***************** * 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 15:11:43 2026 * Host name: algochem-pc1 * Process ID: 83183 * Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,1} *********************************** *************************************** 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 .... 50 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 .... 51 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3334 0.769175 2. B(C 2,C 1) 1.4496 0.502019 3. B(C 3,C 2) 1.3245 0.794891 4. B(C 4,C 3) 1.4613 0.480811 5. B(C 5,C 4) 1.3166 0.818298 6. B(H 6,C 0) 1.0829 0.369581 7. B(H 7,C 0) 1.0827 0.369847 8. B(H 8,C 1) 1.0835 0.368842 9. B(H 9,C 2) 1.0968 0.351190 10. B(H 10,C 3) 1.0813 0.371809 11. B(H 11,C 4) 1.0813 0.371827 12. B(H 12,C 5) 1.0824 0.370352 13. B(H 13,C 5) 1.0821 0.370706 14. A(H 6,C 0,H 7) 123.1456 0.293261 15. A(C 1,C 0,H 6) 117.7964 0.367741 16. A(C 1,C 0,H 7) 119.0580 0.367787 17. A(C 2,C 1,H 8) 118.6082 0.341967 18. A(C 0,C 1,H 8) 120.7345 0.367615 19. A(C 0,C 1,C 2) 120.6573 0.434419 20. A(C 3,C 2,H 9) 117.1323 0.366598 21. A(C 1,C 2,H 9) 119.3795 0.339174 22. A(C 1,C 2,C 3) 123.4882 0.437000 23. A(C 2,C 3,C 4) 120.3866 0.433616 24. A(C 4,C 3,H 10) 119.9420 0.339962 25. A(C 2,C 3,H 10) 119.6714 0.370206 26. A(C 5,C 4,H 11) 120.4944 0.372063 27. A(C 3,C 4,H 11) 119.4335 0.339965 28. A(C 3,C 4,C 5) 120.0720 0.435888 29. A(H 12,C 5,H 13) 115.7573 0.293465 30. A(C 4,C 5,H 13) 120.1960 0.371869 31. A(C 4,C 5,H 12) 124.0467 0.371808 32. D(H 8,C 1,C 0,H 7) -0.0007 0.042403 33. D(C 2,C 1,C 0,H 7) 179.9998 0.042403 34. D(C 2,C 1,C 0,H 6) -0.0006 0.042403 35. D(H 8,C 1,C 0,H 6) 179.9988 0.042403 36. D(C 3,C 2,C 1,H 8) 0.0020 0.017168 37. D(H 9,C 2,C 1,C 0) 0.0009 0.017168 38. D(C 3,C 2,C 1,C 0) -179.9985 0.017168 39. D(H 9,C 2,C 1,H 8) -179.9986 0.017168 40. D(H 10,C 3,C 2,H 9) -179.9994 0.045596 41. D(H 10,C 3,C 2,C 1) 0.0000 0.045596 42. D(C 4,C 3,C 2,H 9) 0.0008 0.045596 43. D(C 4,C 3,C 2,C 1) -179.9998 0.045596 44. D(H 11,C 4,C 3,C 2) 0.0005 0.015740 45. D(C 5,C 4,C 3,H 10) 0.0012 0.015740 46. D(C 5,C 4,C 3,C 2) -179.9990 0.015740 47. D(H 11,C 4,C 3,H 10) -179.9993 0.015740 48. D(H 13,C 5,C 4,H 11) -179.9994 0.048627 49. D(H 13,C 5,C 4,C 3) 0.0001 0.048627 50. D(H 12,C 5,C 4,H 11) 0.0006 0.048627 51. D(H 12,C 5,C 4,C 3) -179.9999 0.048627 ----------------------------------------------------------------- Number of atoms .... 14 Number of degrees of freedom .... 51 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.012363 0.096513 -0.324292 C 1.784916 0.533383 -0.608016 C 0.617700 -0.161843 -0.102565 C -0.625557 0.222374 -0.349298 C -1.753640 -0.530048 0.195409 C -2.986973 -0.142596 -0.053778 H 3.103235 -0.789082 0.292305 H 3.865949 0.635700 -0.715408 H 1.638783 1.414897 -1.220786 H 0.750992 -1.055638 0.519028 H -0.804375 1.098254 -0.957612 H -1.565368 -1.404651 0.802683 H -3.868189 -0.650677 0.316104 H -3.169836 0.733414 -0.662140 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.692541 0.182383 -0.612823 1 C 6.0000 0 12.011 3.373002 1.007948 -1.148984 2 C 6.0000 0 12.011 1.167284 -0.305839 -0.193820 3 C 6.0000 0 12.011 -1.182131 0.420226 -0.660078 4 C 6.0000 0 12.011 -3.313899 -1.001646 0.369269 5 C 6.0000 0 12.011 -5.644561 -0.269467 -0.101626 6 H 1.0000 0 1.008 5.864264 -1.491149 0.552376 7 H 1.0000 0 1.008 7.305585 1.201299 -1.351925 8 H 1.0000 0 1.008 3.096851 2.673768 -2.306951 9 H 1.0000 0 1.008 1.419169 -1.994867 0.980821 10 H 1.0000 0 1.008 -1.520048 2.075399 -1.809624 11 H 1.0000 0 1.008 -2.958117 -2.654406 1.516851 12 H 1.0000 0 1.008 -7.309818 -1.229601 0.597350 13 H 1.0000 0 1.008 -5.990122 1.385952 -1.251263 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.333409480574 0.00000000 0.00000000 C 2 1 0 1.449556171776 120.65725897 0.00000000 C 3 2 1 1.324457566110 123.48819063 180.00147477 C 4 3 2 1.461306209123 120.38660013 180.00024072 C 5 4 3 1.316557443548 120.07203170 180.00100781 H 1 2 3 1.082925706047 117.79637794 0.00000000 H 1 2 3 1.082729608823 119.05799125 179.99984662 H 2 1 3 1.083470746622 120.73453139 179.99944205 H 3 2 1 1.096820002069 119.37951885 0.00000000 H 4 3 2 1.081289773428 119.67137367 0.00000000 H 5 4 3 1.081276312822 119.43352593 0.00000000 H 6 5 4 1.082358829197 124.04672025 180.00007356 H 6 5 4 1.082098294940 120.19600136 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.519778742659 0.00000000 0.00000000 C 2 1 0 2.739264180391 120.65725897 0.00000000 C 3 2 1 2.502862075948 123.48819063 180.00147477 C 4 3 2 2.761468533041 120.38660013 180.00024072 C 5 4 3 2.487933007881 120.07203170 180.00100781 H 1 2 3 2.046433007813 117.79637794 0.00000000 H 1 2 3 2.046062437762 119.05799125 179.99984662 H 2 1 3 2.047462985230 120.73453139 179.99944205 H 3 2 1 2.072689422117 119.37951885 0.00000000 H 4 3 2 2.043341543189 119.67137367 0.00000000 H 5 4 3 2.043316106329 119.43352593 0.00000000 H 6 5 4 2.045361765814 124.04672025 180.00007356 H 6 5 4 2.044869427421 120.19600136 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 --------------------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 ************************************************************ * 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 ... 14 Number of basis functions ... 124 Number of shells ... 60 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 ... 382 # of shells in Aux-J ... 130 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 = 60 => 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 ... 1830 Shell pairs after pre-screening ... 1691 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4545 la=0 lb=0: 557 shell pairs la=1 lb=0: 630 shell pairs la=1 lb=1: 193 shell pairs la=2 lb=0: 184 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 19 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.47 MB left = 4090.53 MB needed = 0.24 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 196.247674388371 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.066e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 62220 Total number of batches ... 981 Average number of points per batch ... 63 Average number of grid points per atom ... 4444 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 16.5 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 .... 382 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 44 Basis Dimension Dim .... 124 Nuclear Repulsion ENuc .... 196.2476743884 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 ( 0.0 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 43.993433524 EX = -32.988838169 EC = -1.406976541 EX+EC = -34.395814710 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 ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 7.9 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 -232.7551442948315241 0.00e+00 1.04e-02 6.09e-02 1.29e-01 0.700 0.1 2 -232.8227965862850795 -6.77e-02 7.91e-03 3.77e-02 6.71e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -232.8500235168321240 -2.72e-02 3.16e-03 1.08e-02 2.40e-02 0.700 0.1 4 -232.8653079328534261 -1.53e-02 4.94e-03 1.73e-02 1.10e-02 0.000 0.1 5 -232.8983153694963733 -3.30e-02 1.06e-03 4.30e-03 4.79e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -232.8985132487711383 -1.98e-04 4.04e-04 1.55e-03 1.10e-03 0.0 *** Restarting incremental Fock matrix formation *** 7 -232.8985264414228880 -1.32e-05 2.74e-04 1.59e-03 3.37e-04 0.0 8 -232.8985206738432510 5.77e-06 1.50e-04 1.19e-03 8.66e-04 0.0 9 -232.8985281724904723 -7.50e-06 7.26e-05 3.54e-04 6.70e-05 0.0 10 -232.8985279933071695 1.79e-07 3.74e-05 2.51e-04 1.23e-04 0.0 11 -232.8985282889706525 -2.96e-07 3.71e-05 2.12e-04 5.65e-05 0.0 12 -232.8985281822549211 1.07e-07 2.52e-05 1.49e-04 8.33e-05 0.0 13 -232.8985283224695024 -1.40e-07 4.25e-06 2.29e-05 5.34e-06 0.1 14 -232.8985283193788689 3.09e-09 2.49e-06 1.53e-05 7.09e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.89852832404287 Eh -6337.49115 eV Components: Nuclear Repulsion : 196.24767438837065 Eh 5340.17071 eV Electronic Energy : -429.14620271241353 Eh -11677.66186 eV One Electron Energy: -700.52343535163391 Eh -19062.21178 eV Two Electron Energy: 271.37723263922038 Eh 7384.54992 eV Virial components: Potential Energy : -463.51255103781409 Eh -12612.81774 eV Kinetic Energy : 230.61402271377125 Eh 6275.32659 eV Virial Ratio : 2.00990618689787 DFT components: N(Alpha) : 22.000000447007 electrons N(Beta) : 22.000000447007 electrons N(Total) : 44.000000894013 electrons E(X) : -33.715202041551 Eh E(C) : -1.424502575778 Eh E(XC) : -35.139704617329 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.0906e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5299e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4943e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1013e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.0918e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.4563e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.899560 -269.3807 1 2.0000 -9.898972 -269.3647 2 2.0000 -9.896496 -269.2973 3 2.0000 -9.895891 -269.2809 4 2.0000 -9.891795 -269.1694 5 2.0000 -9.888915 -269.0911 6 2.0000 -0.743191 -20.2232 7 2.0000 -0.703297 -19.1377 8 2.0000 -0.647708 -17.6250 9 2.0000 -0.546419 -14.8688 10 2.0000 -0.503622 -13.7042 11 2.0000 -0.489952 -13.3323 12 2.0000 -0.437464 -11.9040 13 2.0000 -0.414183 -11.2705 14 2.0000 -0.378308 -10.2943 15 2.0000 -0.354246 -9.6395 16 2.0000 -0.332664 -9.0523 17 2.0000 -0.320834 -8.7303 18 2.0000 -0.311194 -8.4680 19 2.0000 -0.303063 -8.2468 20 2.0000 -0.263118 -7.1598 21 2.0000 -0.194362 -5.2889 22 0.0000 -0.071615 -1.9487 23 0.0000 0.004652 0.1266 24 0.0000 0.042773 1.1639 25 0.0000 0.047414 1.2902 26 0.0000 0.068439 1.8623 27 0.0000 0.073606 2.0029 28 0.0000 0.087238 2.3739 29 0.0000 0.101547 2.7632 30 0.0000 0.128504 3.4968 31 0.0000 0.146640 3.9903 32 0.0000 0.149029 4.0553 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.013903 1 C : -0.010558 2 C : -0.000826 3 C : 0.002966 4 C : 0.002248 5 C : -0.029227 6 H : 0.020067 7 H : 0.024690 8 H : -0.005851 9 H : -0.009583 10 H : -0.013420 11 H : -0.005317 12 H : 0.021748 13 H : 0.016964 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.111168 s : 3.111168 pz : 0.970040 p : 2.878789 px : 0.971521 py : 0.937228 dz2 : 0.001668 d : 0.023946 dxz : 0.005670 dyz : 0.002485 dx2y2 : 0.006935 dxy : 0.007188 1 C s : 3.147958 s : 3.147958 pz : 0.945585 p : 2.828407 px : 0.963162 py : 0.919660 dz2 : 0.002917 d : 0.034192 dxz : 0.008591 dyz : 0.003726 dx2y2 : 0.009461 dxy : 0.009498 2 C s : 3.159105 s : 3.159105 pz : 0.951952 p : 2.807722 px : 0.934984 py : 0.920786 dz2 : 0.002863 d : 0.033998 dxz : 0.008633 dyz : 0.003594 dx2y2 : 0.009553 dxy : 0.009356 3 C s : 3.165262 s : 3.165262 pz : 0.945798 p : 2.798126 px : 0.943679 py : 0.908649 dz2 : 0.002860 d : 0.033646 dxz : 0.008495 dyz : 0.003674 dx2y2 : 0.009232 dxy : 0.009385 4 C s : 3.141856 s : 3.141856 pz : 0.943530 p : 2.821140 px : 0.963002 py : 0.914608 dz2 : 0.002924 d : 0.034755 dxz : 0.008904 dyz : 0.003679 dx2y2 : 0.009395 dxy : 0.009854 5 C s : 3.108848 s : 3.108848 pz : 0.977539 p : 2.895669 px : 0.966100 py : 0.952030 dz2 : 0.001644 d : 0.024709 dxz : 0.005989 dyz : 0.002398 dx2y2 : 0.007160 dxy : 0.007519 6 H s : 0.955582 s : 0.955582 pz : 0.008274 p : 0.024350 px : 0.004724 py : 0.011352 7 H s : 0.951056 s : 0.951056 pz : 0.006365 p : 0.024253 px : 0.010768 py : 0.007120 8 H s : 0.982634 s : 0.982634 pz : 0.007939 p : 0.023218 px : 0.004032 py : 0.011247 9 H s : 0.986632 s : 0.986632 pz : 0.007830 p : 0.022951 px : 0.004073 py : 0.011047 10 H s : 0.989823 s : 0.989823 pz : 0.008031 p : 0.023598 px : 0.004313 py : 0.011254 11 H s : 0.981837 s : 0.981837 pz : 0.007954 p : 0.023479 px : 0.004290 py : 0.011235 12 H s : 0.954026 s : 0.954026 pz : 0.006231 p : 0.024226 px : 0.010960 py : 0.007034 13 H s : 0.958656 s : 0.958656 pz : 0.008111 p : 0.024380 px : 0.005101 