***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 14:23:40 2026 * Host name: algochem-pc1 * Process ID: 77581 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,18} *********************************** *************************************** The coordinates will be read from file: orca.xyz *************************************** Your calculation utilizes the atom-pairwise dispersion correction based on EEQ partial charges (D4) Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> | 3> %PAL NPROCS 10 END | 4> | 5> * xyzfile 0 1 orca.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... BFGS Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 66 Convergence Tolerances: Energy Change TolE .... 5.0000e-06 Eh Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr Max. Displacement TolMAXD .... 4.0000e-03 bohr RMS Displacement TolRMSD .... 2.0000e-03 bohr Strict Convergence .... False ------------------------------------------------------------------------------ ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------ The optimization will be done in redundant internal coordinates (2022) Making redundant internal coordinates ... (2022 redundants) done Evaluating the initial hessian ... (Almloef) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done The number of degrees of freedom .... 119 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.4841 0.442142 2. B(C 2,C 1) 1.5222 0.384490 3. B(C 3,C 2) 1.4784 0.451540 4. B(C 4,C 3) 1.3193 0.810238 5. B(C 5,C 4) 1.4368 0.526044 6. B(C 6,C 5) 1.3135 0.827593 7. B(C 7,C 2) 1.4862 0.438857 8. B(C 7,C 6) 1.4664 0.471842 9. B(C 8,C 7) 1.5139 0.396298 10. B(C 9,C 8) 1.5073 0.406051 11. B(C 9,C 0) 1.3446 0.738183 12. B(H 10,C 0) 1.0869 0.364216 13. B(H 11,C 1) 1.1084 0.336513 14. B(H 12,C 1) 1.1087 0.336159 15. B(H 13,C 2) 1.1267 0.314720 16. B(H 14,C 3) 1.0817 0.371195 17. B(H 15,C 4) 1.1004 0.346659 18. B(H 16,C 5) 1.0818 0.371050 19. B(H 17,C 6) 1.0863 0.364984 20. B(H 18,C 7) 1.1364 0.303718 21. B(H 19,C 8) 1.1082 0.336846 22. B(H 20,C 8) 1.0907 0.359153 23. B(H 21,C 9) 1.0797 0.374049 24. A(C 9,C 0,H 10) 118.6753 0.364246 25. A(C 1,C 0,H 10) 121.1828 0.334097 26. A(C 1,C 0,C 9) 120.1419 0.421521 27. A(C 2,C 1,H 12) 111.3368 0.322198 28. A(C 2,C 1,H 11) 105.3904 0.322254 29. A(H 11,C 1,H 12) 106.8440 0.284697 30. A(C 0,C 1,H 12) 113.5865 0.329690 31. A(C 0,C 1,H 11) 111.0626 0.329748 32. A(C 0,C 1,C 2) 108.3249 0.375882 33. A(C 7,C 2,H 13) 108.5444 0.325727 34. A(C 3,C 2,H 13) 104.9189 0.327258 35. A(C 1,C 2,H 13) 103.8512 0.318746 36. A(C 1,C 2,C 3) 109.2395 0.377251 37. A(C 1,C 2,C 7) 114.4013 0.375398 38. A(C 3,C 2,C 7) 114.8628 0.386010 39. A(C 4,C 3,H 14) 118.3719 0.371320 40. A(C 2,C 3,H 14) 116.9362 0.336327 41. A(C 2,C 3,C 4) 124.6919 0.430226 42. A(C 5,C 4,H 15) 121.5271 0.341093 43. A(C 3,C 4,H 15) 118.1217 0.366984 44. A(C 3,C 4,C 5) 120.3513 0.442227 45. A(C 6,C 5,H 16) 122.2971 0.372653 46. A(C 4,C 5,H 16) 118.8738 0.345003 47. A(C 4,C 5,C 6) 118.8290 0.443925 48. A(C 5,C 6,H 17) 116.6382 0.371596 49. A(C 7,C 6,H 17) 117.4988 0.337849 50. A(C 5,C 6,C 7) 125.8629 0.435297 51. A(C 6,C 7,C 8) 109.1122 0.382134 52. A(C 2,C 7,C 8) 113.1866 0.377365 53. A(C 2,C 7,C 6) 115.4005 0.388981 54. A(C 8,C 7,H 18) 103.7303 0.318468 55. A(C 6,C 7,H 18) 104.7554 0.327712 56. A(C 2,C 7,H 18) 109.6831 0.323828 57. A(C 7,C 8,C 9) 110.2240 0.372339 58. A(H 19,C 8,H 20) 108.2210 0.287694 59. A(C 9,C 8,H 20) 109.0806 0.328658 60. A(C 7,C 8,H 20) 112.3300 0.327343 61. A(C 9,C 8,H 19) 106.1544 0.325205 62. A(C 7,C 8,H 19) 110.6169 0.323909 63. A(C 0,C 9,C 8) 114.2772 0.415174 64. A(C 8,C 9,H 21) 122.6619 0.330872 65. A(C 0,C 9,H 21) 123.0609 0.365911 66. D(C 2,C 1,C 0,H 10) -132.0138 0.014423 67. D(H 11,C 1,C 0,H 10) -16.7276 0.014423 68. D(H 12,C 1,C 0,C 9) -76.2654 0.014423 69. D(C 2,C 1,C 0,C 9) 47.9865 0.014423 70. D(H 11,C 1,C 0,C 9) 163.2727 0.014423 71. D(C 3,C 2,C 1,H 11) 65.0349 0.011768 72. D(C 7,C 2,C 1,C 0) -45.6887 0.011768 73. D(C 7,C 2,C 1,H 11) -164.6249 0.011768 74. D(C 3,C 2,C 1,H 12) -50.4445 0.011768 75. D(C 3,C 2,C 1,C 0) -176.0289 0.011768 76. D(C 7,C 2,C 1,H 12) 79.8957 0.011768 77. D(C 4,C 3,C 2,H 13) -119.4450 0.015035 78. D(C 4,C 3,C 2,C 7) -0.3526 0.015035 79. D(H 14,C 3,C 2,C 1) -50.2631 0.015035 80. D(C 4,C 3,C 2,C 1) 129.7374 0.015035 81. D(H 14,C 3,C 2,C 7) 179.6469 0.015035 82. D(H 15,C 4,C 3,H 14) 0.0647 0.047570 83. D(C 5,C 4,C 3,H 14) -179.9358 0.047570 84. D(C 5,C 4,C 3,C 2) 0.0637 0.047570 85. D(H 15,C 4,C 3,C 2) -179.9358 0.047570 86. D(H 16,C 5,C 4,H 15) 0.0975 0.018882 87. D(H 16,C 5,C 4,C 3) -179.9020 0.018882 88. D(C 6,C 5,C 4,H 15) -179.9029 0.018882 89. D(C 6,C 5,C 4,C 3) 0.0976 0.018882 90. D(H 17,C 6,C 5,H 16) 0.0626 0.049864 91. D(C 7,C 6,C 5,C 4) 0.0628 0.049864 92. D(C 7,C 6,C 5,H 16) -179.9376 0.049864 93. D(H 17,C 6,C 5,C 4) -179.9370 0.049864 94. D(C 6,C 7,C 2,H 13) 117.5086 0.015218 95. D(C 6,C 7,C 2,C 3) 0.4604 0.015218 96. D(C 6,C 7,C 2,C 1) -127.0582 0.015218 97. D(C 8,C 7,C 6,H 17) 50.9021 0.016414 98. D(C 8,C 7,C 6,C 5) -129.0977 0.016414 99. D(C 2,C 7,C 6,H 17) 179.6453 0.016414 100. D(C 2,C 7,C 6,C 5) -0.3545 0.016414 101. D(C 8,C 7,C 2,H 13) -115.7865 0.015218 102. D(C 8,C 7,C 2,C 3) 127.1653 0.015218 103. D(H 18,C 7,C 6,C 5) 120.3520 0.016414 104. D(C 8,C 7,C 2,C 1) -0.3533 0.015218 105. D(H 19,C 8,C 7,H 18) 46.3503 0.012469 106. D(H 19,C 8,C 7,C 6) -64.8818 0.012469 107. D(H 19,C 8,C 7,C 2) 165.1563 0.012469 108. D(C 9,C 8,C 7,H 18) -70.7400 0.012469 109. D(C 9,C 8,C 7,C 6) 178.0279 0.012469 110. D(C 9,C 8,C 7,C 2) 48.0660 0.012469 111. D(H 21,C 9,C 8,H 19) 10.8080 0.012221 112. D(H 21,C 9,C 8,C 7) 130.6356 0.012221 113. D(C 0,C 9,C 8,H 20) 74.4066 0.012221 114. D(C 0,C 9,C 8,H 19) -169.1919 0.012221 115. D(C 0,C 9,C 8,C 7) -49.3643 0.012221 116. D(H 21,C 9,C 0,H 10) -0.0322 0.038743 117. D(H 21,C 9,C 0,C 1) 179.9675 0.038743 118. D(C 8,C 9,C 0,H 10) 179.9677 0.038743 119. D(C 8,C 9,C 0,C 1) -0.0325 0.038743 ----------------------------------------------------------------- Number of atoms .... 22 Number of degrees of freedom .... 119 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.380605 -0.242549 0.149695 C -1.449200 0.879662 0.424952 C -0.230248 0.721088 -0.472813 C 0.754566 1.774727 -0.147754 C 2.032805 1.558211 0.096482 C 2.563635 0.223619 0.056886 C 1.754961 -0.771457 -0.227907 C 0.322403 -0.657690 -0.519894 C -0.439775 -1.635363 0.349136 C -1.921281 -1.505430 0.103706 H -3.439952 -0.066440 -0.018039 H -1.900430 1.851023 0.139488 H -1.156877 0.962212 1.491258 H -0.613609 0.988662 -1.497906 H 0.389248 2.792227 -0.110380 H 2.670442 2.424395 0.328702 H 3.615051 0.073289 0.262594 H 2.193416 -1.765191 -0.247136 H 0.206146 -1.081050 -1.568010 H -0.174292 -2.679002 0.087639 H -0.240103 -1.488578 1.411326 H -2.556302 -2.356366 -0.092025 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.498691 -0.458351 0.282883 1 C 6.0000 0 12.011 -2.738591 1.662320 0.803043 2 C 6.0000 0 12.011 -0.435106 1.362659 -0.893487 3 C 6.0000 0 12.011 1.425923 3.353748 -0.279215 4 C 6.0000 0 12.011 3.841445 2.944592 0.182325 5 C 6.0000 0 12.011 4.844568 0.422579 0.107499 6 C 6.0000 0 12.011 3.316396 -1.457842 -0.430682 7 C 6.0000 0 12.011 0.609253 -1.242854 -0.982457 8 C 6.0000 0 12.011 -0.831054 -3.090388 0.659771 9 C 6.0000 0 12.011 -3.630695 -2.844850 0.195976 10 H 1.0000 0 1.008 -6.500567 -0.125553 -0.034089 11 H 1.0000 0 1.008 -3.591292 3.497927 0.263594 12 H 1.0000 0 1.008 -2.186181 1.818317 2.818069 13 H 1.0000 0 1.008 -1.159553 1.868300 -2.830632 14 H 1.0000 0 1.008 0.735572 5.276544 -0.208588 15 H 1.0000 0 1.008 5.046404 4.581443 0.621157 16 H 1.0000 0 1.008 6.831456 0.138496 0.496231 17 H 1.0000 0 1.008 4.144956 -3.335728 -0.467019 18 H 1.0000 0 1.008 0.389559 -2.042888 -2.963109 19 H 1.0000 0 1.008 -0.329364 -5.062580 0.165614 20 H 1.0000 0 1.008 -0.453729 -2.813005 2.667020 21 H 1.0000 0 1.008 -4.830711 -4.452886 -0.173902 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.484129111161 0.00000000 0.00000000 C 2 1 0 1.522160204119 108.32494171 0.00000000 C 3 2 1 1.478403568177 109.23947393 183.97113832 C 4 3 2 1.319251811851 124.69192233 129.73737150 C 5 4 3 1.436831283965 120.35126379 0.06372100 C 6 5 4 1.313482750896 118.82902223 0.09759578 C 7 6 5 1.466431642397 125.86293753 0.06284073 C 8 7 6 1.513926332261 109.11216326 230.90229594 C 1 2 3 1.344604754290 120.14191598 47.98647221 H 1 2 3 1.086906224587 121.18278847 227.98619984 H 2 1 3 1.108440526378 111.06262144 115.28621039 H 2 1 3 1.108727073930 113.58654303 235.74809130 H 3 2 1 1.126666392703 103.85115265 72.44639333 H 4 3 2 1.081739482038 116.93620520 309.73690377 H 5 4 3 1.100355303538 118.12165295 180.06421769 H 6 5 4 1.081845874060 118.87383728 180.09798762 H 7 6 5 1.086333192083 116.63824695 180.06301043 H 8 7 6 1.136352290931 104.75541857 120.35198371 H 9 8 7 1.108171587174 110.61687007 295.11823072 H 9 8 7 1.090716434234 112.32997626 56.16166387 H 10 1 2 1.079654746156 123.06094758 179.96751131 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.804597567474 0.00000000 0.00000000 C 2 1 0 2.876465917739 108.32494171 0.00000000 C 3 2 1 2.793777859266 109.23947393 183.97113832 C 4 3 2 2.493024626078 124.69192233 129.73737150 C 5 4 3 2.715217627344 120.35126379 0.06372100 C 6 5 4 2.482122680823 118.82902223 0.09759578 C 7 6 5 2.771154198246 125.86293753 0.06284073 C 8 7 6 2.860906154905 109.11216326 230.90229594 C 1 2 3 2.540934743976 120.14191598 47.98647221 H 1 2 3 2.053955097724 121.18278847 227.98619984 H 2 1 3 2.094649030594 111.06262144 115.28621039 H 2 1 3 2.095190526991 113.58654303 235.74809130 H 3 2 1 2.129090926501 103.85115265 72.44639333 H 4 3 2 2.044191369302 116.93620520 309.73690377 H 5 4 3 2.079370173695 118.12165295 180.06421769 H 6 5 4 2.044392421085 118.87383728 180.09798762 H 7 6 5 2.052872223226 116.63824695 180.06301043 H 8 7 6 2.147394621514 104.75541857 120.35198371 H 9 8 7 2.094140809151 110.61687007 295.11823072 H 9 8 7 2.061155350470 112.32997626 56.16166387 H 10 1 2 2.040251789424 123.06094758 179.96751131 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 22 Number of basis functions ... 200 Number of shells ... 96 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 ... 622 # of shells in Aux-J ... 210 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 = 96 => 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 ... 4656 Shell pairs after pre-screening ... 4394 Total number of primitive shell pairs ... 16456 Primitive shell pairs kept ... 11399 la=0 lb=0: 1407 shell pairs la=1 lb=0: 1628 shell pairs la=1 lb=1: 496 shell pairs la=2 lb=0: 506 shell pairs la=2 lb=1: 304 shell pairs la=2 lb=2: 53 shell pairs Checking whether 4 symmetric matrices of dimension 200 fit in memory :Max Core in MB = 4096.00 MB in use = 8.96 MB left = 4087.04 MB needed = 0.61 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 513.779853665543 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.348e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 97895 Total number of batches ... 1542 Average number of points per batch ... 63 Average number of grid points per atom ... 4450 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: 25.5 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 .... 622 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 72 Basis Dimension Dim .... 200 Nuclear Repulsion ENuc .... 513.7798536655 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 = 71.993427534 EX = -54.743352636 EC = -2.392887200 EX+EC = -57.136239837 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: 11.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -387.1975314831964852 0.00e+00 9.87e-03 5.97e-02 1.27e-01 0.700 0.2 2 -387.3033807373344644 -1.06e-01 7.21e-03 3.43e-02 5.86e-02 0.700 0.2 ***Turning on AO-DIIS*** 3 -387.3422309737891283 -3.89e-02 3.32e-03 2.07e-02 2.07e-02 0.700 0.2 4 -387.3650503131163987 -2.28e-02 6.16e-03 4.75e-02 9.09e-03 0.000 0.2 5 -387.4158356552095483 -5.08e-02 1.31e-03 1.10e-02 4.96e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -387.4162426509843726 -4.07e-04 5.34e-04 5.63e-03 1.12e-03 0.2 *** Restarting incremental Fock matrix formation *** 7 -387.4162685233301318 -2.59e-05 3.52e-04 3.09e-03 2.48e-04 0.2 8 -387.4162656643702576 2.86e-06 1.34e-04 1.15e-03 7.49e-04 0.2 9 -387.4162713500925292 -5.69e-06 1.57e-04 1.68e-03 1.48e-04 0.2 10 -387.4162714120060400 -6.19e-08 4.89e-05 3.56e-04 8.40e-05 0.2 11 -387.4162718924973206 -4.80e-07 5.42e-05 5.76e-04 6.17e-05 0.1 12 -387.4162717427274174 1.50e-07 2.83e-05 2.53e-04 1.05e-04 0.1 13 -387.4162719481231534 -2.05e-07 1.81e-05 1.88e-04 8.52e-06 0.1 14 -387.4162719559702737 -7.85e-09 9.76e-06 9.84e-05 1.17e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -387.41627195813362 Eh -10542.13271 eV Components: Nuclear Repulsion : 513.77985366554333 Eh 13980.66058 eV Electronic Energy : -901.19612562367695 Eh -24522.79329 eV One Electron Energy: -1540.44210391846764 Eh -41917.56070 eV Two Electron Energy: 639.24597829479069 Eh 17394.76740 eV Virial components: Potential Energy : -771.09120476518785 Eh -20982.45841 eV Kinetic Energy : 383.67493280705423 Eh 10440.32570 eV Virial Ratio : 2.00975132548720 DFT components: N(Alpha) : 35.999845694684 electrons N(Beta) : 35.999845694684 electrons N(Total) : 71.999691389368 electrons E(X) : -55.862433062407 Eh E(C) : -2.400351990941 Eh E(XC) : -58.262785053348 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.8471e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.8388e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.7602e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1214e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1656e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0167e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.900404 -269.4037 1 2.0000 -9.899305 -269.3738 2 2.0000 -9.896972 -269.3103 3 2.0000 -9.893774 -269.2233 4 2.0000 -9.887474 -269.0518 5 2.0000 -9.886635 -269.0290 6 2.0000 -9.883098 -268.9328 7 2.0000 -9.882728 -268.9227 8 2.0000 -9.881929 -268.9010 9 2.0000 -9.881059 -268.8773 10 2.0000 -0.788367 -21.4526 11 2.0000 -0.731364 -19.9014 12 2.0000 -0.695248 -18.9187 13 2.0000 -0.662352 -18.0235 14 2.0000 -0.635762 -17.3000 15 2.0000 -0.561540 -15.2803 16 2.0000 -0.537951 -14.6384 17 2.0000 -0.528890 -14.3918 18 2.0000 -0.463722 -12.6185 19 2.0000 -0.451848 -12.2954 20 2.0000 -0.443345 -12.0640 21 2.0000 -0.414976 -11.2921 22 2.0000 -0.407522 -11.0892 23 2.0000 -0.377827 -10.2812 24 2.0000 -0.375667 -10.2224 25 2.0000 -0.368061 -10.0155 26 2.0000 -0.338340 -9.2067 27 2.0000 -0.335281 -9.1235 28 2.0000 -0.322039 -8.7631 29 2.0000 -0.305271 -8.3068 30 2.0000 -0.300190 -8.1686 31 2.0000 -0.281383 -7.6568 32 2.0000 -0.270017 -7.3475 33 2.0000 -0.260723 -7.0946 34 2.0000 -0.214312 -5.8317 35 2.0000 -0.179788 -4.8923 36 0.0000 -0.053587 -1.4582 37 0.0000 -0.019617 -0.5338 38 0.0000 0.023086 0.6282 39 0.0000 0.058291 1.5862 40 0.0000 0.061015 1.6603 41 0.0000 0.062804 1.7090 42 0.0000 0.067366 1.8331 43 0.0000 0.071526 1.9463 44 0.0000 0.101377 2.7586 45 0.0000 0.112946 3.0734 46 0.0000 0.118762 3.2317 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.090380 1 C : 0.118412 2 C : -0.007273 3 C : -0.030509 4 C : -0.003192 5 C : 0.012410 6 C : -0.022590 7 C : 0.019354 8 C : 0.091787 9 C : -0.074083 10 H : -0.008664 11 H : 0.011506 12 H : 0.024838 13 H : 0.017140 14 H : -0.025503 15 H : -0.020215 16 H : -0.027454 17 H : -0.023102 18 H : 0.018795 19 H : 0.008934 20 H : 0.020949 21 H : -0.011160 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.186579 s : 3.186579 pz : 1.001776 p : 2.871021 px : 0.879847 py : 0.989398 dz2 : 0.002434 d : 0.032780 dxz : 0.002216 dyz : 0.006485 dx2y2 : 0.012009 dxy : 0.009636 1 C s : 2.913556 s : 2.913556 pz : 1.000189 p : 2.933747 px : 0.948316 py : 0.985242 dz2 : 0.009241 d : 0.034285 dxz : 0.006463 dyz : 0.004050 dx2y2 : 0.006637 dxy : 0.007893 2 C s : 2.933432 s : 2.933432 pz : 1.020818 p : 3.030408 px : 0.993203 py : 1.016387 dz2 : 0.008665 d : 0.043432 dxz : 0.008016 dyz : 0.006599 dx2y2 : 0.009283 dxy : 0.010869 3 C s : 3.189422 s : 3.189422 pz : 0.996167 p : 2.806452 px : 0.958997 py : 0.851288 dz2 : 0.003111 d : 0.034634 dxz : 0.007836 dyz : 0.001999 dx2y2 : 0.010676 dxy : 0.011012 4 C s : 3.154025 s : 3.154025 pz : 1.002725 p : 2.814209 px : 0.950913 py : 0.860571 dz2 : 0.002449 d : 0.034958 dxz : 0.005658 dyz : 0.004477 dx2y2 : 0.009948 dxy : 0.012426 5 C s : 3.161589 s : 3.161589 pz : 1.005933 p : 2.790830 px : 0.812697 py : 0.972200 dz2 : 0.002596 d : 0.035171 dxz : 0.002984 dyz : 0.006982 dx2y2 : 0.012910 dxy : 0.009700 6 C s : 3.188146 s : 3.188146 pz : 0.988921 p : 2.798926 px : 0.947891 py : 0.862115 dz2 : 0.003297 d : 0.035518 dxz : 0.006447 dyz : 0.003661 dx2y2 : 0.011322 dxy : 0.010791 7 C s : 2.921070 s : 2.921070 pz : 1.020127 p : 3.016007 px : 0.967952 py : 1.027927 dz2 : 0.008653 d : 0.043568 dxz : 0.006403 dyz : 0.008088 dx2y2 : 0.010920 dxy : 0.009505 8 C s : 2.925817 s : 2.925817 pz : 1.007040 p : 2.947839 px : 0.963866 py : 0.976934 dz2 : 0.009989 d : 0.034557 dxz : 0.006175 dyz : 0.003573 dx2y2 : 0.008790 dxy : 0.006029 9 C s : 3.202220 s : 3.202220 pz : 1.002526 p : 2.839808 px : 0.931922 py : 0.905361 dz2 : 0.002285 d : 0.032054 dxz : 0.004082 dyz : 0.004577 dx2y2 : 0.009421 dxy : 0.011689 10 H s : 0.985525 s : 0.985525 pz : 0.005533 p : 0.023139 px : 0.013410 py : 0.004197 11 H s : 0.966466 s : 0.966466 pz : 0.005272 p : 0.022028 px : 0.005862 py : 0.010895 12 H s : 0.952750 s : 0.952750 pz : 0.012707 p : 0.022412 px : 0.004839 py : 0.004866 13 H s : 0.961622 s : 0.961622 pz : 0.011329 p : 0.021238 px : 0.005503 py : 0.004405 14 H s : 1.001906 s : 1.001906 pz : 0.005405 p : 0.023597 px : 0.005359 py : 0.012833 15 H s : 0.997593 s : 0.997593 pz : 0.005445 p : 0.022622 px : 0.007395 py : 0.009783 16 H s : 1.004131 s : 1.004131 pz : 0.005539 p : 0.023323 px : 0.013745 py : 0.004039 17 H s : 0.999563 s : 0.999563 pz : 0.005313 p : 0.023539 px : 0.005614 py : 0.012612 18 H s : 0.960298 s : 0.960298 pz : 0.011469 p : 0.020908 px : 0.004486 py : 0.004953 19 H s : 0.969062 s : 0.969062 pz : 0.004946 p : 0.022004 px : 0.005170 py : 0.011888 20 H s : 0.955869 s : 0.955869 pz : 0.013099 p : 0.023181 px : 0.004984 py : 0.005098 21 H s : 0.987887 s : 0.987887 pz : 0.005756 p : 0.023273 px : 0.007048 py : 0.010469 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.043865 1 C : -0.035561 2 C : -0.036745 3 C : -0.017648 4 C : -0.055534 5 C : -0.054537 6 C : -0.013238 7 C : -0.038073 8 C : -0.032573 9 C : -0.041930 10 H : 0.020267 11 H : 0.033808 12 H : 0.036704 13 H : 0.045042 14 H : 0.022026 15 H : 0.028430 16 H : 0.026119 17 H : 0.023996 18 H : 0.047626 19 H : 0.030544 20 H : 0.033284 21 H : 0.021859 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.872700 s : 2.872700 pz : 0.982447 p : 3.082855 px : 1.029480 py : 1.070928 dz2 : 0.006234 d : 0.088310 dxz : 0.004078 dyz : 0.014177 dx2y2 : 0.033744 dxy : 0.030079 1 C s : 2.835608 s : 2.835608 pz : 1.045927 p : 3.109796 px : 1.026621 py : 1.037248 dz2 : 0.024203 d : 0.090157 dxz : 0.018215 dyz : 0.008945 dx2y2 : 0.016406 dxy : 0.022387 2 C s : 2.824399 s : 2.824399 pz : 1.042087 p : 3.101058 px : 1.018853 py : 1.040119 dz2 : 0.021989 d : 0.111288 dxz : 0.022246 dyz : 0.013689 dx2y2 : 0.023844 dxy : 0.029521 3 C s : 2.859636 s : 2.859636 pz : 0.969222 p : 3.064267 px : 1.072598 py : 1.022447 dz2 : 0.007733 d : 0.093746 dxz : 0.016829 dyz : 0.004375 dx2y2 : 0.030988 dxy : 0.033821 4 C s : 2.856746 s : 2.856746 pz : 0.994974 p : 3.103431 px : 1.080223 py : 1.028234 dz2 : 0.006378 d : 0.095357 dxz : 0.013069 dyz : 0.009626 dx2y2 : 0.029657 dxy : 0.036627 5 C s : 2.850435 s : 2.850435 pz : 0.997869 p : 3.107262 px : 1.041720 py : 1.067672 dz2 : 0.006802 d : 0.096840 dxz : 0.006479 dyz : 0.016146 dx2y2 : 0.038226 dxy : 0.029187 6 C s : 2.856417 s : 2.856417 