***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 11:22:00 2026 * Host name: algochem-pc1 * Process ID: 13764 * Working dir.: /home/kilian/NMRProject/Butadien/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) 1.3414 0.746973 2. B(C 2,C 1) 1.4402 0.519538 3. B(C 3,C 2) 1.3244 0.795016 4. B(C 4,C 3) 1.4557 0.490851 5. B(C 5,C 4) 1.3341 0.767152 6. B(H 6,C 0) 1.0869 0.364194 7. B(H 7,C 0) 1.0809 0.372350 8. B(H 8,C 1) 1.0801 0.373410 9. B(H 9,C 2) 1.0831 0.369347 10. B(H 10,C 3) 1.0888 0.361694 11. B(H 11,C 4) 1.0961 0.352102 12. B(H 12,C 5) 1.0813 0.371821 13. B(H 13,C 5) 1.0931 0.356074 14. A(H 6,C 0,H 7) 115.8977 0.292894 15. A(C 1,C 0,H 6) 121.6716 0.364981 16. A(C 1,C 0,H 7) 122.4307 0.366368 17. A(C 2,C 1,H 8) 123.5042 0.344649 18. A(C 0,C 1,H 8) 116.0292 0.366546 19. A(C 0,C 1,C 2) 120.4666 0.434811 20. A(C 3,C 2,H 9) 117.9696 0.369794 21. A(C 1,C 2,H 9) 118.9900 0.344017 22. A(C 1,C 2,C 3) 123.0404 0.439724 23. A(C 2,C 3,C 4) 123.5408 0.435245 24. A(C 4,C 3,H 10) 116.0165 0.339569 25. A(C 2,C 3,H 10) 120.4427 0.368466 26. A(C 5,C 4,H 11) 115.2407 0.364537 27. A(C 3,C 4,H 11) 121.9896 0.338050 28. A(C 3,C 4,C 5) 122.7697 0.432460 29. A(H 12,C 5,H 13) 117.0495 0.291791 30. A(C 4,C 5,H 13) 119.7835 0.365238 31. A(C 4,C 5,H 12) 123.1670 0.367956 32. D(H 8,C 1,C 0,H 7) 0.0004 0.039761 33. D(C 2,C 1,C 0,H 7) -179.9993 0.039761 34. D(C 2,C 1,C 0,H 6) 0.0004 0.039761 35. D(H 8,C 1,C 0,H 6) -180.0000 0.039761 36. D(C 3,C 2,C 1,H 8) 0.0003 0.018407 37. D(H 9,C 2,C 1,C 0) -0.0001 0.018407 38. D(C 3,C 2,C 1,C 0) 179.9999 0.018407 39. D(H 9,C 2,C 1,H 8) -179.9997 0.018407 40. D(H 10,C 3,C 2,H 9) -0.0003 0.045612 41. D(H 10,C 3,C 2,C 1) 179.9997 0.045612 42. D(C 4,C 3,C 2,H 9) -180.0000 0.045612 43. D(C 4,C 3,C 2,C 1) 0.0000 0.045612 44. D(H 11,C 4,C 3,C 2) 0.0008 0.016406 45. D(C 5,C 4,C 3,H 10) 0.0008 0.016406 46. D(C 5,C 4,C 3,C 2) -179.9995 0.016406 47. D(H 11,C 4,C 3,H 10) -179.9989 0.016406 48. D(H 13,C 5,C 4,H 11) 179.9994 0.042158 49. D(H 13,C 5,C 4,C 3) -0.0003 0.042158 50. D(H 12,C 5,C 4,H 11) -0.0000 0.042158 51. D(H 12,C 5,C 4,C 3) -179.9997 0.042158 ----------------------------------------------------------------- Number of atoms .... 14 Number of degrees of freedom .... 51 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.714459 -0.241317 0.697450 C 1.392571 -0.312794 0.481094 C 0.737457 0.653063 -0.362812 C -0.563302 0.630699 -0.611006 C -1.469931 -0.366850 -0.061529 C -2.778381 -0.374819 -0.321890 H 3.324930 0.537839 0.248404 H 3.238282 -0.948875 1.324589 H 0.875030 -1.123638 0.972361 H 1.328358 1.437420 -0.819672 H -1.014840 1.382653 -1.256110 H -1.119970 -1.168266 0.599323 H -3.457550 -1.112525 0.082694 H -3.207113 0.391447 -0.972894 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.129584 -0.456023 1.317989 1 C 6.0000 0 12.011 2.631578 -0.591095 0.909136 2 C 6.0000 0 12.011 1.393592 1.234110 -0.685615 3 C 6.0000 0 12.011 -1.064487 1.191848 -1.154634 4 C 6.0000 0 12.011 -2.777767 -0.693246 -0.116273 5 C 6.0000 0 12.011 -5.250379 -0.708305 -0.608284 6 H 1.0000 0 1.008 6.283207 1.016368 0.469416 7 H 1.0000 0 1.008 6.119466 -1.793114 2.503110 8 H 1.0000 0 1.008 1.653567 -2.123368 1.837496 9 H 1.0000 0 1.008 2.510233 2.716330 -1.548956 10 H 1.0000 0 1.008 -1.917770 2.612836 -2.373704 11 H 1.0000 0 1.008 -2.116437 -2.207703 1.132556 12 H 1.0000 0 1.008 -6.533823 -2.102368 0.156269 13 H 1.0000 0 1.008 -6.060565 0.739728 -1.838503 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.341382408118 0.00000000 0.00000000 C 2 1 0 1.440219231326 120.46659285 0.00000000 C 3 2 1 1.324414733463 123.04037430 179.99990215 C 4 3 2 1.455680296140 123.54082789 0.00000000 C 5 4 3 1.334126215087 122.76965491 180.00045621 H 1 2 3 1.086922823522 121.67162181 0.00000000 H 1 2 3 1.080894159487 122.43067521 180.00071064 H 2 1 3 1.080120337882 116.02919211 179.99965453 H 3 2 1 1.083097851004 118.99002005 0.00000000 H 4 3 2 1.088797756416 120.44265115 179.99969329 H 5 4 3 1.096113895761 121.98963892 0.00000000 H 6 5 4 1.081281131831 123.16695769 180.00028751 H 6 5 4 1.093060345359 119.78354975 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.534845392203 0.00000000 0.00000000 C 2 1 0 2.721619920013 120.46659285 0.00000000 C 3 2 1 2.502781133975 123.04037430 179.99990215 C 4 3 2 2.750837098250 123.54082789 0.00000000 C 5 4 3 2.521133174599 122.76965491 180.00045621 H 1 2 3 2.053986465165 121.67162181 0.00000000 H 1 2 3 2.042593941186 122.43067521 180.00071064 H 2 1 3 2.041131630275 116.02919211 179.99965453 H 3 2 1 2.046758314637 118.99002005 0.00000000 H 4 3 2 2.057529574854 120.44265115 179.99969329 H 5 4 3 2.071355074574 121.98963892 0.00000000 H 6 5 4 2.043325212936 123.16695769 180.00028751 H 6 5 4 2.065584700578 119.78354975 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 ... 1714 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4623 la=0 lb=0: 563 shell pairs la=1 lb=0: 638 shell pairs la=1 lb=1: 195 shell pairs la=2 lb=0: 188 shell pairs la=2 lb=1: 110 shell pairs la=2 lb=2: 20 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.50 MB left = 4090.50 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= 199.222279757289 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 8.186e-04 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 ... 62200 Total number of batches ... 979 Average number of points per batch ... 63 Average number of grid points per atom ... 4443 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 .... 199.2222797573 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 = 43.995821605 EX = -32.983465161 EC = -1.407867604 EX+EC = -34.391332764 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 -232.7593575632915304 0.00e+00 1.04e-02 5.88e-02 1.27e-01 0.700 0.1 2 -232.8246574378450191 -6.53e-02 7.89e-03 3.67e-02 6.63e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -232.8507568643096874 -2.61e-02 3.15e-03 1.06e-02 2.41e-02 0.700 0.1 4 -232.8654684065014635 -1.47e-02 4.92e-03 