py : 0.011168 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.048913 1 C : -0.030061 2 C : -0.031808 3 C : -0.025139 4 C : -0.028475 5 C : -0.049446 6 H : 0.025038 7 H : 0.026358 8 H : 0.028924 9 H : 0.029954 10 H : 0.027926 11 H : 0.029991 12 H : 0.023327 13 H : 0.022323 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.885374 s : 2.885374 pz : 1.000850 p : 3.096733 px : 1.071155 py : 1.024727 dz2 : 0.004842 d : 0.066806 dxz : 0.013987 dyz : 0.007303 dx2y2 : 0.020687 dxy : 0.019987 1 C s : 2.867908 s : 2.867908 pz : 0.981411 p : 3.069853 px : 1.072229 py : 1.016213 dz2 : 0.007345 d : 0.092300 dxz : 0.021543 dyz : 0.009704 dx2y2 : 0.026799 dxy : 0.026909 2 C s : 2.865962 s : 2.865962 pz : 0.989024 p : 3.073333 px : 1.066976 py : 1.017333 dz2 : 0.007463 d : 0.092513 dxz : 0.021188 dyz : 0.009541 dx2y2 : 0.028038 dxy : 0.026283 3 C s : 2.864652 s : 2.864652 pz : 0.988547 p : 3.069299 px : 1.063536 py : 1.017216 dz2 : 0.007297 d : 0.091187 dxz : 0.021008 dyz : 0.009657 dx2y2 : 0.026557 dxy : 0.026669 4 C s : 2.865043 s : 2.865043 pz : 0.980357 p : 3.069707 px : 1.075880 py : 1.013471 dz2 : 0.007386 d : 0.093724 dxz : 0.022255 dyz : 0.009542 dx2y2 : 0.026617 dxy : 0.027925 5 C s : 2.879007 s : 2.879007 pz : 1.002444 p : 3.100722 px : 1.070526 py : 1.027751 dz2 : 0.004965 d : 0.069717 dxz : 0.014958 dyz : 0.007121 dx2y2 : 0.021658 dxy : 0.021015 6 H s : 0.904103 s : 0.904103 pz : 0.024843 p : 0.070860 px : 0.011895 py : 0.034121 7 H s : 0.902817 s : 0.902817 pz : 0.019089 p : 0.070825 px : 0.030364 py : 0.021372 8 H s : 0.903040 s : 0.903040 pz : 0.023014 p : 0.068036 px : 0.012157 py : 0.032864 9 H s : 0.903471 s : 0.903471 pz : 0.022940 p : 0.066576 px : 0.011071 py : 0.032565 10 H s : 0.902628 s : 0.902628 pz : 0.023739 p : 0.069446 px : 0.012324 py : 0.033383 11 H s : 0.901643 s : 0.901643 pz : 0.023055 p : 0.068366 px : 0.012454 py : 0.032856 12 H s : 0.906509 s : 0.906509 pz : 0.018505 p : 0.070164 px : 0.031131 py : 0.020527 13 H s : 0.907482 s : 0.907482 pz : 0.024391 p : 0.070196 px : 0.012364 py : 0.033441 ***************************** * 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 6.0139 6.0000 -0.0139 3.9117 3.9117 -0.0000 1 C 6.0106 6.0000 -0.0106 4.0094 4.0094 0.0000 2 C 6.0008 6.0000 -0.0008 3.8970 3.8970 0.0000 3 C 5.9970 6.0000 0.0030 3.8852 3.8852 -0.0000 4 C 5.9978 6.0000 0.0022 4.0126 4.0126 -0.0000 5 C 6.0292 6.0000 -0.0292 3.9207 3.9207 -0.0000 6 H 0.9799 1.0000 0.0201 0.9836 0.9836 0.0000 7 H 0.9753 1.0000 0.0247 0.9742 0.9742 0.0000 8 H 1.0059 1.0000 -0.0059 0.9850 0.9850 0.0000 9 H 1.0096 1.0000 -0.0096 0.9943 0.9943 0.0000 10 H 1.0134 1.0000 -0.0134 0.9953 0.9953 0.0000 11 H 1.0053 1.0000 -0.0053 0.9863 0.9863 0.0000 12 H 0.9783 1.0000 0.0217 0.9734 0.9734 0.0000 13 H 0.9830 1.0000 0.0170 0.9824 0.9824 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8714 B( 0-C , 3-C ) : 0.1163 B( 0-C , 6-H ) : 0.9447 B( 0-C , 7-H ) : 0.9398 B( 1-C , 2-C ) : 1.1231 B( 1-C , 8-H ) : 0.9668 B( 2-C , 3-C ) : 1.6983 B( 2-C , 5-C ) : 0.1094 B( 2-C , 9-H ) : 0.9623 B( 3-C , 4-C ) : 1.1043 B( 3-C , 10-H ) : 0.9733 B( 4-C , 5-C ) : 1.8807 B( 4-C , 11-H ) : 0.9694 B( 5-C , 12-H ) : 0.9444 B( 5-C , 13-H ) : 0.9455 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.232 sec Sum of individual times .... 1.169 sec ( 94.9%) SCF preparation .... 0.411 sec ( 33.3%) Fock matrix formation .... 0.665 sec ( 54.0%) Startup .... 0.002 sec ( 0.3% of F) Split-RI-J .... 0.168 sec ( 25.3% of F) XC integration .... 0.504 sec ( 75.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.133 sec ( 26.3% of XC) Density eval. .... 0.061 sec ( 12.2% of XC) XC-Functional eval. .... 0.030 sec ( 5.9% of XC) XC-Potential eval. .... 0.083 sec ( 16.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.011 sec ( 0.9%) Total Energy calculation .... 0.007 sec ( 0.6%) Population analysis .... 0.005 sec ( 0.4%) Orbital Transformation .... 0.006 sec ( 0.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.036 sec ( 2.9%) SOSCF solution .... 0.028 sec ( 2.2%) Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 7.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.009982910 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.908511233932 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000305000 -0.000005657 -0.000001321 2 C : 0.000223453 0.000081603 -0.000060819 3 C : 0.000121719 -0.000027430 0.000017048 4 C : -0.000125468 0.000036299 -0.000023170 5 C : -0.000216471 -0.000082511 0.000061336 6 C : -0.000307133 -0.000001712 0.000006496 7 H : 0.000071584 -0.000005139 0.000002350 8 H : 0.000058343 0.000006265 -0.000005382 9 H : 0.000054886 0.000030532 -0.000022260 10 H : 0.000025517 -0.000024416 0.000016603 11 H : -0.000027029 0.000028376 -0.000019340 12 H : -0.000055222 -0.000031476 0.000022926 13 H : -0.000059307 -0.000008467 0.000006934 14 H : -0.000069871 0.000003733 -0.000001400 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 ... 0.0006068041 RMS gradient ... 0.0000936319 MAX gradient ... 0.0003071332 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.007273940 -0.004453115 0.003227654 2 C : 0.014494936 0.013059750 -0.009352173 3 C : -0.032406055 -0.001581020 0.001661698 4 C : 0.032065752 0.015518397 -0.011376281 5 C : -0.028354179 -0.014138520 0.010346022 6 C : 0.034492431 -0.005854238 0.003487280 7 H : -0.009189293 0.009553610 -0.006506526 8 H : -0.014229738 -0.000642808 0.000693893 9 H : 0.003749121 -0.011020606 0.007614901 10 H : -0.006252900 0.003629891 -0.002420590 11 H : 0.006638999 -0.011703176 0.008047168 12 H : -0.006304841 0.011665804 -0.008027573 13 H : 0.009405462 0.007523644 -0.005413440 14 H : 0.003164245 -0.011557614 0.008017966 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000466265 0.0000394990 0.0000589148 Norm of the Cartesian gradient ... 0.0830277041 RMS gradient ... 0.0128114529 MAX gradient ... 0.0344924314 ------- TIMINGS ------- Total SCF gradient time .... 0.278 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.014 sec ( 5.0%) RI-J Coulomb gradient .... 0.073 sec ( 26.3%) XC gradient .... 0.148 sec ( 53.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14 Number of internal coordinates .... 51 Current Energy .... -232.908511234 Eh Current gradient norm .... 0.083027704 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 .... 0.986853423 Lowest eigenvalues of augmented Hessian: -0.014211719 0.015739652 0.017167773 0.030052355 0.030627442 Length of the computed step .... 0.163770854 The final length of the internal step .... 0.163770854 Converting the step to Cartesian space: Initial RMS(Int)= 0.0229325065 Transforming coordinates: Iter 0: RMS(Cart)= 0.0658099965 RMS(Int)= 1.5240575959 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0129969040 0.0001000000 NO MAX gradient 0.0513977792 0.0003000000 NO RMS step 0.0229325065 0.0020000000 NO MAX step 0.0635244548 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0336 Max(Angles) 2.14 Max(Dihed) 0.01 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) 1.3334 -0.030263 0.0204 1.3539 2. B(C 2,C 1) 1.4496 -0.005403 0.0055 1.4551 3. B(C 3,C 2) 1.3245 -0.051398 0.0336 1.3581 4. B(C 4,C 3) 1.4613 -0.000078 0.0001 1.4614 5. B(C 5,C 4) 1.3166 -0.048149 0.0306 1.3472 6. B(H 6,C 0) 1.0829 -0.012287 0.0169 1.0999 7. B(H 7,C 0) 1.0827 -0.011790 0.0162 1.0990 8. B(H 8,C 1) 1.0835 -0.013779 0.0190 1.1025 9. B(H 9,C 2) 1.0968 -0.005089 0.0074 1.1042 10. B(H 10,C 3) 1.0813 -0.015105 0.0207 1.1020 11. B(H 11,C 4) 1.0813 -0.015043 0.0206 1.1019 12. B(H 12,C 5) 1.0824 -0.013040 0.0179 1.1003 13. B(H 13,C 5) 1.0821 -0.014398 0.0198 1.1019 14. A(H 6,C 0,H 7) 123.15 0.011058 -1.91 121.24 15. A(C 1,C 0,H 6) 117.80 -0.005699 0.98 118.78 16. A(C 1,C 0,H 7) 119.06 -0.005359 0.93 119.99 17. A(C 2,C 1,H 8) 118.61 0.008818 -1.27 117.34 18. A(C 0,C 1,H 8) 120.73 0.004910 -0.60 120.14 19. A(C 0,C 1,C 2) 120.66 -0.013728 1.87 122.53 20. A(C 3,C 2,H 9) 117.13 -0.002889 0.52 117.65 21. A(C 1,C 2,H 9) 119.38 0.008879 -1.35 118.03 22. A(C 1,C 2,C 3) 123.49 -0.005990 0.83 124.32 23. A(C 2,C 3,C 4) 120.39 -0.014651 2.01 122.39 24. A(C 4,C 3,H 10) 119.94 0.011617 -1.71 118.23 25. A(C 2,C 3,H 10) 119.67 0.003035 -0.30 119.37 26. A(C 5,C 4,H 11) 120.49 0.004021 -0.43 120.06 27. A(C 3,C 4,H 11) 119.43 0.011671 -1.71 117.73 28. A(C 3,C 4,C 5) 120.07 -0.015692 2.14 122.21 29. A(H 12,C 5,H 13) 115.76 -0.000917 0.16 115.91 30. A(C 4,C 5,H 13) 120.20 -0.002435 0.35 120.55 31. A(C 4,C 5,H 12) 124.05 0.003352 -0.51 123.54 32. D(H 8,C 1,C 0,H 7) -0.00 0.000003 -0.00 -0.00 33. D(C 2,C 1,C 0,H 7) 180.00 -0.000003 0.00 180.00 34. D(C 2,C 1,C 0,H 6) -0.00 -0.000003 0.00 0.00 35. D(H 8,C 1,C 0,H 6) 180.00 0.000003 -0.00 180.00 36. D(C 3,C 2,C 1,H 8) 0.00 -0.000003 0.00 0.01 37. D(H 9,C 2,C 1,C 0) 0.00 0.000001 -0.00 -0.00 38. D(C 3,C 2,C 1,C 0) -180.00 0.000003 -0.00 -180.00 39. D(H 9,C 2,C 1,H 8) -180.00 -0.000004 0.01 -179.99 40. D(H 10,C 3,C 2,H 9) -180.00 -0.000001 0.00 -180.00 41. D(H 10,C 3,C 2,C 1) 0.00 -0.000003 0.00 0.00 42. D(C 4,C 3,C 2,H 9) 0.00 -0.000005 0.00 0.01 43. D(C 4,C 3,C 2,C 1) -180.00 -0.000006 0.01 -179.99 44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 0.00 0.00 45. D(C 5,C 4,C 3,H 10) 0.00 -0.000006 0.01 0.01 46. D(C 5,C 4,C 3,C 2) -180.00 -0.000002 0.00 -179.99 47. D(H 11,C 4,C 3,H 10) -180.00 -0.000004 0.01 -179.99 48. D(H 13,C 5,C 4,H 11) -180.00 -0.000007 0.01 -179.99 49. D(H 13,C 5,C 4,C 3) 0.00 -0.000004 0.00 0.00 50. D(H 12,C 5,C 4,H 11) 0.00 -0.000001 0.00 0.00 51. D(H 12,C 5,C 4,C 3) -180.00 0.000001 -0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.947 %) Internal coordinates : 0.000 s ( 0.901 %) B/P matrices and projection : 0.001 s (11.850 %) Hessian update/contruction : 0.000 s ( 3.326 %) Making the step : 0.000 s ( 7.923 %) Converting the step to Cartesian: 0.000 s ( 0.901 %) Storing new data : 0.000 s ( 0.485 %) Checking convergence : 0.000 s ( 0.485 %) Final printing : 0.003 s (73.135 %) Total time : 0.004 s Time for energy+gradient : 4.163 s Time for complete geometry iter : 4.787 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.075392 0.102270 -0.329399 C 1.815308 0.518175 -0.597960 C 0.638789 -0.174269 -0.094347 C -0.640122 0.210466 -0.340776 C -1.792183 -0.517278 0.187241 C -3.059368 -0.132386 -0.059636 H 3.215899 -0.793408 0.293280 H 3.934425 0.657313 -0.731562 H 1.648552 1.413262 -1.219678 H 0.792590 -1.072136 0.529687 H -0.826370 1.102615 -0.960273 H -1.596373 -1.407973 0.805705 H -3.942217 -0.663577 0.326471 H -3.264322 0.756926 -0.677118 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.811649 0.193262 -0.622474 1 C 6.0000 0 12.011 3.430435 0.979209 -1.129981 2 C 6.0000 0 12.011 1.207137 -0.329321 -0.178289 3 C 6.0000 0 12.011 -1.209655 0.397723 -0.643974 4 C 6.0000 0 12.011 -3.386736 -0.977514 0.353835 5 C 6.0000 0 12.011 -5.781368 -0.250173 -0.112696 6 H 1.0000 0 1.008 6.077169 -1.499323 0.554218 7 H 1.0000 0 1.008 7.434985 1.242141 -1.382452 8 H 1.0000 0 1.008 3.115312 2.670678 -2.304858 9 H 1.0000 0 1.008 1.497778 -2.026043 1.000964 10 H 1.0000 0 1.008 -1.561613 2.083641 -1.814654 11 H 1.0000 0 1.008 -3.016709 -2.660684 1.522563 12 H 1.0000 0 1.008 -7.449711 -1.253978 0.616940 13 H 1.0000 0 1.008 -6.168675 1.430383 -1.279568 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.353852024973 0.00000000 0.00000000 C 2 1 0 1.455095080762 122.52755387 0.00000000 C 3 2 1 1.358073259800 124.31935771 179.99789418 C 4 3 2 1.461389407400 122.39436958 180.00722095 C 5 4 3 1.347162757766 122.21124936 180.00554736 H 1 2 3 1.099867638642 118.77523506 0.00000000 H 1 2 3 1.098974056483 119.98570849 180.00340112 H 2 1 3 1.102506695621 120.13534578 179.99182130 H 3 2 1 1.104190571857 118.03005621 0.00000000 H 4 3 2 1.101996280976 119.37432778 0.00000000 H 5 4 3 1.101897129822 117.72560264 0.00000000 H 6 5 4 1.100302368810 123.53858664 179.99871545 H 6 5 4 1.101892008351 120.54670162 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.558409553054 0.00000000 0.00000000 C 2 1 0 2.749731201457 122.52755387 0.00000000 C 3 2 1 2.566386530824 124.31935771 179.99789418 C 4 3 2 2.761625754999 122.39436958 180.00722095 C 5 4 3 2.545768669996 122.21124936 180.00554736 H 1 2 3 2.078448620596 118.77523506 0.00000000 H 1 2 3 2.076759995037 119.98570849 180.00340112 H 2 1 3 2.083435715537 120.13534578 179.99182130 H 3 2 1 2.086617780468 118.03005621 0.00000000 H 4 3 2 2.082471171645 119.37432778 0.00000000 H 5 4 3 2.082283803118 117.72560264 0.00000000 H 6 5 4 2.079270141556 123.53858664 179.99871545 H 6 5 4 2.082274124940 120.54670162 0.00000000 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 124 Number of shells ... 