pz : 0.964478 p : 3.060908 px : 1.036842 py : 1.059588 dz2 : 0.008099 d : 0.095913 dxz : 0.013976 dyz : 0.007916 dx2y2 : 0.034706 dxy : 0.031216 7 C s : 2.822932 s : 2.822932 pz : 1.040282 p : 3.102452 px : 1.033666 py : 1.028504 dz2 : 0.022671 d : 0.112689 dxz : 0.014768 dyz : 0.020391 dx2y2 : 0.030191 dxy : 0.024668 8 C s : 2.834171 s : 2.834171 pz : 1.050403 p : 3.108294 px : 1.023888 py : 1.034003 dz2 : 0.025825 d : 0.090108 dxz : 0.015064 dyz : 0.010067 dx2y2 : 0.024715 dxy : 0.014436 9 C s : 2.876443 s : 2.876443 pz : 0.982704 p : 3.080293 px : 1.022948 py : 1.074641 dz2 : 0.005792 d : 0.085194 dxz : 0.007880 dyz : 0.009945 dx2y2 : 0.030033 dxy : 0.031544 10 H s : 0.909383 s : 0.909383 pz : 0.016620 p : 0.070351 px : 0.040673 py : 0.013058 11 H s : 0.901462 s : 0.901462 pz : 0.014296 p : 0.064730 px : 0.017592 py : 0.032841 12 H s : 0.897161 s : 0.897161 pz : 0.038864 p : 0.066136 px : 0.014607 py : 0.012665 13 H s : 0.890988 s : 0.890988 pz : 0.034237 p : 0.063970 px : 0.016025 py : 0.013708 14 H s : 0.906854 s : 0.906854 pz : 0.016397 p : 0.071119 px : 0.015590 py : 0.039132 15 H s : 0.905220 s : 0.905220 pz : 0.015804 p : 0.066350 px : 0.020712 py : 0.029835 16 H s : 0.904602 s : 0.904602 pz : 0.016417 p : 0.069279 px : 0.039802 py : 0.013060 17 H s : 0.905744 s : 0.905744 pz : 0.015974 p : 0.070261 px : 0.017979 py : 0.036308 18 H s : 0.890353 s : 0.890353 pz : 0.034167 p : 0.062021 px : 0.012848 py : 0.015007 19 H s : 0.904257 s : 0.904257 pz : 0.013642 p : 0.065199 px : 0.015195 py : 0.036361 20 H s : 0.897130 s : 0.897130 pz : 0.040586 p : 0.069586 px : 0.015191 py : 0.013810 21 H s : 0.906365 s : 0.906365 pz : 0.017270 p : 0.071776 px : 0.024381 py : 0.030125 ***************************** * 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 6.0904 6.0000 -0.0904 3.9920 3.9920 0.0000 1 C 5.8816 6.0000 0.1184 3.9953 3.9953 -0.0000 2 C 6.0073 6.0000 -0.0073 4.0220 4.0220 -0.0000 3 C 6.0305 6.0000 -0.0305 3.9477 3.9477 -0.0000 4 C 6.0032 6.0000 -0.0032 3.8641 3.8641 0.0000 5 C 5.9876 6.0000 0.0124 3.8464 3.8464 -0.0000 6 C 6.0226 6.0000 -0.0226 3.9270 3.9270 0.0000 7 C 5.9806 6.0000 0.0194 4.0172 4.0172 -0.0000 8 C 5.9082 6.0000 0.0918 4.0160 4.0160 0.0000 9 C 6.0741 6.0000 -0.0741 3.9840 3.9840 0.0000 10 H 1.0087 1.0000 -0.0087 0.9816 0.9816 0.0000 11 H 0.9885 1.0000 0.0115 0.9785 0.9785 0.0000 12 H 0.9752 1.0000 0.0248 0.9851 0.9851 -0.0000 13 H 0.9829 1.0000 0.0171 0.9673 0.9673 -0.0000 14 H 1.0255 1.0000 -0.0255 0.9842 0.9842 -0.0000 15 H 1.0202 1.0000 -0.0202 0.9755 0.9755 0.0000 16 H 1.0275 1.0000 -0.0275 0.9751 0.9751 -0.0000 17 H 1.0231 1.0000 -0.0231 0.9855 0.9855 -0.0000 18 H 0.9812 1.0000 0.0188 0.9684 0.9684 0.0000 19 H 0.9911 1.0000 0.0089 0.9800 0.9800 -0.0000 20 H 0.9791 1.0000 0.0209 0.9832 0.9832 0.0000 21 H 1.0112 1.0000 -0.0112 0.9820 0.9820 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0599 B( 0-C , 9-C ) : 1.8814 B( 0-C , 10-H ) : 0.9769 B( 1-C , 2-C ) : 1.0865 B( 1-C , 11-H ) : 0.9166 B( 1-C , 12-H ) : 0.8886 B( 2-C , 3-C ) : 1.0029 B( 2-C , 7-C ) : 1.0103 B( 2-C , 13-H ) : 0.8497 B( 3-C , 4-C ) : 1.8169 B( 3-C , 6-C ) : 0.1097 B( 3-C , 14-H ) : 0.9689 B( 4-C , 5-C ) : 1.0297 B( 4-C , 15-H ) : 0.9708 B( 5-C , 6-C ) : 1.7972 B( 5-C , 16-H ) : 0.9817 B( 6-C , 7-C ) : 1.0044 B( 6-C , 17-H ) : 0.9689 B( 7-C , 8-C ) : 1.0987 B( 7-C , 18-H ) : 0.8502 B( 8-C , 9-C ) : 1.0519 B( 8-C , 19-H ) : 0.9202 B( 8-C , 20-H ) : 0.8876 B( 9-C , 21-H ) : 0.9839 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.984 sec Sum of individual times .... 2.826 sec ( 94.7%) SCF preparation .... 0.416 sec ( 13.9%) Fock matrix formation .... 2.177 sec ( 73.0%) Startup .... 0.003 sec ( 0.1% of F) Split-RI-J .... 0.747 sec ( 34.3% of F) XC integration .... 1.505 sec ( 69.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.423 sec ( 28.1% of XC) Density eval. .... 0.265 sec ( 17.6% of XC) XC-Functional eval. .... 0.063 sec ( 4.2% of XC) XC-Potential eval. .... 0.361 sec ( 24.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.025 sec ( 0.8%) Total Energy calculation .... 0.012 sec ( 0.4%) Population analysis .... 0.015 sec ( 0.5%) Orbital Transformation .... 0.024 sec ( 0.8%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.088 sec ( 2.9%) SOSCF solution .... 0.069 sec ( 2.3%) Finished LeanSCF after 3.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.025416475 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -387.441688433143 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000541762 -0.000022205 0.000061518 2 C : -0.000428329 0.000298967 0.000138060 3 C : -0.000098454 0.000227145 -0.000150820 4 C : 0.000178297 0.000543031 -0.000056662 5 C : 0.000446434 0.000364224 0.000036019 6 C : 0.000576246 0.000027935 0.000026700 7 C : 0.000502173 -0.000267276 -0.000082189 8 C : 0.000084284 -0.000222892 -0.000168899 9 C : -0.000113892 -0.000512612 0.000114612 10 C : -0.000410000 -0.000370728 0.000050390 11 H : -0.000140073 0.000001108 0.000003353 12 H : -0.000116621 0.000106232 0.000020072 13 H : -0.000119134 0.000076778 0.000101711 14 H : -0.000049148 0.000099622 -0.000111058 15 H : 0.000021370 0.000161478 -0.000005147 16 H : 0.000083709 0.000092457 0.000023512 17 H : 0.000123483 -0.000010342 0.000020641 18 H : 0.000125615 -0.000101951 -0.000012974 19 H : 0.000031639 -0.000100534 -0.000116216 20 H : -0.000014971 -0.000158056 0.000015962 21 H : -0.000041424 -0.000134958 0.000091696 22 H : -0.000099440 -0.000097423 -0.000000283 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 ... 0.0017221122 RMS gradient ... 0.0002119774 MAX gradient ... 0.0005762459 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.015393409 0.009777666 -0.004626266 2 C : 0.012203349 -0.009166701 0.005439481 3 C : 0.009221572 -0.031317104 0.019747756 4 C : 0.016349307 -0.012964976 0.003586262 5 C : -0.026456553 -0.016759177 -0.007807520 6 C : -0.019669757 -0.023986096 -0.007201081 7 C : -0.007146734 0.033132449 0.003673468 8 C : -0.006184846 0.032915355 0.024624516 9 C : 0.025103446 0.031199512 0.009505044 10 C : -0.015479165 -0.020907439 -0.008420031 11 H : 0.010952091 -0.005845429 0.001374742 12 H : 0.003589162 -0.000820597 -0.005847103 13 H : -0.001085775 0.002951055 -0.002922128 14 H : -0.001613873 0.003132720 -0.005681619 15 H : 0.007831703 -0.013306983 -0.000233622 16 H : -0.003871631 0.001702438 -0.000710853 17 H : -0.012338599 0.004145472 -0.002218308 18 H : -0.000217103 0.013584369 0.001155504 19 H : 0.000608506 -0.006294191 -0.009547656 20 H : -0.008804812 0.000048262 -0.003861953 21 H : -0.006252454 -0.002693823 -0.012971591 22 H : 0.007868761 0.011473218 0.002942959 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0002137008 0.0002598683 -0.0004375010 Norm of the Cartesian gradient ... 0.1069239478 RMS gradient ... 0.0131614282 MAX gradient ... 0.0331324486 ------- TIMINGS ------- Total SCF gradient time .... 1.025 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.045 sec ( 4.4%) RI-J Coulomb gradient .... 0.237 sec ( 23.1%) XC gradient .... 0.705 sec ( 68.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 119 Current Energy .... -387.441688433 Eh Current gradient norm .... 0.106923948 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 .... 0.970012246 Lowest eigenvalues of augmented Hessian: -0.025465875 0.015156648 0.020120291 0.022513511 0.024309110 Length of the computed step .... 0.250570083 The final length of the internal step .... 0.250570083 Converting the step to Cartesian space: Initial RMS(Int)= 0.0229697218 Transforming coordinates: Iter 0: RMS(Cart)= 0.0539955051 RMS(Int)= 1.1511148525 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0102976984 0.0001000000 NO MAX gradient 0.0484392658 0.0003000000 NO RMS step 0.0229697218 0.0020000000 NO MAX step 0.1011420181 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0535 Max(Angles) 2.24 Max(Dihed) 2.19 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) 1.4841 -0.012678 0.0131 1.4973 2. B(C 2,C 1) 1.5222 -0.026133 0.0333 1.5555 3. B(C 3,C 2) 1.4784 -0.024602 0.0263 1.5047 4. B(C 4,C 3) 1.3193 -0.042297 0.0269 1.3461 5. B(C 5,C 4) 1.4368 -0.025800 0.0258 1.4626 6. B(C 6,C 5) 1.3135 -0.048439 0.0306 1.3441 7. B(C 7,C 2) 1.4862 -0.046973 0.0535 1.5397 8. B(C 7,C 6) 1.4664 -0.029630 0.0315 1.4979 9. B(C 8,C 7) 1.5139 -0.023546 0.0310 1.5450 10. B(C 9,C 8) 1.5073 -0.008333 0.0103 1.5176 11. B(C 9,C 0) 1.3446 -0.009922 0.0061 1.3507 12. B(H 10,C 0) 1.0869 -0.011834 0.0161 1.1030 13. B(H 11,C 1) 1.1084 -0.000674 0.0010 1.1094 14. B(H 12,C 1) 1.1087 -0.002882 0.0042 1.1129 15. B(H 13,C 2) 1.1267 0.006464 -0.0101 1.1166 16. B(H 14,C 3) 1.0817 -0.015168 0.0202 1.1020 17. B(H 15,C 4) 1.1004 -0.001052 0.0015 1.1019 18. B(H 16,C 5) 1.0818 -0.012990 0.0173 1.0992 19. B(H 17,C 6) 1.0863 -0.012536 0.0170 1.1033 20. B(H 18,C 7) 1.1364 0.011087 -0.0178 1.1185 21. B(H 19,C 8) 1.1082 -0.001244 0.0018 1.1100 22. B(H 20,C 8) 1.0907 -0.014136 0.0194 1.1102 23. B(H 21,C 9) 1.0797 -0.014203 0.0188 1.0985 24. A(C 9,C 0,H 10) 118.68 -0.007127 0.95 119.63 25. A(C 1,C 0,H 10) 121.18 0.001096 -0.28 120.91 26. A(C 1,C 0,C 9) 120.14 0.006031 -0.68 119.46 27. A(C 2,C 1,H 12) 111.34 0.004013 -1.25 110.09 28. A(C 2,C 1,H 11) 105.39 -0.002774 1.64 107.03 29. A(H 11,C 1,H 12) 106.84 -0.000242 -0.49 106.36 30. A(C 0,C 1,H 12) 113.59 0.005871 -1.61 111.98 31. A(C 0,C 1,H 11) 111.06 0.001701 0.08 111.14 32. A(C 0,C 1,C 2) 108.32 -0.008946 1.82 110.14 33. A(C 7,C 2,H 13) 108.54 0.001548 -0.25 108.30 34. A(C 3,C 2,H 13) 104.92 -0.000470 0.36 105.28 35. A(C 1,C 2,H 13) 103.85 -0.000645 0.04 103.89 36. A(C 1,C 2,C 3) 109.24 -0.004104 0.60 109.84 37. A(C 1,C 2,C 7) 114.40 0.005929 -0.78 113.62 38. A(C 3,C 2,C 7) 114.86 -0.002465 0.10 114.96 39. A(C 4,C 3,H 14) 118.37 -0.004117 0.62 118.99 40. A(C 2,C 3,H 14) 116.94 0.001726 -0.25 116.69 41. A(C 2,C 3,C 4) 124.69 0.002391 -0.37 124.33 42. A(C 5,C 4,H 15) 121.53 0.004974 -0.85 120.68 43. A(C 3,C 4,H 15) 118.12 -0.003684 0.47 118.59 44. A(C 3,C 4,C 5) 120.35 -0.001290 0.38 120.73 45. A(C 6,C 5,H 16) 122.30 0.004534 -0.77 121.53 46. A(C 4,C 5,H 16) 118.87 -0.000327 -0.08 118.80 47. A(C 4,C 5,C 6) 118.83 -0.004207 0.85 119.68 48. A(C 5,C 6,H 17) 116.64 -0.009532 1.25 117.89 49. A(C 7,C 6,H 17) 117.50 0.001478 -0.37 117.13 50. A(C 5,C 6,C 7) 125.86 0.008054 -0.89 124.98 51. A(C 6,C 7,C 8) 109.11 -0.002492 0.60 109.71 52. A(C 2,C 7,C 8) 113.19 0.004670 -0.38 112.81 53. A(C 2,C 7,C 6) 115.40 -0.002486 -0.07 115.33 54. A(C 8,C 7,H 18) 103.73 -0.000920 0.15 103.88 55. A(C 6,C 7,H 18) 104.76 -0.001319 0.40 105.15 56. A(C 2,C 7,H 18) 109.68 0.002312 -0.63 109.05 57. A(C 7,C 8,C 9) 110.22 -0.002615 0.77 110.99 58. A(H 19,C 8,H 20) 108.22 0.003640 -1.01 107.21 59. A(C 9,C 8,H 20) 109.08 -0.003171 0.05 109.13 60. A(C 7,C 8,H 20) 112.33 0.005042 -1.44 110.89 61. A(C 9,C 8,H 19) 106.15 -0.007637 2.24 108.39 62. A(C 7,C 8,H 19) 110.62 0.004050 -0.42 110.20 63. A(C 0,C 9,C 8) 114.28 -0.013516 2.12 116.40 64. A(C 8,C 9,H 21) 122.66 0.007287 -1.19 121.47 65. A(C 0,C 9,H 21) 123.06 0.006230 -0.93 122.13 66. D(C 2,C 1,C 0,H 10) -132.01 0.002287 -1.02 -133.03 67. D(H 11,C 1,C 0,H 10) -16.73 -0.005330 2.06 -14.67 68. D(H 12,C 1,C 0,C 9) -76.27 -0.000199 0.08 -76.18 69. D(C 2,C 1,C 0,C 9) 47.99 0.002354 -1.29 46.70 70. D(H 11,C 1,C 0,C 9) 163.27 -0.005263 1.79 165.06 71. D(C 3,C 2,C 1,H 11) 65.03 0.001763 -0.66 64.38 72. D(C 7,C 2,C 1,C 0) -45.69 -0.004252 1.22 -44.47 73. D(C 7,C 2,C 1,H 11) -164.62 -0.000309 -0.65 -165.27 74. D(C 3,C 2,C 1,H 12) -50.44 0.001641 -0.39 -50.84 75. D(C 3,C 2,C 1,C 0) -176.03 -0.002180 1.21 -174.82 76. D(C 7,C 2,C 1,H 12) 79.90 -0.000431 -0.38 79.51 77. D(C 4,C 3,C 2,H 13) -119.44 -0.000802 -0.04 -119.49 78. D(C 4,C 3,C 2,C 7) -0.35 -0.000592 -0.05 -0.40 79. D(H 14,C 3,C 2,C 1) -50.26 0.001440 -0.12 -50.38 80. D(C 4,C 3,C 2,C 1) 129.74 0.001870 -0.51 129.23 81. D(H 14,C 3,C 2,C 7) 179.65 -0.001022 0.35 179.99 82. D(H 15,C 4,C 3,H 14) 0.06 0.000396 -0.18 -0.12 83. D(C 5,C 4,C 3,H 14) -179.94 0.000701 -0.23 -180.16 84. D(C 5,C 4,C 3,C 2) 0.06 0.000266 0.17 0.23 85. D(H 15,C 4,C 3,C 2) -179.94 -0.000039 0.22 -179.72 86. D(H 16,C 5,C 4,H 15) 0.10 -0.000018 -0.04 0.06 87. D(H 16,C 5,C 4,C 3) -179.90 -0.000333 0.01 -179.89 88. D(C 6,C 5,C 4,H 15) -179.90 0.000518 -0.10 -180.00 89. D(C 6,C 5,C 4,C 3) 0.10 0.000202 -0.05 0.05 90. D(H 17,C 6,C 5,H 16) 0.06 -0.000455 0.15 0.21 91. D(C 7,C 6,C 5,C 4) 0.06 -0.000322 -0.20 -0.14 92. D(C 7,C 6,C 5,H 16) -179.94 0.000233 -0.26 -180.20 93. D(H 17,C 6,C 5,C 4) -179.94 -0.001009 0.21 -179.73 94. D(C 6,C 7,C 2,H 13) 117.51 -0.000621 0.17 117.68 95. D(C 6,C 7,C 2,C 3) 0.46 0.000413 -0.17 0.29 96. D(C 6,C 7,C 2,C 1) -127.06 0.003082 -0.40 -127.45 97. D(C 8,C 7,C 6,H 17) 50.90 -0.001528 -0.05 50.85 98. D(C 8,C 7,C 6,C 5) -129.10 -0.002220 0.36 -128.74 99. D(C 2,C 7,C 6,H 17) 179.65 0.000659 -0.10 179.54 100. D(C 2,C 7,C 6,C 5) -0.35 -0.000034 0.31 -0.04 101. D(C 8,C 7,C 2,H 13) -115.79 -0.002109 0.62 -115.17 102. D(C 8,C 7,C 2,C 3) 127.17 -0.001075 0.27 127.44 103. D(H 18,C 7,C 6,C 5) 120.35 0.000467 -0.24 120.11 104. D(C 8,C 7,C 2,C 1) -0.35 0.001594 0.05 -0.30 105. D(H 19,C 8,C 7,H 18) 46.35 -0.005446 1.64 47.99 106. D(H 19,C 8,C 7,C 6) -64.88 -0.002537 0.88 -64.00 107. D(H 19,C 8,C 7,C 2) 165.16 -0.000835 0.77 165.93 108. D(C 9,C 8,C 7,H 18) -70.74 0.003079 -1.33 -72.07 109. D(C 9,C 8,C 7,C 6) 178.03 0.005987 -2.09 175.94 110. D(C 9,C 8,C 7,C 2) 48.07 0.007690 -2.19 45.87 111. D(H 21,C 9,C 8,H 19) 10.81 -0.000347 -0.36 10.45 112. D(H 21,C 9,C 8,C 7) 130.64 -0.001436 0.89 131.52 113. D(C 0,C 9,C 8,H 20) 74.41 0.001649 -0.31 74.10 114. D(C 0,C 9,C 8,H 19) -169.19 0.000283 -0.28 -169.47 115. D(C 0,C 9,C 8,C 7) -49.36 -0.000806 0.96 -48.40 116. D(H 21,C 9,C 0,H 10) -0.03 -0.001211 0.34 0.31 117. D(H 21,C 9,C 0,C 1) 179.97 -0.001277 0.60 180.57 118. D(C 8,C 9,C 0,H 10) 179.97 -0.001844 0.27 180.23 119. D(C 8,C 9,C 0,C 1) -0.03 -0.001910 0.53 0.50 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.588 %) Internal coordinates : 0.000 s ( 0.735 %) B/P matrices and projection : 0.001 s (34.852 %) Hessian update/contruction : 0.000 s (12.871 %) Making the step : 0.001 s (32.530 %) Converting the step to Cartesian: 0.000 s ( 3.291 %) Storing new data : 0.000 s ( 0.882 %) Checking convergence : 0.000 s ( 0.970 %) Final printing : 0.000 s (13.253 %) Total time : 0.003 s Time for energy+gradient : 6.784 s Time for complete geometry iter : 7.368 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.430722 -0.246297 0.164081 C -1.487275 0.890503 0.407719 C -0.231368 0.747469 -0.498864 C 0.768140 1.819787 -0.159361 C 2.068524 1.590112 0.101762 C 2.609541 0.231775 0.064771 C 1.800247 -0.798921 -0.234142 C 0.338924 -0.682186 -0.542049 C -0.459170 -1.672044 0.335566 C -1.952224 -1.508511 0.118515 H -3.508915 -0.066190 0.017052 H -1.959951 1.862240 0.156465 H -1.182263 0.957189 1.475973 H -0.605927 1.006388 -1.518417 H 0.390276 2.854232 -0.120744 H 2.716971 2.447132 0.344888 H 3.675731 0.080291 0.284976 H 2.238245 -1.811469 -0.249185 H 0.224909 -1.089679 -1.577451 H -0.181244 -2.716789 0.083894 H -0.229377 -1.521219 1.411166 H -2.603074 -2.373815 -0.066615 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.593398 -0.465433 0.310068 1 C 6.0000 0 12.011 -2.810543 1.682806 0.770477 2 C 6.0000 0 12.011 -0.437223 1.412512 -0.942717 3 C 6.0000 0 12.011 1.451574 3.438900 -0.301149 4 C 6.0000 0 12.011 3.908944 3.004877 0.192303 5 C 6.0000 0 12.011 4.931317 0.437991 0.122399 6 C 6.0000 0 12.011 3.401973 -1.509741 -0.442464 7 C 6.0000 0 12.011 0.640474 -1.289145 -1.024323 8 C 6.0000 0 12.011 -0.867706 -3.159706 0.634129 9 C 6.0000 0 12.011 -3.689168 -2.850672 0.223961 10 H 1.0000 0 1.008 -6.630888 -0.125082 0.032223 11 H 1.0000 0 1.008 -3.703771 3.519124 0.295676 12 H 1.0000 0 1.008 -2.234152 1.808825 2.789184 13 H 1.0000 0 1.008 -1.145036 1.901798 -2.869391 14 H 1.0000 0 1.008 0.737516 5.393717 -0.228173 15 H 1.0000 0 1.008 5.134330 4.624409 0.651744 16 H 1.0000 0 1.008 6.946126 0.151729 0.538526 17 H 1.0000 0 1.008 4.229670 -3.423181 -0.470892 18 H 1.0000 0 1.008 0.425016 -2.059195 -2.980950 19 H 1.0000 0 1.008 -0.342501 -5.133987 0.158536 20 H 1.0000 0 1.008 -0.433459 -2.874686 2.666717 21 H 1.0000 0 1.008 -4.919097 -4.485861 -0.125885 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.497251935059 0.00000000 0.00000000 C 2 1 0 1.555523976956 110.12658525 0.00000000 C 3 2 1 1.504707726487 109.83307011 185.19952866 C 4 3 2 1.346081302606 124.32441171 129.22731668 C 5 4 3 1.462582712917 120.72412570 0.23383097 C 6 5 4 1.344112664293 119.67441858 0.05013384 C 7 6 5 1.497964286396 124.98268466 359.86149280 C 8 7 6 1.544985881918 109.70915114 231.26372805 C 1 2 3 1.350637101097 119.45925537 46.68284669 H 1 2 3 1.102976292190 120.90870524 226.96081034 H 2 1 3 1.109425343003 111.08243054 118.37217199 H 2 1 3 1.112944746904 111.98555504 237.13500240 H 3 2 1 1.116610963111 103.88669958 73.00126017 H 4 3 2 1.101974468812 116.68642643 309.61959399 H 5 4 3 1.101851280518 118.59527704 180.28386881 H 6 5 4 1.099181551339 118.79832037 180.10743681 H 7 6 5 1.103323755570 117.88778033 180.27501130 H 8 7 6 1.118529401995 105.14860105 120.11248936 H 9 8 7 1.109987908223 110.17538630 295.99650375 H 9 8 7 1.110165737093 110.87839157 54.50867163 H 10 1 2 1.098467641594 122.13671164 180.58241155 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.829396110745 0.00000000 0.00000000 C 2 1 0 2.939514311195 110.12658525 0.00000000 C 3 2 1 2.843485514656 109.83307011 185.19952866 C 4 3 2 2.543725015917 124.32441171 129.22731668 C 5 4 3 2.763880775621 120.72412570 0.23383097 C 6 5 4 2.540004828650 119.67441858 0.05013384 C 7 6 5 2.830742259683 124.98268466 359.86149280 C 8 7 6 2.919600197601 109.70915114 231.26372805 C 1 2 3 2.552334227387 119.45925537 46.68284669 H 1 2 3 2.084323124447 120.90870524 226.96081034 H 2 1 3 2.096510064308 111.08243054 118.37217199 H 2 1 3 2.103160773836 111.98555504 237.13500240 H 3 2 1 2.110088918414 103.88669958 73.00126017 H 4 3 2 2.082429952627 116.68642643 309.61959399 H 5 4 3 2.082197160490 118.59527704 180.28386881 H 6 5 4 2.077152103490 118.79832037 180.10743681 H 7 6 5 2.084979735078 117.88778033 180.27501130 H 8 7 6 2.113714242509 105.14860105 120.11248936 H 9 8 7 2.097573158506 110.17538630 295.99650375 H 9 8 7 2.097909206369 110.87839157 54.50867163 H 10 1 2 2.075803009586 122.13671164 180.58241155 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 22 Number of basis functions ... 200 Number of shells ... 96 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 ... 622 # of shells in Aux-J ... 210 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 = 96 => 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 ... 4656 Shell pairs after pre-screening ... 4383 Total number of primitive shell pairs ... 16456 Primitive shell pairs kept ... 11305 la=0 lb=0: 1407 shell pairs la=1 lb=0: 1624 shell pairs la=1 lb=1: 494 shell pairs la=2 lb=0: 503 shell pairs la=2 lb=1: 304 shell pairs la=2 lb=2: 51 shell pairs Checking whether 4 symmetric matrices of dimension 200 fit in memory :Max Core in MB = 4096.00 MB in use = 9.25 MB left = 4086.75 MB needed = 0.61 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 504.651724905573 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.959e-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 ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 98046 Total number of batches ... 1542 Average number of points per batch ... 63 Average number of grid points per atom ... 4457 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 25.8 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: 12.1 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 -387.4295281095605787 0.00e+00 2.99e-03 4.00e-02 1.16e-02 0.700 0.6 2 -387.4304420305317080 -9.14e-04 2.52e-03 3.40e-02 8.11e-03 0.700 0.8 ***Turning on AO-DIIS*** 3 -387.4310862874283430 -6.44e-04 1.82e-03 2.45e-02 5.36e-03 0.700 1.0 4 -387.4315299842244258 -4.44e-04 4.38e-03 5.91e-02 4.03e-03 0.000 1.