1.69e-02 1.08e-02 0.000 0.1 5 -232.8973065301394740 -3.18e-02 1.06e-03 4.19e-03 4.59e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -232.8974947498664960 -1.88e-04 4.00e-04 1.56e-03 1.12e-03 0.1 *** Restarting incremental Fock matrix formation *** 7 -232.8975080354053375 -1.33e-05 2.71e-04 1.29e-03 3.22e-04 0.1 8 -232.8975012623031944 6.77e-06 1.56e-04 9.41e-04 9.45e-04 0.0 9 -232.8975097081154786 -8.45e-06 6.30e-05 2.73e-04 6.00e-05 0.0 10 -232.8975096042341306 1.04e-07 3.16e-05 1.97e-04 8.26e-05 0.0 11 -232.8975098204299456 -2.16e-07 1.69e-05 8.73e-05 2.37e-05 0.0 12 -232.8975097906259180 2.98e-08 1.16e-05 7.28e-05 6.26e-05 0.0 13 -232.8975098265660790 -3.59e-08 5.34e-06 2.95e-05 5.57e-06 0.0 14 -232.8975098234803909 3.09e-09 3.34e-06 2.00e-05 8.70e-06 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.89750982743453 Eh -6337.46343 eV Components: Nuclear Repulsion : 199.22227975728890 Eh 5421.11384 eV Electronic Energy : -432.11978958472343 Eh -11758.57727 eV One Electron Energy: -706.46904156996209 Eh -19223.99995 eV Two Electron Energy: 274.34925198523865 Eh 7465.42268 eV Virial components: Potential Energy : -463.43222341475786 Eh -12610.63191 eV Kinetic Energy : 230.53471358732332 Eh 6273.16848 eV Virial Ratio : 2.01024919936501 DFT components: N(Alpha) : 22.000004219832 electrons N(Beta) : 22.000004219832 electrons N(Total) : 44.000008439664 electrons E(X) : -33.701857797269 Eh E(C) : -1.424745110288 Eh E(XC) : -35.126602907557 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.0857e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.0002e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3383e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1238e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.6979e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3082e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.900748 -269.4130 1 2.0000 -9.900702 -269.4118 2 2.0000 -9.898195 -269.3436 3 2.0000 -9.897315 -269.3196 4 2.0000 -9.893211 -269.2079 5 2.0000 -9.892773 -269.1960 6 2.0000 -0.744677 -20.2637 7 2.0000 -0.697851 -18.9895 8 2.0000 -0.647698 -17.6248 9 2.0000 -0.545214 -14.8360 10 2.0000 -0.521799 -14.1989 11 2.0000 -0.471976 -12.8431 12 2.0000 -0.441322 -12.0090 13 2.0000 -0.416629 -11.3371 14 2.0000 -0.376710 -10.2508 15 2.0000 -0.347769 -9.4633 16 2.0000 -0.339203 -9.2302 17 2.0000 -0.325246 -8.8504 18 2.0000 -0.312475 -8.5029 19 2.0000 -0.294654 -8.0179 20 2.0000 -0.259625 -7.0648 21 2.0000 -0.194840 -5.3019 22 0.0000 -0.073274 -1.9939 23 0.0000 -0.011709 -0.3186 24 0.0000 0.040116 1.0916 25 0.0000 0.065175 1.7735 26 0.0000 0.066530 1.8104 27 0.0000 0.073027 1.9872 28 0.0000 0.097236 2.6459 29 0.0000 0.098566 2.6821 30 0.0000 0.125215 3.4073 31 0.0000 0.148276 4.0348 32 0.0000 0.182590 4.9685 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.038483 1 C : 0.000804 2 C : 0.020343 3 C : 0.007748 4 C : -0.015723 5 C : -0.038803 6 H : 0.020071 7 H : 0.021772 8 H : -0.000220 