60 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 ... 382 # of shells in Aux-J ... 130 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 = 60 => 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 ... 1830 Shell pairs after pre-screening ... 1684 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4512 la=0 lb=0: 554 shell pairs la=1 lb=0: 629 shell pairs la=1 lb=1: 191 shell pairs la=2 lb=0: 184 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 18 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.58 MB left = 4090.42 MB needed = 0.24 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.985036399712 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.230e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 62279 Total number of batches ... 979 Average number of points per batch ... 63 Average number of grid points per atom ... 4448 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 16.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9055639349559215 0.00e+00 1.76e-03 1.25e-02 9.40e-03 0.700 0.0 2 -232.9060798787722320 -5.16e-04 1.50e-03 1.04e-02 6.86e-03 0.700 0.0 ***Turning on AO-DIIS*** 3 -232.9064338440711595 -3.54e-04 1.10e-03 7.78e-03 4.93e-03 0.700 0.0 4 -232.9066730488808616 -2.39e-04 2.62e-03 1.85e-02 3.49e-03 0.000 0.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -232.9072209025360394 -5.48e-04 9.42e-05 6.01e-04 4.75e-04 0.0 *** Restarting incremental Fock matrix formation *** 6 -232.9072226862824664 -1.78e-06 5.86e-05 3.38e-04 9.01e-05 0.0 7 -232.9072227666276831 -8.03e-08 3.44e-05 1.71e-04 7.68e-05 0.0 8 -232.9072229018524354 -1.35e-07 3.38e-05 2.44e-04 8.95e-05 0.0 9 -232.9072228154975051 8.64e-08 2.32e-05 1.43e-04 9.71e-05 0.0 10 -232.9072229613054219 -1.46e-07 6.78e-06 4.50e-05 1.29e-05 0.0 11 -232.9072229564923759 4.81e-09 4.16e-06 3.43e-05 2.26e-05 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.90722296029298 Eh -6337.72774 eV Components: Nuclear Repulsion : 192.98503639971165 Eh 5251.38982 eV Electronic Energy : -425.89225936000463 Eh -11589.11756 eV One Electron Energy: -694.07488779548908 Eh -18886.73788 eV Two Electron Energy: 268.18262843548445 Eh 7297.62032 eV Virial components: Potential Energy : -463.07158207650969 Eh -12600.81836 eV Kinetic Energy : 230.16435911621673 Eh 6263.09062 eV Virial Ratio : 2.01191697904319 DFT components: N(Alpha) : 22.000005836899 electrons N(Beta) : 22.000005836899 electrons N(Total) : 44.000011673798 electrons E(X) : -33.611925141147 Eh E(C) : -1.418268302035 Eh E(XC) : -35.030193443183 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.8130e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4345e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.1553e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 4.7533e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2574e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4819e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 0.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 7.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.009822600 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.917045560384 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000297912 -0.000003771 -0.000002511 2 C : 0.000217137 0.000078130 -0.000058288 3 C : 0.000115305 -0.000028525 0.000017907 4 C : -0.000117545 0.000033959 -0.000021677 5 C : -0.000212028 -0.000078997 0.000058819 6 C : -0.000299693 -0.000000750 0.000005698 7 H : 0.000070080 -0.000005947 0.000002939 8 H : 0.000057569 0.000006505 -0.000005533 9 H : 0.000053570 0.000030768 -0.000022399 10 H : 0.000024990 -0.000025889 0.000017633 11 H : -0.000026160 0.000028566 -0.000019489 12 H : -0.000053380 -0.000031516 0.000022928 13 H : -0.000058285 -0.000007775 0.000006435 14 H : -0.000069471 0.000005241 -0.000002461 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 ... 0.0005904836 RMS gradient ... 0.0000911136 MAX gradient ... 0.0002996933 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.003621369 -0.004417359 0.003018701 2 C : 0.003874346 0.007273522 -0.005138064 3 C : -0.006581333 -0.004998942 0.003600914 4 C : 0.007713799 0.009148045 -0.006517173 5 C : -0.007364172 -0.008553684 0.006095463 6 C : 0.010376608 -0.001920413 0.001162046 7 H : -0.005358559 0.000327438 -0.000133378 8 H : -0.003346503 0.002965648 -0.002011597 9 H : 0.000705157 -0.000947447 0.000640410 10 H : -0.002642577 0.000262574 -0.000130981 11 H : 0.001747382 -0.001071151 0.000710108 12 H : -0.001494250 0.000986007 -0.000655673 13 H : -0.001188075 0.001575011 -0.001080183 14 H : -0.000063193 -0.000629249 0.000439405 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000614319 0.0000627823 0.0001158048 Norm of the Cartesian gradient ... 0.0274953963 RMS gradient ... 0.0042426318 MAX gradient ... 0.0103766084 ------- TIMINGS ------- Total SCF gradient time .... 0.260 sec Densities .... 0.002 sec ( 0.7%) One electron gradient .... 0.009 sec ( 3.3%) RI-J Coulomb gradient .... 0.069 sec ( 26.6%) XC gradient .... 0.147 sec ( 56.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14 Number of internal coordinates .... 51 Current Energy .... -232.917045560 Eh Current gradient norm .... 0.027495396 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 .... 0.997314534 Lowest eigenvalues of augmented Hessian: -0.001660070 0.015739652 0.017167773 0.030052354 0.030627441 Length of the computed step .... 0.073434632 The final length of the internal step .... 0.073434632 Converting the step to Cartesian space: Initial RMS(Int)= 0.0102829052 Transforming coordinates: Iter 0: RMS(Cart)= 0.0271418067 RMS(Int)= 0.8798787343 done Storing new coordinates .... done The predicted energy change is .... -0.000834511 Previously predicted energy change .... -0.007296445 Actually observed energy change .... -0.008534326 Ratio of predicted to observed change .... 1.169655404 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0085343265 0.0000050000 NO RMS gradient 0.0032961122 0.0001000000 NO MAX gradient 0.0093166714 0.0003000000 NO RMS step 0.0102829052 0.0020000000 NO MAX step 0.0295508064 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0096 Max(Angles) 1.69 Max(Dihed) 0.01 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) 1.3539 -0.004210 0.0047 1.3586 2. B(C 2,C 1) 1.4551 0.003318 -0.0042 1.4509 3. B(C 3,C 2) 1.3581 -0.009317 0.0096 1.3677 4. B(C 4,C 3) 1.4614 0.006193 -0.0087 1.4527 5. B(C 5,C 4) 1.3472 -0.008955 0.0089 1.3561 6. B(H 6,C 0) 1.0999 -0.001025 0.0026 1.1025 7. B(H 7,C 0) 1.0990 -0.000383 0.0014 1.1004 8. B(H 8,C 1) 1.1025 -0.001238 0.0031 1.1056 9. B(H 9,C 2) 1.1042 -0.000655 0.0016 1.1058 10. B(H 10,C 3) 1.1020 -0.001561 0.0037 1.1057 11. B(H 11,C 4) 1.1019 -0.001432 0.0035 1.1054 12. B(H 12,C 5) 1.1003 -0.000187 0.0011 1.1014 13. B(H 13,C 5) 1.1019 -0.000740 0.0022 1.1041 14. A(H 6,C 0,H 7) 121.24 0.007035 -1.69 119.55 15. A(C 1,C 0,H 6) 118.78 -0.003923 0.93 119.70 16. A(C 1,C 0,H 7) 119.99 -0.003112 0.76 120.75 17. A(C 2,C 1,H 8) 117.34 0.003719 -0.76 116.58 18. A(C 0,C 1,H 8) 120.14 0.002625 -0.46 119.67 19. A(C 0,C 1,C 2) 122.53 -0.006344 1.22 123.75 20. A(C 3,C 2,H 9) 117.65 -0.001977 0.45 118.10 21. A(C 1,C 2,H 9) 118.03 0.003401 -0.75 117.28 22. A(C 1,C 2,C 3) 124.32 -0.001424 0.30 124.62 23. A(C 2,C 3,C 4) 122.39 -0.006270 1.22 123.62 24. A(C 4,C 3,H 10) 118.23 0.004703 -0.99 117.24 25. A(C 2,C 3,H 10) 119.37 0.001566 -0.23 119.14 26. A(C 5,C 4,H 11) 120.06 0.002295 -0.37 119.69 27. A(C 3,C 4,H 11) 117.73 0.004921 -1.02 116.70 28. A(C 3,C 4,C 5) 122.21 -0.007216 1.39 123.60 29. A(H 12,C 5,H 13) 115.91 -0.001697 0.39 116.31 30. A(C 4,C 5,H 13) 120.55 -0.001272 0.24 120.78 31. A(C 4,C 5,H 12) 123.54 0.002969 -0.63 122.91 32. D(H 8,C 1,C 0,H 7) -0.00 0.000002 -0.00 -0.01 33. D(C 2,C 1,C 0,H 7) -180.00 0.000000 -0.00 -180.00 34. D(C 2,C 1,C 0,H 6) 0.00 0.000000 -0.00 0.00 35. D(H 8,C 1,C 0,H 6) 180.00 0.000002 -0.00 179.99 36. D(C 3,C 2,C 1,H 8) 0.01 -0.000001 0.00 0.01 37. D(H 9,C 2,C 1,C 0) -0.00 0.000001 -0.00 -0.00 38. D(C 3,C 2,C 1,C 0) 180.00 0.000001 -0.00 180.00 39. D(H 9,C 2,C 1,H 8) -179.99 -0.000000 -0.00 -179.99 40. D(H 10,C 3,C 2,H 9) -180.00 -0.000000 0.00 -180.00 41. D(H 10,C 3,C 2,C 1) 0.00 0.000000 -0.00 0.00 42. D(C 4,C 3,C 2,H 9) 0.01 -0.000002 0.00 0.01 43. D(C 4,C 3,C 2,C 1) -179.99 -0.000001 0.00 -179.99 44. D(H 11,C 4,C 3,C 2) 0.00 -0.000000 0.00 0.00 45. D(C 5,C 4,C 3,H 10) 0.01 -0.000002 0.01 0.02 46. D(C 5,C 4,C 3,C 2) -179.99 -0.000001 0.00 -179.99 47. D(H 11,C 4,C 3,H 10) -179.99 -0.000002 0.00 -179.99 48. D(H 13,C 5,C 4,H 11) -179.99 -0.000003 0.00 -179.99 49. D(H 13,C 5,C 4,C 3) 0.00 -0.000002 0.00 0.01 50. D(H 12,C 5,C 4,H 11) 0.00 -0.000002 0.00 0.01 51. D(H 12,C 5,C 4,C 3) 180.00 -0.000001 0.00 180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.260 %) Internal coordinates : 0.000 s ( 0.260 %) B/P matrices and projection : 0.001 s (25.390 %) Hessian update/contruction : 0.000 s ( 2.662 %) Making the step : 0.000 s ( 4.134 %) Converting the step to Cartesian: 0.000 s ( 0.541 %) Storing new data : 0.000 s ( 0.346 %) Checking convergence : 0.000 s ( 0.390 %) Final printing : 0.003 s (66.017 %) Total time : 0.005 s Time for energy+gradient : 3.625 s Time for complete geometry iter : 4.242 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.093587 0.107104 -0.333086 C 1.819961 0.504860 -0.588765 C 0.644757 -0.183225 -0.088230 C -0.644502 0.201231 -0.334249 C -1.806022 -0.504576 0.178647 C -3.084255 -0.123218 -0.065615 H 3.272702 -0.786405 0.287422 H 3.949910 0.666793 -0.738444 H 1.640949 1.401057 -1.210984 H 0.810495 -1.081099 0.535530 H -0.830045 1.096619 -0.955953 H -1.610290 -1.398186 0.799184 H -3.956819 -0.667151 0.329266 H -3.300429 0.766195 -0.683089 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.846032 0.202397 -0.629441 1 C 6.0000 0 12.011 3.439229 0.954047 -1.112605 2 C 6.0000 0 12.011 1.218414 -0.346244 -0.166730 3 C 6.0000 0 12.011 -1.217933 0.380271 -0.631639 4 C 6.0000 0 12.011 -3.412887 -0.953510 0.337593 5 C 6.0000 0 12.011 -5.828398 -0.232849 -0.123994 6 H 1.0000 0 1.008 6.184511 -1.486090 0.543148 7 H 1.0000 0 1.008 7.464248 1.260056 -1.395458 8 H 1.0000 0 1.008 3.100944 2.647614 -2.288428 9 H 1.0000 0 1.008 1.531614 -2.042981 1.012005 10 H 1.0000 0 1.008 -1.568557 2.072310 -1.806490 11 H 1.0000 0 1.008 -3.043008 -2.642189 1.510239 12 H 1.0000 0 1.008 -7.477304 -1.260732 0.622223 13 H 1.0000 0 1.008 -6.236907 1.447900 -1.290851 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.358567070039 0.00000000 0.00000000 C 2 1 0 1.450896858594 123.74989459 0.00000000 C 3 2 1 1.367669881020 124.62332533 179.99555864 C 4 3 2 1.452705197422 123.61651514 180.00887981 C 5 4 3 1.356088879562 123.60236725 180.00886480 H 1 2 3 1.102483382721 119.70345337 0.00000000 H 1 2 3 1.100389194064 120.75062666 180.00305822 H 2 1 3 1.105608667192 119.67148825 179.98843796 H 3 2 1 1.105768509258 117.27644234 0.00000000 H 4 3 2 1.105741119966 119.13991167 0.00000000 H 5 4 3 1.105403523585 116.70449844 0.00000000 H 6 5 4 1.101435466545 122.90654755 180.00025653 H 6 5 4 1.104111723110 120.78493829 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.567319696937 0.00000000 0.00000000 C 2 1 0 2.741797711308 123.74989459 0.00000000 C 3 2 1 2.584521516740 124.62332533 179.99555864 C 4 3 2 2.745214976451 123.61651514 180.00887981 C 5 4 3 2.562636595628 123.60236725 180.00886480 H 1 2 3 2.083391660541 119.70345337 0.00000000 H 1 2 3 2.079434217507 120.75062666 180.00305822 H 2 1 3 2.089297592282 119.67148825 179.98843796 H 3 2 1 2.089599650012 117.27644234 0.00000000 H 4 3 2 2.089547891751 119.13991167 0.00000000 H 5 4 3 2.088909927048 116.70449844 0.00000000 H 6 5 4 2.081411385958 122.90654755 180.00025653 H 6 5 4 2.086468777929 120.78493829 0.00000000 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 124 Number of shells ... 