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -387.4325690927754522 -1.04e-03 1.46e-04 1.06e-03 8.72e-04 0.6 *** Restarting incremental Fock matrix formation *** 6 -387.4325738229840681 -4.73e-06 8.50e-05 5.43e-04 1.00e-04 0.2 7 -387.4325733267397709 4.96e-07 5.00e-05 3.57e-04 1.44e-04 0.5 8 -387.4325743933177364 -1.07e-06 2.25e-05 2.23e-04 5.20e-05 0.7 9 -387.4325742628709577 1.30e-07 1.66e-05 1.56e-04 1.11e-04 0.5 10 -387.4325744228227677 -1.60e-07 4.46e-06 3.43e-05 4.36e-06 0.7 11 -387.4325744237947902 -9.72e-10 2.82e-06 2.62e-05 8.54e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -387.43257442378945 Eh -10542.57632 eV Components: Nuclear Repulsion : 504.65172490557268 Eh 13732.27157 eV Electronic Energy : -892.08429932936212 Eh -24274.84789 eV One Electron Energy: -1522.37624766484782 Eh -41425.96375 eV Two Electron Energy: 630.29194833548570 Eh 17151.11586 eV Virial components: Potential Energy : -770.40000371379506 Eh -20963.64987 eV Kinetic Energy : 382.96742929000567 Eh 10421.07355 eV Virial Ratio : 2.01165933390749 DFT components: N(Alpha) : 35.999869650802 electrons N(Beta) : 35.999869650802 electrons N(Total) : 71.999739301603 electrons E(X) : -55.701317311556 Eh E(C) : -2.387330618559 Eh E(XC) : -58.088647930115 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.7202e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6199e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.8159e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.7187e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.5408e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.5523e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 7 sec Finished LeanSCF after 7.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024871756 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -387.457446180102 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 0.9 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000534465 -0.000017209 0.000067742 2 C : -0.000424829 0.000297104 0.000135390 3 C : -0.000100113 0.000237097 -0.000158905 4 C : 0.000171089 0.000545976 -0.000057367 5 C : 0.000435129 0.000362744 0.000042750 6 C : 0.000566078 0.000025919 0.000034046 7 C : 0.000495909 -0.000277197 -0.000080545 8 C : 0.000089582 -0.000232941 -0.000173975 9 C : -0.000108865 -0.000510978 0.000114411 10 C : -0.000401112 -0.000361444 0.000056286 11 H : -0.000134736 0.000001865 0.000003985 12 H : -0.000114062 0.000101572 0.000020329 13 H : -0.000118565 0.000075761 0.000098374 14 H : -0.000047139 0.000100689 -0.000115231 15 H : 0.000020944 0.000156928 -0.000005902 16 H : 0.000079856 0.000089363 0.000023992 17 H : 0.000119030 -0.000010814 0.000021424 18 H : 0.000121835 -0.000099483 -0.000012902 19 H : 0.000033214 -0.000100820 -0.000120600 20 H : -0.000014506 -0.000152794 0.000015841 21 H : -0.000037678 -0.000136979 0.000090628 22 H : -0.000096596 -0.000094357 0.000000227 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 ... 0.0017088872 RMS gradient ... 0.0002103495 MAX gradient ... 0.0005660785 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.008581802 0.007432807 -0.001628050 2 C : 0.002439698 -0.003486041 0.006248121 3 C : 0.002221251 -0.013550719 0.004443798 4 C : 0.002675582 -0.004365700 -0.000507335 5 C : -0.003635792 -0.003069432 -0.001442330 6 C : -0.001406980 -0.009583832 -0.001729831 7 C : -0.008719364 0.009773727 -0.001367050 8 C : -0.004481841 0.012291762 0.005654059 9 C : 0.016084845 0.012697683 0.003555853 10 C : -0.009566601 -0.010868226 -0.004243907 11 H : -0.000136320 -0.002654846 -0.000104231 12 H : 0.001216378 -0.000125269 -0.003089557 13 H : -0.000749198 0.002220923 -0.000475899 14 H : -0.000533102 0.002570609 -0.001148004 15 H : 0.001898563 -0.000420364 0.000155268 16 H : -0.002212518 0.002059034 -0.000143502 17 H : -0.000837516 0.001591018 0.000080679 18 H : 0.002719765 0.001723106 0.000638204 19 H : 0.001402132 -0.003549871 -0.001692590 20 H : -0.004812136 -0.001152809 -0.002093402 21 H : -0.002615793 -0.001285469 -0.001296184 22 H : 0.000467147 0.001751911 0.000185889 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000040223 0.0000809892 -0.0002673365 Norm of the Cartesian gradient ... 0.0412388148 RMS gradient ... 0.0050761472 MAX gradient ... 0.0160848452 ------- TIMINGS ------- Total SCF gradient time .... 1.238 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.068 sec ( 5.5%) RI-J Coulomb gradient .... 0.253 sec ( 20.5%) XC gradient .... 0.859 sec ( 69.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 119 Current Energy .... -387.457446180 Eh Current gradient norm .... 0.041238815 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 .... 0.989986258 Lowest eigenvalues of augmented Hessian: -0.003520151 0.015155841 0.020122817 0.022521857 0.024309915 Length of the computed step .... 0.142591644 The final length of the internal step .... 0.142591644 Converting the step to Cartesian space: Initial RMS(Int)= 0.0130713545 Transforming coordinates: Iter 0: RMS(Cart)= 0.0229889488 RMS(Int)= 0.8142371509 done Storing new coordinates .... done The predicted energy change is .... -0.001795862 Previously predicted energy change .... -0.013532380 Actually observed energy change .... -0.015757747 Ratio of predicted to observed change .... 1.164447602 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0157577470 0.0000050000 NO RMS gradient 0.0027042273 0.0001000000 NO MAX gradient 0.0133071430 0.0003000000 NO RMS step 0.0130713545 0.0020000000 NO MAX step 0.0455102235 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0241 Max(Angles) 1.97 Max(Dihed) 1.97 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.4973 -0.002932 0.0042 1.5014 2. B(C 2,C 1) 1.5555 -0.005081 0.0096 1.5651 3. B(C 3,C 2) 1.5047 -0.004196 0.0071 1.5118 4. B(C 4,C 3) 1.3461 -0.007832 0.0076 1.3537 5. B(C 5,C 4) 1.4626 -0.003512 0.0053 1.4679 6. B(C 6,C 5) 1.3441 -0.009329 0.0091 1.3532 7. B(C 7,C 2) 1.5398 -0.013307 0.0241 1.5639 8. B(C 7,C 6) 1.4980 -0.007037 0.0116 1.5096 9. B(C 8,C 7) 1.5450 -0.006004 0.0129 1.5579 10. B(C 9,C 8) 1.5176 0.002846 -0.0049 1.5127 11. B(C 9,C 0) 1.3506 0.000213 -0.0007 1.3499 12. B(H 10,C 0) 1.1030 -0.000287 0.0009 1.1039 13. B(H 11,C 1) 1.1094 0.000071 -0.0001 1.1093 14. B(H 12,C 1) 1.1129 -0.000530 0.0012 1.1141 15. B(H 13,C 2) 1.1166 0.001823 -0.0042 1.1124 16. B(H 14,C 3) 1.1020 -0.001039 0.0024 1.1044 17. B(H 15,C 4) 1.1019 0.000269 -0.0005 1.1013 18. B(H 16,C 5) 1.0992 -0.001016 0.0023 1.1015 19. B(H 17,C 6) 1.1033 -0.000512 0.0014 1.1047 20. B(H 18,C 7) 1.1185 0.002717 -0.0066 1.1120 21. B(H 19,C 8) 1.1100 0.000356 -0.0007 1.1093 22. B(H 20,C 8) 1.1102 -0.001972 0.0043 1.1144 23. B(H 21,C 9) 1.0985 -0.001687 0.0036 1.1021 24. A(C 9,C 0,H 10) 119.63 -0.004380 0.91 120.54 25. A(C 1,C 0,H 10) 120.91 0.001140 -0.30 120.61 26. A(C 1,C 0,C 9) 119.46 0.003242 -0.61 118.85 27. A(C 2,C 1,H 12) 110.10 0.002149 -1.10 109.00 28. A(C 2,C 1,H 11) 107.01 -0.001367 1.30 108.31 29. A(H 11,C 1,H 12) 106.36 -0.000400 -0.17 106.19 30. A(C 0,C 1,H 12) 111.99 0.002818 -1.28 110.70 31. A(C 0,C 1,H 11) 111.08 0.000364 0.31 111.39 32. A(C 0,C 1,C 2) 110.13 -0.003589 1.08 111.20 33. A(C 7,C 2,H 13) 108.30 0.002036 -0.46 107.84 34. A(C 3,C 2,H 13) 105.28 -0.001588 0.71 106.00 35. A(C 1,C 2,H 13) 103.89 -0.001020 0.35 104.24 36. A(C 1,C 2,C 3) 109.83 -0.000929 -0.04 109.79 37. A(C 1,C 2,C 7) 113.62 0.002223 -0.54 113.09 38. A(C 3,C 2,C 7) 114.96 -0.000945 0.10 115.06 39. A(C 4,C 3,H 14) 118.99 -0.002457 0.49 119.48 40. A(C 2,C 3,H 14) 116.69 0.000944 -0.24 116.44 41. A(C 2,C 3,C 4) 124.32 0.001515 -0.25 124.07 42. A(C 5,C 4,H 15) 120.68 0.003554 -0.79 119.89 43. A(C 3,C 4,H 15) 118.60 -0.002726 0.59 119.19 44. A(C 3,C 4,C 5) 120.72 -0.000829 0.20 120.92 45. A(C 6,C 5,H 16) 121.53 0.003256 -0.68 120.85 46. A(C 4,C 5,H 16) 118.80 0.000165 -0.03 118.77 47. A(C 4,C 5,C 6) 119.67 -0.003420 0.71 120.38 48. A(C 5,C 6,H 17) 117.89 -0.005405 1.04 118.93 49. A(C 7,C 6,H 17) 117.13 0.001349 -0.41 116.72 50. A(C 5,C 6,C 7) 124.98 0.004059 -0.64 124.35 51. A(C 6,C 7,C 8) 109.71 -0.000538 0.02 109.73 52. A(C 2,C 7,C 8) 112.81 0.001357 -0.10 112.71 53. A(C 2,C 7,C 6) 115.33 -0.000381 -0.12 115.22 54. A(C 8,C 7,H 18) 103.87 -0.001263 0.47 104.34 55. A(C 6,C 7,H 18) 105.15 -0.001449 0.69 105.83 56. A(C 2,C 7,H 18) 109.05 0.002033 -0.85 108.20 57. A(C 7,C 8,C 9) 110.97 -0.000716 0.47 111.45 58. A(H 19,C 8,H 20) 107.20 0.001443 -0.64 106.56 59. A(C 9,C 8,H 20) 109.12 -0.001943 0.05 109.17 60. A(C 7,C 8,H 20) 110.88 0.003310 -1.37 109.51 61. A(C 9,C 8,H 19) 108.38 -0.004256 1.97 110.36 62. A(C 7,C 8,H 19) 110.18 0.002035 -0.34 109.83 63. A(C 0,C 9,C 8) 116.39 -0.006387 1.37 117.75 64. A(C 8,C 9,H 21) 121.48 0.003899 -0.87 120.61 65. A(C 0,C 9,H 21) 122.14 0.002488 -0.49 121.64 66. D(C 2,C 1,C 0,H 10) -133.04 0.001058 -0.51 -133.55 67. D(H 11,C 1,C 0,H 10) -14.67 -0.002694 1.88 -12.78 68. D(H 12,C 1,C 0,C 9) -76.18 -0.000893 1.09 -75.09 69. D(C 2,C 1,C 0,C 9) 46.68 0.001256 -0.43 46.26 70. D(H 11,C 1,C 0,C 9) 165.06 -0.002496 1.97 167.02 71. D(C 3,C 2,C 1,H 11) 64.35 0.000648 -0.70 63.66 72. D(C 7,C 2,C 1,C 0) -44.46 -0.002054 0.59 -43.86 73. D(C 7,C 2,C 1,H 11) -165.30 0.000403 -1.05 -166.35 74. D(C 3,C 2,C 1,H 12) -50.84 0.000773 -0.68 -51.52 75. D(C 3,C 2,C 1,C 0) -174.80 -0.001810 0.94 -173.86 76. D(C 7,C 2,C 1,H 12) 79.51 0.000528 -1.03 78.47 77. D(C 4,C 3,C 2,H 13) -119.49 -0.001110 0.08 -119.40 78. D(C 4,C 3,C 2,C 7) -0.40 -0.000207 0.06 -0.34 79. D(H 14,C 3,C 2,C 1) -50.38 0.000903 -0.39 -50.77 80. D(C 4,C 3,C 2,C 1) 129.23 0.001247 -0.64 128.59 81. D(H 14,C 3,C 2,C 7) 179.99 -0.000551 0.31 180.31 82. D(H 15,C 4,C 3,H 14) -0.12 0.000338 -0.28 -0.40 83. D(C 5,C 4,C 3,H 14) 179.83 0.000382 -0.22 179.62 84. D(C 5,C 4,C 3,C 2) 0.23 0.000018 0.04 0.28 85. D(H 15,C 4,C 3,C 2) -179.72 -0.000027 -0.02 -179.74 86. D(H 16,C 5,C 4,H 15) 0.06 -0.000007 -0.02 0.04 87. D(H 16,C 5,C 4,C 3) -179.89 -0.000049 -0.08 -179.98 88. D(C 6,C 5,C 4,H 15) 180.00 0.000120 0.05 180.05 89. D(C 6,C 5,C 4,C 3) 0.05 0.000077 -0.01 0.04 90. D(H 17,C 6,C 5,H 16) 0.22 -0.000355 0.23 0.45 91. D(C 7,C 6,C 5,C 4) -0.14 0.000025 -0.13 -0.27 92. D(C 7,C 6,C 5,H 16) 179.80 0.000154 -0.05 179.75 93. D(H 17,C 6,C 5,C 4) -179.72 -0.000484 0.15 -179.57 94. D(C 6,C 7,C 2,H 13) 117.68 -0.000891 0.47 118.15 95. D(C 6,C 7,C 2,C 3) 0.29 0.000277 -0.17 0.11 96. D(C 6,C 7,C 2,C 1) -127.45 0.000410 0.29 -127.16 97. D(C 8,C 7,C 6,H 17) 50.85 -0.000816 0.16 51.01 98. D(C 8,C 7,C 6,C 5) -128.74 -0.001296 0.45 -128.29 99. D(C 2,C 7,C 6,H 17) 179.54 0.000268 -0.06 179.49 100. D(C 2,C 7,C 6,C 5) -0.04 -0.000212 0.23 0.18 101. D(C 8,C 7,C 2,H 13) -115.17 -0.000752 0.30 -114.87 102. D(C 8,C 7,C 2,C 3) 127.43 0.000415 -0.35 127.09 103. D(H 18,C 7,C 6,C 5) 120.11 0.001090 -0.42 119.69 104. D(C 8,C 7,C 2,C 1) -0.30 0.000548 0.12 -0.18 105. D(H 19,C 8,C 7,H 18) 47.98 -0.003484 1.92 49.91 106. D(H 19,C 8,C 7,C 6) -64.00 -0.000999 0.92 -63.09 107. D(H 19,C 8,C 7,C 2) 165.93 -0.001138 1.14 167.07 108. D(C 9,C 8,C 7,H 18) -72.06 0.000968 -0.59 -72.65 109. D(C 9,C 8,C 7,C 6) 175.95 0.003454 -1.60 174.36 110. D(C 9,C 8,C 7,C 2) 45.89 0.003314 -1.37 44.51 111. D(H 21,C 9,C 8,H 19) 10.44 -0.000460 -0.11 10.32 112. D(H 21,C 9,C 8,C 7) 131.54 -0.001144 0.93 132.47 113. D(C 0,C 9,C 8,H 20) 74.10 0.001322 -0.45 73.65 114. D(C 0,C 9,C 8,H 19) -169.48 -0.000369 -0.12 -169.60 115. D(C 0,C 9,C 8,C 7) -48.37 -0.001053 0.92 -47.45 116. D(H 21,C 9,C 0,H 10) 0.31 -0.000639 0.07 0.38 117. D(H 21,C 9,C 0,C 1) -179.42 -0.000850 -0.01 -179.43 118. D(C 8,C 9,C 0,H 10) -179.78 -0.000730 0.07 -179.70 119. D(C 8,C 9,C 0,C 1) 0.50 -0.000941 -0.01 0.49 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.467 %) Internal coordinates : 0.000 s ( 0.435 %) B/P matrices and projection : 0.004 s (58.221 %) Hessian update/contruction : 0.001 s ( 8.914 %) Making the step : 0.001 s (17.134 %) Converting the step to Cartesian: 0.000 s ( 2.144 %) Storing new data : 0.000 s ( 0.596 %) Checking convergence : 0.000 s ( 0.838 %) Final printing : 0.001 s (11.202 %) Total time : 0.006 s Time for energy+gradient : 11.764 s Time for complete geometry iter : 12.363 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.447694 -0.246908 0.170483 C -1.497516 0.894562 0.391076 C -0.231489 0.760502 -0.519361 C 0.769467 1.836971 -0.165925 C 2.073279 1.599225 0.109568 C 2.614789 0.235376 0.075128 C 1.814731 -0.810961 -0.235073 C 0.344839 -0.692880 -0.558224 C -0.468721 -1.686142 0.324084 C -1.957814 -1.504142 0.130779 H -3.528015 -0.061620 0.039624 H -1.980875 1.868946 0.173182 H -1.175243 0.938665 1.456671 H -0.600675 1.007960 -1.539081 H 0.385588 2.871756 -0.126776 H 2.731824 2.445070 0.362179 H 3.680949 0.082349 0.305697 H 2.245669 -1.828049 -0.246844 H 0.229223 -1.084892 -1.592345 H -0.173394 -2.728451 0.085582 H -0.216611 -1.522690 1.397253 H -2.612312 -2.374650 -0.037675 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.625472 -0.466588 0.322166 1 C 6.0000 0 12.011 -2.829895 1.690477 0.739027 2 C 6.0000 0 12.011 -0.437451 1.437140 -0.981450 3 C 6.0000 0 12.011 1.454082 3.471372 -0.313553 4 C 6.0000 0 12.011 3.917930 3.022098 0.207053 5 C 6.0000 0 12.011 4.941235 0.444797 0.141971 6 C 6.0000 0 12.011 3.429345 -1.532494 -0.444223 7 C 6.0000 0 12.011 0.651652 -1.309353 -1.054890 8 C 6.0000 0 12.011 -0.885755 -3.186346 0.612430 9 C 6.0000 0 12.011 -3.699732 -2.842416 0.247136 10 H 1.0000 0 1.008 -6.666982 -0.116445 0.074878 11 H 1.0000 0 1.008 -3.743312 3.531797 0.327266 12 H 1.0000 0 1.008 -2.220888 1.773820 2.752708 13 H 1.0000 0 1.008 -1.135111 1.904768 -2.908441 14 H 1.0000 0 1.008 0.728655 5.426832 -0.239572 15 H 1.0000 0 1.008 5.162399 4.620512 0.684418 16 H 1.0000 0 1.008 6.955986 0.155616 0.577684 17 H 1.0000 0 1.008 4.243699 -3.454512 -0.466468 18 H 1.0000 0 1.008 0.433168 -2.050149 -3.009097 19 H 1.0000 0 1.008 -0.327667 -5.156025 0.161727 20 H 1.0000 0 1.008 -0.409335 -2.877466 2.640426 21 H 1.0000 0 1.008 -4.936554 -4.487438 -0.071196 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.501483685384 0.00000000 0.00000000 C 2 1 0 1.565149147173 111.18051559 0.00000000 C 3 2 1 1.511825374757 109.78999787 186.16105383 C 4 3 2 1.353641989717 124.07197450 128.58369508 C 5 4 3 1.467822555292 120.91443846 0.27468891 C 6 5 4 1.353195239364 120.37928667 0.04109741 C 7 6 5 1.509619767813 124.35130662 359.72909380 C 8 7 6 1.557856585403 109.71736535 231.71169161 C 1 2 3 1.349887637033 118.86273796 46.23654228 H 1 2 3 1.103878882127 120.60601598 226.43560729 H 2 1 3 1.109296722981 111.29477284 120.78441964 H 2 1 3 1.114134877253 110.71132188 238.66720228 H 3 2 1 1.112367463395 104.22485511 72.99268593 H 4 3 2 1.104389121719 116.44301316 309.22862394 H 5 4 3 1.101338075168 119.19143880 180.26343250 H 6 5 4 1.101489159852 118.76793229 180.02426663 H 7 6 5 1.104678808578 118.92894015 180.43478170 H 8 7 6 1.111956701045 105.82744954 119.68536169 H 9 8 7 1.109283076313 109.77227224 296.90217711 H 9 8 7 1.114436812502 109.49561587 53.52544032 H 10 1 2 1.102057026475 121.64458714 180.57337764 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.837392959927 0.00000000 0.00000000 C 2 1 0 2.957703246898 111.18051559 0.00000000 C 3 2 1 2.856935920603 109.78999787 186.16105383 C 4 3 2 2.558012643942 124.07197450 128.58369508 C 5 4 3 2.773782642695 120.91443846 0.27468891 C 6 5 4 2.557168408124 120.37928667 0.04109741 C 7 6 5 2.852767927520 124.35130662 359.72909380 C 8 7 6 2.943922302337 109.71736535 231.71169161 C 1 2 3 2.550917945559 118.86273796 46.23654228 H 1 2 3 2.086028772239 120.60601598 226.43560729 H 2 1 3 2.096267007691 111.29477284 120.78441964 H 2 1 3 2.105409794258 110.71132188 238.66720228 H 3 2 1 2.102069866101 104.22485511 72.99268593 H 4 3 2 2.086992985330 116.44301316 309.22862394 H 5 4 3 2.081227342928 119.19143880 180.26343250 H 6 5 4 2.081512851603 118.76793229 180.02426663 H 7 6 5 2.087540414159 118.92894015 180.43478170 H 8 7 6 2.101293637754 105.82744954 119.68536169 H 9 8 7 2.096241219226 109.77227224 296.90217711 H 9 8 7 2.105980369190 109.49561587 53.52544032 H 10 1 2 2.082585964001 121.64458714 180.57337764 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 22 Number of basis functions ... 200 Number of shells ... 96 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 ... 622 # of shells in Aux-J ... 210 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 = 96 => 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 ... 4656 Shell pairs after pre-screening ... 4380 Total number of primitive shell pairs ... 16456 Primitive shell pairs kept ... 11265 la=0 lb=0: 1406 shell pairs la=1 lb=0: 1623 shell pairs la=1 lb=1: 494 shell pairs la=2 lb=0: 502 shell pairs la=2 lb=1: 304 shell pairs la=2 lb=2: 51 shell pairs Checking whether 4 symmetric matrices of dimension 200 fit in memory :Max Core in MB = 4096.00 MB in use = 9.24 MB left = 4086.76 MB needed = 0.61 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.134058843836 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.182e-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 ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 98085 Total number of batches ... 1544 Average number of points per batch ... 63 Average number of grid points per atom ... 4458 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 25.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.1 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 -387.4340952873922674 0.00e+00 8.90e-04 1.04e-02 5.37e-03 0.700 0.3 2 -387.4343424861797871 -2.47e-04 7.71e-04 9.24e-03 4.05e-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 -387.4345275476300117 -1.85e-04 1.86e-03 2.23e-02 2.94e-03 0.6 *** Restarting incremental Fock matrix formation *** 4 -387.4349556963765622 -4.28e-04 3.53e-04 2.75e-03 3.25e-04 0.2 5 -387.4349392118423907 1.65e-05 2.30e-04 1.50e-03 6.75e-04 0.2 6 -387.4349634103736548 -2.42e-05 1.09e-04 9.89e-04 2.29e-04 0.2 7 -387.4349599670148905 3.44e-06 7.83e-05 6.56e-04 4.65e-04 0.6 8 -387.4349641548189425 -4.19e-06 1.12e-05 1.43e-04 2.18e-05 0.6 9 -387.4349641138271068 4.10e-08 8.09e-06 1.07e-04 6.64e-05 0.7 10 -387.4349641536206832 -3.98e-08 4.21e-06 3.30e-05 6.38e-06 0.5 11 -387.4349641554578625 -1.84e-09 2.61e-06 1.99e-05 7.31e-06 0.5 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -387.43496415297619 Eh -10542.64135 eV Components: Nuclear Repulsion : 502.13405884383593 Eh 13663.76239 eV Electronic Energy : -889.56902299681212 Eh -24206.40375 eV One Electron Energy: -1517.38270419042442 Eh -41290.08253 eV Two Electron Energy: 627.81368119361230 Eh 17083.67878 eV Virial components: Potential Energy : -770.23602519822339 Eh -20959.18779 eV Kinetic Energy : 382.80106104524720 Eh 10416.54644 eV Virial Ratio : 2.01210525147207 DFT components: N(Alpha) : 35.999906390941 electrons N(Beta) : 35.999906390941 electrons N(Total) : 71.999812781883 electrons E(X) : -55.663347023382 Eh E(C) : -2.383826966003 Eh E(XC) : -58.047173989384 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.8372e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9903e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6110e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9414e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.3148e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3830e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 5 sec Finished LeanSCF after 6.