9 H : -0.012601 10 H : -0.011920 11 H : 0.003308 12 H : 0.023979 13 H : 0.019725 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.124096 s : 3.124096 pz : 0.967748 p : 2.890650 px : 0.979563 py : 0.943339 dz2 : 0.001561 d : 0.023738 dxz : 0.006693 dyz : 0.001782 dx2y2 : 0.004732 dxy : 0.008970 1 C s : 3.131517 s : 3.131517 pz : 0.948031 p : 2.833637 px : 0.962107 py : 0.923499 dz2 : 0.004128 d : 0.034042 dxz : 0.008436 dyz : 0.003777 dx2y2 : 0.007605 dxy : 0.010096 2 C s : 3.139232 s : 3.139232 pz : 0.945839 p : 2.806065 px : 0.959688 py : 0.900538 dz2 : 0.004172 d : 0.034359 dxz : 0.008691 dyz : 0.003602 dx2y2 : 0.007530 dxy : 0.010365 3 C s : 3.143783 s : 3.143783 pz : 0.944187 p : 2.814850 px : 0.956245 py : 0.914418 dz2 : 0.003045 d : 0.033619 dxz : 0.008584 dyz : 0.003653 dx2y2 : 0.007938 dxy : 0.010399 4 C s : 3.139407 s : 3.139407 pz : 0.950346 p : 2.842527 px : 0.960015 py : 0.932166 dz2 : 0.003065 d : 0.033790 dxz : 0.008318 dyz : 0.004058 dx2y2 : 0.008456 dxy : 0.009893 5 C s : 3.123249 s : 3.123249 pz : 0.971145 p : 2.891649 px : 0.980417 py : 0.940087 dz2 : 0.001672 d : 0.023905 dxz : 0.006505 dyz : 0.002008 dx2y2 : 0.005015 dxy : 0.008704 6 H s : 0.955956 s : 0.955956 pz : 0.006613 p : 0.023973 px : 0.007606 py : 0.009754 7 H s : 0.954023 s : 0.954023 pz : 0.008352 p : 0.024205 px : 0.006793 py : 0.009060 8 H s : 0.975985 s : 0.975985 pz : 0.006814 p : 0.024235 px : 0.007197 py : 0.010224 9 H s : 0.989140 s : 0.989140 pz : 0.006395 p : 0.023461 px : 0.007381 py : 0.009685 10 H s : 0.988844 s : 0.988844 pz : 0.008208 p : 0.023076 px : 0.005759 py : 0.009109 11 H s : 0.973218 s : 0.973218 pz : 0.008247 p : 0.023473 px : 0.005657 py : 0.009570 12 H s : 0.951862 s : 0.951862 pz : 0.006427 p : 0.024158 px : 0.008345 py : 0.009387 13 H s : 0.956547 s : 0.956547 pz : 0.008261 p : 0.023728 px : 0.006088 py : 0.009379 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.043192 1 C : -0.030659 2 C : -0.029195 3 C : -0.029882 4 C : -0.035310 5 C : -0.047603 6 H : 0.021833 7 H : 0.022541 8 H : 0.030154 9 H : 0.032146 10 H : 0.030922 11 H : 0.031218 12 H : 0.024282 13 H : 0.022745 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.887466 s : 2.887466 pz : 1.000229 p : 3.089299 px : 1.067354 py : 1.021716 dz2 : 0.004514 d : 0.066427 dxz : 0.017168 dyz : 0.005473 dx2y2 : 0.015098 dxy : 0.024173 1 C s : 2.864141 s : 2.864141 pz : 0.983004 p : 3.074653 px : 1.081274 py : 1.010374 dz2 : 0.010137 d : 0.091865 dxz : 0.021172 dyz : 0.010496 dx2y2 : 0.022958 dxy : 0.027102 2 C s : 2.856672 s : 2.856672 pz : 0.991625 p : 3.078277 px : 1.075362 py : 1.011290 dz2 : 0.010252 d : 0.094245 dxz : 0.022465 dyz : 0.009982 dx2y2 : 0.022581 dxy : 0.028965 3 C s : 2.861875 s : 2.861875 pz : 0.994205 p : 3.075836 px : 1.070732 py : 1.010900 dz2 : 0.007811 d : 0.092171 dxz : 0.022133 dyz : 0.009588 dx2y2 : 0.023149 dxy : 0.029490 4 C s : 2.870660 s : 2.870660 pz : 0.986823 p : 3.073877 px : 1.079244 py : 1.007810 dz2 : 0.007803 