60 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 ... 382 # of shells in Aux-J ... 130 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 = 60 => 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 ... 1830 Shell pairs after pre-screening ... 1681 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4514 la=0 lb=0: 554 shell pairs la=1 lb=0: 628 shell pairs la=1 lb=1: 189 shell pairs la=2 lb=0: 184 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 18 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.57 MB left = 4090.43 MB needed = 0.24 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.318403102301 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.257e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 62279 Total number of batches ... 981 Average number of points per batch ... 63 Average number of grid points per atom ... 4448 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 16.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9079594057896259 0.00e+00 5.39e-04 2.39e-03 6.42e-03 0.700 0.2 2 -232.9080660981114477 -1.07e-04 4.83e-04 2.13e-03 4.91e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -232.9081453089893046 -7.92e-05 3.67e-04 1.59e-03 3.53e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -232.9082005313195793 -5.52e-05 8.85e-04 3.78e-03 2.50e-03 0.1 *** Restarting incremental Fock matrix formation *** 5 -232.9083290107747359 -1.28e-04 5.52e-05 2.20e-04 1.06e-04 0.1 6 -232.9083291762722467 -1.65e-07 2.70e-05 1.91e-04 6.47e-05 0.1 7 -232.9083292436242516 -6.74e-08 2.45e-05 1.54e-04 5.45e-05 0.1 8 -232.9083292165102819 2.71e-08 1.76e-05 1.02e-04 7.00e-05 0.1 9 -232.9083292794925057 -6.30e-08 1.06e-05 7.26e-05 1.81e-05 0.0 10 -232.9083292717758980 7.72e-09 7.55e-06 4.80e-05 3.34e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.90832928511989 Eh -6337.75785 eV Components: Nuclear Repulsion : 192.31840310230078 Eh 5233.24980 eV Electronic Energy : -425.22673238742067 Eh -11571.00765 eV One Electron Energy: -692.73774130435277 Eh -18850.35227 eV Two Electron Energy: 267.51100891693210 Eh 7279.34463 eV Virial components: Potential Energy : -463.00131722699922 Eh -12598.90636 eV Kinetic Energy : 230.09298794187933 Eh 6261.14851 eV Virial Ratio : 2.01223566771166 DFT components: N(Alpha) : 22.000009047219 electrons N(Beta) : 22.000009047219 electrons N(Total) : 44.000018094437 electrons E(X) : -33.596141738430 Eh E(C) : -1.417228260492 Eh E(XC) : -35.013369998922 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.7166e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8033e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.5464e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4963e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.3424e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.4429e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 7.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.009778915 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.918108200565 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000296447 -0.000002097 -0.000003652 2 C : 0.000215315 0.000076365 -0.000057026 3 C : 0.000112233 -0.000029598 0.000018703 4 C : -0.000113613 0.000032226 -0.000020533 5 C : -0.000212160 -0.000076792 0.000057288 6 C : -0.000297413 -0.000000103 0.000005205 7 H : 0.000069546 -0.000006088 0.000003048 8 H : 0.000057394 0.000006782 -0.000005723 9 H : 0.000053337 0.000030273 -0.000022050 10 H : 0.000025111 -0.000026555 0.000018091 11 H : -0.000025922 0.000027870 -0.000019005 12 H : -0.000053078 -0.000030645 0.000022318 13 H : -0.000057874 -0.000007442 0.000006195 14 H : -0.000069321 0.000005804 -0.000002859 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 ... 0.0005854282 RMS gradient ... 0.0000903335 MAX gradient ... 0.0002974134 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.005614250 -0.002728690 0.001810007 2 C : -0.000219519 0.003179595 -0.002217680 3 C : 0.000815184 -0.002778757 0.001923295 4 C : -0.000301476 0.003821798 -0.002663590 5 C : -0.000034414 -0.003543645 0.002476279 6 C : 0.001509856 -0.000670529 0.000443889 7 H : -0.002937373 -0.000660703 0.000514839 8 H : -0.001272288 0.001944235 -0.001335636 9 H : -0.000253437 0.000283415 -0.000198971 10 H : -0.000846742 -0.000154235 0.000129348 11 H : -0.000006944 0.000254900 -0.000184409 12 H : 0.000099662 -0.000264884 0.000190210 13 H : -0.001664459 0.000754565 -0.000498139 14 H : -0.000502299 0.000562936 -0.000389443 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000742293 0.0000819334 0.0001414425 Norm of the Cartesian gradient ... 0.0116098951 RMS gradient ... 0.0017914457 MAX gradient ... 0.0056142497 ------- TIMINGS ------- Total SCF gradient time .... 0.422 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.014 sec ( 3.4%) RI-J Coulomb gradient .... 0.098 sec ( 23.3%) XC gradient .... 0.269 sec ( 63.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14 Number of internal coordinates .... 51 Current Energy .... -232.918108201 Eh Current gradient norm .... 0.011609895 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 .... 0.999066990 Lowest eigenvalues of augmented Hessian: -0.000358676 0.015739653 0.017167771 0.030052360 0.030627442 Length of the computed step .... 0.043227709 The final length of the internal step .... 0.043227709 Converting the step to Cartesian space: Initial RMS(Int)= 0.0060530900 Transforming coordinates: Iter 0: RMS(Cart)= 0.0139243448 RMS(Int)= 0.0060526134 done Storing new coordinates .... done The predicted energy change is .... -0.000179673 Previously predicted energy change .... -0.000834511 Actually observed energy change .... -0.001062640 Ratio of predicted to observed change .... 1.273368593 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0010626402 0.0000050000 NO RMS gradient 0.0012590254 0.0001000000 NO MAX gradient 0.0039323597 0.0003000000 NO RMS step 0.0060530900 0.0020000000 NO MAX step 0.0222149416 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0054 Max(Angles) 1.27 Max(Dihed) 0.01 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) 1.3586 0.001929 -0.0005 1.3581 2. B(C 2,C 1) 1.4509 0.002199 -0.0036 1.4473 3. B(C 3,C 2) 1.3677 0.001223 0.0013 1.3690 4. B(C 4,C 3) 1.4527 0.002789 -0.0054 1.4473 5. B(C 5,C 4) 1.3561 0.000884 0.0015 1.3575 6. B(H 6,C 0) 1.1025 0.000351 0.0002 1.1027 7. B(H 7,C 0) 1.1004 0.000489 -0.0002 1.1002 8. B(H 8,C 1) 1.1056 0.000381 0.0003 1.1059 9. B(H 9,C 2) 1.1058 0.000072 0.0003 1.1061 10. B(H 10,C 3) 1.1057 0.000312 0.0006 1.1063 11. B(H 11,C 4) 1.1054 0.000337 0.0005 1.1059 12. B(H 12,C 5) 1.1014 0.000766 -0.0007 1.1007 13. B(H 13,C 5) 1.1041 0.000772 -0.0006 1.1036 14. A(H 6,C 0,H 7) 119.55 0.003932 -1.27 118.27 15. A(C 1,C 0,H 6) 119.70 -0.002392 0.74 120.44 16. A(C 1,C 0,H 7) 120.75 -0.001540 0.53 121.28 17. A(C 2,C 1,H 8) 116.58 0.001010 -0.34 116.24 18. A(C 0,C 1,H 8) 119.67 0.001413 -0.36 119.32 19. A(C 0,C 1,C 2) 123.75 -0.002422 0.70 124.45 20. A(C 3,C 2,H 9) 118.10 -0.001033 0.30 118.40 21. A(C 1,C 2,H 9) 117.28 0.000782 -0.33 116.95 22. A(C 1,C 2,C 3) 124.62 0.000252 0.02 124.65 23. A(C 2,C 3,C 4) 123.62 -0.002194 0.66 124.28 24. A(C 4,C 3,H 10) 117.24 0.001146 -0.42 116.82 25. A(C 2,C 3,H 10) 119.14 0.001047 -0.24 118.90 26. A(C 5,C 4,H 11) 119.69 0.001434 -0.33 119.36 27. A(C 3,C 4,H 11) 116.70 0.001352 -0.47 116.24 28. A(C 3,C 4,C 5) 123.60 -0.002786 0.80 124.40 29. A(H 12,C 5,H 13) 116.31 -0.001452 0.42 116.73 30. A(C 4,C 5,H 13) 120.78 -0.000707 0.17 120.95 31. A(C 4,C 5,H 12) 122.91 0.002159 -0.59 122.32 32. D(H 8,C 1,C 0,H 7) -0.01 0.000000 -0.00 -0.01 33. D(C 2,C 1,C 0,H 7) -180.00 0.000001 -0.00 -180.00 34. D(C 2,C 1,C 0,H 6) 0.00 0.000002 -0.00 -0.00 35. D(H 8,C 1,C 0,H 6) 179.99 0.000001 -0.00 179.99 36. D(C 3,C 2,C 1,H 8) 0.01 0.000000 -0.00 0.00 37. D(H 9,C 2,C 1,C 0) -0.00 0.000001 -0.00 -0.01 38. D(C 3,C 2,C 1,C 0) 180.00 -0.000001 -0.00 180.00 39. D(H 9,C 2,C 1,H 8) -179.99 0.000002 -0.01 -180.00 40. D(H 10,C 3,C 2,H 9) -180.00 0.000000 0.00 -180.00 41. D(H 10,C 3,C 2,C 1) 0.00 0.000002 -0.00 -0.00 42. D(C 4,C 3,C 2,H 9) 0.01 0.000000 0.00 0.01 43. D(C 4,C 3,C 2,C 1) -179.99 0.000002 -0.00 -179.99 44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 45. D(C 5,C 4,C 3,H 10) 0.02 0.000000 0.00 0.02 46. D(C 5,C 4,C 3,C 2) -179.99 -0.000000 0.00 -179.99 47. D(H 11,C 4,C 3,H 10) -179.99 0.000000 0.00 -179.99 48. D(H 13,C 5,C 4,H 11) -179.99 -0.000000 0.00 -179.99 49. D(H 13,C 5,C 4,C 3) 0.01 -0.000000 0.00 0.01 50. D(H 12,C 5,C 4,H 11) 0.01 -0.000001 0.00 0.01 51. D(H 12,C 5,C 4,C 3) -180.00 -0.000001 0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.687 %) Internal coordinates : 0.000 s ( 0.610 %) B/P matrices and projection : 0.002 s (70.584 %) Hessian update/contruction : 0.000 s ( 6.715 %) Making the step : 0.000 s (10.492 %) Converting the step to Cartesian: 0.000 s ( 1.297 %) Storing new data : 0.000 s ( 0.916 %) Checking convergence : 0.000 s ( 1.145 %) Final printing : 0.000 s ( 7.516 %) Total time : 0.003 s Time for energy+gradient : 3.902 s Time for complete geometry iter : 4.401 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.096987 0.110758 -0.335695 C 1.818458 0.496301 -0.582766 C 0.645638 -0.189478 -0.083849 C -0.644772 0.195551 -0.330246 C -1.812064 -0.496411 0.173038 C -3.092688 -0.116997 -0.069825 H 3.302735 -0.779241 0.282005 H 3.951557 0.671911 -0.742121 H 1.633533 1.391963 -1.204572 H 0.816994 -1.086972 0.539492 H -0.825706 1.092052 -0.952760 H -1.620109 -1.390986 0.794271 H -3.956175 -0.669543 0.330915 H -3.314388 0.771092 -0.686253 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.852457 0.209302 -0.634372 1 C 6.0000 0 12.011 3.436388 0.937873 -1.101269 2 C 6.0000 0 12.011 1.220078 -0.358061 -0.158451 3 C 6.0000 0 12.011 -1.218443 0.369539 -0.624074 4 C 6.0000 0 12.011 -3.424305 -0.938081 0.326995 5 C 6.0000 0 12.011 -5.844333 -0.221093 -0.131950 6 H 1.0000 0 1.008 6.241264 -1.472552 0.532912 7 H 1.0000 0 1.008 7.467361 1.269728 -1.402405 8 H 1.0000 0 1.008 3.086930 2.630428 -2.276311 9 H 1.0000 0 1.008 1.543895 -2.054079 1.019492 10 H 1.0000 0 1.008 -1.560358 2.063680 -1.800455 11 H 1.0000 0 1.008 -3.061562 -2.628583 1.500955 12 H 1.0000 0 1.008 -7.476087 -1.265253 0.625338 13 H 1.0000 0 1.008 -6.263285 1.457153 -1.296830 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.358058526452 0.00000000 0.00000000 C 2 1 0 1.447314641818 124.44788338 0.00000000 C 3 2 1 1.368983721360 124.64727353 179.99540725 C 4 3 2 1.447300110078 124.27621135 180.00573730 C 5 4 3 1.357547137718 124.40202749 180.00906917 H 1 2 3 1.102716239168 120.44397342 0.00000000 H 1 2 3 1.100166251747 121.28292875 180.00060242 H 2 1 3 1.105915537735 119.31644868 179.99017030 H 3 2 1 1.106079883913 116.94936335 0.00000000 H 4 3 2 1.106333740797 118.90372121 0.00000000 H 5 4 3 1.105912387602 116.23720980 0.00000000 H 6 5 4 1.100685793573 122.31753103 180.00199696 H 6 5 4 1.103556332046 120.95456477 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.566358688831 0.00000000 0.00000000 C 2 1 0 2.735028302650 124.44788338 0.00000000 C 3 2 1 2.587004315166 124.64727353 179.99540725 C 4 3 2 2.735000841642 124.27621135 180.00573730 C 5 4 3 2.565392304175 124.40202749 180.00906917 H 1 2 3 2.083831695455 120.44397342 0.00000000 H 1 2 3 2.079012917585 121.28292875 180.00060242 H 2 1 3 2.089877493567 119.31644868 179.99017030 H 3 2 1 2.090188062835 116.94936335 0.00000000 H 4 3 2 2.090667782822 118.90372121 0.00000000 H 5 4 3 2.089871540678 116.23720980 0.00000000 H 6 5 4 2.079994709352 122.31753103 180.00199696 H 6 5 4 2.085419240922 120.95456477 0.00000000 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 124 Number of shells ... 