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024724662 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -387.459688815415 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) XC gradient ... done ( 0.8 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000533761 -0.000016220 0.000071917 2 C : -0.000423673 0.000295702 0.000133258 3 C : -0.000099586 0.000240744 -0.000164572 4 C : 0.000168034 0.000548066 -0.000057437 5 C : 0.000432774 0.000363224 0.000046887 6 C : 0.000564678 0.000026540 0.000038619 7 C : 0.000494865 -0.000282069 -0.000078879 8 C : 0.000090989 -0.000236220 -0.000177606 9 C : -0.000106882 -0.000510294 0.000113752 10 C : -0.000399806 -0.000357563 0.000061677 11 H : -0.000132715 0.000002361 0.000004758 12 H : -0.000113576 0.000100431 0.000020458 13 H : -0.000119622 0.000074225 0.000095193 14 H : -0.000046387 0.000100945 -0.000118259 15 H : 0.000020454 0.000155386 -0.000006266 16 H : 0.000079004 0.000088039 0.000024663 17 H : 0.000117843 -0.000010707 0.000022278 18 H : 0.000120581 -0.000098980 -0.000012733 19 H : 0.000033534 -0.000100583 -0.000123363 20 H : -0.000014078 -0.000151732 0.000015411 21 H : -0.000037404 -0.000138188 0.000088745 22 H : -0.000095266 -0.000093109 0.000001500 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 ... 0.0017080497 RMS gradient ... 0.0002102464 MAX gradient ... 0.0005646783 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.003020423 0.003498404 -0.000606820 2 C : -0.000271023 -0.001192327 0.003979570 3 C : 0.000420662 -0.005200027 -0.000883571 4 C : -0.001162794 0.000026477 -0.000833317 5 C : 0.002331931 0.000560471 0.000479183 6 C : 0.003176905 -0.003355313 0.000224618 7 C : -0.004727739 0.000652356 -0.001658428 8 C : -0.003145733 0.003990828 -0.000877926 9 C : 0.008003395 0.003548183 0.001506429 10 C : -0.004878432 -0.003768967 -0.001583113 11 H : -0.000996814 -0.001283646 -0.000065068 12 H : 0.000146954 -0.000130172 -0.001475317 13 H : -0.000491878 0.001174233 -0.000048482 14 H : -0.000153456 0.001414718 0.000716238 15 H : 0.000568650 0.000868973 0.000164060 16 H : -0.001390273 0.001166356 -0.000179491 17 H : 0.000409000 0.000734175 0.000186543 18 H : 0.001773863 0.000029461 0.000376979 19 H : 0.001145050 -0.001517625 0.001094852 20 H : -0.002093806 -0.000615729 -0.000797090 21 H : -0.001288885 -0.000730742 0.000521872 22 H : -0.000396000 0.000129912 -0.000241720 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001323849 -0.0000264784 -0.0002109284 Norm of the Cartesian gradient ... 0.0172750981 RMS gradient ... 0.0021264176 MAX gradient ... 0.0080033950 ------- TIMINGS ------- Total SCF gradient time .... 1.156 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.065 sec ( 5.6%) RI-J Coulomb gradient .... 0.240 sec ( 20.7%) XC gradient .... 0.805 sec ( 69.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 119 Current Energy .... -387.459688815 Eh Current gradient norm .... 0.017275098 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 .... 0.995503446 Lowest eigenvalues of augmented Hessian: -0.000743643 0.015144463 0.020075420 0.022396515 0.024288790 Length of the computed step .... 0.095153196 The final length of the internal step .... 0.095153196 Converting the step to Cartesian space: Initial RMS(Int)= 0.0087226792 Transforming coordinates: Iter 0: RMS(Cart)= 0.0151780913 RMS(Int)= 0.5759867770 done Storing new coordinates .... done The predicted energy change is .... -0.000375188 Previously predicted energy change .... -0.001795862 Actually observed energy change .... -0.002242635 Ratio of predicted to observed change .... 1.248779472 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0022426353 0.0000050000 NO RMS gradient 0.0009547868 0.0001000000 NO MAX gradient 0.0032908527 0.0003000000 NO RMS step 0.0087226792 0.0020000000 NO MAX step 0.0282927174 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0099 Max(Angles) 1.23 Max(Dihed) 1.62 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) 1.5015 -0.000387 0.0013 1.5028 2. B(C 2,C 1) 1.5651 0.000794 0.0005 1.5657 3. B(C 3,C 2) 1.5118 0.001133 0.0001 1.5119 4. B(C 4,C 3) 1.3536 0.001322 0.0006 1.3542 5. B(C 5,C 4) 1.4678 0.001632 -0.0011 1.4667 6. B(C 6,C 5) 1.3532 0.001195 0.0011 1.3543 7. B(C 7,C 2) 1.5640 -0.002341 0.0099 1.5739 8. B(C 7,C 6) 1.5096 0.000072 0.0027 1.5123 9. B(C 8,C 7) 1.5579 -0.000442 0.0044 1.5622 10. B(C 9,C 8) 1.5126 0.003291 -0.0065 1.5061 11. B(C 9,C 0) 1.3499 0.000852 -0.0011 1.3488 12. B(H 10,C 0) 1.1039 0.000767 -0.0009 1.1029 13. B(H 11,C 1) 1.1093 0.000110 -0.0002 1.1091 14. B(H 12,C 1) 1.1141 -0.000141 0.0006 1.1147 15. B(H 13,C 2) 1.1124 -0.000291 -0.0002 1.1122 16. B(H 14,C 3) 1.1044 0.000624 -0.0003 1.1041 17. B(H 15,C 4) 1.1013 0.000024 -0.0001 1.1013 18. B(H 16,C 5) 1.1015 0.000332 0.0002 1.1017 19. B(H 17,C 6) 1.1047 0.000659 -0.0006 1.1041 20. B(H 18,C 7) 1.1120 -0.000602 0.0000 1.1120 21. B(H 19,C 8) 1.1093 0.000194 -0.0005 1.1088 22. B(H 20,C 8) 1.1144 0.000102 0.0010 1.1154 23. B(H 21,C 9) 1.1021 0.000170 0.0007 1.1028 24. A(C 9,C 0,H 10) 120.53 -0.002129 0.63 121.17 25. A(C 1,C 0,H 10) 120.61 0.000848 -0.23 120.38 26. A(C 1,C 0,C 9) 118.86 0.001281 -0.40 118.46 27. A(C 2,C 1,H 12) 109.01 0.001049 -0.76 108.26 28. A(C 2,C 1,H 11) 108.27 -0.000465 0.80 109.07 29. A(H 11,C 1,H 12) 106.21 -0.000221 -0.06 106.15 30. A(C 0,C 1,H 12) 110.71 0.001135 -0.81 109.90 31. A(C 0,C 1,H 11) 111.29 -0.000168 0.34 111.63 32. A(C 0,C 1,C 2) 111.18 -0.001281 0.53 111.71 33. A(C 7,C 2,H 13) 107.83 0.001471 -0.43 107.41 34. A(C 3,C 2,H 13) 106.00 -0.001152 0.57 106.57 35. A(C 1,C 2,H 13) 104.22 -0.000874 0.41 104.63 36. A(C 1,C 2,C 3) 109.79 0.000063 -0.17 109.62 37. A(C 1,C 2,C 7) 113.09 0.000666 -0.35 112.74 38. A(C 3,C 2,C 7) 115.06 -0.000322 0.08 115.13 39. A(C 4,C 3,H 14) 119.48 -0.001296 0.34 119.82 40. A(C 2,C 3,H 14) 116.44 0.000461 -0.17 116.27 41. A(C 2,C 3,C 4) 124.07 0.000838 -0.17 123.90 42. A(C 5,C 4,H 15) 119.89 0.002136 -0.59 119.30 43. A(C 3,C 4,H 15) 119.19 -0.001664 0.49 119.68 44. A(C 3,C 4,C 5) 120.91 -0.000472 0.10 121.02 45. A(C 6,C 5,H 16) 120.85 0.001783 -0.46 120.39 46. A(C 4,C 5,H 16) 118.77 0.000125 0.00 118.77 47. A(C 4,C 5,C 6) 120.38 -0.001908 0.46 120.84 48. A(C 5,C 6,H 17) 118.93 -0.002628 0.71 119.63 49. A(C 7,C 6,H 17) 116.72 0.000896 -0.32 116.40 50. A(C 5,C 6,C 7) 124.35 0.001734 -0.39 123.96 51. A(C 6,C 7,C 8) 109.72 0.000005 -0.11 109.61 52. A(C 2,C 7,C 8) 112.70 0.000267 -0.05 112.66 53. A(C 2,C 7,C 6) 115.23 0.000130 -0.08 115.15 54. A(C 8,C 7,H 18) 104.34 -0.000862 0.43 104.76 55. A(C 6,C 7,H 18) 105.83 -0.000912 0.58 106.41 56. A(C 2,C 7,H 18) 108.20 0.001221 -0.69 107.52 57. A(C 7,C 8,C 9) 111.41 -0.000449 0.30 111.71 58. A(H 19,C 8,H 20) 106.54 0.000483 -0.35 106.19 59. A(C 9,C 8,H 20) 109.16 -0.001239 0.11 109.27 60. A(C 7,C 8,H 20) 109.50 0.002029 -1.02 108.48 61. A(C 9,C 8,H 19) 110.35 -0.001652 1.23 111.58 62. A(C 7,C 8,H 19) 109.77 0.000889 -0.25 109.52 63. A(C 0,C 9,C 8) 117.75 -0.002019 0.62 118.37 64. A(C 8,C 9,H 21) 120.61 0.001429 -0.45 120.16 65. A(C 0,C 9,H 21) 121.64 0.000589 -0.18 121.47 66. D(C 2,C 1,C 0,H 10) -133.56 0.000429 -0.12 -133.68 67. D(H 11,C 1,C 0,H 10) -12.78 -0.001154 1.42 -11.36 68. D(H 12,C 1,C 0,C 9) -75.10 -0.000684 1.24 -73.85 69. D(C 2,C 1,C 0,C 9) 46.24 0.000554 0.08 46.32 70. D(H 11,C 1,C 0,C 9) 167.02 -0.001029 1.62 168.64 71. D(C 3,C 2,C 1,H 11) 63.61 0.000361 -0.75 62.86 72. D(C 7,C 2,C 1,C 0) -43.85 -0.000813 0.11 -43.74 73. D(C 7,C 2,C 1,H 11) -166.40 0.000527 -1.10 -167.49 74. D(C 3,C 2,C 1,H 12) -51.52 0.000319 -0.74 -52.26 75. D(C 3,C 2,C 1,C 0) -173.84 -0.000979 0.45 -173.39 76. D(C 7,C 2,C 1,H 12) 78.47 0.000485 -1.08 77.39 77. D(C 4,C 3,C 2,H 13) -119.40 -0.000826 0.03 -119.37 78. D(C 4,C 3,C 2,C 7) -0.34 0.000026 -0.06 -0.40 79. D(H 14,C 3,C 2,C 1) -50.77 0.000472 -0.38 -51.15 80. D(C 4,C 3,C 2,C 1) 128.58 0.000736 -0.64 127.94 81. D(H 14,C 3,C 2,C 7) -179.69 -0.000239 0.19 -179.50 82. D(H 15,C 4,C 3,H 14) -0.40 0.000171 -0.17 -0.57 83. D(C 5,C 4,C 3,H 14) 179.61 0.000181 -0.15 179.46 84. D(C 5,C 4,C 3,C 2) 0.27 -0.000102 0.11 0.39 85. D(H 15,C 4,C 3,C 2) -179.74 -0.000112 0.10 -179.64 86. D(H 16,C 5,C 4,H 15) 0.04 0.000005 -0.02 0.01 87. D(H 16,C 5,C 4,C 3) -179.98 -0.000006 -0.04 -180.01 88. D(C 6,C 5,C 4,H 15) -179.95 0.000038 0.01 -179.94 89. D(C 6,C 5,C 4,C 3) 0.04 0.000028 -0.01 0.04 90. D(H 17,C 6,C 5,H 16) 0.45 -0.000160 0.12 0.58 91. D(C 7,C 6,C 5,C 4) -0.27 0.000120 -0.15 -0.42 92. D(C 7,C 6,C 5,H 16) 179.75 0.000154 -0.12 179.63 93. D(H 17,C 6,C 5,C 4) -179.57 -0.000194 0.09 -179.47 94. D(C 6,C 7,C 2,H 13) 118.15 -0.000516 0.40 118.55 95. D(C 6,C 7,C 2,C 3) 0.11 0.000105 -0.07 0.04 96. D(C 6,C 7,C 2,C 1) -127.16 -0.000306 0.43 -126.73 97. D(C 8,C 7,C 6,H 17) 51.02 -0.000376 0.18 51.20 98. D(C 8,C 7,C 6,C 5) -128.29 -0.000661 0.41 -127.88 99. D(C 2,C 7,C 6,H 17) 179.49 0.000105 -0.05 179.44 100. D(C 2,C 7,C 6,C 5) 0.18 -0.000179 0.18 0.37 101. D(C 8,C 7,C 2,H 13) -114.88 -0.000153 0.13 -114.75 102. D(C 8,C 7,C 2,C 3) 127.08 0.000467 -0.34 126.74 103. D(H 18,C 7,C 6,C 5) 119.69 0.000789 -0.31 119.37 104. D(C 8,C 7,C 2,C 1) -0.19 0.000056 0.16 -0.03 105. D(H 19,C 8,C 7,H 18) 49.90 -0.001767 1.51 51.41 106. D(H 19,C 8,C 7,C 6) -63.10 -0.000294 0.69 -62.41 107. D(H 19,C 8,C 7,C 2) 167.06 -0.000692 0.92 167.98 108. D(C 9,C 8,C 7,H 18) -72.64 0.000018 -0.07 -72.70 109. D(C 9,C 8,C 7,C 6) 174.37 0.001490 -0.89 173.48 110. D(C 9,C 8,C 7,C 2) 44.52 0.001092 -0.65 43.87 111. D(H 21,C 9,C 8,H 19) 10.30 -0.000309 0.02 10.32 112. D(H 21,C 9,C 8,C 7) 132.50 -0.000635 0.70 133.20 113. D(C 0,C 9,C 8,H 20) 73.63 0.000747 -0.41 73.22 114. D(C 0,C 9,C 8,H 19) -169.61 -0.000351 -0.09 -169.70 115. D(C 0,C 9,C 8,C 7) -47.41 -0.000678 0.59 -46.82 116. D(H 21,C 9,C 0,H 10) 0.37 -0.000227 -0.14 0.24 117. D(H 21,C 9,C 0,C 1) -179.43 -0.000358 -0.33 -179.76 118. D(C 8,C 9,C 0,H 10) -179.72 -0.000183 -0.03 -179.74 119. D(C 8,C 9,C 0,C 1) 0.48 -0.000314 -0.22 0.26 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.625 %) Internal coordinates : 0.000 s ( 0.848 %) B/P matrices and projection : 0.001 s (37.751 %) Hessian update/contruction : 0.000 s (10.888 %) Making the step : 0.001 s (29.987 %) Converting the step to Cartesian: 0.000 s ( 3.124 %) Storing new data : 0.000 s ( 0.848 %) Checking convergence : 0.000 s ( 0.937 %) Final printing : 0.000 s (14.904 %) Total time : 0.002 s Time for energy+gradient : 10.023 s Time for complete geometry iter : 10.560 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.451432 -0.246506 0.171807 C -1.496860 0.895315 0.380667 C -0.231603 0.766537 -0.532504 C 0.766969 1.842702 -0.171000 C 2.068233 1.600395 0.115153 C 2.607928 0.236986 0.083023 C 1.817008 -0.815360 -0.234924 C 0.346627 -0.696850 -0.568154 C -0.472940 -1.689483 0.316980 C -1.956279 -1.500661 0.137845 H -3.530887 -0.055664 0.049932 H -1.982999 1.873623 0.189310 H -1.159911 0.918697 1.442999 H -0.598151 1.004392 -1.555234 H 0.379356 2.875801 -0.132067 H 2.734309 2.437696 0.376012 H 3.672170 0.082199 0.322032 H 2.241900 -1.834340 -0.244500 H 0.227970 -1.078368 -1.605872 H -0.163863 -2.729722 0.089266 H -0.206125 -1.513133 1.385550 H -2.611420 -2.374258 -0.016322 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.632536 -0.465829 0.324669 1 C 6.0000 0 12.011 -2.828655 1.691899 0.719356 2 C 6.0000 0 12.011 -0.437667 1.448546 -1.006287 3 C 6.0000 0 12.011 1.449362 3.482203 -0.323143 4 C 6.0000 0 12.011 3.908393 3.024308 0.217608 5 C 6.0000 0 12.011 4.928269 0.447839 0.156891 6 C 6.0000 0 12.011 3.433647 -1.540807 -0.443943 7 C 6.0000 0 12.011 0.655031 -1.316856 -1.073656 8 C 6.0000 0 12.011 -0.893728 -3.192659 0.599005 9 C 6.0000 0 12.011 -3.696832 -2.835837 0.260490 10 H 1.0000 0 1.008 -6.672409 -0.105189 0.094359 11 H 1.0000 0 1.008 -3.747325 3.540633 0.357744 12 H 1.0000 0 1.008 -2.191915 1.736085 2.726872 13 H 1.0000 0 1.008 -1.130342 1.898026 -2.938966 14 H 1.0000 0 1.008 0.716879 5.434476 -0.249570 15 H 1.0000 0 1.008 5.167095 4.606578 0.710559 16 H 1.0000 0 1.008 6.939397 0.155333 0.608552 17 H 1.0000 0 1.008 4.236576 -3.466400 -0.462038 18 H 1.0000 0 1.008 0.430801 -2.037821 -3.034658 19 H 1.0000 0 1.008 -0.309657 -5.158427 0.168689 20 H 1.0000 0 1.008 -0.389519 -2.859407 2.618310 21 H 1.0000 0 1.008 -4.934868 -4.486698 -0.030844 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502859298681 0.00000000 0.00000000 C 2 1 0 1.565675242369 111.70008818 0.00000000 C 3 2 1 1.511940513598 109.61710217 186.61292179 C 4 3 2 1.354209084953 123.90387777 127.94456286 C 5 4 3 1.466692795320 121.01623523 0.38792025 C 6 5 4 1.354281085397 120.83558715 0.03654165 C 7 6 5 1.512317853001 123.96306470 359.57839707 C 8 7 6 1.562201363264 109.59915427 232.12350229 C 1 2 3 1.348789341734 118.47534657 46.31356936 H 1 2 3 1.102948850050 120.36690480 226.30816497 H 2 1 3 1.109069508530 111.57965078 122.33554343 H 2 1 3 1.114732871334 109.89944235 239.82515344 H 3 2 1 1.112163334655 104.62022768 72.65826591 H 4 3 2 1.104107096882 116.26787852 308.84628587 H 5 4 3 1.101262184170 119.68253840 180.36413893 H 6 5 4 1.101678985660 118.77152432 179.98837691 H 7 6 5 1.104058510058 119.63366619 180.53074625 H 8 7 6 1.111976947099 106.40899889 119.36949708 H 9 8 7 1.108819300579 109.48205285 297.57721969 H 9 8 7 1.115406508702 108.47239196 53.01407405 H 10 1 2 1.102791519353 121.46771972 180.23445199 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839992492324 0.00000000 0.00000000 C 2 1 0 2.958697422739 111.70008818 0.00000000 C 3 2 1 2.857153501481 109.61710217 186.61292179 C 4 3 2 2.559084298629 123.90387777 127.94456286 C 5 4 3 2.771647705750 121.01623523 0.38792025 C 6 5 4 2.559220359750 120.83558715 0.03654165 C 7 6 5 2.857866569612 123.96306470 359.57839707 C 8 7 6 2.952132742607 109.59915427 232.12350229 C 1 2 3 2.548842468230 118.47534657 46.31356936 H 1 2 3 2.084271266317 120.36690480 226.30816497 H 2 1 3 2.095837634605 111.57965078 122.33554343 H 2 1 3 2.106539839302 109.89944235 239.82515344 H 3 2 1 2.101684118687 104.62022768 72.65826591 H 4 3 2 2.086460035627 116.26787852 308.84628587 H 5 4 3 2.081083929726 119.68253840 180.36413893 H 6 5 4 2.081871570393 118.77152432 179.98837691 H 7 6 5 2.086368219835 119.63366619 180.53074625 H 8 7 6 2.101331897251 106.40899889 119.36949708 H 9 8 7 2.095364810101 109.48205285 297.57721969 H 9 8 7 2.107812829441 108.47239196 53.01407405 H 10 1 2 2.083973954388 121.46771972 180.23445199 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 22 Number of basis functions ... 200 Number of shells ... 96 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 ... 622 # of shells in Aux-J ... 210 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 = 96 => 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 ... 4656 Shell pairs after pre-screening ... 4381 Total number of primitive shell pairs ... 16456 Primitive shell pairs kept ... 11265 la=0 lb=0: 1407 shell pairs la=1 lb=0: 1623 shell pairs la=1 lb=1: 494 shell pairs la=2 lb=0: 502 shell pairs la=2 lb=1: 304 shell pairs la=2 lb=2: 51 shell pairs Checking whether 4 symmetric matrices of dimension 200 fit in memory :Max Core in MB = 4096.00 MB in use = 9.24 MB left = 4086.76 MB needed = 0.61 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 501.852540915599 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.224e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 98086 Total number of batches ... 1543 Average number of points per batch ... 63 Average number of grid points per atom ... 4458 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 25.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 12.1 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 -387.4350930700202298 0.00e+00 3.92e-04 2.51e-03 4.20e-03 0.700 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -387.4351909674541048 -9.79e-05 1.13e-03 7.70e-03 3.24e-03 0.9 *** Restarting incremental Fock matrix formation *** 3 -387.4354378262819409 -2.47e-04 2.24e-04 1.80e-03 2.52e-04 0.4 4 -387.4354352672262394 2.56e-06 1.35e-04 1.21e-03 5.94e-04 0.4 5 -387.4354428560595807 -7.59e-06 8.64e-05 9.14e-04 2.61e-04 0.6 6 -387.4354414708932381 1.39e-06 5.59e-05 5.41e-04 3.34e-04 0.4 7 -387.4354436280674463 -2.16e-06 1.89e-05 1.13e-04 1.73e-05 0.4 8 -387.4354435998396866 2.82e-08 9.63e-06 1.11e-04 5.34e-05 0.3 9 -387.4354436423484458 -4.25e-08 1.17e-05 6.07e-05 2.42e-05 0.1 10 -387.4354436354360587 6.91e-09 6.73e-06 2.84e-05 1.96e-05 0.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -387.43544364838147 Eh -10542.65440 eV Components: Nuclear Repulsion : 501.85254091559898 Eh 13656.10190 eV Electronic Energy : -889.28798456398044 Eh -24198.75630 eV One Electron Energy: -1516.82248421179224 Eh -41274.83817 eV Two Electron Energy: 627.53449964781180 Eh 17076.08187 eV Virial components: Potential Energy : -770.21712265661506 Eh -20958.67343 eV Kinetic Energy : 382.78167900823360 Eh 10416.01903 eV Virial Ratio : 2.01215775178218 DFT components: N(Alpha) : 35.999940074505 electrons N(Beta) : 35.999940074505 electrons N(Total) : 71.999880149010 electrons E(X) : -55.658884237284 Eh E(C) : -2.383361707606 Eh E(XC) : -58.042245944890 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.9124e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8422e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.7343e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2384e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9566e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.8723e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 5 sec Finished LeanSCF after 5.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024717092 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -387.460160739929 ------------------------- -------------------- ************************************************************ * 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 ( 0.3 sec) XC gradient ... done ( 1.1 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000534729 -0.000016563 0.000074204 2 C : -0.000423684 0.000294583 0.000132724 3 C : -0.000098671 0.000241903 -0.000168239 4 C : 0.000166735 0.000549637 -0.000057817 5 C : 0.000433437 0.000364375 0.000049044 6 C : 0.000566099 0.000027669 0.000041205 7 C : 0.000495617 -0.000284631 -0.000077815 8 C : 0.000091165 -0.000236926 -0.000180025 9 C : -0.000106556 -0.000509819 0.000113656 10 C : -0.000400700 -0.000356250 0.000065232 11 H : -0.000132260 0.000002727 0.000005202 12 H : -0.000113641 0.000100593 0.000020795 13 H : -0.000120915 0.000072810 0.000092997 14 H : -0.000046120 0.000100893 -0.000120129 15 H : 0.000019943 0.000155082 -0.000006620 16 H : 0.000079152 0.000087580 0.000025237 17 H : 0.000117854 -0.000010541 0.000022989 18 H : 0.000120245 -0.000099215 -0.000012649 19 H : 0.000033509 -0.000100268 -0.000125019 20 H : -0.000013764 -0.000151929 0.000015148 21 H : -0.000037997 -0.000138935 0.000087389 22 H : -0.000094719 -0.000092774 0.000002491 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 ... 0.0017109947 RMS gradient ... 0.0002106089 MAX gradient ... 0.0005660991 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000456213 0.000842472 -0.000205239 2 C : -0.000733453 -0.000072746 0.001872778 3 C : 0.000273203 -0.001129390 -0.001450278 4 C : -0.001392651 0.000910754 -0.000394730 5 C : 0.002485064 0.000631745 0.000641735 6 C : 0.002422812 -0.000474681 0.000530983 7 C : -0.001518621 -0.001541427 -0.000867947 8 C : -0.001632925 0.000797717 -0.001339309 9 C : 0.002285017 -0.000282342 0.000430968 10 C : -0.001187109 0.000052793 -0.000177930 11 H : -0.000521593 -0.000494303 0.000034218 12 H : -0.000199717 -0.000135074 -0.000598264 13 H : -0.000218375 0.000391600 0.000001722 14 H : -0.000204647 0.000602503 0.000523912 15 H : 0.000135676 0.000548570 0.000122647 16 H : -0.000676446 0.000549783 -0.000149404 17 H : 0.000335969 0.000258804 0.000070005 18 H : 0.000736558 -0.000128750 0.000190762 19 H : 0.000547749 -0.000651405 0.000616308 20 H : -0.000504501 -0.000135502 -0.000176895 21 H : -0.000588757 -0.000318999 0.000492411 22 H : -0.000299464 -0.000222121 -0.000168453 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001923415 -0.0000846621 -0.0002032967 Norm of the Cartesian gradient ... 0.0069420804 RMS gradient ... 0.0008545110 MAX gradient ... 