d : 0.090772 dxz : 0.021010 dyz : 0.010442 dx2y2 : 0.024409 dxy : 0.027108 5 C s : 2.887487 s : 2.887487 pz : 1.002420 p : 3.093129 px : 1.070266 py : 1.020443 dz2 : 0.004928 d : 0.066986 dxz : 0.016519 dyz : 0.006005 dx2y2 : 0.015830 dxy : 0.023705 6 H s : 0.908508 s : 0.908508 pz : 0.019676 p : 0.069659 px : 0.020658 py : 0.029325 7 H s : 0.906879 s : 0.906879 pz : 0.025075 p : 0.070580 px : 0.018481 py : 0.027024 8 H s : 0.899126 s : 0.899126 pz : 0.020067 p : 0.070720 px : 0.020203 py : 0.030450 9 H s : 0.899036 s : 0.899036 pz : 0.019300 p : 0.068818 px : 0.020455 py : 0.029063 10 H s : 0.901233 s : 0.901233 pz : 0.024285 p : 0.067845 px : 0.016166 py : 0.027394 11 H s : 0.900899 s : 0.900899 pz : 0.023902 p : 0.067883 px : 0.015375 py : 0.028605 12 H s : 0.905228 s : 0.905228 pz : 0.019152 p : 0.070490 px : 0.023204 py : 0.028134 13 H s : 0.908666 s : 0.908666 pz : 0.024841 p : 0.068589 px : 0.015520 py : 0.028227 ***************************** * 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 6.0385 6.0000 -0.0385 3.9413 3.9413 0.0000 1 C 5.9992 6.0000 0.0008 4.0147 4.0147 0.0000 2 C 5.9797 6.0000 0.0203 3.8835 3.8835 0.0000 3 C 5.9923 6.0000 0.0077 3.8924 3.8924 -0.0000 4 C 6.0157 6.0000 -0.0157 4.0312 4.0312 -0.0000 5 C 6.0388 6.0000 -0.0388 3.9345 3.9345 0.0000 6 H 0.9799 1.0000 0.0201 0.9819 0.9819 0.0000 7 H 0.9782 1.0000 0.0218 0.9726 0.9726 0.0000 8 H 1.0002 1.0000 -0.0002 0.9889 0.9889 0.0000 9 H 1.0126 1.0000 -0.0126 0.9859 0.9859 -0.0000 10 H 1.0119 1.0000 -0.0119 0.9851 0.9851 0.0000 11 H 0.9967 1.0000 0.0033 0.9865 0.9865 0.0000 12 H 0.9760 1.0000 0.0240 0.9726 0.9726 0.0000 13 H 0.9803 1.0000 0.0197 0.9826 0.9826 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8837 B( 0-C , 3-C ) : 0.1240 B( 0-C , 6-H ) : 0.9521 B( 0-C , 7-H ) : 0.9425 B( 1-C , 2-C ) : 1.1249 B( 1-C , 8-H ) : 0.9558 B( 2-C , 3-C ) : 1.6894 B( 2-C , 5-C ) : 0.1154 B( 2-C , 9-H ) : 0.9643 B( 3-C , 4-C ) : 1.1254 B( 3-C , 10-H ) : 0.9606 B( 4-C , 5-C ) : 1.8970 B( 4-C , 11-H ) : 0.9508 B( 5-C , 12-H ) : 0.9418 B( 5-C , 13-H ) : 0.9475 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 1 sec Total time .... 1.176 sec Sum of individual times .... 1.119 sec ( 95.1%) SCF preparation .... 0.412 sec ( 35.0%) Fock matrix formation .... 0.601 sec ( 51.1%) Startup .... 0.002 sec ( 0.3% of F) Split-RI-J .... 0.161 sec ( 26.8% of F) XC integration .... 0.430 sec ( 71.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.129 sec ( 30.0% of XC) Density eval. .... 0.059 sec ( 13.7% of XC) XC-Functional eval. .... 0.028 sec ( 6.6% of XC) XC-Potential eval. .... 0.080 sec ( 18.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.013 sec ( 1.1%) Total Energy calculation .... 0.008 sec ( 0.7%) Population analysis .... 0.006 sec ( 0.5%) Orbital Transformation .... 0.007 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.035 sec ( 3.0%) SOSCF solution .... 0.036 sec ( 3.1%) Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 7.