60 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 ... 382 # of shells in Aux-J ... 130 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 = 60 => 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 ... 1830 Shell pairs after pre-screening ... 1680 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4517 la=0 lb=0: 554 shell pairs la=1 lb=0: 628 shell pairs la=1 lb=1: 188 shell pairs la=2 lb=0: 184 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 18 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.57 MB left = 4090.43 MB needed = 0.24 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.277964077060 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.249e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 62272 Total number of batches ... 982 Average number of points per batch ... 63 Average number of grid points per atom ... 4448 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 16.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9084404643558912 0.00e+00 2.54e-04 1.62e-03 4.08e-03 0.700 0.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 2 -232.9084757091673339 -3.52e-05 7.78e-04 4.82e-03 3.12e-03 0.1 *** Restarting incremental Fock matrix formation *** 3 -232.9085626461963159 -8.69e-05 1.50e-04 5.92e-04 2.25e-04 0.0 4 -232.9085620512944672 5.95e-07 8.82e-05 5.49e-04 3.97e-04 0.0 5 -232.9085635121818143 -1.46e-06 6.48e-05 2.21e-04 1.28e-04 0.1 6 -232.9085636148703600 -1.03e-07 2.85e-05 1.45e-04 5.81e-05 0.1 7 -232.9085637226306460 -1.08e-07 2.76e-05 1.44e-04 5.31e-05 0.1 8 -232.9085637093483285 1.33e-08 1.68e-05 1.19e-04 4.18e-05 0.1 9 -232.9085637592197884 -4.99e-08 1.55e-05 9.45e-05 2.70e-05 0.0 10 -232.9085637376345801 2.16e-08 1.08e-05 6.06e-05 4.74e-05 0.0 11 -232.9085637662308557 -2.86e-08 5.48e-06 2.52e-05 4.92e-06 0.0 12 -232.9085637660489567 1.82e-10 3.07e-06 1.40e-05 5.87e-06 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.90856376824800 Eh -6337.76423 eV Components: Nuclear Repulsion : 192.27796407705975 Eh 5232.14940 eV Electronic Energy : -425.18652784530775 Eh -11569.91363 eV One Electron Energy: -692.64566226340355 Eh -18847.84668 eV Two Electron Energy: 267.45913441809580 Eh 7277.93305 eV Virial components: Potential Energy : -463.00748235632000 Eh -12599.07412 eV Kinetic Energy : 230.09891858807202 Eh 6261.30989 eV Virial Ratio : 2.01221059706589 DFT components: N(Alpha) : 22.000010847278 electrons N(Beta) : 22.000010847278 electrons N(Total) : 44.000021694556 electrons E(X) : -33.597897407136 Eh E(C) : -1.417304559225 Eh E(XC) : -35.015201966361 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.8190e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4037e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.0711e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1193e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.8725e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.1376e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 7.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.009768862 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.918332629979 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000296575 -0.000000927 -0.000004473 2 C : 0.000214525 0.000075460 -0.000056383 3 C : 0.000110921 -0.000030418 0.000019302 4 C : -0.000111557 0.000031247 -0.000019879 5 C : -0.000213066 -0.000075595 0.000056466 6 C : -0.000296943 0.000000237 0.000004957 7 H : 0.000069355 -0.000006131 0.000003083 8 H : 0.000057416 0.000007011 -0.000005885 9 H : 0.000053344 0.000029843 -0.000021751 10 H : 0.000025226 -0.000026980 0.000018386 11 H : -0.000025670 0.000027403 -0.000018680 12 H : -0.000053164 -0.000029978 0.000021852 13 H : -0.000057666 -0.000007255 0.000006061 14 H : -0.000069296 0.000006083 -0.000003055 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 ... 0.0005840920 RMS gradient ... 0.0000901273 MAX gradient ... 0.0002969432 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.003747351 -0.001104718 0.000708630 2 C : -0.001168201 0.000409881 -0.000269542 3 C : 0.002350577 -0.000542438 0.000338306 4 C : -0.002175179 0.000471120 -0.000293329 5 C : 0.001789629 -0.000296934 0.000179077 6 C : -0.000951349 -0.000317905 0.000239219 7 H : -0.001344675 -0.000407139 0.000311741 8 H : -0.000528671 0.000819893 -0.000564762 9 H : -0.000431729 0.000233111 -0.000160683 10 H : -0.000051149 -0.000106451 0.000081659 11 H : -0.000515499 0.000239918 -0.000165173 12 H : 0.000515163 -0.000227728 0.000157463 13 H : -0.000914759 0.000472395 -0.000312591 14 H : -0.000321508 0.000356993 -0.000250016 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000839326 0.0000899318 0.0001499605 Norm of the Cartesian gradient ... 0.0062050588 RMS gradient ... 0.0009574614 MAX gradient ... 0.0037473515 ------- TIMINGS ------- Total SCF gradient time .... 0.285 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.013 sec ( 4.7%) RI-J Coulomb gradient .... 0.074 sec ( 25.9%) XC gradient .... 0.156 sec ( 54.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14 Number of internal coordinates .... 51 Current Energy .... -232.918332630 Eh Current gradient norm .... 0.006205059 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 .... 0.999787551 Lowest eigenvalues of augmented Hessian: -0.000078893 0.015739653 0.017167755 0.030052348 0.030627443 Length of the computed step .... 0.020616315 The final length of the internal step .... 0.020616315 Converting the step to Cartesian space: Initial RMS(Int)= 0.0028868616 Transforming coordinates: Iter 0: RMS(Cart)= 0.0060074033 RMS(Int)= 1.2442461750 done Storing new coordinates .... done The predicted energy change is .... -0.000039463 Previously predicted energy change .... -0.000179673 Actually observed energy change .... -0.000224429 Ratio of predicted to observed change .... 1.249096847 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002244294 0.0000050000 NO RMS gradient 0.0007344430 0.0001000000 NO MAX gradient 0.0027076819 0.0003000000 NO RMS step 0.0028868616 0.0020000000 NO MAX step 0.0119757625 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0015 Max(Angles) 0.69 Max(Dihed) 0.01 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) 1.3581 0.002047 -0.0015 1.3565 2. B(C 2,C 1) 1.4473 0.000185 -0.0009 1.4465 3. B(C 3,C 2) 1.3690 0.002708 -0.0015 1.3675 4. B(C 4,C 3) 1.4473 -0.000089 -0.0009 1.4464 5. B(C 5,C 4) 1.3575 0.002268 -0.0011 1.3565 6. B(H 6,C 0) 1.1027 0.000255 -0.0001 1.1026 7. B(H 7,C 0) 1.1002 0.000215 -0.0002 1.1000 8. B(H 8,C 1) 1.1059 0.000350 -0.0003 1.1056 9. B(H 9,C 2) 1.1061 0.000125 -0.0001 1.1060 10. B(H 10,C 3) 1.1063 0.000372 -0.0002 1.1061 11. B(H 11,C 4) 1.1059 0.000360 -0.0002 1.1057 12. B(H 12,C 5) 1.1007 0.000365 -0.0005 1.1001 13. B(H 13,C 5) 1.1036 0.000494 -0.0007 1.1029 14. A(H 6,C 0,H 7) 118.27 0.001749 -0.69 117.59 15. A(C 1,C 0,H 6) 120.44 -0.001206 0.43 120.87 16. A(C 1,C 0,H 7) 121.28 -0.000544 0.26 121.54 17. A(C 2,C 1,H 8) 116.24 -0.000170 -0.05 116.19 18. A(C 0,C 1,H 8) 119.32 0.000618 -0.20 119.12 19. A(C 0,C 1,C 2) 124.45 -0.000448 0.25 124.70 20. A(C 3,C 2,H 9) 118.40 -0.000391 0.14 118.54 21. A(C 1,C 2,H 9) 116.95 -0.000239 -0.05 116.90 22. A(C 1,C 2,C 3) 124.65 0.000631 -0.09 124.55 23. A(C 2,C 3,C 4) 124.28 -0.000247 0.21 124.48 24. A(C 4,C 3,H 10) 116.82 -0.000357 -0.04 116.78 25. A(C 2,C 3,H 10) 118.90 0.000604 -0.17 118.73 26. A(C 5,C 4,H 11) 119.36 0.000741 -0.21 119.15 27. A(C 3,C 4,H 11) 116.24 -0.000216 -0.07 116.17 28. A(C 3,C 4,C 5) 124.40 -0.000524 0.29 124.69 29. A(H 12,C 5,H 13) 116.73 -0.000861 0.28 117.01 30. A(C 4,C 5,H 13) 120.95 -0.000390 0.10 121.06 31. A(C 4,C 5,H 12) 122.32 0.001250 -0.38 121.93 32. D(H 8,C 1,C 0,H 7) -0.01 -0.000000 0.00 -0.01 33. D(C 2,C 1,C 0,H 7) -180.00 0.000001 -0.00 -180.00 34. D(C 2,C 1,C 0,H 6) -0.00 0.000001 -0.00 -0.00 35. D(H 8,C 1,C 0,H 6) 179.99 0.000000 -0.00 179.99 36. D(C 3,C 2,C 1,H 8) 0.00 0.000001 -0.00 0.00 37. D(H 9,C 2,C 1,C 0) -0.01 0.000001 -0.00 -0.01 38. D(C 3,C 2,C 1,C 0) 180.00 -0.000000 -0.00 179.99 39. D(H 9,C 2,C 1,H 8) -180.00 0.000001 -0.01 -180.00 40. D(H 10,C 3,C 2,H 9) -180.00 0.000001 -0.00 -180.00 41. D(H 10,C 3,C 2,C 1) -0.00 0.000001 -0.00 -0.01 42. D(C 4,C 3,C 2,H 9) 0.01 0.000001 -0.00 0.01 43. D(C 4,C 3,C 2,C 1) -179.99 0.000002 -0.00 -180.00 44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 45. D(C 5,C 4,C 3,H 10) 0.02 0.000001 -0.00 0.02 46. D(C 5,C 4,C 3,C 2) -179.99 0.000000 -0.00 -179.99 47. D(H 11,C 4,C 3,H 10) -179.99 0.000001 -0.00 -179.99 48. D(H 13,C 5,C 4,H 11) -179.99 0.000000 -0.00 -179.99 49. D(H 13,C 5,C 4,C 3) 0.01 0.000001 -0.00 0.01 50. D(H 12,C 5,C 4,H 11) 0.01 -0.000000 0.00 0.01 51. D(H 12,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.625 %) Internal coordinates : 0.000 s ( 0.509 %) B/P matrices and projection : 0.000 s ( 9.562 %) Hessian update/contruction : 0.000 s ( 3.450 %) Making the step : 0.000 s ( 5.788 %) Converting the step to Cartesian: 0.000 s ( 0.695 %) Storing new data : 0.000 s ( 0.440 %) Checking convergence : 0.000 s ( 0.509 %) Final printing : 0.003 s (78.421 %) Total time : 0.004 s Time for energy+gradient : 3.647 s Time for complete geometry iter : 4.294 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.095727 0.112757 -0.337059 C 1.816550 0.493032 -0.580463 C 0.644656 -0.192594 -0.081630 C -0.643751 0.193435 -0.328758 C -1.814491 -0.493325 0.170901 C -3.094126 -0.114235 -0.071727 H 3.314561 -0.775064 0.279008 H 3.950050 0.673883 -0.743532 H 1.630423 1.388260 -1.202042 H 0.817183 -1.089909 0.541544 H -0.819945 1.090356 -0.951617 H -1.626603 -1.388293 0.792402 H -3.952573 -0.671320 0.332065 H -3.317661 0.773016 -0.687457 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.850076 0.213081 -0.636950 1 C 6.0000 0 12.011 3.432782 0.931696 -1.096916 2 C 6.0000 0 12.011 1.218224 -0.363950 -0.154258 3 C 6.0000 0 12.011 -1.216513 0.365539 -0.621262 4 C 6.0000 0 12.011 -3.428891 -0.932248 0.322956 5 C 6.0000 0 12.011 -5.847051 -0.215872 -0.135545 6 H 1.0000 0 1.008 6.263612 -1.464659 0.527249 7 H 1.0000 0 1.008 7.464513 1.273455 -1.405073 8 H 1.0000 0 1.008 3.081052 2.623431 -2.271531 9 H 1.0000 0 1.008 1.544253 -2.059629 1.023370 10 H 1.0000 0 1.008 -1.549471 2.060473 -1.798295 11 H 1.0000 0 1.008 -3.073834 -2.623493 1.497423 12 H 1.0000 0 1.008 -7.469280 -1.268612 0.627512 13 H 1.0000 0 1.008 -6.269471 1.460788 -1.299106 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.356520783243 0.00000000 0.00000000 C 2 1 0 1.446462171634 124.69642959 0.00000000 C 3 2 1 1.367510305234 124.55441732 179.99445455 C 4 3 2 1.446350242105 124.48267778 180.00215169 C 5 4 3 1.356482365923 124.68751178 180.00806878 H 1 2 3 1.102566782356 120.87391913 0.00000000 H 1 2 3 1.099977489905 121.53914366 179.99858038 H 2 1 3 1.105638419500 119.11752028 179.99254654 H 3 2 1 1.106021854631 116.90344714 0.00000000 H 4 3 2 1.106103325743 118.73382718 0.00000000 H 5 4 3 1.105682860797 116.16566349 0.00000000 H 6 5 4 1.100146815682 121.93334613 180.00256602 H 6 5 4 1.102862025621 121.05724600 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.563452775301 0.00000000 0.00000000 C 2 1 0 2.733417367466 124.69642959 0.00000000 C 3 2 1 2.584219962208 124.55441732 179.99445455 C 4 3 2 2.733205851309 124.48267778 180.00215169 C 5 4 3 2.563380177089 124.68751178 180.00806878 H 1 2 3 2.083549263012 120.87391913 0.00000000 H 1 2 3 2.078656209399 121.53914366 179.99858038 H 2 1 3 2.089353815997 119.11752028 179.99254654 H 3 2 1 2.090078403385 116.90344714 0.00000000 H 4 3 2 2.090232361474 118.73382718 0.00000000 H 5 4 3 2.089437797877 116.16566349 0.00000000 H 6 5 4 2.078976188745 121.93334613 180.00256602 H 6 5 4 2.084107191925 121.05724600 0.00000000 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 124 Number of shells ... 