0.0024850637 ------- TIMINGS ------- Total SCF gradient time .... 1.439 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.045 sec ( 3.1%) RI-J Coulomb gradient .... 0.274 sec ( 19.0%) XC gradient .... 1.067 sec ( 74.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 119 Current Energy .... -387.460160740 Eh Current gradient norm .... 0.006942080 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 .... 0.998594484 Lowest eigenvalues of augmented Hessian: -0.000158819 0.015064270 0.019622727 0.021951182 0.024155350 Length of the computed step .... 0.053075132 The final length of the internal step .... 0.053075132 Converting the step to Cartesian space: Initial RMS(Int)= 0.0048653893 Transforming coordinates: Iter 0: RMS(Cart)= 0.0091350838 RMS(Int)= 0.5755836676 done Storing new coordinates .... done The predicted energy change is .... -0.000079633 Previously predicted energy change .... -0.000375188 Actually observed energy change .... -0.000471925 Ratio of predicted to observed change .... 1.257834414 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0004719245 0.0000050000 NO RMS gradient 0.0005587162 0.0001000000 NO MAX gradient 0.0025396020 0.0003000000 NO RMS step 0.0048653893 0.0020000000 NO MAX step 0.0166679070 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0033 Max(Angles) 0.52 Max(Dihed) 0.96 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5029 0.000178 0.0002 1.5030 2. B(C 2,C 1) 1.5657 0.001600 -0.0023 1.5634 3. B(C 3,C 2) 1.5119 0.001480 -0.0016 1.5103 4. B(C 4,C 3) 1.3542 0.002325 -0.0014 1.3528 5. B(C 5,C 4) 1.4667 0.001604 -0.0020 1.4647 6. B(C 6,C 5) 1.3543 0.002540 -0.0014 1.3529 7. B(C 7,C 2) 1.5739 0.000853 0.0019 1.5757 8. B(C 7,C 6) 1.5123 0.001506 -0.0010 1.5113 9. B(C 8,C 7) 1.5622 0.000852 0.0002 1.5624 10. B(C 9,C 8) 1.5060 0.001326 -0.0033 1.5027 11. B(C 9,C 0) 1.3488 0.000232 -0.0004 1.3484 12. B(H 10,C 0) 1.1029 0.000420 -0.0007 1.1023 13. B(H 11,C 1) 1.1091 0.000070 -0.0002 1.1089 14. B(H 12,C 1) 1.1147 -0.000054 0.0003 1.1150 15. B(H 13,C 2) 1.1122 -0.000286 0.0003 1.1125 16. B(H 14,C 3) 1.1041 0.000471 -0.0006 1.1036 17. B(H 15,C 4) 1.1013 -0.000026 0.0001 1.1013 18. B(H 16,C 5) 1.1017 0.000303 -0.0002 1.1015 19. B(H 17,C 6) 1.1041 0.000399 -0.0006 1.1035 20. B(H 18,C 7) 1.1120 -0.000409 0.0005 1.1124 21. B(H 19,C 8) 1.1088 0.000025 -0.0001 1.1087 22. B(H 20,C 8) 1.1154 0.000278 0.0000 1.1154 23. B(H 21,C 9) 1.1028 0.000378 -0.0002 1.1026 24. A(C 9,C 0,H 10) 121.16 -0.000733 0.32 121.47 25. A(C 1,C 0,H 10) 120.37 0.000454 -0.12 120.25 26. A(C 1,C 0,C 9) 118.48 0.000278 -0.20 118.28 27. A(C 2,C 1,H 12) 108.26 0.000396 -0.36 107.90 28. A(C 2,C 1,H 11) 109.03 -0.000023 0.33 109.37 29. A(H 11,C 1,H 12) 106.17 -0.000029 -0.04 106.13 30. A(C 0,C 1,H 12) 109.90 0.000285 -0.35 109.55 31. A(C 0,C 1,H 11) 111.58 -0.000202 0.24 111.82 32. A(C 0,C 1,C 2) 111.70 -0.000390 0.17 111.87 33. A(C 7,C 2,H 13) 107.40 0.000723 -0.26 107.14 34. A(C 3,C 2,H 13) 106.58 -0.000492 0.27 106.85 35. A(C 1,C 2,H 13) 104.62 -0.000510 0.28 104.91 36. A(C 1,C 2,C 3) 109.62 0.000208 -0.10 109.51 37. A(C 1,C 2,C 7) 112.74 0.000056 -0.17 112.57 38. A(C 3,C 2,C 7) 115.12 -0.000054 0.04 115.16 39. A(C 4,C 3,H 14) 119.82 -0.000510 0.17 119.99 40. A(C 2,C 3,H 14) 116.27 0.000188 -0.09 116.18 41. A(C 2,C 3,C 4) 123.90 0.000325 -0.09 123.82 42. A(C 5,C 4,H 15) 119.30 0.000990 -0.32 118.98 43. A(C 3,C 4,H 15) 119.68 -0.000851 0.29 119.98 44. A(C 3,C 4,C 5) 121.02 -0.000139 0.03 121.05 45. A(C 6,C 5,H 16) 120.39 0.000658 -0.21 120.18 46. A(C 4,C 5,H 16) 118.77 0.000025 0.02 118.79 47. A(C 4,C 5,C 6) 120.84 -0.000683 0.19 121.03 48. A(C 5,C 6,H 17) 119.63 -0.000902 0.33 119.97 49. A(C 7,C 6,H 17) 116.40 0.000474 -0.18 116.22 50. A(C 5,C 6,C 7) 123.96 0.000430 -0.16 123.80 51. A(C 6,C 7,C 8) 109.60 0.000104 -0.07 109.53 52. A(C 2,C 7,C 8) 112.66 -0.000033 -0.05 112.61 53. A(C 2,C 7,C 6) 115.16 0.000123 -0.02 115.14 54. A(C 8,C 7,H 18) 104.76 -0.000383 0.23 104.99 55. A(C 6,C 7,H 18) 106.41 -0.000384 0.32 106.73 56. A(C 2,C 7,H 18) 107.51 0.000510 -0.37 107.14 57. A(C 7,C 8,C 9) 111.70 -0.000381 0.15 111.85 58. A(H 19,C 8,H 20) 106.16 0.000097 -0.13 106.03 59. A(C 9,C 8,H 20) 109.25 -0.000696 0.13 109.38 60. A(C 7,C 8,H 20) 108.47 0.000999 -0.52 107.95 61. A(C 9,C 8,H 19) 111.58 -0.000189 0.47 112.05 62. A(C 7,C 8,H 19) 109.48 0.000227 -0.11 109.37 63. A(C 0,C 9,C 8) 118.37 0.000086 0.08 118.45 64. A(C 8,C 9,H 21) 120.16 0.000072 -0.09 120.07 65. A(C 0,C 9,H 21) 121.47 -0.000158 0.01 121.48 66. D(C 2,C 1,C 0,H 10) -133.69 0.000098 0.15 -133.54 67. D(H 11,C 1,C 0,H 10) -11.36 -0.000359 0.85 -10.51 68. D(H 12,C 1,C 0,C 9) -73.86 -0.000275 0.84 -73.02 69. D(C 2,C 1,C 0,C 9) 46.31 0.000160 0.26 46.57 70. D(H 11,C 1,C 0,C 9) 168.65 -0.000297 0.96 169.60 71. D(C 3,C 2,C 1,H 11) 62.83 0.000263 -0.64 62.20 72. D(C 7,C 2,C 1,C 0) -43.73 -0.000130 -0.18 -43.92 73. D(C 7,C 2,C 1,H 11) -167.52 0.000410 -0.81 -168.33 74. D(C 3,C 2,C 1,H 12) -52.25 0.000098 -0.58 -52.83 75. D(C 3,C 2,C 1,C 0) -173.39 -0.000276 -0.00 -173.39 76. D(C 7,C 2,C 1,H 12) 77.40 0.000244 -0.76 76.64 77. D(C 4,C 3,C 2,H 13) -119.37 -0.000425 -0.03 -119.40 78. D(C 4,C 3,C 2,C 7) -0.40 0.000106 -0.15 -0.56 79. D(H 14,C 3,C 2,C 1) -51.15 0.000175 -0.28 -51.43 80. D(C 4,C 3,C 2,C 1) 127.94 0.000321 -0.45 127.49 81. D(H 14,C 3,C 2,C 7) -179.50 -0.000040 0.02 -179.48 82. D(H 15,C 4,C 3,H 14) -0.57 0.000042 -0.03 -0.60 83. D(C 5,C 4,C 3,H 14) 179.46 0.000045 -0.04 179.42 84. D(C 5,C 4,C 3,C 2) 0.39 -0.000112 0.14 0.53 85. D(H 15,C 4,C 3,C 2) -179.64 -0.000116 0.15 -179.48 86. D(H 16,C 5,C 4,H 15) 0.01 0.000003 -0.01 0.00 87. D(H 16,C 5,C 4,C 3) 179.99 -0.000001 0.00 179.99 88. D(C 6,C 5,C 4,H 15) -179.94 0.000008 -0.01 -179.95 89. D(C 6,C 5,C 4,C 3) 0.04 0.000004 0.01 0.04 90. D(H 17,C 6,C 5,H 16) 0.58 -0.000026 0.01 0.59 91. D(C 7,C 6,C 5,C 4) -0.42 0.000101 -0.13 -0.55 92. D(C 7,C 6,C 5,H 16) 179.63 0.000107 -0.13 179.50 93. D(H 17,C 6,C 5,C 4) -179.47 -0.000032 0.01 -179.46 94. D(C 6,C 7,C 2,H 13) 118.54 -0.000152 0.21 118.75 95. D(C 6,C 7,C 2,C 3) 0.04 -0.000007 0.03 0.07 96. D(C 6,C 7,C 2,C 1) -126.74 -0.000302 0.30 -126.44 97. D(C 8,C 7,C 6,H 17) 51.20 -0.000121 0.11 51.31 98. D(C 8,C 7,C 6,C 5) -127.88 -0.000238 0.25 -127.63 99. D(C 2,C 7,C 6,H 17) 179.44 0.000026 -0.03 179.41 100. D(C 2,C 7,C 6,C 5) 0.36 -0.000091 0.10 0.47 101. D(C 8,C 7,C 2,H 13) -114.76 0.000071 0.05 -114.71 102. D(C 8,C 7,C 2,C 3) 126.73 0.000217 -0.12 126.61 103. D(H 18,C 7,C 6,C 5) 119.37 0.000353 -0.15 119.22 104. D(C 8,C 7,C 2,C 1) -0.04 -0.000079 0.14 0.11 105. D(H 19,C 8,C 7,H 18) 51.40 -0.000614 0.83 52.23 106. D(H 19,C 8,C 7,C 6) -62.42 -0.000025 0.37 -62.05 107. D(H 19,C 8,C 7,C 2) 167.97 -0.000251 0.49 168.46 108. D(C 9,C 8,C 7,H 18) -72.69 -0.000270 0.20 -72.49 109. D(C 9,C 8,C 7,C 6) 173.48 0.000319 -0.25 173.23 110. D(C 9,C 8,C 7,C 2) 43.87 0.000093 -0.13 43.74 111. D(H 21,C 9,C 8,H 19) 10.30 -0.000107 -0.04 10.26 112. D(H 21,C 9,C 8,C 7) 133.21 -0.000227 0.25 133.46 113. D(C 0,C 9,C 8,H 20) 73.21 0.000263 -0.30 72.91 114. D(C 0,C 9,C 8,H 19) -169.71 -0.000164 -0.12 -169.83 115. D(C 0,C 9,C 8,C 7) -46.80 -0.000284 0.17 -46.63 116. D(H 21,C 9,C 0,H 10) 0.24 -0.000033 -0.15 0.09 117. D(H 21,C 9,C 0,C 1) -179.77 -0.000096 -0.26 -180.02 118. D(C 8,C 9,C 0,H 10) -179.74 0.000023 -0.07 -179.81 119. D(C 8,C 9,C 0,C 1) 0.25 -0.000039 -0.18 0.07 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.617 %) Internal coordinates : 0.000 s ( 0.731 %) B/P matrices and projection : 0.001 s (32.084 %) Hessian update/contruction : 0.001 s (15.379 %) Making the step : 0.001 s (34.232 %) Converting the step to Cartesian: 0.000 s ( 3.451 %) Storing new data : 0.000 s ( 1.691 %) Checking convergence : 0.000 s ( 1.394 %) Final printing : 0.000 s (10.352 %) Total time : 0.004 s Time for energy+gradient : 9.720 s Time for complete geometry iter : 10.352 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.450736 -0.246052 0.170769 C -1.493166 0.893978 0.377158 C -0.231806 0.767930 -0.537905 C 0.764463 1.843407 -0.174668 C 2.062744 1.599615 0.117110 C 2.600958 0.237692 0.086878 C 1.815260 -0.815703 -0.234600 C 0.346844 -0.697333 -0.571946 C -0.474091 -1.688100 0.314361 C -1.954648 -1.499516 0.139620 H -3.528943 -0.050751 0.051001 H -1.977728 1.875865 0.201770 H -1.147831 0.903821 1.437323 H -0.597481 0.999898 -1.562648 H 0.374977 2.875261 -0.137128 H 2.732849 2.432354 0.382428 H 3.663700 0.081781 0.330805 H 2.236868 -1.835453 -0.243262 H 0.225781 -1.073514 -1.611826 H -0.157948 -2.727488 0.093075 H -0.200721 -1.503424 1.379886 H -2.609344 -2.374270 -0.008202 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.631220 -0.464971 0.322707 1 C 6.0000 0 12.011 -2.821676 1.689374 0.712725 2 C 6.0000 0 12.011 -0.438050 1.451177 -1.016492 3 C 6.0000 0 12.011 1.444626 3.483535 -0.330075 4 C 6.0000 0 12.011 3.898021 3.022834 0.221306 5 C 6.0000 0 12.011 4.915099 0.449173 0.164176 6 C 6.0000 0 12.011 3.430343 -1.541456 -0.443330 7 C 6.0000 0 12.011 0.655440 -1.317769 -1.080822 8 C 6.0000 0 12.011 -0.895903 -3.190047 0.594056 9 C 6.0000 0 12.011 -3.693749 -2.833675 0.263843 10 H 1.0000 0 1.008 -6.668737 -0.095905 0.096379 11 H 1.0000 0 1.008 -3.737364 3.544871 0.381289 12 H 1.0000 0 1.008 -2.169087 1.707974 2.716147 13 H 1.0000 0 1.008 -1.129075 1.889534 -2.952976 14 H 1.0000 0 1.008 0.708604 5.433456 -0.259134 15 H 1.0000 0 1.008 5.164336 4.596483 0.722685 16 H 1.0000 0 1.008 6.923390 0.154543 0.625131 17 H 1.0000 0 1.008 4.227067 -3.468503 -0.459698 18 H 1.0000 0 1.008 0.426664 -2.028647 -3.045910 19 H 1.0000 0 1.008 -0.298479 -5.154205 0.175887 20 H 1.0000 0 1.008 -0.379307 -2.841059 2.607606 21 H 1.0000 0 1.008 -4.930946 -4.486721 -0.015499 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.503064973902 0.00000000 0.00000000 C 2 1 0 1.563412173346 111.86834553 0.00000000 C 3 2 1 1.510345786401 109.51269749 186.60694892 C 4 3 2 1.352812640811 123.82014997 127.49568751 C 5 4 3 1.464725652322 121.04760070 0.53116982 C 6 5 4 1.352890498591 121.02973609 0.04251702 C 7 6 5 1.511310176963 123.80230620 359.44601323 C 8 7 6 1.562400190196 109.52563684 232.37140107 C 1 2 3 1.348423741826 118.28427323 46.57392186 H 1 2 3 1.102278594124 120.24508054 226.46155905 H 2 1 3 1.108901375737 111.80751469 123.03653056 H 2 1 3 1.115035075352 109.54568744 240.40250564 H 3 2 1 1.112486368025 104.89974474 72.24340357 H 4 3 2 1.103554244793 116.17927734 308.57249378 H 5 4 3 1.101312524036 119.97548288 180.51801325 H 6 5 4 1.101466909636 118.78831807 179.99138477 H 7 6 5 1.103502354239 119.96757435 180.54074984 H 8 7 6 1.112437916424 106.73272642 119.21865358 H 9 8 7 1.108711018871 109.35598716 297.94442515 H 9 8 7 1.115427884069 107.94655608 52.85878497 H 10 1 2 1.102575888550 121.47611530 179.97446026 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.840381162164 0.00000000 0.00000000 C 2 1 0 2.954420842063 111.86834553 0.00000000 C 3 2 1 2.854139903820 109.51269749 186.60694892 C 4 3 2 2.556445401640 123.82014997 127.49568751 C 5 4 3 2.767930344217 121.04760070 0.53116982 C 6 5 4 2.556592531522 121.02973609 0.04251702 C 7 6 5 2.855962337869 123.80230620 359.44601323 C 8 7 6 2.952508471056 109.52563684 232.37140107 C 1 2 3 2.548151584529 118.28427323 46.57392186 H 1 2 3 2.083004666177 120.24508054 226.46155905 H 2 1 3 2.095519909672 111.80751469 123.03653056 H 2 1 3 2.107110922131 109.54568744 240.40250564 H 3 2 1 2.102294563289 104.89974474 72.24340357 H 4 3 2 2.085415296586 116.17927734 308.57249378 H 5 4 3 2.081179058286 119.97548288 180.51801325 H 6 5 4 2.081470804788 118.78831807 179.99138477 H 7 6 5 2.085317237649 119.96757435 180.54074984 H 8 7 6 2.102203003031 106.73272642 119.21865358 H 9 8 7 2.095160187327 109.35598716 297.94442515 H 9 8 7 2.107853223030 107.94655608 52.85878497 H 10 1 2 2.083566471224 121.47611530 179.97446026 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 22 Number of basis functions ... 200 Number of shells ... 96 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 ... 622 # of shells in Aux-J ... 210 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 = 96 => 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 ... 4656 Shell pairs after pre-screening ... 4381 Total number of primitive shell pairs ... 16456 Primitive shell pairs kept ... 11271 la=0 lb=0: 1407 shell pairs la=1 lb=0: 1623 shell pairs la=1 lb=1: 494 shell pairs la=2 lb=0: 502 shell pairs la=2 lb=1: 304 shell pairs la=2 lb=2: 51 shell pairs Checking whether 4 symmetric matrices of dimension 200 fit in memory :Max Core in MB = 4096.00 MB in use = 9.24 MB left = 4086.76 MB needed = 0.61 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.244455429418 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.200e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.007 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 98074 Total number of batches ... 1542 Average number of points per batch ... 63 Average number of grid points per atom ... 4458 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 25.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.1 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 -387.4354187841960311 0.00e+00 7.08e-04 4.29e-03 2.19e-04 0.4 *** Restarting incremental Fock matrix formation *** 2 -387.4355021955730081 -8.34e-05 2.20e-04 1.03e-03 2.41e-04 0.2 3 -387.4355073602463335 -5.16e-06 1.27e-04 1.20e-03 3.92e-04 0.2 4 -387.4355070469539442 3.13e-07 9.17e-05 8.51e-04 4.97e-04 0.2 5 -387.4355092397523777 -2.19e-06 5.85e-05 4.34e-04 1.29e-04 0.2 6 -387.4355092260965421 1.37e-08 3.69e-05 2.53e-04 6.62e-05 0.1 7 -387.4355096857608487 -4.60e-07 1.91e-05 2.19e-04 4.30e-05 0.1 8 -387.4355095917109111 9.40e-08 1.42e-05 1.69e-04 1.12e-04 0.2 9 -387.4355097067967790 -1.15e-07 4.67e-06 2.56e-05 3.93e-06 0.2 10 -387.4355096959401408 1.09e-08 2.68e-06 1.95e-05 8.52e-06 0.1 11 -387.4355097047606478 -8.82e-09 1.51e-06 1.03e-05 2.76e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -387.43550970299725 Eh -10542.65620 eV Components: Nuclear Repulsion : 502.24445542941839 Eh 13666.76644 eV Electronic Energy : -889.67996513241565 Eh -24209.42263 eV One Electron Energy: -1517.59912748502097 Eh -41295.97171 eV Two Electron Energy: 627.91916235260533 Eh 17086.54907 eV Virial components: Potential Energy : -770.24037014452688 Eh -20959.30602 eV Kinetic Energy : 382.80486044152957 Eh 10416.64982 eV Virial Ratio : 2.01209663131269 DFT components: N(Alpha) : 35.999958346029 electrons N(Beta) : 35.999958346029 electrons N(Total) : 71.999916692057 electrons E(X) : -55.664235996780 Eh E(C) : -2.383829835396 Eh E(XC) : -58.048065832176 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.8205e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0287e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5135e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7372e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.7567e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0620e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.0 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024748908 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -387.460258611338 ------------------------- -------------------- ************************************************************ * 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 ( 0.7 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000535661 -0.000017038 0.000074895 2 C : -0.000423894 0.000293615 0.000133260 3 C : -0.000098007 0.000241889 -0.000169648 4 C : 0.000166275 0.000550407 -0.000058495 5 C : 0.000434519 0.000365339 0.000049585 6 C : 0.000567668 0.000028457 0.000042159 7 C : 0.000496487 -0.000285559 -0.000077379 8 C : 0.000091130 -0.000236617 -0.000180804 9 C : -0.000106850 -0.000509291 0.000113967 10 C : -0.000401734 -0.000356077 0.000066516 11 H : -0.000132448 0.000002949 0.000005296 12 H : -0.000113803 0.000101106 0.000021228 13 H : -0.000121754 0.000071816 0.000092035 14 H : -0.000046120 0.000100771 -0.000120907 15 H : 0.000019599 0.000155255 -0.000006980 16 H : 0.000079503 0.000087558 0.000025520 17 H : 0.000118195 -0.000010425 0.000023393 18 H : 0.000120271 -0.000099561 -0.000012642 19 H : 0.000033419 -0.000100137 -0.000125705 20 H : -0.000013581 -0.000152403 0.000015101 21 H : -0.000038543 -0.000139197 0.000086741 22 H : -0.000094671 -0.000092855 0.000002863 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 ... 0.0017134261 RMS gradient ... 0.0002109082 MAX gradient ... 0.0005676684 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000226758 -0.000145443 -0.000088529 2 C : -0.000410448 0.000258088 0.000594924 3 C : 0.000321120 0.000284880 -0.000715727 4 C : -0.000619918 0.000425003 -0.000036766 5 C : 0.001114423 -0.000038492 0.000255624 6 C : 0.000687420 0.000308631 0.000229572 7 C : -0.000056811 -0.000909606 -0.000222869 8 C : -0.000524359 -0.000109946 -0.000555565 9 C : -0.000118662 -0.000938746 -0.000037768 10 C : 0.000323537 0.000934293 0.000211072 11 H : -0.000107606 -0.000137386 0.000065425 12 H : -0.000156876 -0.000097977 -0.000231687 13 H : -0.000045762 0.000025008 -0.000018877 14 H : -0.000155518 0.000111348 0.000168312 15 H : 0.000033209 0.000126242 0.000076206 16 H : -0.000258046 0.000213283 -0.000075661 17 H : 0.000093009 0.000041359 -0.000004744 18 H : 0.000157984 -0.000018253 0.000081830 19 H : 0.000159842 -0.000165094 0.000158671 20 H : 0.000095363 0.000060536 -0.000003853 21 H : -0.000209555 -0.000078769 0.000174997 22 H : -0.000095590 -0.000148959 -0.000024588 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002104344 -0.0001036805 -0.0002102450 Norm of the Cartesian gradient ... 0.0027988251 RMS gradient ... 0.0003445116 MAX gradient ... 0.0011144231 ------- TIMINGS ------- Total SCF gradient time .... 1.061 sec Densities .... 0.001 sec ( 0.1%) One electron gradient .... 0.052 sec ( 4.9%) RI-J Coulomb gradient .... 0.233 sec ( 21.9%) XC gradient .... 0.735 sec ( 69.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 119 Current Energy .... -387.460258611 Eh Current gradient norm .... 0.002798825 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 .... 0.999699421 Lowest eigenvalues of augmented Hessian: -0.000026119 0.014692602 0.018065870 0.021916645 0.023898057 Length of the computed step .... 0.024524052 The final length of the internal step .... 0.024524052 Converting the step to Cartesian space: Initial RMS(Int)= 0.0022481162 Transforming coordinates: Iter 0: RMS(Cart)= 0.0043347322 RMS(Int)= 0.0022481303 done Storing new coordinates .... done The predicted energy change is .... -0.000013067 Previously predicted energy change .... -0.000079633 Actually observed energy change .... -0.000097871 Ratio of predicted to observed change .... 