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.010379941 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.907889768930 ------------------------- -------------------- ************************************************************ * 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 : 0.000331690 -0.000055198 0.000108096 2 C : 0.000232769 -0.000053710 0.000086875 3 C : 0.000137967 0.000138719 -0.000073990 4 C : -0.000104621 0.000135413 -0.000120914 5 C : -0.000247317 -0.000063418 -0.000003658 6 C : -0.000346524 -0.000071362 -0.000018000 7 H : 0.000066552 -0.000008386 0.000019710 8 H : 0.000058249 -0.000021373 0.000027576 9 H : 0.000075387 -0.000031839 0.000038763 10 H : 0.000030859 0.000051451 -0.000031576 11 H : -0.000019792 0.000050477 -0.000041165 12 H : -0.000083359 -0.000034985 0.000008780 13 H : -0.000062864 -0.000023922 0.000004810 14 H : -0.000068995 -0.000011868 -0.000005307 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 ... 0.0007157994 RMS gradient ... 0.0001104503 MAX gradient ... 0.0003465242 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.007873285 -0.000216091 -0.001444927 2 C : -0.018377407 -0.010743674 0.004160273 3 C : -0.020794499 0.007544799 -0.009776468 4 C : 0.040550425 0.013075965 -0.001374606 5 C : -0.005270529 -0.001819624 0.000263728 6 C : 0.012964258 -0.008072920 0.008567065 7 H : -0.005360256 -0.008208103 0.004950810 8 H : -0.005824001 0.009788332 -0.008386157 9 H : 0.013284706 0.007856429 -0.003067714 10 H : -0.011592153 -0.007723261 0.003314288 11 H : 0.004201138 -0.006589057 0.005709107 12 H : -0.008177774 0.000019672 -0.001673012 13 H : 0.007442005 0.009340352 -0.005356067 14 H : 0.004827371 -0.004252820 0.004113682 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000427595 0.0000506286 0.0000790247 Norm of the Cartesian gradient ... 0.0666390952 RMS gradient ... 0.0102826356 MAX gradient ... 0.0405504247 ------- TIMINGS ------- Total SCF gradient time .... 0.286 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.011 sec ( 3.9%) RI-J Coulomb gradient .... 0.072 sec ( 25.3%) XC gradient .... 0.167 sec ( 58.6%) 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 .... -232.907889769 Eh Current gradient norm .... 0.066639095 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 .... 0.988412253 Lowest eigenvalues of augmented Hessian: -0.012123523 0.016405935 0.018407214 0.028287327 0.028454558 Length of the computed step .... 0.153572903 The final length of the internal step .... 0.153572903 Converting the step to Cartesian space: Initial RMS(Int)= 0.0215045077 Transforming coordinates: Iter 0: RMS(Cart)= 0.0893908289 RMS(Int)= 2.1552006561 Iter 5: RMS(Cart)= 0.0000000033 RMS(Int)= 0.0000000022 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0117424510 0.0001000000 NO MAX gradient 0.0574765694 0.0003000000 NO RMS step 0.0215045077 0.0020000000 NO MAX step 0.0712102370 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0377 Max(Angles) 2.59 