60 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 ... 382 # of shells in Aux-J ... 130 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 = 60 => 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 ... 1830 Shell pairs after pre-screening ... 1680 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4517 la=0 lb=0: 554 shell pairs la=1 lb=0: 628 shell pairs la=1 lb=1: 188 shell pairs la=2 lb=0: 184 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 18 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.57 MB left = 4090.43 MB needed = 0.24 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.355426756739 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.241e-03 Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 62274 Total number of batches ... 982 Average number of points per batch ... 63 Average number of grid points per atom ... 4448 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 16.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9085895795961676 0.00e+00 3.75e-04 2.56e-03 1.10e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -232.9086132721017464 -2.37e-05 1.43e-04 6.58e-04 1.26e-04 0.1 3 -232.9086139590587834 -6.87e-07 8.62e-05 4.85e-04 1.58e-04 0.0 4 -232.9086141133383023 -1.54e-07 6.86e-05 4.56e-04 1.38e-04 0.1 5 -232.9086144651263055 -3.52e-07 4.32e-05 2.99e-04 8.25e-05 0.1 6 -232.9086144664318851 -1.31e-09 3.53e-05 1.95e-04 9.57e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.90861455971131 Eh -6337.76561 eV Components: Nuclear Repulsion : 192.35542675673892 Eh 5234.25727 eV Electronic Energy : -425.26404131645023 Eh -11572.02287 eV One Electron Energy: -692.79284172292057 Eh -18851.85163 eV Two Electron Energy: 267.52880040647034 Eh 7279.82876 eV Virial components: Potential Energy : -463.02167451576997 Eh -12599.46031 eV Kinetic Energy : 230.11305995605863 Eh 6261.69470 eV Virial Ratio : 2.01214861339981 DFT components: N(Alpha) : 22.000011853797 electrons N(Beta) : 22.000011853797 electrons N(Total) : 44.000023707593 electrons E(X) : -33.601375086988 Eh E(C) : -1.417503641742 Eh E(XC) : -35.018878728730 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3056e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9470e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5260e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7599e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.5697e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.1519e-04 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 0.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 7.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.009769187 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.918383747183 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000297043 -0.000000364 -0.000004873 2 C : 0.000214113 0.000075175 -0.000056181 3 C : 0.000110552 -0.000030829 0.000019598 4 C : -0.000110721 0.000030911 -0.000019655 5 C : -0.000213655 -0.000075197 0.000056194 6 C : -0.000297132 0.000000317 0.000004904 7 H : 0.000069325 -0.000006161 0.000003106 8 H : 0.000057463 0.000007126 -0.000005967 9 H : 0.000053380 0.000029638 -0.000021612 10 H : 0.000025224 -0.000027223 0.000018557 11 H : -0.000025409 0.000027267 -0.000018587 12 H : -0.000053305 -0.000029678 0.000021642 13 H : -0.000057557 -0.000007172 0.000006001 14 H : -0.000069320 0.000006190 -0.000003128 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 ... 0.0005841042 RMS gradient ... 0.0000901292 MAX gradient ... 0.0002971325 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001547136 -0.000200043 0.000114119 2 C : -0.000623541 -0.000496960 0.000354891 3 C : 0.001305204 0.000413359 -0.000309395 4 C : -0.001144546 -0.000554860 0.000405131 5 C : 0.000935334 0.000671581 -0.000482561 6 C : -0.000671782 -0.000295358 0.000217539 7 H : -0.000530521 -0.000101001 0.000085123 8 H : -0.000240049 0.000215104 -0.000148134 9 H : -0.000272981 0.000049758 -0.000036406 10 H : 0.000096038 -0.000042677 0.000034361 11 H : -0.000375709 0.000048508 -0.000034102 12 H : 0.000358321 -0.000053042 0.000038162 13 H : -0.000296489 0.000285891 -0.000192276 14 H : -0.000086416 0.000059739 -0.000046451 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000887024 0.0000856890 0.0001434366 Norm of the Cartesian gradient ... 0.0031808071 RMS gradient ... 0.0004908092 MAX gradient ... 0.0015471363 ------- TIMINGS ------- Total SCF gradient time .... 0.353 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.010 sec ( 2.7%) RI-J Coulomb gradient .... 0.070 sec ( 19.9%) XC gradient .... 0.230 sec ( 65.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14 Number of internal coordinates .... 51 Current Energy .... -232.918383747 Eh Current gradient norm .... 0.003180807 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 .... 0.999949657 Lowest eigenvalues of augmented Hessian: -0.000020137 0.015739645 0.017167713 0.030052323 0.030627438 Length of the computed step .... 0.010034606 The final length of the internal step .... 0.010034606 Converting the step to Cartesian space: Initial RMS(Int)= 0.0014051259 Transforming coordinates: Iter 0: RMS(Cart)= 0.0024742862 RMS(Int)= 0.0014050539 done Storing new coordinates .... done The predicted energy change is .... -0.000010070 Previously predicted energy change .... -0.000039463 Actually observed energy change .... -0.000051117 Ratio of predicted to observed change .... 1.295305108 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000511172 0.0000050000 NO RMS gradient 0.0003542562 0.0001000000 NO MAX gradient 0.0012753402 0.0003000000 NO RMS step 0.0014051259 0.0020000000 YES MAX step 0.0054164075 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0013 Max(Angles) 0.31 Max(Dihed) 0.00 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) 1.3565 0.000769 -0.0009 1.3556 2. B(C 2,C 1) 1.4465 -0.000483 0.0005 1.4469 3. B(C 3,C 2) 1.3675 0.001275 -0.0013 1.3663 4. B(C 4,C 3) 1.4464 -0.000677 0.0007 1.4470 5. B(C 5,C 4) 1.3565 0.001016 -0.0009 1.3555 6. B(H 6,C 0) 1.1026 0.000026 -0.0000 1.1025 7. B(H 7,C 0) 1.1000 -0.000024 0.0000 1.1000 8. B(H 8,C 1) 1.1056 0.000105 -0.0002 1.1054 9. B(H 9,C 2) 1.1060 0.000069 -0.0001 1.1059 10. B(H 10,C 3) 1.1061 0.000119 -0.0002 1.1059 11. B(H 11,C 4) 1.1057 0.000124 -0.0002 1.1055 12. B(H 12,C 5) 1.1001 0.000014 -0.0001 1.1000 13. B(H 13,C 5) 1.1029 0.000094 -0.0003 1.1026 14. A(H 6,C 0,H 7) 117.59 0.000623 -0.31 117.28 15. A(C 1,C 0,H 6) 120.87 -0.000517 0.22 121.09 16. A(C 1,C 0,H 7) 121.54 -0.000106 0.09 121.63 17. A(C 2,C 1,H 8) 116.19 -0.000354 0.05 116.24 18. A(C 0,C 1,H 8) 119.12 0.000183 -0.09 119.03 19. A(C 0,C 1,C 2) 124.70 0.000171 0.03 124.73 20. A(C 3,C 2,H 9) 118.54 -0.000131 0.05 118.60 21. A(C 1,C 2,H 9) 116.90 -0.000309 0.04 116.94 22. A(C 1,C 2,C 3) 124.55 0.000440 -0.10 124.46 23. A(C 2,C 3,C 4) 124.48 0.000284 0.00 124.49 24. A(C 4,C 3,H 10) 116.78 -0.000518 0.09 116.87 25. A(C 2,C 3,H 10) 118.73 0.000235 -0.09 118.64 26. A(C 5,C 4,H 11) 119.15 0.000259 -0.11 119.04 27. A(C 3,C 4,H 11) 116.17 -0.000453 0.07 116.23 28. A(C 3,C 4,C 5) 124.69 0.000195 0.04 124.73 29. A(H 12,C 5,H 13) 117.01 -0.000364 0.15 117.16 30. A(C 4,C 5,H 13) 121.06 -0.000223 0.06 121.12 31. A(C 4,C 5,H 12) 121.93 0.000587 -0.21 121.72 32. D(H 8,C 1,C 0,H 7) -0.01 -0.000000 0.00 -0.01 33. D(C 2,C 1,C 0,H 7) 180.00 0.000000 -0.00 180.00 34. D(C 2,C 1,C 0,H 6) -0.00 0.000000 -0.00 -0.00 35. D(H 8,C 1,C 0,H 6) 179.99 0.000000 -0.00 179.99 36. D(C 3,C 2,C 1,H 8) 0.00 0.000000 -0.00 -0.00 37. D(H 9,C 2,C 1,C 0) -0.01 0.000000 -0.00 -0.01 38. D(C 3,C 2,C 1,C 0) 179.99 0.000000 -0.00 179.99 39. D(H 9,C 2,C 1,H 8) 180.00 0.000001 -0.00 179.99 40. D(H 10,C 3,C 2,H 9) -180.00 0.000000 -0.00 -180.00 41. D(H 10,C 3,C 2,C 1) -0.01 0.000001 -0.00 -0.01 42. D(C 4,C 3,C 2,H 9) 0.01 0.000001 -0.00 0.01 43. D(C 4,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00 44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 45. D(C 5,C 4,C 3,H 10) 0.02 0.000000 -0.00 0.01 46. D(C 5,C 4,C 3,C 2) -179.99 0.000000 -0.00 -179.99 47. D(H 11,C 4,C 3,H 10) -179.99 0.000000 -0.00 -179.99 48. D(H 13,C 5,C 4,H 11) -179.99 0.000000 -0.00 -179.99 49. D(H 13,C 5,C 4,C 3) 0.01 0.000000 -0.00 0.00 50. D(H 12,C 5,C 4,H 11) 0.01 0.000000 0.00 0.01 51. D(H 12,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.512 %) Internal coordinates : 0.000 s ( 0.512 %) B/P matrices and projection : 0.000 s (14.505 %) Hessian update/contruction : 0.000 s ( 4.611 %) Making the step : 0.002 s (70.221 %) Converting the step to Cartesian: 0.000 s ( 1.249 %) Storing new data : 0.000 s ( 0.865 %) Checking convergence : 0.000 s ( 0.993 %) Final printing : 0.000 s ( 6.500 %) Total time : 0.003 s Time for energy+gradient : 3.415 s Time for complete geometry iter : 3.974 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.094285 0.113562 -0.337587 C 1.815500 0.492458 -0.580057 C 0.643644 -0.193837 -0.080735 C -0.643027 0.193103 -0.328524 C -1.815382 -0.492773 0.170516 C -3.093869 -0.113313 -0.072369 H 3.318341 -0.773371 0.277838 H 3.949042 0.674287 -0.743823 H 1.629912 1.387566 -1.201626 H 0.815887 -1.091084 0.542394 H -0.816145 1.090246 -0.951574 H -1.630175 -1.387944 0.792154 H -3.950101 -0.672561 0.332867 H -3.317912 0.773662 -0.687841 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.847352 0.214601 -0.637946 1 C 6.0000 0 12.011 3.430798 0.930611 -1.096148 2 C 6.0000 0 12.011 1.216311 -0.366300 -0.152567 3 C 6.0000 0 12.011 -1.215145 0.364911 -0.620820 4 C 6.0000 0 12.011 -3.430575 -0.931206 0.322229 5 C 6.0000 0 12.011 -5.846564 -0.214131 -0.136758 6 H 1.0000 0 1.008 6.270756 -1.461458 0.525037 7 H 1.0000 0 1.008 7.462608 1.274217 -1.405622 8 H 1.0000 0 1.008 3.080087 2.622119 -2.270743 9 H 1.0000 0 1.008 1.541804 -2.061850 1.024976 10 H 1.0000 0 1.008 -1.542291 2.060267 -1.798214 11 H 1.0000 0 1.008 -3.080584 -2.622834 1.496955 12 H 1.0000 0 1.008 -7.464610 -1.270957 0.629027 13 H 1.0000 0 1.008 -6.269946 1.462009 -1.299831 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.355597894871 0.00000000 0.00000000 C 2 1 0 1.446917309075 124.72984283 0.00000000 C 3 2 1 1.366251962138 124.45813435 179.99325783 C 4 3 2 1.447025456667 124.48595329 180.00011242 C 5 4 3 1.355548190988 124.72557744 180.00745059 H 1 2 3 1.102541326918 121.09037599 0.00000000 H 1 2 3 1.100022441653 121.63302407 179.99770904 H 2 1 3 1.105444535539 119.02999719 179.99383192 H 3 2 1 1.105897452929 116.94475555 0.00000000 H 4 3 2 1.105906118232 118.64296175 0.00000000 H 5 4 3 1.105471542696 116.23262329 0.00000000 H 6 5 4 1.100049493860 121.72151951 180.00238509 H 6 5 4 1.102599495870 121.12116626 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.561708769026 0.00000000 0.00000000 C 2 1 0 2.734277452583 124.72984283 0.00000000 C 3 2 1 2.581842038374 124.45813435 179.99325783 C 4 3 2 2.734481821913 124.48595329 180.00011242 C 5 4 3 2.561614842300 124.72557744 180.00745059 H 1 2 3 2.083501159205 121.09037599 0.00000000 H 1 2 3 2.078741155892 121.63302407 179.99770904 H 2 1 3 2.088987428409 119.02999719 179.99383192 H 3 2 1 2.089843318238 116.94475555 0.00000000 H 4 3 2 2.089859693286 118.64296175 0.00000000 H 5 4 3 2.089038464539 116.23262329 0.00000000 H 6 5 4 2.078792277155 121.72151951 180.00238509 H 6 5 4 2.083611082594 121.12116626 0.00000000 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 14 Number of basis functions ... 124 Number of shells ... 60 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 ... 382 # of shells in Aux-J ... 