1.229030571 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000978714 0.0000050000 NO RMS gradient 0.0002336208 0.0001000000 NO MAX gradient 0.0010844686 0.0003000000 NO RMS step 0.0022481162 0.0020000000 NO MAX step 0.0073249858 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0016 Max(Angles) 0.14 Max(Dihed) 0.42 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5031 0.000140 -0.0001 1.5029 2. B(C 2,C 1) 1.5634 0.000796 -0.0016 1.5618 3. B(C 3,C 2) 1.5103 0.000481 -0.0008 1.5096 4. B(C 4,C 3) 1.3528 0.000968 -0.0009 1.3519 5. B(C 5,C 4) 1.4647 0.000431 -0.0007 1.4640 6. B(C 6,C 5) 1.3529 0.001084 -0.0009 1.3519 7. B(C 7,C 2) 1.5758 0.000829 -0.0008 1.5750 8. B(C 7,C 6) 1.5113 0.000821 -0.0011 1.5102 9. B(C 8,C 7) 1.5624 0.000535 -0.0007 1.5617 10. B(C 9,C 8) 1.5027 0.000029 -0.0004 1.5023 11. B(C 9,C 0) 1.3484 -0.000119 0.0001 1.3485 12. B(H 10,C 0) 1.1023 0.000073 -0.0002 1.1021 13. B(H 11,C 1) 1.1089 0.000016 -0.0001 1.1089 14. B(H 12,C 1) 1.1150 -0.000029 0.0001 1.1152 15. B(H 13,C 2) 1.1125 -0.000082 0.0002 1.1127 16. B(H 14,C 3) 1.1036 0.000110 -0.0002 1.1034 17. B(H 15,C 4) 1.1013 -0.000013 0.0000 1.1013 18. B(H 16,C 5) 1.1015 0.000082 -0.0001 1.1014 19. B(H 17,C 6) 1.1035 0.000075 -0.0001 1.1034 20. B(H 18,C 7) 1.1124 -0.000109 0.0002 1.1127 21. B(H 19,C 8) 1.1087 -0.000027 0.0000 1.1088 22. B(H 20,C 8) 1.1154 0.000100 -0.0001 1.1153 23. B(H 21,C 9) 1.1026 0.000179 -0.0003 1.1023 24. A(C 9,C 0,H 10) 121.47 -0.000128 0.10 121.57 25. A(C 1,C 0,H 10) 120.25 0.000183 -0.03 120.22 26. A(C 1,C 0,C 9) 118.28 -0.000056 -0.07 118.22 27. A(C 2,C 1,H 12) 107.90 0.000079 -0.08 107.81 28. A(C 2,C 1,H 11) 109.35 0.000065 0.07 109.42 29. A(H 11,C 1,H 12) 106.13 0.000064 -0.04 106.10 30. A(C 0,C 1,H 12) 109.55 -0.000009 -0.07 109.48 31. A(C 0,C 1,H 11) 111.81 -0.000078 0.11 111.92 32. A(C 0,C 1,C 2) 111.87 -0.000106 0.00 111.87 33. A(C 7,C 2,H 13) 107.14 0.000190 -0.09 107.05 34. A(C 3,C 2,H 13) 106.85 -0.000061 0.04 106.89 35. A(C 1,C 2,H 13) 104.90 -0.000196 0.12 105.02 36. A(C 1,C 2,C 3) 109.51 0.000099 -0.01 109.50 37. A(C 1,C 2,C 7) 112.57 -0.000052 -0.06 112.51 38. A(C 3,C 2,C 7) 115.16 0.000000 0.01 115.17 39. A(C 4,C 3,H 14) 119.99 -0.000124 0.05 120.04 40. A(C 2,C 3,H 14) 116.18 0.000065 -0.03 116.15 41. A(C 2,C 3,C 4) 123.82 0.000060 -0.03 123.79 42. A(C 5,C 4,H 15) 118.98 0.000339 -0.12 118.86 43. A(C 3,C 4,H 15) 119.98 -0.000375 0.12 120.10 44. A(C 3,C 4,C 5) 121.05 0.000036 -0.00 121.04 45. A(C 6,C 5,H 16) 120.18 0.000086 -0.04 120.14 46. A(C 4,C 5,H 16) 118.79 -0.000022 0.01 118.80 47. A(C 4,C 5,C 6) 121.03 -0.000064 0.03 121.06 48. A(C 5,C 6,H 17) 119.97 -0.000139 0.08 120.05 49. A(C 7,C 6,H 17) 116.22 0.000187 -0.06 116.16 50. A(C 5,C 6,C 7) 123.80 -0.000048 -0.03 123.78 51. A(C 6,C 7,C 8) 109.53 0.000068 -0.01 109.51 52. A(C 2,C 7,C 8) 112.61 -0.000031 -0.05 112.56 53. A(C 2,C 7,C 6) 115.14 0.000017 0.01 115.15 54. A(C 8,C 7,H 18) 104.99 -0.000090 0.07 105.06 55. A(C 6,C 7,H 18) 106.73 -0.000083 0.11 106.84 56. A(C 2,C 7,H 18) 107.14 0.000105 -0.10 107.03 57. A(C 7,C 8,C 9) 111.85 -0.000240 0.04 111.89 58. A(H 19,C 8,H 20) 106.02 -0.000002 -0.02 106.00 59. A(C 9,C 8,H 20) 109.38 -0.000292 0.09 109.46 60. A(C 7,C 8,H 20) 107.95 0.000325 -0.14 107.80 61. A(C 9,C 8,H 19) 112.05 0.000259 0.03 112.08 62. A(C 7,C 8,H 19) 109.36 -0.000033 -0.01 109.35 63. A(C 0,C 9,C 8) 118.45 0.000517 -0.12 118.34 64. A(C 8,C 9,H 21) 120.07 -0.000274 0.06 120.13 65. A(C 0,C 9,H 21) 121.48 -0.000242 0.06 121.54 66. D(C 2,C 1,C 0,H 10) -133.54 -0.000027 0.24 -133.30 67. D(H 11,C 1,C 0,H 10) -10.50 -0.000078 0.41 -10.10 68. D(H 12,C 1,C 0,C 9) -73.02 -0.000032 0.36 -72.66 69. D(C 2,C 1,C 0,C 9) 46.57 -0.000007 0.21 46.79 70. D(H 11,C 1,C 0,C 9) 169.61 -0.000058 0.38 169.99 71. D(C 3,C 2,C 1,H 11) 62.19 0.000172 -0.38 61.81 72. D(C 7,C 2,C 1,C 0) -43.92 0.000085 -0.23 -44.14 73. D(C 7,C 2,C 1,H 11) -168.33 0.000213 -0.42 -168.75 74. D(C 3,C 2,C 1,H 12) -52.83 0.000020 -0.32 -53.16 75. D(C 3,C 2,C 1,C 0) -173.39 0.000045 -0.18 -173.58 76. D(C 7,C 2,C 1,H 12) 76.64 0.000061 -0.37 76.28 77. D(C 4,C 3,C 2,H 13) -119.40 -0.000115 -0.07 -119.48 78. D(C 4,C 3,C 2,C 7) -0.56 0.000082 -0.14 -0.70 79. D(H 14,C 3,C 2,C 1) -51.43 0.000051 -0.17 -51.60 80. D(C 4,C 3,C 2,C 1) 127.50 0.000097 -0.23 127.27 81. D(H 14,C 3,C 2,C 7) -179.48 0.000036 -0.09 -179.57 82. D(H 15,C 4,C 3,H 14) -0.60 -0.000009 0.03 -0.57 83. D(C 5,C 4,C 3,H 14) 179.42 -0.000007 0.03 179.45 84. D(C 5,C 4,C 3,C 2) 0.53 -0.000057 0.10 0.63 85. D(H 15,C 4,C 3,C 2) -179.48 -0.000059 0.09 -179.39 86. D(H 16,C 5,C 4,H 15) 0.00 -0.000001 0.01 0.02 87. D(H 16,C 5,C 4,C 3) 179.99 -0.000003 0.01 180.00 88. D(C 6,C 5,C 4,H 15) -179.94 -0.000006 0.02 -179.92 89. D(C 6,C 5,C 4,C 3) 0.04 -0.000008 0.02 0.06 90. D(H 17,C 6,C 5,H 16) 0.59 0.000020 -0.03 0.56 91. D(C 7,C 6,C 5,C 4) -0.55 0.000043 -0.08 -0.63 92. D(C 7,C 6,C 5,H 16) 179.50 0.000038 -0.06 179.43 93. D(H 17,C 6,C 5,C 4) -179.46 0.000024 -0.04 -179.50 94. D(C 6,C 7,C 2,H 13) 118.75 0.000012 0.09 118.84 95. D(C 6,C 7,C 2,C 3) 0.07 -0.000046 0.08 0.15 96. D(C 6,C 7,C 2,C 1) -126.44 -0.000138 0.15 -126.29 97. D(C 8,C 7,C 6,H 17) 51.31 -0.000028 0.06 51.38 98. D(C 8,C 7,C 6,C 5) -127.63 -0.000043 0.09 -127.53 99. D(C 2,C 7,C 6,H 17) 179.41 0.000002 -0.01 179.40 100. D(C 2,C 7,C 6,C 5) 0.47 -0.000012 0.02 0.49 101. D(C 8,C 7,C 2,H 13) -114.71 0.000094 0.03 -114.68 102. D(C 8,C 7,C 2,C 3) 126.61 0.000036 0.02 126.63 103. D(H 18,C 7,C 6,C 5) 119.22 0.000072 -0.03 119.19 104. D(C 8,C 7,C 2,C 1) 0.10 -0.000056 0.09 0.19 105. D(H 19,C 8,C 7,H 18) 52.22 -0.000078 0.28 52.50 106. D(H 19,C 8,C 7,C 6) -62.06 0.000033 0.13 -61.93 107. D(H 19,C 8,C 7,C 2) 168.45 -0.000021 0.17 168.62 108. D(C 9,C 8,C 7,H 18) -72.49 -0.000217 0.21 -72.28 109. D(C 9,C 8,C 7,C 6) 173.23 -0.000107 0.06 173.29 110. D(C 9,C 8,C 7,C 2) 43.74 -0.000161 0.10 43.84 111. D(H 21,C 9,C 8,H 19) 10.26 0.000018 -0.13 10.13 112. D(H 21,C 9,C 8,C 7) 133.47 -0.000012 -0.08 133.38 113. D(C 0,C 9,C 8,H 20) 72.90 0.000026 -0.18 72.72 114. D(C 0,C 9,C 8,H 19) -169.84 -0.000006 -0.14 -169.97 115. D(C 0,C 9,C 8,C 7) -46.63 -0.000036 -0.09 -46.72 116. D(H 21,C 9,C 0,H 10) 0.09 0.000017 -0.08 0.01 117. D(H 21,C 9,C 0,C 1) 179.97 -0.000003 -0.06 179.92 118. D(C 8,C 9,C 0,H 10) -179.81 0.000041 -0.07 -179.88 119. D(C 8,C 9,C 0,C 1) 0.07 0.000021 -0.05 0.02 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.519 %) Internal coordinates : 0.000 s ( 0.547 %) B/P matrices and projection : 0.004 s (63.091 %) Hessian update/contruction : 0.001 s ( 9.424 %) Making the step : 0.001 s (15.902 %) Converting the step to Cartesian: 0.000 s ( 2.089 %) Storing new data : 0.000 s ( 0.968 %) Checking convergence : 0.000 s ( 0.827 %) Final printing : 0.000 s ( 6.619 %) Total time : 0.007 s Time for energy+gradient : 6.584 s Time for complete geometry iter : 7.205 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.449842 -0.245915 0.169640 C -1.490602 0.892229 0.377810 C -0.232082 0.767494 -0.538639 C 0.763336 1.843122 -0.176757 C 2.060321 1.599422 0.116833 C 2.598004 0.238021 0.088000 C 1.813766 -0.815026 -0.234204 C 0.346695 -0.696891 -0.572332 C -0.474197 -1.686183 0.314447 C -1.954468 -1.499766 0.138665 H -3.527244 -0.048065 0.048333 H -1.973149 1.876281 0.209466 H -1.142242 0.895846 1.437147 H -0.598066 0.997350 -1.563930 H 0.373282 2.874622 -0.141110 H 2.731951 2.430731 0.382928 H 3.660193 0.081751 0.333609 H 2.234381 -1.835026 -0.242765 H 0.224525 -1.071774 -1.612790 H -0.156206 -2.725661 0.096046 H -0.199794 -1.497970 1.378979 H -2.608562 -2.374593 -0.009376 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.629531 -0.464711 0.320574 1 C 6.0000 0 12.011 -2.816829 1.686069 0.713958 2 C 6.0000 0 12.011 -0.438571 1.450353 -1.017881 3 C 6.0000 0 12.011 1.442497 3.482996 -0.334022 4 C 6.0000 0 12.011 3.893443 3.022470 0.220782 5 C 6.0000 0 12.011 4.909516 0.449794 0.166297 6 C 6.0000 0 12.011 3.427520 -1.540176 -0.442582 7 C 6.0000 0 12.011 0.655158 -1.316932 -1.081550 8 C 6.0000 0 12.011 -0.896103 -3.186424 0.594218 9 C 6.0000 0 12.011 -3.693410 -2.834147 0.262039 10 H 1.0000 0 1.008 -6.665526 -0.090831 0.091336 11 H 1.0000 0 1.008 -3.728711 3.545658 0.395834 12 H 1.0000 0 1.008 -2.158525 1.692904 2.715814 13 H 1.0000 0 1.008 -1.130181 1.884719 -2.955400 14 H 1.0000 0 1.008 0.705400 5.432248 -0.266659 15 H 1.0000 0 1.008 5.162639 4.593415 0.723628 16 H 1.0000 0 1.008 6.916763 0.154486 0.630429 17 H 1.0000 0 1.008 4.222368 -3.467697 -0.458759 18 H 1.0000 0 1.008 0.424290 -2.025360 -3.047731 19 H 1.0000 0 1.008 -0.295186 -5.150754 0.181501 20 H 1.0000 0 1.008 -0.377556 -2.830753 2.605892 21 H 1.0000 0 1.008 -4.929469 -4.487330 -0.017718 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502946663514 0.00000000 0.00000000 C 2 1 0 1.561829203350 111.87231203 0.00000000 C 3 2 1 1.509567141854 109.49807867 186.42164883 C 4 3 2 1.351944606100 123.79460319 127.26702735 C 5 4 3 1.464017552814 121.04307150 0.62790083 C 6 5 4 1.351944193014 121.06210471 0.06202532 C 7 6 5 1.510159759920 123.77688223 359.37018883 C 8 7 6 1.561710501734 109.50854017 232.46497750 C 1 2 3 1.348517198211 118.21883309 46.78764404 H 1 2 3 1.102114148394 120.21393633 226.69815059 H 2 1 3 1.108850692336 111.91739319 123.20759900 H 2 1 3 1.115150945565 109.47586383 240.55064564 H 3 2 1 1.112654420374 105.02006817 71.95306858 H 4 3 2 1.103360770623 116.15292112 308.40170364 H 5 4 3 1.101347564036 120.09537237 180.61015021 H 6 5 4 1.101358196219 118.80009689 179.99967385 H 7 6 5 1.103354446830 120.05174639 180.49729943 H 8 7 6 1.112661573865 106.83894561 119.18446070 H 9 8 7 1.108752746945 109.34684256 298.06968126 H 9 8 7 1.115325213925 107.80295812 52.87877755 H 10 1 2 1.102305335001 121.53547716 179.91963589 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.840157587932 0.00000000 0.00000000 C 2 1 0 2.951429462291 111.87231203 0.00000000 C 3 2 1 2.852668478871 109.49807867 186.42164883 C 4 3 2 2.554805053761 123.79460319 127.26702735 C 5 4 3 2.766592230072 121.04307150 0.62790083 C 6 5 4 2.554804273142 121.06210471 0.06202532 C 7 6 5 2.853788364717 123.77688223 359.37018883 C 8 7 6 2.951205148746 109.50854017 232.46497750 C 1 2 3 2.548328191501 118.21883309 46.78764404 H 1 2 3 2.082693908785 120.21393633 226.69815059 H 2 1 3 2.095424131925 111.91739319 123.20759900 H 2 1 3 2.107329885100 109.47586383 240.55064564 H 3 2 1 2.102612136204 105.02006817 71.95306858 H 4 3 2 2.085049683390 116.15292112 308.40170364 H 5 4 3 2.081245274290 120.09537237 180.61015021 H 6 5 4 2.081265366203 118.80009689 179.99967385 H 7 6 5 2.085037733153 120.05174639 180.49729943 H 8 7 6 2.102625654343 106.83894561 119.18446070 H 9 8 7 2.095239041958 109.34684256 298.06968126 H 9 8 7 2.107659204575 107.80295812 52.87877755 H 10 1 2 2.083055199113 121.53547716 179.91963589 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 22 Number of basis functions ... 200 Number of shells ... 96 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 ... 622 # of shells in Aux-J ... 210 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 = 96 => 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 ... 4656 Shell pairs after pre-screening ... 4381 Total number of primitive shell pairs ... 16456 Primitive shell pairs kept ... 11275 la=0 lb=0: 1407 shell pairs la=1 lb=0: 1623 shell pairs la=1 lb=1: 494 shell pairs la=2 lb=0: 502 shell pairs la=2 lb=1: 304 shell pairs la=2 lb=2: 51 shell pairs Checking whether 4 symmetric matrices of dimension 200 fit in memory :Max Core in MB = 4096.00 MB in use = 9.24 MB left = 4086.76 MB needed = 0.61 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.524384091851 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.180e-04 Time for diagonalization ... 0.005 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.002 sec Total time needed ... 0.007 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 98068 Total number of batches ... 1541 Average number of points per batch ... 63 Average number of grid points per atom ... 4458 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 25.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 12.1 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 -387.4354890687064312 0.00e+00 3.45e-04 2.85e-03 7.30e-05 0.2 *** Restarting incremental Fock matrix formation *** 2 -387.4355035657252415 -1.45e-05 9.63e-05 5.61e-04 7.78e-05 0.2 3 -387.4355045661339432 -1.00e-06 4.66e-05 3.90e-04 6.57e-05 0.1 4 -387.4355046014732693 -3.53e-08 2.91e-05 2.76e-04 7.76e-05 0.1 5 -387.4355047607622851 -1.59e-07 1.89e-05 1.86e-04 5.92e-05 0.2 6 -387.4355046925053898 6.83e-08 1.46e-05 1.08e-04 8.97e-05 0.3 7 -387.4355047828502734 -9.03e-08 5.12e-06 5.93e-05 9.45e-06 0.2 8 -387.4355047826030045 2.47e-10 3.58e-06 4.50e-05 2.43e-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 : -387.43550478687251 Eh -10542.65606 eV Components: Nuclear Repulsion : 502.52438409185089 Eh 13674.38368 eV Electronic Energy : -889.95988887872340 Eh -24217.03975 eV One Electron Energy: -1518.15405498879750 Eh -41311.07205 eV Two Electron Energy: 628.19416611007409 Eh 17094.03230 eV Virial components: Potential Energy : -770.25559369055361 Eh -20959.72028 eV Kinetic Energy : 382.82008890368110 Eh 10417.06421 eV Virial Ratio : 2.01205635758669 DFT components: N(Alpha) : 35.999964046780 electrons N(Beta) : 35.999964046780 electrons N(Total) : 71.999928093560 electrons E(X) : -55.667756674261 Eh E(C) : -2.384165463058 Eh E(XC) : -58.051922137319 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.4727e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.5011e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5820e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5281e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4347e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.6586e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024770058 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -387.460274844692 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) XC gradient ... done ( 1.0 sec) Dispersion correction ... done ( 0.1 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000535954 -0.000017236 0.000074817 2 C : -0.000423938 0.000292855 0.000134075 3 C : -0.000097799 0.000241583 -0.000169755 4 C : 0.000166143 0.000550625 -0.000059128 5 C : 0.000435038 0.000365816 0.000049359 6 C : 0.000568432 0.000028735 0.000042288 7 C : 0.000496927 -0.000285705 -0.000077268 8 C : 0.000091081 -0.000236287 -0.000180775 9 C : -0.000107155 -0.000508740 0.000114343 10 C : -0.000402154 -0.000356121 0.000066413 11 H : -0.000132691 0.000003050 0.000005211 12 H : -0.000113886 0.000101440 0.000021600 13 H : -0.000122054 0.000071292 0.000091922 14 H : -0.000046177 0.000100687 -0.000121015 15 H : 0.000019466 0.000155448 -0.000007270 16 H : 0.000079689 0.000087630 0.000025545 17 H : 0.000118405 -0.000010383 0.000023530 18 H : 0.000120356 -0.000099746 -0.000012651 19 H : 0.000033382 -0.000100115 -0.000125811 20 H : -0.000013511 -0.000152690 0.000015180 21 H : -0.000038811 -0.000139134 0.000086591 22 H : -0.000094788 -0.000093002 0.000002799 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 ... 0.0017142116 RMS gradient ... 0.0002110049 MAX gradient ... 0.0005684321 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000153233 -0.000190237 -0.000049767 2 C : -0.000104507 0.000179723 0.000106654 3 C : 0.000249363 0.000343689 -0.000153694 4 C : -0.000119410 -0.000000854 0.000069228 5 C : 0.000257315 -0.000280769 0.000008505 6 C : -0.000120102 0.000217299 0.000003509 7 C : 0.000170978 -0.000144694 0.000002941 8 C : -0.000062067 -0.000109499 -0.000011947 9 C : -0.000371964 -0.000491479 -0.000125228 10 C : 0.000366048 0.000563620 0.000141883 11 H : 0.000015121 -0.000038818 0.000053990 12 H : -0.000050533 -0.000048233 -0.000126158 13 H : -0.000000408 -0.000042336 -0.000015002 14 H : -0.000066595 -0.000060050 0.000005848 15 H : 0.000021099 -0.000018065 0.000043375 16 H : -0.000099678 0.000087058 -0.000022762 17 H : -0.000004783 -0.000017338 -0.000016350 18 H : -0.000005504 0.000023675 0.000034429 19 H : 0.000010489 0.000001315 -0.000008028 20 H : 0.000136448 0.000066609 -0.000006220 21 H : -0.000054319 -0.000002388 0.000027841 22 H : -0.000013756 -0.000038228 0.000036953 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002156607 -0.0001096111 -0.0002184092 Norm of the Cartesian gradient ... 0.0012524560 RMS gradient ... 0.0001541667 MAX gradient ... 0.0005636199 ------- TIMINGS ------- Total SCF gradient time .... 1.610 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.078 sec ( 4.9%) RI-J Coulomb gradient .... 0.391 sec ( 24.3%) XC gradient .... 1.046 sec ( 65.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 119 Current Energy .... -387.460274845 Eh Current gradient norm .... 0.001252456 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999882912 Lowest eigenvalues of augmented Hessian: -0.000005414 0.012702682 0.016523238 0.022170760 0.023729084 Length of the computed step .... 0.015304158 The final length of the internal step .... 0.015304158 Converting the step to Cartesian space: Initial RMS(Int)= 0.0014029299 Transforming coordinates: Iter 0: RMS(Cart)= 0.0027195245 RMS(Int)= 0.5759685803 done Storing new coordinates .... done The predicted energy change is .... -0.000002708 Previously predicted energy change .... -0.000013067 Actually observed energy change .... -0.000016233 Ratio of predicted to observed change .... 1.242269398 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000162334 0.0000050000 NO RMS gradient 0.0000693530 0.0001000000 YES MAX gradient 0.0002858856 0.0003000000 YES RMS step 0.0014029299 0.0020000000 YES MAX step 0.0043013109 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0006 Max(Angles) 0.10 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) 1.5029 0.000030 -0.0001 1.5029 2. B(C 2,C 1) 1.5618 0.000157 -0.0006 1.5612 3. B(C 3,C 2) 1.5096 -0.000080 -0.0001 1.5095 4. B(C 4,C 3) 1.3519 0.000068 -0.0002 1.3517 5. B(C 5,C 4) 1.4640 -0.000130 0.0001 1.4641 6. B(C 6,C 5) 1.3519 0.000061 -0.0002 1.3517 7. B(C 7,C 2) 1.5750 0.000223 -0.0006 1.5744 8. B(C 7,C 6) 1.5102 0.000140 -0.0004 1.5097 9. B(C 8,C 7) 1.5617 0.000108 -0.0003 1.5614 10. B(C 9,C 8) 1.5023 -0.000206 0.0003 1.5026 11. B(C 9,C 0) 1.3485 -0.000140 0.0002 1.3487 12. B(H 10,C 0) 1.1021 -0.000029 0.0000 1.1021 13. B(H 11,C 1) 1.1089 -0.000004 -0.0000 1.1088 14. B(H 12,C 1) 1.1152 -0.000012 0.0000 1.1152 15. B(H 13,C 2) 1.1127 0.000003 0.0000 1.1127 16. B(H 14,C 3) 1.1034 -0.000021 -0.0000 1.1033 17. B(H 15,C 4) 1.1013 0.000000 0.0000 1.1014 18. B(H 16,C 5) 1.1014 -0.000007 -0.0000 1.1013 19. B(H 17,C 6) 1.1034 -0.000026 0.0000 1.1034 20. B(H 18,C 7) 1.1127 0.000007 0.0000 1.1127 21. B(H 19,C 8) 1.1088 -0.000020 0.0000 1.1088 22. B(H 20,C 8) 1.1153 0.000010 -0.0001 1.1153 23. B(H 21,C 9) 1.1023 0.000034 -0.0001 1.1022 24. A(C 9,C 0,H 10) 121.57 0.000001 0.03 121.60 25. A(C 1,C 0,H 10) 120.21 0.000070 -0.00 120.21 26. A(C 1,C 0,C 9) 118.22 -0.000072 -0.03 118.19 27. A(C 2,C 1,H 12) 107.82 -0.000004 -0.01 107.81 28. A(C 2,C 1,H 11) 109.42 0.000020 0.02 109.43 29. A(H 11,C 1,H 12) 106.10 0.000063 -0.03 106.07 30. A(C 0,C 1,H 12) 109.48 -0.000047 0.01 109.48 31. A(C 0,C 1,H 11) 111.92 -0.000004 0.05 111.96 32. A(C 0,C 1,C 2) 111.87 -0.000025 -0.03 111.84 33. A(C 7,C 2,H 13) 107.05 -0.000026 -0.01 107.05 34. A(C 3,C 2,H 13) 106.89 0.000074 -0.02 106.87 35. A(C 1,C 2,H 13) 105.02 -0.000043 0.04 105.06 36. A(C 1,C 2,C 3) 109.50 0.000012 0.02 109.51 37. A(C 1,C 2,C 7) 112.52 -0.000014 -0.03 112.48 38. A(C 3,C 2,C 7) 115.17 -0.000004 0.01 115.18 39. A(C 4,C 3,H 14) 120.04 -0.000020 0.01 120.06 40. A(C 2,C 3,H 14) 116.15 0.000029 -0.01 116.15 41. A(C 2,C 3,C 4) 123.79 -0.000009 -0.01 123.79 42. A(C 5,C 4,H 15) 118.86 0.000117 -0.04 118.82 43. A(C 3,C 4,H 15) 120.10 -0.000166 0.05 120.15 44. A(C 3,C 4,C 5) 121.04 0.000049 -0.01 121.04 45. A(C 6,C 5,H 16) 120.14 -0.000051 0.00 120.14 46. A(C 4,C 5,H 16) 118.80 -0.000014 0.00 118.80 47. A(C 4,C 5,C 6) 121.06 0.000065 -0.01 121.06 48. A(C 5,C 6,H 17) 120.05 0.000026 0.01 120.06 49. A(C 7,C 6,H 17) 116.16 0.000054 -0.02 116.15 50. A(C 5,C 6,C 7) 123.78 -0.000080 0.01 123.78 51. A(C 6,C 7,C 8) 109.51 0.000021 0.00 109.51 52. A(C 2,C 7,C 8) 112.56 0.000009 -0.04 112.52 53. A(C 2,C 7,C 6) 115.15 -0.000020 0.01 115.16 54. A(C 8,C 7,H 18) 105.06 0.000004 0.02 105.08 55. A(C 6,C 7,H 18) 106.84 0.000012 0.03 106.87 56. A(C 2,C 7,H 18) 107.03 -0.000025 -0.00 107.03 57. A(C 7,C 8,C 9) 111.89 -0.000097 -0.00 111.89 58. A(H 19,C 8,H 20) 106.00 -0.000003 0.01 106.01 59. A(C 9,C 8,H 20) 109.46 -0.000087 0.04 109.50 60. A(C 7,C 8,H 20) 107.80 0.000054 -0.02 107.78 61. A(C 9,C 8,H 19) 112.08 0.000193 -0.05 112.03 62. A(C 7,C 8,H 19) 109.35 -0.000059 0.02 109.37 63. A(C 0,C 9,C 8) 118.34 0.000286 -0.10 118.23 64. A(C 8,C 9,H 21) 120.13 -0.000161 0.06 120.19 65. A(C 0,C 9,H 21) 121.54 -0.000125 0.05 121.58 66. D(C 2,C 1,C 0,H 10) -133.30 -0.000043 0.22 -133.09 67. D(H 11,C 1,C 0,H 10) -10.09 -0.000037 0.25 -9.85 68. D(H 12,C 1,C 