 0.040168 py : 0.011670 9 H s : 0.899881 s : 0.899881 pz : 0.030754 p : 0.064136 px : 0.013702 py : 0.019680 10 H s : 0.900134 s : 0.900134 pz : 0.027551 p : 0.064301 px : 0.017509 py : 0.019241 11 H s : 0.906337 s : 0.906337 pz : 0.013142 p : 0.065334 px : 0.017042 py : 0.035150 12 H s : 0.906541 s : 0.906541 pz : 0.037118 p : 0.064939 px : 0.013812 py : 0.014009 13 H s : 0.895788 s : 0.895788 pz : 0.035964 p : 0.065110 px : 0.014819 py : 0.014326 14 H s : 0.906777 s : 0.906777 pz : 0.023862 p : 0.065514 px : 0.017324 py : 0.024328 15 H s : 0.907586 s : 0.907586 pz : 0.026137 p : 0.068222 px : 0.015873 py : 0.026212 16 H s : 0.904855 s : 0.904855 pz : 0.013034 p : 0.066944 px : 0.040614 py : 0.013296 17 H s : 0.901894 s : 0.901894 pz : 0.026975 p : 0.064622 px : 0.014325 py : 0.023322 18 H s : 0.898009 s : 0.898009 pz : 0.031173 p : 0.064782 px : 0.017836 py : 0.015773 19 H s : 0.905934 s : 0.905934 pz : 0.014689 p : 0.066735 px : 0.018178 py : 0.033867 ***************************** * 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 6.1026 6.0000 -0.1026 4.0308 4.0308 -0.0000 1 C 5.9292 6.0000 0.0708 3.9838 3.9838 0.0000 2 C 6.0069 6.0000 -0.0069 4.0785 4.0785 -0.0000 3 C 6.0860 6.0000 -0.0860 4.0901 4.0901 -0.0000 4 C 6.0387 6.0000 -0.0387 4.0466 4.0466 -0.0000 5 C 6.0554 6.0000 -0.0554 3.9539 3.9539 0.0000 6 C 5.9393 6.0000 0.0607 3.9274 3.9274 -0.0000 7 C 6.0627 6.0000 -0.0627 4.0097 4.0097 -0.0000 8 H 0.9990 1.0000 0.0010 0.9809 0.9809 -0.0000 9 H 0.9737 1.0000 0.0263 0.9791 0.9791 0.0000 10 H 0.9799 1.0000 0.0201 0.9773 0.9773 -0.0000 11 H 0.9804 1.0000 0.0196 0.9769 0.9769 0.0000 12 H 0.9764 1.0000 0.0236 0.9806 0.9806 -0.0000 13 H 0.9762 1.0000 0.0238 0.9700 0.9700 -0.0000 14 H 0.9963 1.0000 0.0037 0.9813 0.9813 -0.0000 15 H 0.9732 1.0000 0.0268 0.9878 0.9878 -0.0000 16 H 0.9733 1.0000 0.0267 0.9725 0.9725 -0.0000 17 H 0.9808 1.0000 0.0192 0.9803 0.9803 0.0000 18 H 0.9695 1.0000 0.0305 0.9885 0.9885 -0.0000 19 H 1.0004 1.0000 -0.0004 0.9801 0.9801 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0406 B( 0-C , 7-C ) : 1.9233 B( 0-C , 8-H ) : 0.9536 B( 1-C , 2-C ) : 1.0935 B( 1-C , 9-H ) : 0.9084 B( 1-C , 10-H ) : 0.9194 B( 2-C , 3-C ) : 1.0734 B( 2-C , 11-H ) : 0.9186 B( 2-C , 12-H ) : 0.9242 B( 3-C , 4-C ) : 1.0192 B( 3-C , 6-C ) : 1.0387 B( 3-C , 13-H ) : 0.8914 B( 4-C , 5-C ) : 2.0090 B( 4-C , 14-H ) : 0.9493 B( 5-C , 15-H ) : 0.9314 B( 5-C , 16-H ) : 0.9386 B( 6-C , 7-C ) : 1.0363 B( 6-C , 17-H ) : 0.9176 B( 6-C , 18-H ) : 0.9090 B( 7-C , 19-H ) : 0.9542 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.816 sec Sum of individual times .... 0.731 sec ( 89.6%) SCF preparation .... 0.398 sec ( 48.8%) Fock matrix formation .... 0.280 sec ( 34.3%) Startup .... 0.001 sec ( 0.4% of F) Split-RI-J .... 0.101 sec ( 35.9% of F) XC integration .... 0.236 sec ( 84.5% of F) Basis function eval. .... 0.077 sec ( 32.6% of XC) Density eval. .... 0.043 sec ( 18.1% of XC) XC-Functional eval. .... 0.013 sec ( 5.4% of XC) XC-Potential eval. .... 0.052 sec ( 22.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.003 sec ( 0.4%) Total Energy calculation .... 0.002 sec ( 0.3%) Population analysis .... 0.020 sec ( 2.5%) Orbital Transformation .... 0.004 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.006 sec ( 0.7%) SOSCF solution .... 0.017 sec ( 2.1%) Finished LeanSCF after 0.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.018806272 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.402120669106 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 20 Number of basis functions ... 172 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.083663 0.111690 -0.067673 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -311.3833143975788289 Eh Basis : AO X Y Z Electronic contribution: -0.980522470 1.198001356 0.627564286 Nuclear contribution : 0.906811565 -1.210590815 -0.578079088 ----------------------------------------- Total Dipole Moment : -0.073710905 -0.012589458 0.049485198 ----------------------------------------- Magnitude (a.u.) : 0.089669263 Magnitude (Debye) : 0.227921154 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.137295 0.048628 0.038361 Rotational constants in MHz : 4115.989508 1457.821527 1150.022945 Dipole components along the rotational axes: x,y,z [a.u.] : -0.068345 -0.011848 0.056826 x,y,z [Debye]: -0.173719 -0.030115 0.144440 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 8.8 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 49.700 sec (= 0.828 min) Startup calculation ... 10.217 sec (= 0.170 min) 20.6 % SCF iterations ... 24.918 sec (= 0.415 min) 50.1 % Property calculations ... 0.714 sec (= 0.012 min) 1.4 % SCF Gradient evaluation ... 13.807 sec (= 0.230 min) 27.8 % Geometry relaxation ... 0.044 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 56 seconds 271 msec