130 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 = 60 => 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 ... 1830 Shell pairs after pre-screening ... 1680 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4517 la=0 lb=0: 554 shell pairs la=1 lb=0: 628 shell pairs la=1 lb=1: 188 shell pairs la=2 lb=0: 184 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 18 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.57 MB left = 4090.43 MB needed = 0.24 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.397599357611 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.238e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 62274 Total number of batches ... 980 Average number of points per batch ... 63 Average number of grid points per atom ... 4448 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 16.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.0 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 -232.9086204401525606 0.00e+00 1.80e-04 9.48e-04 8.76e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -232.9086250226135348 -4.58e-06 8.65e-05 5.35e-04 8.60e-05 0.1 3 -232.9086248090644631 2.14e-07 5.90e-05 4.52e-04 2.50e-04 0.1 4 -232.9086252644397064 -4.55e-07 5.65e-05 3.04e-04 1.37e-04 0.1 5 -232.9086252447538072 1.97e-08 2.91e-05 2.08e-04 1.05e-04 0.1 6 -232.9086254572421240 -2.12e-07 2.42e-05 1.08e-04 4.82e-05 0.1 7 -232.9086253937982747 6.34e-08 1.76e-05 8.53e-05 8.33e-05 0.1 8 -232.9086254768732260 -8.31e-08 4.42e-06 2.35e-05 6.72e-06 0.1 9 -232.9086254774427402 -5.70e-10 2.51e-06 1.54e-05 9.89e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.90862547815186 Eh -6337.76591 eV Components: Nuclear Repulsion : 192.39759935761060 Eh 5235.40484 eV Electronic Energy : -425.30622483576246 Eh -11573.17075 eV One Electron Energy: -692.87923796856569 Eh -18854.20259 eV Two Electron Energy: 267.57301313280323 Eh 7281.03185 eV Virial components: Potential Energy : -463.03043328670924 Eh -12599.69865 eV Kinetic Energy : 230.12180780855741 Eh 6261.93274 eV Virial Ratio : 2.01211018501955 DFT components: N(Alpha) : 22.000012366433 electrons N(Beta) : 22.000012366433 electrons N(Total) : 44.000024732865 electrons E(X) : -33.603262070428 Eh E(C) : -1.417604457593 Eh E(XC) : -35.020866528021 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.6951e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5372e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5106e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.8679e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.8891e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2395e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 7.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.009770506 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.918395983772 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.2 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000297367 -0.000000171 -0.000005012 2 C : 0.000213887 0.000075159 -0.000056168 3 C : 0.000110480 -0.000030987 0.000019710 4 C : -0.000110444 0.000030870 -0.000019629 5 C : -0.000213871 -0.000075154 0.000056166 6 C : -0.000297359 0.000000301 0.000004920 7 H : 0.000069341 -0.000006195 0.000003130 8 H : 0.000057490 0.000007165 -0.000005995 9 H : 0.000053394 0.000029586 -0.000021577 10 H : 0.000025179 -0.000027348 0.000018645 11 H : -0.000025225 0.000027285 -0.000018601 12 H : -0.000053385 -0.000029595 0.000021584 13 H : -0.000057506 -0.000007144 0.000005980 14 H : -0.000069348 0.000006228 -0.000003154 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 ... 0.0005843148 RMS gradient ... 0.0000901617 MAX gradient ... 0.0002973668 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000247289 0.000131589 -0.000095549 2 C : -0.000063540 -0.000431785 0.000300494 3 C : 0.000185135 0.000458622 -0.000321585 4 C : 0.000027464 -0.000490506 0.000340354 5 C : -0.000036532 0.000506088 -0.000350556 6 C : -0.000051249 -0.000254118 0.000177583 7 H : -0.000141140 0.000005856 0.000004318 8 H : -0.000072295 0.000002151 -0.000002516 9 H : -0.000092533 -0.000027174 0.000013455 10 H : 0.000032175 -0.000003831 0.000008547 11 H : -0.000138260 -0.000010630 0.000003098 12 H : 0.000123413 0.000024019 -0.000011687 13 H : -0.000041277 0.000106782 -0.000071502 14 H : 0.000021349 -0.000017064 0.000005545 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000902712 0.0000871258 0.0001455107 Norm of the Cartesian gradient ... 0.0012816661 RMS gradient ... 0.0001977654 MAX gradient ... 0.0005060877 ------- TIMINGS ------- Total SCF gradient time .... 0.327 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.014 sec ( 4.3%) RI-J Coulomb gradient .... 0.096 sec ( 29.4%) XC gradient .... 0.183 sec ( 56.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 27.8 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 .... 14 Number of internal coordinates .... 51 Current Energy .... -232.918395984 Eh Current gradient norm .... 0.001281666 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 .... 0.999994700 Lowest eigenvalues of augmented Hessian: -0.000002469 0.015739646 0.017167697 0.030052330 0.030627436 Length of the computed step .... 0.003255877 The final length of the internal step .... 0.003255877 Converting the step to Cartesian space: Initial RMS(Int)= 0.0004559139 Transforming coordinates: Iter 0: RMS(Cart)= 0.0006053073 RMS(Int)= 0.8798212155 done Storing new coordinates .... done The predicted energy change is .... -0.000001234 Previously predicted energy change .... -0.000010070 Actually observed energy change .... -0.000012237 Ratio of predicted to observed change .... 1.215212865 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000122366 0.0000050000 NO RMS gradient 0.0001147298 0.0001000000 NO MAX gradient 0.0003318957 0.0003000000 NO RMS step 0.0004559139 0.0020000000 YES MAX step 0.0010771635 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0005 Max(Angles) 0.06 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The step convergence is overachieved with reasonable convergence on the gradient Convergence will therefore be signaled now ***********************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) 1.3556 -0.000021 -0.0001 1.3555 2. B(C 2,C 1) 1.4469 -0.000332 0.0005 1.4474 3. B(C 3,C 2) 1.3663 0.000040 -0.0002 1.3660 4. B(C 4,C 3) 1.4470 -0.000278 0.0004 1.4475 5. B(C 5,C 4) 1.3555 0.000004 -0.0002 1.3554 6. B(H 6,C 0) 1.1025 -0.000028 0.0000 1.1026 7. B(H 7,C 0) 1.1000 -0.000056 0.0001 1.1001 8. B(H 8,C 1) 1.1054 -0.000016 -0.0000 1.1054 9. B(H 9,C 2) 1.1059 0.000013 -0.0000 1.1058 10. B(H 10,C 3) 1.1059 0.000012 -0.0001 1.1058 11. B(H 11,C 4) 1.1055 -0.000007 -0.0000 1.1054 12. B(H 12,C 5) 1.1000 -0.000050 0.0000 1.1001 13. B(H 13,C 5) 1.1026 -0.000018 -0.0000 1.1026 14. A(H 6,C 0,H 7) 117.28 0.000128 -0.06 117.22 15. A(C 1,C 0,H 6) 121.09 -0.000162 0.06 121.15 16. A(C 1,C 0,H 7) 121.63 0.000035 0.01 121.64 17. A(C 2,C 1,H 8) 116.24 -0.000204 0.05 116.29 18. A(C 0,C 1,H 8) 119.03 -0.000006 -0.01 119.02 19. A(C 0,C 1,C 2) 124.73 0.000210 -0.03 124.70 20. A(C 3,C 2,H 9) 118.60 -0.000053 0.01 118.61 21. A(C 1,C 2,H 9) 116.94 -0.000114 0.03 116.97 22. A(C 1,C 2,C 3) 124.46 0.000166 -0.04 124.42 23. A(C 2,C 3,C 4) 124.49 0.000249 -0.04 124.44 24. A(C 4,C 3,H 10) 116.87 -0.000268 0.06 116.93 25. A(C 2,C 3,H 10) 118.64 0.000018 -0.02 118.63 26. A(C 5,C 4,H 11) 119.04 0.000017 -0.02 119.02 27. A(C 3,C 4,H 11) 116.23 -0.000244 0.05 116.29 28. A(C 3,C 4,C 5) 124.73 0.000227 -0.04 124.69 29. A(H 12,C 5,H 13) 117.16 -0.000076 0.03 117.19 30. A(C 4,C 5,H 13) 121.12 -0.000116 0.03 121.15 31. A(C 4,C 5,H 12) 121.72 0.000192 -0.06 121.66 32. D(H 8,C 1,C 0,H 7) -0.01 -0.000000 0.00 -0.01 33. D(C 2,C 1,C 0,H 7) 180.00 -0.000000 0.00 180.00 34. D(C 2,C 1,C 0,H 6) -0.00 -0.000000 -0.00 -0.00 35. D(H 8,C 1,C 0,H 6) 179.99 -0.000000 0.00 179.99 36. D(C 3,C 2,C 1,H 8) -0.00 0.000000 -0.00 -0.00 37. D(H 9,C 2,C 1,C 0) -0.01 0.000000 -0.00 -0.01 38. D(C 3,C 2,C 1,C 0) 179.99 0.000000 -0.00 179.99 39. D(H 9,C 2,C 1,H 8) 179.99 0.000000 -0.00 179.99 40. D(H 10,C 3,C 2,H 9) -180.00 0.000000 -0.00 -180.00 41. D(H 10,C 3,C 2,C 1) -0.01 0.000000 -0.00 -0.01 42. D(C 4,C 3,C 2,H 9) 0.01 0.000000 -0.00 0.01 43. D(C 4,C 3,C 2,C 1) -180.00 0.000000 -0.00 -180.00 44. D(H 11,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 45. D(C 5,C 4,C 3,H 10) 0.01 -0.000000 -0.00 0.01 46. D(C 5,C 4,C 3,C 2) -179.99 -0.000000 0.00 -179.99 47. D(H 11,C 4,C 3,H 10) -179.99 0.000000 -0.00 -179.99 48. D(H 13,C 5,C 4,H 11) -179.99 0.000000 -0.00 -179.99 49. D(H 13,C 5,C 4,C 3) 0.00 0.000000 -0.00 0.00 50. D(H 12,C 5,C 4,H 11) 0.01 0.000000 -0.00 0.01 51. D(H 12,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 1.618 %) Internal coordinates : 0.000 s ( 1.618 %) B/P matrices and projection : 0.000 s (37.572 %) Hessian update/contruction : 0.000 s (13.526 %) Making the step : 0.000 s (24.393 %) Converting the step to Cartesian: 0.000 s ( 2.543 %) Storing new data : 0.000 s ( 1.965 %) Checking convergence : 0.000 s ( 2.659 %) Final printing : 0.000 s (13.988 %) Total time : 0.001 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 6 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.093801 0.113562 -0.337575 C 1.815285 0.492786 -0.580287 C 0.643270 -0.193961 -0.080644 C -0.642987 0.193396 -0.328726 C -1.815412 -0.493000 0.170674 C -3.093613 -0.113251 -0.072414 H 3.318540 -0.773270 0.277779 H 3.948921 0.674013 -0.743630 H 1.630294 1.387947 -1.201918 H 0.815268 -1.091196 0.542484 H -0.815273 1.090581 -0.951816 H -1.630900 -1.388234 0.792357 H -3.949371 -0.673050 0.333189 H -3.317822 0.773677 -0.687838 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.846436 0.214601 -0.637924 1 C 6.0000 0 12.011 3.430391 0.931230 -1.096584 2 C 6.0000 0 12.011 1.215604 -0.366532 -0.152396 3 C 6.0000 0 12.011 -1.215069 0.365465 -0.621202 4 C 6.0000 0 12.011 -3.430632 -0.931635 0.322527 5 C 6.0000 0 12.011 -5.846082 -0.214014 -0.136843 6 H 1.0000 0 1.008 6.271132 -1.461269 0.524927 7 H 1.0000 0 1.008 7.462379 1.273700 -1.405257 8 H 1.0000 0 1.008 3.080809 2.622840 -2.271295 9 H 1.0000 0 1.008 1.540634 -2.062061 1.025146 10 H 1.0000 0 1.008 -1.540642 2.060900 -1.798671 11 H 1.0000 0 1.008 -3.081954 -2.623382 1.497337 12 H 1.0000 0 1.008 -7.463229 -1.271881 0.629637 13 H 1.0000 0 1.008 -6.269776 1.462038 -1.299826 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.355479032894 0.00000000 0.00000000 C 2 1 0 1.447371001909 124.69577475 0.00000000 C 3 2 1 1.366032444158 124.41812710 179.99271235 C 4 3 2 1.447453173204 124.44134916 179.99977352 C 5 4 3 1.355396252714 124.68883433 180.00745967 H 1 2 3 1.102560812426 121.14643727 0.00000000 H 1 2 3 1.100098417366 121.63820165 179.99772100 H 2 1 3 1.105422811696 119.01878820 179.99395629 H 3 2 1 1.105849490068 116.97125237 0.00000000 H 4 3 2 1.105832678041 118.62584897 0.00000000 H 5 4 3 1.105431078795 116.28742389 0.00000000 H 6 5 4 1.100095505394 121.66104235 180.00213309 H 6 5 4 1.102569087285 121.14836794 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.561484152442 0.00000000 0.00000000 C 2 1 0 2.735134807788 124.69577475 0.00000000 C 3 2 1 2.581427209509 124.41812710 179.99271235 C 4 3 2 2.735290089030 124.44134916 179.99977352 C 5 4 3 2.561327720573 124.68883433 180.00745967 H 1 2 3 2.083537981479 121.14643727 0.00000000 H 1 2 3 2.078884729182 121.63820165 179.99772100 H 2 1 3 2.088946376295 119.01878820 179.99395629 H 3 2 1 2.089752681565 116.97125237 0.00000000 H 4 3 2 2.089720911437 118.62584897 0.00000000 H 5 4 3 2.088961998847 116.28742389 0.00000000 H 6 5 4 2.078879226352 121.66104235 180.00213309 H 6 5 4 2.083553618696 121.14836794 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 --------------------------------- 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 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 ************************************************************ * 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 ... 