0,C 9) -72.66 0.000010 0.17 -72.49 69. D(C 2,C 1,C 0,C 9) 46.79 -0.000041 0.14 46.93 70. D(H 11,C 1,C 0,C 9) 170.00 -0.000036 0.17 170.17 71. D(C 3,C 2,C 1,H 11) 61.81 0.000089 -0.23 61.59 72. D(C 7,C 2,C 1,C 0) -44.14 0.000075 -0.18 -44.33 73. D(C 7,C 2,C 1,H 11) -168.75 0.000082 -0.23 -168.98 74. D(C 3,C 2,C 1,H 12) -53.16 0.000006 -0.19 -53.35 75. D(C 3,C 2,C 1,C 0) -173.58 0.000081 -0.18 -173.76 76. D(C 7,C 2,C 1,H 12) 76.28 -0.000001 -0.20 76.08 77. D(C 4,C 3,C 2,H 13) -119.48 0.000021 -0.09 -119.56 78. D(C 4,C 3,C 2,C 7) -0.70 0.000038 -0.11 -0.81 79. D(H 14,C 3,C 2,C 1) -51.60 0.000025 -0.13 -51.73 80. D(C 4,C 3,C 2,C 1) 127.27 0.000026 -0.14 127.13 81. D(H 14,C 3,C 2,C 7) -179.57 0.000037 -0.11 -179.67 82. D(H 15,C 4,C 3,H 14) -0.57 -0.000012 0.03 -0.54 83. D(C 5,C 4,C 3,H 14) 179.45 -0.000010 0.05 179.50 84. D(C 5,C 4,C 3,C 2) 0.63 -0.000012 0.05 0.68 85. D(H 15,C 4,C 3,C 2) -179.39 -0.000014 0.03 -179.36 86. D(H 16,C 5,C 4,H 15) 0.02 -0.000004 0.03 0.04 87. D(H 16,C 5,C 4,C 3) 180.00 -0.000006 0.01 180.01 88. D(C 6,C 5,C 4,H 15) -179.92 -0.000011 0.05 -179.87 89. D(C 6,C 5,C 4,C 3) 0.06 -0.000012 0.03 0.09 90. D(H 17,C 6,C 5,H 16) 0.56 0.000017 -0.03 0.53 91. D(C 7,C 6,C 5,C 4) -0.63 0.000008 -0.04 -0.67 92. D(C 7,C 6,C 5,H 16) 179.43 0.000002 -0.02 179.41 93. D(H 17,C 6,C 5,C 4) -179.50 0.000023 -0.05 -179.55 94. D(C 6,C 7,C 2,H 13) 118.84 0.000034 0.06 118.90 95. D(C 6,C 7,C 2,C 3) 0.15 -0.000039 0.09 0.24 96. D(C 6,C 7,C 2,C 1) -126.29 -0.000040 0.09 -126.20 97. D(C 8,C 7,C 6,H 17) 51.38 -0.000011 0.04 51.42 98. D(C 8,C 7,C 6,C 5) -127.54 0.000004 0.03 -127.50 99. D(C 2,C 7,C 6,H 17) 179.40 0.000003 -0.01 179.39 100. D(C 2,C 7,C 6,C 5) 0.49 0.000018 -0.02 0.47 101. D(C 8,C 7,C 2,H 13) -114.68 0.000054 0.03 -114.66 102. D(C 8,C 7,C 2,C 3) 126.63 -0.000019 0.06 126.69 103. D(H 18,C 7,C 6,C 5) 119.18 -0.000016 -0.00 119.18 104. D(C 8,C 7,C 2,C 1) 0.19 -0.000020 0.06 0.25 105. D(H 19,C 8,C 7,H 18) 52.50 0.000045 0.08 52.58 106. D(H 19,C 8,C 7,C 6) -61.93 0.000020 0.04 -61.89 107. D(H 19,C 8,C 7,C 2) 168.62 0.000023 0.06 168.68 108. D(C 9,C 8,C 7,H 18) -72.28 -0.000092 0.13 -72.15 109. D(C 9,C 8,C 7,C 6) 173.29 -0.000117 0.09 173.38 110. D(C 9,C 8,C 7,C 2) 43.84 -0.000114 0.12 43.96 111. D(H 21,C 9,C 8,H 19) 10.13 0.000049 -0.16 9.97 112. D(H 21,C 9,C 8,C 7) 133.38 0.000043 -0.17 133.21 113. D(C 0,C 9,C 8,H 20) 72.71 -0.000010 -0.13 72.58 114. D(C 0,C 9,C 8,H 19) -169.97 0.000049 -0.13 -170.11 115. D(C 0,C 9,C 8,C 7) -46.72 0.000042 -0.14 -46.86 116. D(H 21,C 9,C 0,H 10) 0.01 0.000012 -0.03 -0.02 117. D(H 21,C 9,C 0,C 1) 179.92 0.000010 0.04 179.96 118. D(C 8,C 9,C 0,H 10) -179.88 0.000012 -0.06 -179.95 119. D(C 8,C 9,C 0,C 1) 0.03 0.000011 0.01 0.04 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.942 %) Internal coordinates : 0.000 s ( 0.970 %) B/P matrices and projection : 0.001 s (34.732 %) Hessian update/contruction : 0.001 s (19.777 %) Making the step : 0.001 s (27.997 %) Converting the step to Cartesian: 0.000 s ( 3.054 %) Storing new data : 0.000 s ( 1.256 %) Checking convergence : 0.000 s ( 1.370 %) Final printing : 0.000 s ( 9.846 %) Total time : 0.004 s Time for energy+gradient : 6.736 s Time for complete geometry iter : 7.334 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.449525 -0.245920 0.169010 C -1.489305 0.890867 0.379458 C -0.232403 0.767011 -0.538329 C 0.762977 1.843170 -0.178143 C 2.059664 1.599794 0.116007 C 2.597237 0.238270 0.088403 C 1.813157 -0.814610 -0.233737 C 0.346578 -0.696657 -0.572085 C -0.474331 -1.685059 0.315081 C -1.954844 -1.500186 0.137311 H -3.526428 -0.046606 0.045575 H -1.970639 1.876148 0.214881 H -1.139685 0.891201 1.438426 H -0.599175 0.996409 -1.563482 H 0.372828 2.874683 -0.144303 H 2.732008 2.430741 0.381447 H 3.659280 0.082008 0.334558 H 2.233581 -1.834699 -0.242243 H 0.224122 -1.071627 -1.612528 H -0.156142 -2.724859 0.098271 H -0.200512 -1.495240 1.379420 H -2.608445 -2.374839 -0.012998 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.628931 -0.464721 0.319383 1 C 6.0000 0 12.011 -2.814379 1.683494 0.717072 2 C 6.0000 0 12.011 -0.439177 1.449441 -1.017295 3 C 6.0000 0 12.011 1.441818 3.483086 -0.336642 4 C 6.0000 0 12.011 3.892200 3.023172 0.219221 5 C 6.0000 0 12.011 4.908067 0.450265 0.167057 6 C 6.0000 0 12.011 3.426370 -1.539390 -0.441699 7 C 6.0000 0 12.011 0.654937 -1.316491 -1.081084 8 C 6.0000 0 12.011 -0.896356 -3.184299 0.595417 9 C 6.0000 0 12.011 -3.694120 -2.834940 0.259480 10 H 1.0000 0 1.008 -6.663984 -0.088073 0.086124 11 H 1.0000 0 1.008 -3.723967 3.545406 0.406067 12 H 1.0000 0 1.008 -2.153692 1.684125 2.718231 13 H 1.0000 0 1.008 -1.132276 1.882940 -2.954552 14 H 1.0000 0 1.008 0.704544 5.432363 -0.272693 15 H 1.0000 0 1.008 5.162747 4.593435 0.720829 16 H 1.0000 0 1.008 6.915037 0.154974 0.632223 17 H 1.0000 0 1.008 4.220857 -3.467079 -0.457772 18 H 1.0000 0 1.008 0.423530 -2.025082 -3.047236 19 H 1.0000 0 1.008 -0.295066 -5.149238 0.185706 20 H 1.0000 0 1.008 -0.378914 -2.825594 2.606726 21 H 1.0000 0 1.008 -4.929246 -4.487795 -0.024563 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502861692725 0.00000000 0.00000000 C 2 1 0 1.561242545672 111.84226959 0.00000000 C 3 2 1 1.509514011105 109.51407258 186.24339161 C 4 3 2 1.351721703778 123.78794476 127.13212978 C 5 4 3 1.464067669778 121.03517080 0.67994532 C 6 5 4 1.351707545360 121.05595857 0.09107119 C 7 6 5 1.509717164057 123.78279300 359.32841338 C 8 7 6 1.561375117407 109.50801600 232.49666584 C 1 2 3 1.348664581052 118.19065578 46.93289630 H 1 2 3 1.102126732835 120.21157768 226.91410629 H 2 1 3 1.108849151463 111.96189868 123.23801610 H 2 1 3 1.115189272189 109.48177669 240.57315143 H 3 2 1 1.112691531808 105.06308324 71.77210958 H 4 3 2 1.103349567710 116.14543181 308.27071792 H 5 4 3 1.101353514886 120.14696157 180.64355133 H 6 5 4 1.101337484201 118.80363933 180.00705790 H 7 6 5 1.103363598767 120.06265911 180.44796588 H 8 7 6 1.112708582030 106.86612803 119.18326776 H 9 8 7 1.108799422060 109.36968026 298.10906287 H 9 8 7 1.115269435419 107.78356574 52.92689283 H 10 1 2 1.102182205540 121.58177648 179.96261526 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839997016411 0.00000000 0.00000000 C 2 1 0 2.950320839946 111.84226959 0.00000000 C 3 2 1 2.852568076306 109.51407258 186.24339161 C 4 3 2 2.554383829417 123.78794476 127.13212978 C 5 4 3 2.766686937408 121.03517080 0.67994532 C 6 5 4 2.554357073885 121.05595857 0.09107119 C 7 6 5 2.852951979747 123.78279300 359.32841338 C 8 7 6 2.950571364219 109.50801600 232.49666584 C 1 2 3 2.548606704708 118.19065578 46.93289630 H 1 2 3 2.082717689932 120.21157768 226.91410629 H 2 1 3 2.095421220095 111.96189868 123.23801610 H 2 1 3 2.107402311925 109.48177669 240.57315143 H 3 2 1 2.102682266650 105.06308324 71.77210958 H 4 3 2 2.085028512952 116.14543181 308.27071792 H 5 4 3 2.081256519765 120.14696157 180.64355133 H 6 5 4 2.081226226162 118.80363933 180.00705790 H 7 6 5 2.085055027807 120.06265911 180.44796588 H 8 7 6 2.102714486901 106.86612803 119.18326776 H 9 8 7 2.095327245143 109.36968026 298.10906287 H 9 8 7 2.107553798475 107.78356574 52.92689283 H 10 1 2 2.082822518153 121.58177648 179.96261526 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 22 Number of basis functions ... 200 Number of shells ... 96 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 ... 622 # of shells in Aux-J ... 210 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 = 96 => 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 ... 4656 Shell pairs after pre-screening ... 4381 Total number of primitive shell pairs ... 16456 Primitive shell pairs kept ... 11275 la=0 lb=0: 1407 shell pairs la=1 lb=0: 1623 shell pairs la=1 lb=1: 494 shell pairs la=2 lb=0: 502 shell pairs la=2 lb=1: 304 shell pairs la=2 lb=2: 51 shell pairs Checking whether 4 symmetric matrices of dimension 200 fit in memory :Max Core in MB = 4096.00 MB in use = 9.24 MB left = 4086.76 MB needed = 0.61 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.618010810371 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.174e-04 Time for diagonalization ... 0.006 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.008 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 ... 98066 Total number of batches ... 1541 Average number of points per batch ... 63 Average number of grid points per atom ... 4458 Grids setup in 0.8 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 25.8 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: 12.1 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 -387.4354938126666639 0.00e+00 1.65e-04 1.45e-03 8.72e-05 0.2 *** Restarting incremental Fock matrix formation *** 2 -387.4355000913591311 -6.28e-06 5.65e-05 3.61e-04 9.24e-05 0.7 3 -387.4355006104945005 -5.19e-07 3.11e-05 2.55e-04 3.86e-05 0.5 4 -387.4355004938514639 1.17e-07 2.17e-05 1.99e-04 8.17e-05 0.1 5 -387.4355006735571578 -1.80e-07 1.18e-05 8.07e-05 1.69e-05 0.2 6 -387.4355006499006322 2.37e-08 8.26e-06 5.36e-05 2.41e-05 0.2 7 -387.4355006830575121 -3.32e-08 2.86e-06 2.94e-05 6.36e-06 0.1 8 -387.4355006834258575 -3.68e-10 2.15e-06 2.16e-05 1.81e-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 : -387.43550068774744 Eh -10542.65595 eV Components: Nuclear Repulsion : 502.61801081037140 Eh 13676.93140 eV Electronic Energy : -890.05351149811884 Eh -24219.58735 eV One Electron Energy: -1518.33995246179370 Eh -41316.13058 eV Two Electron Energy: 628.28644096367486 Eh 17096.54323 eV Virial components: Potential Energy : -770.25920765788942 Eh -20959.81862 eV Kinetic Energy : 382.82370697014198 Eh 10417.16266 eV Virial Ratio : 2.01204678193549 DFT components: N(Alpha) : 35.999966223219 electrons N(Beta) : 35.999966223219 electrons N(Total) : 71.999932446439 electrons E(X) : -55.668590937838 Eh E(C) : -2.384262380256 Eh E(XC) : -58.052853318094 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.6835e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1625e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1499e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.6365e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8147e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8401e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.024777793 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -387.460278481158 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) XC gradient ... done ( 1.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : -0.000535902 -0.000017265 0.000074642 2 C : -0.000423880 0.000292267 0.000134809 3 C : -0.000097814 0.000241357 -0.000169594 4 C : 0.000166072 0.000550698 -0.000059648 5 C : 0.000435182 0.000366035 0.000049017 6 C : 0.000568726 0.000028797 0.000042282 7 C : 0.000497140 -0.000285729 -0.000077201 8 C : 0.000091031 -0.000236152 -0.000180631 9 C : -0.000107353 -0.000508269 0.000114624 10 C : -0.000402213 -0.000356082 0.000066005 11 H : -0.000132838 0.000003105 0.000005105 12 H : -0.000113911 0.000101592 0.000021909 13 H : -0.000122141 0.000070989 0.000092044 14 H : -0.000046221 0.000100650 -0.000120953 15 H : 0.000019426 0.000155554 -0.000007504 16 H : 0.000079744 0.000087668 0.000025478 17 H : 0.000118472 -0.000010369 0.000023579 18 H : 0.000120411 -0.000099813 -0.000012640 19 H : 0.000033389 -0.000100124 -0.000125790 20 H : -0.000013489 -0.000152810 0.000015270 21 H : -0.000038943 -0.000138997 0.000086571 22 H : -0.000094889 -0.000093101 0.000002626 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 ... 0.0017142573 RMS gradient ... 0.0002110105 MAX gradient ... 0.0005687257 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000020322 -0.000073046 -0.000014041 2 C : 0.000020140 0.000064611 -0.000043811 3 C : 0.000119085 0.000162971 0.000050696 4 C : 0.000033668 -0.000106436 0.000068958 5 C : -0.000020939 -0.000204583 -0.000056498 6 C : -0.000226659 0.000068323 -0.000050560 7 C : 0.000091732 0.000113742 0.000035472 8 C : 0.000053420 -0.000030627 0.000145537 9 C : -0.000171166 -0.000099611 -0.000084404 10 C : 0.000144002 0.000161866 0.000033951 11 H : 0.000022172 -0.000011929 0.000033433 12 H : 0.000003876 -0.000013359 -0.000079351 13 H : -0.000004496 -0.000028529 -0.000002073 14 H : -0.000005890 -0.000082771 -0.000038565 15 H : 0.000014992 -0.000030010 0.000020846 16 H : -0.000038839 0.000033509 0.000000524 17 H : -0.000019185 -0.000025791 -0.000011038 18 H : -0.000028146 0.000014748 0.000011892 19 H : -0.000030132 0.000035316 -0.000036590 20 H : 0.000062310 0.000031609 -0.000020583 21 H : -0.000000200 0.000008812 -0.000005651 22 H : 0.000000578 0.000011187 0.000041856 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0002162276 -0.0001125973 -0.0002234405 Norm of the Cartesian gradient ... 0.0005948203 RMS gradient ... 0.0000732173 MAX gradient ... 0.0002266589 ------- TIMINGS ------- Total SCF gradient time .... 1.361 sec Densities .... 0.001 sec ( 0.0%) One electron gradient .... 0.051 sec ( 3.7%) RI-J Coulomb gradient .... 0.256 sec ( 18.8%) XC gradient .... 0.999 sec ( 73.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 22 Number of internal coordinates .... 119 Current Energy .... -387.460278481 Eh Current gradient norm .... 0.000594820 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.999904774 Lowest eigenvalues of augmented Hessian: -0.000002312 0.008368322 0.016294995 0.022017815 0.023732031 Length of the computed step .... 0.013801441 The final length of the internal step .... 0.013801441 Converting the step to Cartesian space: Initial RMS(Int)= 0.0012651760 Transforming coordinates: Iter 0: RMS(Cart)= 0.0025191345 RMS(Int)= 0.8144060764 done Storing new coordinates .... done The predicted energy change is .... -0.000001156 Previously predicted energy change .... -0.000002708 Actually observed energy change .... -0.000003636 Ratio of predicted to observed change .... 1.342954329 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000036365 0.0000050000 YES RMS gradient 0.0000455169 0.0001000000 YES MAX gradient 0.0001943147 0.0003000000 YES RMS step 0.0012651760 0.0020000000 YES MAX step 0.0038629486 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.07 Max(Dihed) 0.22 Max(Improp) 0.00 --------------------------------------------------------------------- ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.5029 -0.000019 -0.0000 1.5028 2. B(C 2,C 1) 1.5612 -0.000074 -0.0001 1.5611 3. B(C 3,C 2) 1.5095 -0.000162 0.0002 1.5097 4. B(C 4,C 3) 1.3517 -0.000154 0.0000 1.3517 5. B(C 5,C 4) 1.4641 -0.000180 0.0002 1.4643 6. B(C 6,C 5) 1.3517 -0.000194 0.0000 1.3517 7. B(C 7,C 2) 1.5744 -0.000062 -0.0002 1.5742 8. B(C 7,C 6) 1.5097 -0.000098 -0.0001 1.5096 9. B(C 8,C 7) 1.5614 -0.000063 -0.0000 1.5613 10. B(C 9,C 8) 1.5026 -0.000121 0.0003 1.5029 11. B(C 9,C 0) 1.3487 -0.000074 0.0001 1.3488 12. B(H 10,C 0) 1.1021 -0.000029 0.0000 1.1022 13. B(H 11,C 1) 1.1088 -0.000004 0.0000 1.1089 14. B(H 12,C 1) 1.1152 -0.000001 0.0000 1.1152 15. B(H 13,C 2) 1.1127 0.000019 -0.0000 1.1127 16. B(H 14,C 3) 1.1033 -0.000031 0.0000 1.1034 17. B(H 15,C 4) 1.1014 0.000002 -0.0000 1.1014 18. B(H 16,C 5) 1.1013 -0.000018 0.0000 1.1013 19. B(H 17,C 6) 1.1034 -0.000026 0.0000 1.1034 20. B(H 18,C 7) 1.1127 0.000027 -0.0000 1.1127 21. B(H 19,C 8) 1.1088 -0.000006 0.0000 1.1088 22. B(H 20,C 8) 1.1153 -0.000006 -0.0000 1.1152 23. B(H 21,C 9) 1.1022 -0.000014 -0.0000 1.1021 24. A(C 9,C 0,H 10) 121.60 0.000007 0.02 121.62 25. A(C 1,C 0,H 10) 120.21 0.000022 0.00 120.22 26. A(C 1,C 0,C 9) 118.19 -0.000029 -0.03 118.16 27. A(C 2,C 1,H 12) 107.81 -0.000007 0.00 107.81 28. A(C 2,C 1,H 11) 109.43 -0.000015 0.02 109.45 29. A(H 11,C 1,H 12) 106.07 0.000036 -0.03 106.04 30. A(C 0,C 1,H 12) 109.48 -0.000039 0.02 109.50 31. A(C 0,C 1,H 11) 111.96 0.000016 0.02 111.98 32. A(C 0,C 1,C 2) 111.84 0.000009 -0.04 111.81 33. A(C 7,C 2,H 13) 107.05 -0.000074 0.02 107.07 34. A(C 3,C 2,H 13) 106.87 0.000077 -0.03 106.84 35. A(C 1,C 2,H 13) 105.06 0.000013 0.02 105.08 36. A(C 1,C 2,C 3) 109.51 -0.000015 0.02 109.53 37. A(C 1,C 2,C 7) 112.48 0.000008 -0.03 112.45 38. A(C 3,C 2,C 7) 115.18 -0.000004 0.00 115.18 39. A(C 4,C 3,H 14) 120.06 -0.000001 0.01 120.06 40. A(C 2,C 3,H 14) 116.15 0.000016 -0.00 116.14 41. A(C 2,C 3,C 4) 123.79 -0.000016 -0.00 123.79 42. A(C 5,C 4,H 15) 118.82 0.000045 -0.03 118.79 43. A(C 3,C 4,H 15) 120.15 -0.000065 0.03 120.18 44. A(C 3,C 4,C 5) 121.04 0.000020 -0.00 121.03 45. A(C 6,C 5,H 16) 120.14 -0.000051 0.01 120.15 46. A(C 4,C 5,H 16) 118.80 0.000006 -0.00 118.80 47. A(C 4,C 5,C 6) 121.06 0.000045 -0.01 121.05 48. A(C 5,C 6,H 17) 120.06 0.000032 -0.00 120.06 49. A(C 7,C 6,H 17) 116.15 -0.000001 -0.01 116.14 50. A(C 5,C 6,C 7) 123.78 -0.000032 0.01 123.79 51. A(C 6,C 7,C 8) 109.51 -0.000002 0.00 109.51 52. A(C 2,C 7,C 8) 112.52 0.000018 -0.04 112.48 53. A(C 2,C 7,C 6) 115.16 -0.000013 0.00 115.16 54. A(C 8,C 7,H 18) 105.08 0.000017 0.01 105.08 55. A(C 6,C 7,H 18) 106.87 0.000026 0.01 106.87 56. A(C 2,C 7,H 18) 107.03 -0.000044 0.02 107.05 57. A(C 7,C 8,C 9) 111.90 -0.000010 -0.01 111.88 58. A(H 19,C 8,H 20) 106.01 0.000003 0.01 106.01 59. A(C 9,C 8,H 20) 109.50 -0.000005 0.02 109.53 60. A(C 7,C 8,H 20) 107.78 -0.000024 0.00 107.79 61. A(C 9,C 8,H 19) 112.02 0.000065 -0.04 111.98 62. A(C 7,C 8,H 19) 109.37 -0.000033 0.03 109.40 63. A(C 0,C 9,C 8) 118.23 0.000068 -0.07 118.16 64. A(C 8,C 9,H 21) 120.19 -0.000033 0.04 120.22 65. A(C 0,C 9,H 21) 121.58 -0.000035 0.03 121.62 66. D(C 2,C 1,C 0,H 10) -133.09 -0.000032 0.21 -132.88 67. D(H 11,C 1,C 0,H 10) -9.85 -0.000032 0.22 -9.63 68. D(H 12,C 1,C 0,C 9) -72.49 -0.000006 0.13 -72.36 69. D(C 2,C 1,C 0,C 9) 46.93 -0.000035 0.12 47.05 70. D(H 11,C 1,C 0,C 9) 170.17 -0.000036 0.14 170.31 71. D(C 3,C 2,C 1,H 11) 61.59 0.000034 -0.18 61.40 72. D(C 7,C 2,C 1,C 0) -44.33 0.000039 -0.17 -44.50 73. D(C 7,C 2,C 1,H 11) -168.98 0.000023 -0.19 -169.17 74. D(C 3,C 2,C 1,H 12) -53.35 0.000002 -0.17 -53.52 75. D(C 3,C 2,C 1,C 0) -173.76 0.000050 -0.17 -173.92 76. D(C 7,C 2,C 1,H 12) 76.08 -0.000009 -0.17 75.91 77. D(C 4,C 3,C 2,H 13) -119.56 0.000056 -0.11 -119.68 78. D(C 4,C 3,C 2,C 7) -0.81 0.000014 -0.11 -0.92 79. D(H 14,C 3,C 2,C 1) -51.73 0.000017 -0.13 -51.86 80. D(C 4,C 3,C 2,C 1) 127.13 0.000008 -0.13 127.00 81. D(H 14,C 3,C 2,C 7) -179.67 0.000022 -0.11 -179.79 82. D(H 15,C 4,C 3,H 14) -0.54 -0.000005 0.02 -0.52 83. D(C 5,C 4,C 3,H 14) 179.50 -0.000004 0.04 179.54 84. D(C 5,C 4,C 3,C 2) 0.68 0.000005 0.04 0.72 85. D(H 15,C 4,C 3,C 2) -179.36 0.000004 0.01 -179.35 86. D(H 16,C 5,C 4,H 15) 0.04 -0.000006 0.04 0.08 87. D(H 16,C 5,C 4,C 3) -179.99 -0.000006 0.01 -179.98 88. D(C 6,C 5,C 4,H 15) -179.87 -0.000010 0.06 -179.81 89. D(C 6,C 5,C 4,C 3) 0.09 -0.000011 0.04 0.13 90. D(H 17,C 6,C 5,H 16) 0.53 0.000007 -0.02 0.52 91. D(C 7,C 6,C 5,C 4) -0.67 -0.000003 -0.03 -0.71 92. D(C 7,C 6,C 5,H 16) 179.41 -0.000008 -0.01 179.41 93. D(H 17,C 6,C 5,C 4) -179.55 0.000012 -0.05 -179.60 94. D(C 6,C 7,C 2,H 13) 118.90 0.000017 0.08 118.98 95. D(C 6,C 7,C 2,C 3) 0.24 -0.000025 0.10 0.34 96. D(C 6,C 7,C 2,C 1) -126.20 -0.000008 0.10 -126.10 97. D(C 8,C 7,C 6,H 17) 51.42 -0.000006 0.02 51.44 98. D(C 8,C 7,C 6,C 5) -127.50 0.000008 0.01 -127.49 99. D(C 2,C 7,C 6,H 17) 179.39 0.000006 -0.03 179.36 100. D(C 2,C 7,C 6,C 5) 0.47 0.000021 -0.04 0.43 101. D(C 8,C 7,C 2,H 13) -114.66 0.000019 0.05 -114.61 102. D(C 8,C 7,C 2,C 3) 126.69 -0.000022 0.07 126.76 103. D(H 18,C 7,C 6,C 5) 119.18 -0.000025 -0.00 119.18 104. D(C 8,C 7,C 2,C 1) 0.25 -0.000006 0.07 0.31 105. D(H 19,C 8,C 7,H 18) 52.58 0.000043 0.03 52.61 106. D(H 19,C 8,C 7,C 6) -61.89 0.000005 0.02 -61.87 107. D(H 19,C 8,C 7,C 2) 168.68 0.000010 0.04 168.73 108. D(C 9,C 8,C 7,H 18) -72.15 -0.000010 0.07 -72.08 109. D(C 9,C 8,C 7,C 6) 173.38 -0.000048 0.06 173.44 110. D(C 9,C 8,C 7,C 2) 43.95 -0.000044 0.09 44.04 111. D(H 21,C 9,C 8,H 19) 9.97 0.000040 -0.18 9.79 112. D(H 21,C 9,C 8,C 7) 133.21 0.000038 -0.18 133.03 113. D(C 