14 Number of basis functions ... 124 Number of shells ... 60 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 ... 382 # of shells in Aux-J ... 130 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 = 60 => 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 ... 1830 Shell pairs after pre-screening ... 1680 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4517 la=0 lb=0: 554 shell pairs la=1 lb=0: 628 shell pairs la=1 lb=1: 188 shell pairs la=2 lb=0: 184 shell pairs la=2 lb=1: 108 shell pairs la=2 lb=2: 18 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.57 MB left = 4090.43 MB needed = 0.24 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.398614511168 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.239e-03 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.000 sec Total time needed ... 0.002 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 ... 62274 Total number of batches ... 981 Average number of points per batch ... 63 Average number of grid points per atom ... 4448 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 16.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 382 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 44 Basis Dimension Dim .... 124 Nuclear Repulsion ENuc .... 192.3986145112 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 8.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -232.9086262635144919 0.00e+00 6.21e-05 2.43e-04 3.11e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -232.9086266158251703 -3.52e-07 2.49e-05 9.10e-05 3.23e-05 0.1 3 -232.9086266367854989 -2.10e-08 1.64e-05 9.76e-05 2.95e-05 0.1 4 -232.9086266290851484 7.70e-09 1.45e-05 5.24e-05 4.27e-05 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 4 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.90862664789043 Eh -6337.76594 eV Components: Nuclear Repulsion : 192.39861451116789 Eh 5235.43247 eV Electronic Energy : -425.30724115905832 Eh -11573.19840 eV One Electron Energy: -692.88220176464415 Eh -18854.28324 eV Two Electron Energy: 267.57496060558583 Eh 7281.08484 eV Virial components: Potential Energy : -463.03037978966142 Eh -12599.69719 eV Kinetic Energy : 230.12175314177102 Eh 6261.93125 eV Virial Ratio : 2.01211043053545 DFT components: N(Alpha) : 22.000012466128 electrons N(Beta) : 22.000012466128 electrons N(Total) : 44.000024932256 electrons E(X) : -33.603231868041 Eh E(C) : -1.417599543746 Eh E(XC) : -35.020831411787 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.7004e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.2425e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.4468e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0786e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.2734e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1260e-04 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.907583 -269.5990 1 2.0000 -9.907556 -269.5983 2 2.0000 -9.906872 -269.5797 3 2.0000 -9.906567 -269.5714 4 2.0000 -9.900937 -269.4182 5 2.0000 -9.900897 -269.4171 6 2.0000 -0.736136 -20.0313 7 2.0000 -0.697590 -18.9824 8 2.0000 -0.641628 -17.4596 9 2.0000 -0.554204 -15.0807 10 2.0000 -0.495759 -13.4903 11 2.0000 -0.489467 -13.3191 12 2.0000 -0.432432 -11.7671 13 2.0000 -0.408811 -11.1243 14 2.0000 -0.378935 -10.3113 15 2.0000 -0.356897 -9.7117 16 2.0000 -0.334138 -9.0924 17 2.0000 -0.315923 -8.5967 18 2.0000 -0.307717 -8.3734 19 2.0000 -0.303115 -8.2482 20 2.0000 -0.261461 -7.1147 21 2.0000 -0.192782 -5.2459 22 0.0000 -0.083964 -2.2848 23 0.0000 -0.001046 -0.0285 24 0.0000 0.041571 1.1312 25 0.0000 0.046874 1.2755 26 0.0000 0.064236 1.7479 27 0.0000 0.068634 1.8676 28 0.0000 0.081835 2.2268 29 0.0000 0.100770 2.7421 30 0.0000 0.124887 3.3984 31 0.0000 0.129559 3.5255 32 0.0000 0.146592 3.9890 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.049633 1 C : -0.013606 2 C : -0.004440 3 C : -0.004567 4 C : -0.013552 5 C : -0.049617 6 H : 0.029181 7 H : 0.036562 8 H : 0.004687 9 H : -0.002692 10 H : -0.002717 11 H : 0.004668 12 H : 0.036558 13 H : 0.029170 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.138372 s : 3.138372 pz : 0.974971 p : 2.888992 px : 0.967101 py : 0.946919 dz2 : 0.001459 d : 0.022269 dxz : 0.005492 dyz : 0.002201 dx2y2 : 0.006114 dxy : 0.007003 1 C s : 3.152543 s : 3.152543 pz : 0.954584 p : 2.828245 px : 0.938824 py : 0.934837 dz2 : 0.002750 d : 0.032818 dxz : 0.008437 dyz : 0.003433 dx2y2 : 0.008981 dxy : 0.009218 2 C s : 3.174666 s : 3.174666 pz : 0.955239 p : 2.798179 px : 0.916234 py : 0.926706 dz2 : 0.002691 d : 0.031596 dxz : 0.007949 dyz : 0.003482 dx2y2 : 0.008777 dxy : 0.008697 3 C s : 3.174779 s : 3.174779 pz : 0.955246 p : 2.798193 px : 0.916179 py : 0.926767 dz2 : 0.002690 d : 0.031595 dxz : 0.007950 dyz : 0.003480 dx2y2 : 0.008777 dxy : 0.008698 4 C s : 3.152528 s : 3.152528 pz : 0.954581 p : 2.828206 px : 0.938799 py : 0.934825 dz2 : 0.002750 d : 0.032818 dxz : 0.008435 dyz : 0.003435 dx2y2 : 0.008983 dxy : 0.009215 5 C s : 3.138374 s : 3.138374 pz : 0.974964 p : 2.888970 px : 0.967033 py : 0.946973 dz2 : 0.001460 d : 0.022272 dxz : 0.005490 dyz : 0.002203 dx2y2 : 0.006119 dxy : 0.007000 6 H s : 0.947670 s : 0.947670 pz : 0.007767 p : 0.023150 px : 0.004677 py : 0.010706 7 H s : 0.940255 s : 0.940255 pz : 0.006182 p : 0.023184 px : 0.009944 py : 0.007058 8 H s : 0.973064 s : 0.973064 pz : 0.007555 p : 0.022249 px : 0.003930 py : 0.010764 9 H s : 0.980302 s : 0.980302 pz : 0.007637 p : 0.022390 px : 0.003935 py : 0.010818 10 H s : 0.980327 s : 0.980327 pz : 0.007637 p : 0.022390 px : 0.003937 py : 0.010817 11 H s : 0.973083 s : 0.973083 pz : 0.007556 p : 0.022249 px : 0.003929 py : 0.010765 12 H s : 0.940259 s : 0.940259 pz : 0.006179 p : 0.023183 px : 0.009952 py : 0.007053 13 H s : 0.947680 s : 0.947680 pz : 0.007767 p : 0.023150 px : 0.004675 py : 0.010707 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.054380 1 C : -0.037035 2 C : -0.030866 3 C : -0.030811 4 C : -0.037054 5 C : -0.054314 6 H : 0.027295 7 H : 0.030304 8 H : 0.033348 9 H : 0.031302 10 H : 0.031286 11 H : 0.033339 12 H : 0.030299 13 H : 0.027287 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.901221 s : 2.901221 pz : 1.002307 p : 3.090841 px : 1.062558 py : 1.025976 dz2 : 0.004264 d : 0.062318 dxz : 0.013666 dyz : 0.006239 dx2y2 : 0.018556 dxy : 0.019593 1 C s : 2.878540 s : 2.878540 pz : 0.984228 p : 3.069669 px : 1.068610 py : 1.016830 dz2 : 0.007059 d : 0.088826 dxz : 0.020919 dyz : 0.008883 dx2y2 : 0.026191 dxy : 0.025774 2 C s : 2.879045 s : 2.879045 pz : 0.991184 p : 3.065927 px : 1.054777 py : 1.019966 dz2 : 0.006920 d : 0.085895 dxz : 0.019509 dyz : 0.009100 dx2y2 : 0.025914 dxy : 0.024451 3 C s : 2.879062 s : 2.879062 pz : 0.991155 p : 3.065859 px : 1.054751 py : 1.019953 dz2 : 0.006919 d : 0.085891 dxz : 0.019511 dyz : 0.009096 dx2y2 : 0.025914 dxy : 0.024451 4 C s : 2.878545 s : 2.878545 pz : 0.984239 p : 3.069686 px : 1.068604 py : 1.016843 dz2 : 0.007058 d : 0.088823 dxz : 0.020915 dyz : 0.008886 dx2y2 : 0.026195 dxy : 0.025770 5 C s : 2.901195 s : 2.901195 pz : 1.002271 p : 3.090789 px : 1.062544 py : 1.025974 dz2 : 0.004268 d : 0.062330 dxz : 0.013662 dyz : 0.006244 dx2y2 : 0.018569 dxy : 0.019586 6 H s : 0.905216 s : 0.905216 pz : 0.023403 p : 0.067490 px : 0.011558 py : 0.032529 7 H s : 0.901967 s : 0.901967 pz : 0.018315 p : 0.067729 px : 0.028535 py : 0.020879 8 H s : 0.902210 s : 0.902210 pz : 0.021835 p : 0.064442 px : 0.010999 py : 0.031609 9 H s : 0.903211 s : 0.903211 pz : 0.022471 p : 0.065487 px : 0.010846 py : 0.032170 10 H s : 0.903226 s : 0.903226 pz : 0.022470 p : 0.065488 px : 0.010848 py : 0.032170 11 H s : 0.902219 s : 0.902219 pz : 0.021836 p : 0.064442 px : 0.010995 py : 0.031611 12 H s : 0.901975 s : 0.901975 pz : 0.018303 p : 0.067726 px : 0.028562 py : 0.020860 13 H s : 0.905228 s : 0.905228 pz : 0.023402 p : 0.067485 px : 0.011552 py : 0.032530 ***************************** * 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 6.0496 6.0000 -0.0496 3.9104 3.9104 -0.0000 1 C 6.0136 6.0000 -0.0136 4.0153 4.0153 -0.0000 2 C 6.0044 6.0000 -0.0044 3.8819 3.8819 -0.0000 3 C 6.0046 6.0000 -0.0046 3.8821 3.8821 -0.0000 4 C 6.0136 6.0000 -0.0136 4.0153 4.0153 -0.0000 5 C 6.0496 6.0000 -0.0496 3.9105 3.9105 0.0000 6 H 0.9708 1.0000 0.0292 0.9830 0.9830 -0.0000 7 H 0.9634 1.0000 0.0366 0.9746 0.9746 -0.0000 8 H 0.9953 1.0000 0.0047 0.9852 0.9852 0.0000 9 H 1.0027 1.0000 -0.0027 0.9947 0.9947 0.0000 10 H 1.0027 1.0000 -0.0027 0.9947 0.9947 -0.0000 11 H 0.9953 1.0000 0.0047 0.9852 0.9852 0.0000 12 H 0.9634 1.0000 0.0366 0.9746 0.9746 -0.0000 13 H 0.9708 1.0000 0.0292 0.9830 0.9830 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8479 B( 0-C , 3-C ) : 0.1246 B( 0-C , 6-H ) : 0.9473 B( 0-C , 7-H ) : 0.9430 B( 1-C , 2-C ) : 1.1600 B( 1-C , 8-H ) : 0.9562 B( 2-C , 3-C ) : 1.6489 B( 2-C , 5-C ) : 0.1245 B( 2-C , 9-H ) : 0.9596 B( 3-C , 4-C ) : 1.1600 B( 3-C , 10-H ) : 0.9596 B( 4-C , 5-C ) : 1.8480 B( 4-C , 11-H ) : 0.9562 B( 5-C , 12-H ) : 0.9430 B( 5-C , 13-H ) : 0.9473 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.686 sec Sum of individual times .... 0.639 sec ( 93.2%) SCF preparation .... 0.403 sec ( 58.8%) Fock matrix formation .... 0.197 sec ( 28.7%) Startup .... 0.001 sec ( 0.6% of F) Split-RI-J .... 0.062 sec ( 31.5% of F) XC integration .... 0.157 sec ( 79.8% of F) Basis function eval. .... 0.044 sec ( 27.9% of XC) Density eval. .... 0.018 sec ( 11.6% of XC) XC-Functional eval. .... 0.010 sec ( 6.1% of XC) XC-Potential eval. .... 0.025 sec ( 16.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.003 sec ( 0.4%) Total Energy calculation .... 0.002 sec ( 0.3%) Population analysis .... 0.013 sec ( 2.0%) Orbital Transformation .... 0.003 sec ( 0.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.005 sec ( 0.7%) SOSCF solution .... 0.013 sec ( 1.9%) Finished LeanSCF after 0.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 7.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.009770870 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.918397518272 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 14 Number of basis functions ... 124 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 ... 0.000089 -0.000122 -0.387089 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 : -232.9086266478904292 Eh Basis : AO X Y Z Electronic contribution: 0.000191121 -0.000916274 0.000645573 Nuclear contribution : -0.000675052 0.000922470 -0.000643265 ----------------------------------------- Total Dipole Moment : -0.000483931 0.000006196 0.000002308 ----------------------------------------- Magnitude (a.u.) : 0.000483976 Magnitude (Debye) : 0.001230170 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.875768 0.043910 0.041813 Rotational constants in MHz : 26254.870716 1316.374636 1253.525022 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000481 -0.000057 0.000001 x,y,z [Debye]: 0.001221 -0.000146 0.000004 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 6.1 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. Extension of the D3 dispersion coefficient model J. Chem. Phys. 2017 147 , 034112 doi.org/10.1063/1.4993215 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. Extension and evaluation of the D4 London-dispersion model for periodic systems Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 doi.org/10.1039/D0CP00502A 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 25.226 sec (= 0.420 min) Startup calculation ... 5.960 sec (= 0.099 min) 23.6 % SCF iterations ... 12.891 sec (= 0.215 min) 51.1 % Property calculations ... 0.609 sec (= 0.010 min) 2.4 % SCF Gradient evaluation ... 5.742 sec (= 0.096 min) 22.8 % Geometry relaxation ... 0.025 sec (= 0.000 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 29 seconds 613 msec