0,C 9,C 8,H 20) 72.58 0.000006 -0.13 72.45 114. D(C 0,C 9,C 8,H 19) -170.11 0.000046 -0.13 -170.24 115. D(C 0,C 9,C 8,C 7) -46.86 0.000045 -0.14 -47.00 116. D(H 21,C 9,C 0,H 10) -0.02 0.000003 -0.01 -0.03 117. D(H 21,C 9,C 0,C 1) 179.96 0.000007 0.07 180.04 118. D(C 8,C 9,C 0,H 10) -179.94 -0.000004 -0.06 -180.00 119. D(C 8,C 9,C 0,C 1) 0.04 -0.000000 0.02 0.06 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.939 %) Internal coordinates : 0.000 s ( 1.084 %) B/P matrices and projection : 0.002 s (39.210 %) Hessian update/contruction : 0.000 s (11.416 %) Making the step : 0.001 s (27.071 %) Converting the step to Cartesian: 0.000 s ( 4.817 %) Storing new data : 0.000 s ( 1.180 %) Checking convergence : 0.000 s ( 1.469 %) Final printing : 0.001 s (12.765 %) Total time : 0.004 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 7 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.449462 -0.245890 0.168706 C -1.488406 0.889737 0.381353 C -0.232767 0.766684 -0.538035 C 0.762823 1.843459 -0.179561 C 2.059479 1.600374 0.115023 C 2.597026 0.238558 0.088859 C 1.812931 -0.814414 -0.233108 C 0.346520 -0.696656 -0.571932 C -0.474623 -1.684481 0.315587 C -1.955313 -1.500457 0.135971 H -3.525952 -0.045412 0.043225 H -1.968950 1.875952 0.220062 H -1.137631 0.887283 1.439949 H -0.600671 0.996076 -1.562768 H 0.372707 2.875073 -0.147562 H 2.732379 2.431219 0.379359 H 3.658987 0.082470 0.335503 H 2.233357 -1.834538 -0.241286 H 0.224236 -1.072003 -1.612240 H -0.156501 -2.724600 0.100073 H -0.201658 -1.493551 1.379913 H -2.608511 -2.374881 -0.017091 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.628813 -0.464665 0.318808 1 C 6.0000 0 12.011 -2.812680 1.681359 0.720653 2 C 6.0000 0 12.011 -0.439866 1.448822 -1.016740 3 C 6.0000 0 12.011 1.441527 3.483633 -0.339321 4 C 6.0000 0 12.011 3.891851 3.024268 0.217362 5 C 6.0000 0 12.011 4.907668 0.450810 0.167920 6 C 6.0000 0 12.011 3.425943 -1.539019 -0.440510 7 C 6.0000 0 12.011 0.654828 -1.316489 -1.080796 8 C 6.0000 0 12.011 -0.896908 -3.183208 0.596373 9 C 6.0000 0 12.011 -3.695006 -2.835454 0.256947 10 H 1.0000 0 1.008 -6.663084 -0.085816 0.081684 11 H 1.0000 0 1.008 -3.720776 3.545035 0.415857 12 H 1.0000 0 1.008 -2.149812 1.676722 2.721110 13 H 1.0000 0 1.008 -1.135103 1.882312 -2.953204 14 H 1.0000 0 1.008 0.704314 5.433100 -0.278851 15 H 1.0000 0 1.008 5.163449 4.594338 0.716885 16 H 1.0000 0 1.008 6.914483 0.155845 0.634009 17 H 1.0000 0 1.008 4.220434 -3.466775 -0.455964 18 H 1.0000 0 1.008 0.423744 -2.025793 -3.046692 19 H 1.0000 0 1.008 -0.295743 -5.148748 0.189111 20 H 1.0000 0 1.008 -0.381079 -2.822403 2.607658 21 H 1.0000 0 1.008 -4.929372 -4.487875 -0.032298 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502829791691 0.00000000 0.00000000 C 2 1 0 1.561104227072 111.80618319 0.00000000 C 3 2 1 1.509685283132 109.53394182 186.07633595 C 4 3 2 1.351734102218 123.78519116 127.00471170 C 5 4 3 1.464302480098 121.03053688 0.71660682 C 6 5 4 1.351746049976 121.04866373 0.12997344 C 7 6 5 1.509645836611 123.78957490 359.29469464 C 8 7 6 1.561334741657 109.50755613 232.50838259 C 1 2 3 1.348774978588 118.16553267 47.05609123 H 1 2 3 1.102164677196 120.21587423 227.12052724 H 2 1 3 1.108853867895 111.98491119 123.25263832 H 2 1 3 1.115201387043 109.49961596 240.58225708 H 3 2 1 1.112677546654 105.08117540 71.62321568 H 4 3 2 1.103377487590 116.14064591 308.13721857 H 5 4 3 1.101350748418 120.18042475 180.65438995 H 6 5 4 1.101343699944 118.80166314 180.01851811 H 7 6 5 1.103394577473 120.06156071 180.40206119 H 8 7 6 1.112689940875 106.87466077 119.18191504 H 9 8 7 1.108826320247 109.39664540 298.12602616 H 9 8 7 1.115237527819 107.78501918 52.96572495 H 10 1 2 1.102140337581 121.61494917 180.03655815 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839936732193 0.00000000 0.00000000 C 2 1 0 2.950059455672 111.80618319 0.00000000 C 3 2 1 2.852891733532 109.53394182 186.07633595 C 4 3 2 2.554407259074 123.78519116 127.00471170 C 5 4 3 2.767130664606 121.03053688 0.71660682 C 6 5 4 2.554429837064 121.04866373 0.12997344 C 7 6 5 2.852817190410 123.78957490 359.29469464 C 8 7 6 2.950495065109 109.50755613 232.50838259 C 1 2 3 2.548815325817 118.16553267 47.05609123 H 1 2 3 2.082789394383 120.21587423 227.12052724 H 2 1 3 2.095430132862 111.98491119 123.25263832 H 2 1 3 2.107425205681 109.49961596 240.58225708 H 3 2 1 2.102655838539 105.08117540 71.62321568 H 4 3 2 2.085081273879 116.14064591 308.13721857 H 5 4 3 2.081251291900 120.18042475 180.65438995 H 6 5 4 2.081237972214 118.80166314 180.01851811 H 7 6 5 2.085113569079 120.06156071 180.40206119 H 8 7 6 2.102679260224 106.87466077 119.18191504 H 9 8 7 2.095378075351 109.39664540 298.12602616 H 9 8 7 2.107493501850 107.78501918 52.96572495 H 10 1 2 2.082743399177 121.61494917 180.03655815 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 22 Number of basis functions ... 200 Number of shells ... 96 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 ... 622 # of shells in Aux-J ... 210 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 = 96 => 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 ... 4656 Shell pairs after pre-screening ... 4381 Total number of primitive shell pairs ... 16456 Primitive shell pairs kept ... 11276 la=0 lb=0: 1407 shell pairs la=1 lb=0: 1623 shell pairs la=1 lb=1: 494 shell pairs la=2 lb=0: 502 shell pairs la=2 lb=1: 304 shell pairs la=2 lb=2: 51 shell pairs Checking whether 4 symmetric matrices of dimension 200 fit in memory :Max Core in MB = 4096.00 MB in use = 9.24 MB left = 4086.76 MB needed = 0.61 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.636842455042 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.174e-04 Time for diagonalization ... 0.004 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec Total time needed ... 0.006 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 98067 Total number of batches ... 1541 Average number of points per batch ... 63 Average number of grid points per atom ... 4458 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: 25.8 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 .... 622 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 72 Basis Dimension Dim .... 200 Nuclear Repulsion ENuc .... 502.6368424550 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 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 12.1 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 -387.4354934575709422 0.00e+00 1.24e-04 8.04e-04 8.68e-05 0.2 *** Restarting incremental Fock matrix formation *** 2 -387.4354990621783372 -5.60e-06 5.09e-05 3.07e-04 8.73e-05 0.2 3 -387.4354995919849216 -5.30e-07 1.97e-05 1.64e-04 3.76e-05 0.2 4 -387.4354994947332216 9.73e-08 1.42e-05 1.25e-04 8.99e-05 0.2 5 -387.4354996163842770 -1.22e-07 4.43e-06 3.90e-05 4.71e-06 0.2 6 -387.4354996163071974 7.71e-11 2.70e-06 2.48e-05 7.62e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -387.43549961637700 Eh -10542.65592 eV Components: Nuclear Repulsion : 502.63684245504214 Eh 13677.44383 eV Electronic Energy : -890.07234207141914 Eh -24220.09975 eV One Electron Energy: -1518.37766666461357 Eh -41317.15683 eV Two Electron Energy: 628.30532459319443 Eh 17097.05708 eV Virial components: Potential Energy : -770.25837677883942 Eh -20959.79601 eV Kinetic Energy : 382.82287716246242 Eh 10417.14008 eV Virial Ratio : 2.01204897285163 DFT components: N(Alpha) : 35.999968259858 electrons N(Beta) : 35.999968259858 electrons N(Total) : 71.999936519716 electrons E(X) : -55.668391537348 Eh E(C) : -2.384262669477 Eh E(XC) : -58.052654206825 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.7080e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4805e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.6961e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.5520e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.6211e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.8450e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.909255 -269.6445 1 2.0000 -9.909106 -269.6405 2 2.0000 -9.900566 -269.4081 3 2.0000 -9.900472 -269.4055 4 2.0000 -9.895319 -269.2653 5 2.0000 -9.895258 -269.2636 6 2.0000 -9.893299 -269.2103 7 2.0000 -9.893275 -269.2097 8 2.0000 -9.892065 -269.1768 9 2.0000 -9.891645 -269.1654 10 2.0000 -0.768774 -20.9194 11 2.0000 -0.721167 -19.6240 12 2.0000 -0.685628 -18.6569 13 2.0000 -0.654822 -17.8186 14 2.0000 -0.630908 -17.1679 15 2.0000 -0.557057 -15.1583 16 2.0000 -0.535312 -14.5666 17 2.0000 -0.523443 -14.2436 18 2.0000 -0.452903 -12.3241 19 2.0000 -0.449449 -12.2301 20 2.0000 -0.437023 -11.8920 21 2.0000 -0.411839 -11.2067 22 2.0000 -0.406152 -11.0520 23 2.0000 -0.370133 -10.0718 24 2.0000 -0.367830 -10.0092 25 2.0000 -0.365004 -9.9323 26 2.0000 -0.339303 -9.2329 27 2.0000 -0.331699 -9.0260 28 2.0000 -0.324352 -8.8261 29 2.0000 -0.304573 -8.2879 30 2.0000 -0.300940 -8.1890 31 2.0000 -0.276353 -7.5199 32 2.0000 -0.268791 -7.3142 33 2.0000 -0.265514 -7.2250 34 2.0000 -0.212832 -5.7914 35 2.0000 -0.182168 -4.9570 36 0.0000 -0.061146 -1.6639 37 0.0000 -0.021217 -0.5774 38 0.0000 0.028449 0.7741 39 0.0000 0.051519 1.4019 40 0.0000 0.057465 1.5637 41 0.0000 0.062587 1.7031 42 0.0000 0.063818 1.7366 43 0.0000 0.068289 1.8582 44 0.0000 0.100012 2.7215 45 0.0000 0.105235 2.8636 46 0.0000 0.113633 3.0921 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.079426 1 C : 0.076940 2 C : -0.014603 3 C : -0.028453 4 C : -0.002922 5 C : -0.002854 6 C : -0.028744 7 C : -0.013620 8 C : 0.075907 9 C : -0.079069 10 H : 0.000494 11 H : 0.013972 12 H : 0.028637 13 H : 0.020186 14 H : -0.005429 15 H : -0.009615 16 H : -0.009611 17 H : -0.005485 18 H : 0.020383 19 H : 0.014213 20 H : 0.028618 21 H : 0.000483 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.194085 s : 3.194085 pz : 1.005510 p : 2.854048 px : 0.865788 py : 0.982750 dz2 : 0.002274 d : 0.031293 dxz : 0.002144 dyz : 0.006245 dx2y2 : 0.011130 dxy : 0.009499 1 C s : 2.959033 s : 2.959033 pz : 1.013511 p : 2.931884 px : 0.940130 py : 0.978243 dz2 : 0.008737 d : 0.032143 dxz : 0.006224 dyz : 0.003089 dx2y2 : 0.006271 dxy : 0.007823 2 C s : 3.001634 s : 3.001634 pz : 1.012429 p : 2.974692 px : 0.970870 py : 0.991393 dz2 : 0.008335 d : 0.038276 dxz : 0.007419 dyz : 0.005448 dx2y2 : 0.007956 dxy : 0.009118 3 C s : 3.200245 s : 3.200245 pz : 0.990626 p : 2.797008 px : 0.944563 py : 0.861820 dz2 : 0.003061 d : 0.031200 dxz : 0.006865 dyz : 0.001923 dx2y2 : 0.009422 dxy : 0.009929 4 C s : 3.164029 s : 3.164029 pz : 1.001288 p : 2.807125 px : 0.928452 py : 0.877385 dz2 : 0.002407 d : 0.031769 dxz : 0.005066 dyz : 0.004165 dx2y2 : 0.008670 dxy : 0.011462 5 C s : 3.163939 s : 3.163939 pz : 1.002274 p : 2.807145 px : 0.847585 py : 0.957285 dz2 : 0.002502 d : 0.031771 dxz : 0.002604 dyz : 0.006566 dx2y2 : 0.011434 dxy : 0.008665 6 C s : 3.200591 s : 3.200591 pz : 0.990280 p : 2.796959 px : 0.946234 py : 0.860445 dz2 : 0.003147 d : 0.031195 dxz : 0.005356 dyz : 0.003368 dx2y2 : 0.010171 dxy : 0.009153 7 C s : 3.001757 s : 3.001757 pz : 1.015040 p : 2.973598 px : 0.953792 py : 1.004766 dz2 : 0.008646 d : 0.038265 dxz : 0.005686 dyz : 0.006678 dx2y2 : 0.009228 dxy : 0.008027 8 C s : 2.959309 s : 2.959309 pz : 1.011494 p : 2.932648 px : 0.956201 py : 0.964953 dz2 : 0.008678 d : 0.032136 dxz : 0.006242 dyz : 0.003043 dx2y2 : 0.008039 dxy : 0.006134 9 C s : 3.193835 s : 3.193835 pz : 1.005987 p : 2.853945 px : 0.930497 py : 0.917462 dz2 : 0.002199 d : 0.031289 dxz : 0.004106 dyz : 0.004369 dx2y2 : 0.009342 dxy : 0.011273 10 H s : 0.977185 s : 0.977185 pz : 0.005234 p : 0.022321 px : 0.013208 py : 0.003879 11 H s : 0.964415 s : 0.964415 pz : 0.004890 p : 0.021614 px : 0.005696 py : 0.011028 12 H s : 0.949064 s : 0.949064 pz : 0.012182 p : 0.022299 px : 0.005255 py : 0.004863 13 H s : 0.958559 s : 0.958559 pz : 0.011626 p : 0.021255 px : 0.005365 py : 0.004263 14 H s : 0.982993 s : 0.982993 pz : 0.005063 p : 0.022436 px : 0.004968 py : 0.012405 15 H s : 0.987256 s : 0.987256 pz : 0.005498 p : 0.022358 px : 0.007524 py : 0.009336 16 H s : 0.987252 s : 0.987252 pz : 0.005423 p : 0.022359 px : 0.013171 py : 0.003766 17 H s : 0.983047 s : 0.983047 pz : 0.005055 p : 0.022438 px : 0.005175 py : 0.012208 18 H s : 0.958357 s : 0.958357 pz : 0.011841 p : 0.021260 px : 0.004451 py : 0.004968 19 H s : 0.964174 s : 0.964174 pz : 0.005050 p : 0.021614 px : 0.004675 py : 0.011888 20 H s : 0.949079 s : 0.949079 pz : 0.012264 p : 0.022303 px : 0.004881 py : 0.005158 21 H s : 0.977193 s : 0.977193 pz : 0.005298 p : 0.022324 px : 0.006897 py : 0.010129 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.048145 1 C : -0.039998 2 C : -0.028387 3 C : -0.019450 4 C : -0.055260 5 C : -0.055254 6 C : -0.019488 7 C : -0.028354 8 C : -0.040071 9 C : -0.048190 10 H : 0.026054 11 H : 0.030328 12 H : 0.038763 13 H : 0.039343 14 H : 0.026990 15 H : 0.029797 16 H : 0.029794 17 H : 0.026979 18 H : 0.039372 19 H : 0.030370 20 H : 0.038751 21 H : 0.026054 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.882378 s : 2.882378 pz : 0.984863 p : 3.081758 px : 1.028673 py : 1.068221 dz2 : 0.005804 d : 0.084009 dxz : 0.003647 dyz : 0.013368 dx2y2 : 0.031278 dxy : 0.029911 1 C s : 2.849173 s : 2.849173 pz : 1.046308 p : 3.106738 px : 1.022361 py : 1.038069 dz2 : 0.022494 d : 0.084086 dxz : 0.017657 dyz : 0.006275 dx2y2 : 0.015398 dxy : 0.022262 2 C s : 2.852775 s : 2.852775 pz : 1.046571 p : 3.079820 px : 1.010736 py : 1.022513 dz2 : 0.020996 d : 0.095792 dxz : 0.020156 dyz : 0.010718 dx2y2 : 0.019687 dxy : 0.024235 3 C s : 2.882827 s : 2.882827 pz : 0.969566 p : 3.052720 px : 1.060822 py : 1.022332 dz2 : 0.007191 d : 0.083902 dxz : 0.014697 dyz : 0.004209 dx2y2 : 0.027492 dxy : 0.030313 4 C s : 2.872720 s : 2.872720 pz : 0.997215 p : 3.095594 px : 1.069732 py : 1.028647 dz2 : 0.006009 d : 0.086946 dxz : 0.011866 dyz : 0.008961 dx2y2 : 0.026574 dxy : 0.033537 5 C s : 2.872712 s : 2.872712 pz : 0.997748 p : 3.095596 px : 1.038597 py : 1.059252 dz2 : 0.006188 d : 0.086945 dxz : 0.005825 dyz : 0.014968 dx2y2 : 0.033558 dxy : 0.026407 6 C s : 2.882841 s : 2.882841 pz : 0.970233 p : 3.052744 px : 1.028332 py : 1.054179 dz2 : 0.007334 d : 0.083904 dxz : 0.011361 dyz : 0.007485 dx2y2 : 0.030877 dxy : 0.026846 7 C s : 2.852790 s : 2.852790 pz : 1.047252 p : 3.079802 px : 1.019944 py : 1.012606 dz2 : 0.021968 d : 0.095761 dxz : 0.013337 dyz : 0.016022 dx2y2 : 0.024681 dxy : 0.019754 8 C s : 2.849189 s : 2.849189 pz : 1.047790 p : 3.106815 px : 1.022619 py : 1.036406 dz2 : 0.022408 d : 0.084067 dxz : 0.015242 dyz : 0.008525 dx2y2 : 0.022788 dxy : 0.015104 9 C s : 2.882344 s : 2.882344 pz : 0.985198 p : 3.081841 px : 1.024906 py : 1.071738 dz2 : 0.005609 d : 0.084005 dxz : 0.007936 dyz : 0.009244 dx2y2 : 0.029523 dxy : 0.031693 10 H s : 0.906505 s : 0.906505 pz : 0.015415 p : 0.067441 px : 0.040062 py : 0.011965 11 H s : 0.904938 s : 0.904938 pz : 0.013246 p : 0.064734 px : 0.017685 py : 0.033803 12 H s : 0.895799 s : 0.895799 pz : 0.037843 p : 0.065438 px : 0.015258 py : 0.012337 13 H s : 0.894132 s : 0.894132 pz : 0.036340 p : 0.066525 px : 0.016313 py : 0.013872 14 H s : 0.905420 s : 0.905420 pz : 0.014891 p : 0.067590 px : 0.014504 py : 0.038195 15 H s : 0.903910 s : 0.903910 pz : 0.015931 p : 0.066294 px : 0.021777 py : 0.028585 16 H s : 0.903910 s : 0.903910 pz : 0.015700 p : 0.066296 px : 0.038829 py : 0.011767 17 H s : 0.905431 s : 0.905431 pz : 0.014835 p : 0.067590 px : 0.016539 py : 0.036215 18 H s : 0.894101 s : 0.894101 pz : 0.037013 p : 0.066527 px : 0.013655 py : 0.015860 19 H s : 0.904885 s : 0.904885 pz : 0.013674 p : 0.064745 px : 0.014401 py : 0.036670 20 H s : 0.895811 s : 0.895811 pz : 0.038092 p : 0.065438 px : 0.014214 py : 0.013132 21 H s : 0.906503 s : 0.906503 pz : 0.015605 p : 0.067443 px : 0.022760 py : 0.029077 ***************************** * 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 6.0794 6.0000 -0.0794 3.9786 3.9786 0.0000 1 C 5.9231 6.0000 0.0769 4.0005 4.0005 0.0000 2 C 6.0146 6.0000 -0.0146 4.0017 4.0017 0.0000 3 C 6.0285 6.0000 -0.0285 3.9166 3.9166 -0.0000 4 C 6.0029 6.0000 -0.0029 3.8724 3.8724 -0.0000 5 C 6.0029 6.0000 -0.0029 3.8721 3.8721 -0.0000 6 C 6.0287 6.0000 -0.0287 3.9164 3.9164 -0.0000 7 C 6.0136 6.0000 -0.0136 3.9997 3.9997 0.0000 8 C 5.9241 6.0000 0.0759 4.0013 4.0013 0.0000 9 C 6.0791 6.0000 -0.0791 3.9784 3.9784 0.0000 10 H 0.9995 1.0000 0.0005 0.9812 0.9812 0.0000 11 H 0.9860 1.0000 0.0140 0.9794 0.9794 0.0000 12 H 0.9714 1.0000 0.0286 0.9826 0.9826 0.0000 13 H 0.9798 1.0000 0.0202 0.9690 0.9690 0.0000 14 H 1.0054 1.0000 -0.0054 0.9849 0.9849 0.0000 15 H 1.0096 1.0000 -0.0096 0.9772 0.9772 -0.0000 16 H 1.0096 1.0000 -0.0096 0.9772 0.9772 -0.0000 17 H 1.0055 1.0000 -0.0055 0.9849 0.9849 0.0000 18 H 0.9796 1.0000 0.0204 0.9689 0.9689 -0.0000 19 H 0.9858 1.0000 0.0142 0.9792 0.9792 0.0000 20 H 0.9714 1.0000 0.0286 0.9828 0.9828 0.0000 21 H 0.9995 1.0000 0.0005 0.9812 0.9812 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0688 B( 0-C , 9-C ) : 1.8722 B( 0-C , 10-H ) : 0.9729 B( 1-C , 2-C ) : 1.0643 B( 1-C , 11-H ) : 0.9266 B( 1-C , 12-H ) : 0.8918 B( 2-C , 3-C ) : 1.0067 B( 2-C , 7-C ) : 0.9906 B( 2-C , 13-H ) : 0.8767 B( 3-C , 4-C ) : 1.7955 B( 3-C , 6-C ) : 0.1157 B( 3-C , 14-H ) : 0.9616 B( 4-C , 5-C ) : 1.0580 B( 4-C , 15-H ) : 0.9688 B( 5-C , 6-C ) : 1.7954 B( 5-C , 16-H ) : 0.9687 B( 6-C , 7-C ) : 1.0063 B( 6-C , 17-H ) : 0.9617 B( 7-C , 8-C ) : 1.0639 B( 7-C , 18-H ) : 0.8766 B( 8-C , 9-C ) : 1.0691 B( 8-C , 19-H ) : 0.9266 B( 8-C , 20-H ) : 0.8920 B( 9-C , 21-H ) : 0.9729 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.939 sec Sum of individual times .... 1.709 sec ( 88.1%) SCF preparation .... 0.449 sec ( 23.2%) Fock matrix formation .... 1.047 sec ( 54.0%) Startup .... 0.002 sec ( 0.2% of F) Split-RI-J .... 0.429 sec ( 41.0% of F) XC integration .... 0.734 sec ( 70.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.196 sec ( 26.7% of XC) Density eval. .... 0.120 sec ( 16.3% of XC) XC-Functional eval. .... 0.030 sec ( 4.1% of XC) XC-Potential eval. .... 0.141 sec ( 19.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.032 sec ( 1.7%) Total Energy calculation .... 0.037 sec ( 1.9%) Population analysis .... 0.041 sec ( 2.1%) Orbital Transformation .... 0.009 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.012 sec ( 0.6%) SOSCF solution .... 0.081 sec ( 4.2%) Finished LeanSCF after 2.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.024780401 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -387.460280017294 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 22 Number of basis functions ... 200 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 ... 0.153847 0.062424 -0.049878 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 : -387.4354996163770011 Eh Basis : AO X Y Z Electronic contribution: 1.731437502 0.704258878 -0.633771229 Nuclear contribution : -1.834282221 -0.744270032 0.594679148 ----------------------------------------- Total Dipole Moment : -0.102844718 -0.040011154 -0.039092081 ----------------------------------------- Magnitude (a.u.) : 0.117073137 Magnitude (Debye) : 0.297576265 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.087891 0.038970 0.028909 Rotational constants in MHz : 2634.894487 1168.296665 866.674134 Dipole components along the rotational axes: x,y,z [a.u.] : -0.108336 0.000140 -0.044377 x,y,z [Debye]: -0.275369 0.000355 -0.112798 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 10.3 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 ... 63.135 sec (= 1.052 min) Startup calculation ... 10.076 sec (= 0.168 min) 16.0 % SCF iterations ... 38.803 sec (= 0.647 min) 61.5 % Property calculations ... 0.575 sec (= 0.010 min) 0.9 % SCF Gradient evaluation ... 13.642 sec (= 0.227 min) 21.6 % Geometry relaxation ... 0.039 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 8 seconds 306 msec