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) 1.3414 -0.019496 0.0136 1.3550 2. B(C 2,C 1) 1.4402 -0.012178 0.0121 1.4523 3. B(C 3,C 2) 1.3244 -0.057477 0.0377 1.3621 4. B(C 4,C 3) 1.4557 -0.001833 0.0019 1.4576 5. B(C 5,C 4) 1.3341 -0.026159 0.0178 1.3519 6. B(H 6,C 0) 1.0869 -0.010941 0.0154 1.1023 7. B(H 7,C 0) 1.0809 -0.014094 0.0194 1.1003 8. B(H 8,C 1) 1.0801 -0.013658 0.0187 1.0989 9. B(H 9,C 2) 1.0831 -0.013315 0.0185 1.1016 10. B(H 10,C 3) 1.0888 -0.009675 0.0137 1.1025 11. B(H 11,C 4) 1.0961 -0.003635 0.0053 1.1014 12. B(H 12,C 5) 1.0813 -0.013052 0.0180 1.0993 13. B(H 13,C 5) 1.0931 -0.007323 0.0105 1.1036 14. A(H 6,C 0,H 7) 115.90 -0.001459 0.25 116.15 15. A(C 1,C 0,H 6) 121.67 0.000529 -0.10 121.57 16. A(C 1,C 0,H 7) 122.43 0.000930 -0.16 122.27 17. A(C 2,C 1,H 8) 123.50 0.013270 -2.00 121.51 18. A(C 0,C 1,H 8) 116.03 -0.002680 0.53 116.56 19. A(C 0,C 1,C 2) 120.47 -0.010590 1.46 121.93 20. A(C 3,C 2,H 9) 117.97 0.004146 -0.41 117.55 21. A(C 1,C 2,H 9) 118.99 0.014919 -2.18 116.81 22. A(C 1,C 2,C 3) 123.04 -0.019065 2.59 125.63 23. A(C 2,C 3,C 4) 123.54 -0.017139 2.34 125.88 24. A(C 4,C 3,H 10) 116.02 0.008788 -1.25 114.77 25. A(C 2,C 3,H 10) 120.44 0.008350 -1.09 119.35 26. A(C 5,C 4,H 11) 115.24 -0.006272 1.01 116.26 27. A(C 3,C 4,H 11) 121.99 0.009295 -1.46 120.53 28. A(C 3,C 4,C 5) 122.77 -0.003023 0.44 123.21 29. A(H 12,C 5,H 13) 117.05 0.000810 -0.14 116.91 30. A(C 4,C 5,H 13) 119.78 -0.003651 0.56 120.35 31. A(C 4,C 5,H 12) 123.17 0.002841 -0.42 122.75 32. D(H 8,C 1,C 0,H 7) 0.00 0.000002 -0.00 -0.00 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 0.000001 -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 -0.000005 0.01 0.01 37. D(H 9,C 2,C 1,C 0) -0.00 0.000000 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 -0.000002 0.00 -180.00 40. D(H 10,C 3,C 2,H 9) -0.00 -0.000006 0.01 0.01 41. D(H 10,C 3,C 2,C 1) 180.00 -0.000003 0.00 180.00 42. D(C 4,C 3,C 2,H 9) -180.00 -0.000007 0.01 -179.99 43. D(C 4,C 3,C 2,C 1) 0.00 -0.000004 0.00 0.00 44. D(H 11,C 4,C 3,C 2) 0.00 0.000003 -0.01 -0.00 45. D(C 5,C 4,C 3,H 10) 0.00 0.000003 -0.01 -0.00 46. D(C 5,C 4,C 3,C 2) -180.00 0.000004 -0.01 -180.01 47. D(H 11,C 4,C 3,H 10) -180.00 0.000002 -0.00 -180.00 48. D(H 13,C 5,C 4,H 11) 180.00 -0.000002 0.00 180.00 49. D(H 13,C 5,C 4,C 3) -0.00 -0.000003 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 0.000000 -0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.516 %) Internal coordinates : 0.000 s ( 0.330 %) B/P matrices and projection : 0.000 s ( 7.208 %) Hessian update/contruction : 0.000 s ( 2.416 %) Making the step : 0.000 s ( 4.667 %) Converting the step to Cartesian: 0.000 s ( 0.888 %) Storing new data : 0.000 s ( 0.454 %) Checking convergence : 0.000 s ( 0.413 %) Final printing : 0.004 s (83.106 %) Total time : 0.005 s Time for energy+gradient : 4.218 s Time for complete geometry iter : 4.892 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.804914 -0.220711 0.700773 C 1.468385 -0.318201 0.500431 C 0.746770 0.622451 -0.338461 C -0.591423 0.595754 -0.591117 C -1.540431 -0.378681 -0.067206 C -2.861329 -0.354034 -0.353958 H 3.401729 0.579621 0.233476 H 3.357205 -0.930136 1.335072 H 0.954951 -1.147759 1.006126 H 1.338126 1.424444 -0.808099 H -1.033110 1.364405 -1.246543 H -1.201222 -1.188588 0.597668 H -3.570412 -1.092976 0.045495 H -3.274155 0.428448 -1.013653 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.300520 -0.417083 1.324268 1 C 6.0000 0 12.011 2.774845 -0.601312 0.945678 2 C 6.0000 0 12.011 1.411192 1.176261 -0.639599 3 C 6.0000 0 12.011 -1.117628 1.125813 -1.117050 4 C 6.0000 0 12.011 -2.910993 -0.715603 -0.127001 5 C 6.0000 0 12.011 -5.407128 -0.669027 -0.668885 6 H 1.0000 0 1.008 6.428336 1.095324 0.441205 7 H 1.0000 0 1.008 6.344198 -1.757702 2.522920 8 H 1.0000 0 1.008 1.804597 -2.168950 1.901302 9 H 1.0000 0 1.008 2.528691 2.691809 -1.527086 10 H 1.0000 0 1.008 -1.952295 2.578352 -2.355625 11 H 1.0000 0 1.008 -2.269980 -2.246107 1.129430 12 H 1.0000 0 1.008 -6.747100 -2.065425 0.085973 13 H 1.0000 0 1.008 -6.187256 0.809649 -1.915527 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.354973223297 0.00000000 0.00000000 C 2 1 0 1.452340318343 121.93139110 0.00000000 C 3 2 1 1.362097567893 125.63300543 180.00429491 C 4 3 2 1.457608905890 125.87910899 0.00000000 C 5 4 3 1.351889770164 123.21059407 179.99340291 H 1 2 3 1.102308694257 121.57484241 0.00000000 H 1 2 3 1.100293143582 122.27358781 180.00104656 H 2 1 3 1.098866519607 116.56113688 179.99689743 H 3 2 1 1.101569026079 116.81217180 0.00000000 H 4 3 2 1.102494238305 119.35391600 180.00178570 H 5 4 3 1.101394979194 120.53404264 0.00000000 H 6 5 4 1.099270645123 122.74681939 180.00028134 H 6 5 4 1.103585357342 120.34617993 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.560528310827 0.00000000 0.00000000 C 2 1 0 2.744525454921 121.93139110 0.00000000 C 3 2 1 2.573991370998 125.63300543 180.00429491 C 4 3 2 2.754481642497 125.87910899 0.00000000 C 5 4 3 2.554701428860 123.21059407 179.99340291 H 1 2 3 2.083061547187 121.57484241 0.00000000 H 1 2 3 2.079252708401 122.27358781 180.00104656 H 2 1 3 2.076556779793 116.56113688 179.99689743 H 3 2 1 2.081663776900 116.81217180 0.00000000 H 4 3 2 2.083412174623 119.35391600 180.00178570 H 5 4 3 2.081334875953 120.53404264 0.00000000 H 6 5 4 2.077320466341 122.74681939 180.00028134 H 6 5 4 2.085474090783 120.34617993 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 ... 1709 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4581 la=0 lb=0: 563 shell pairs la=1 lb=0: 634 shell pairs la=1 lb=1: 194 shell pairs la=2 lb=0: 188 shell pairs la=2 lb=1: 110 shell pairs la=2 lb=2: 20 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.61 MB left = 4090.39 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= 195.607470235634 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.767e-04 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 ... 62243 Total number of batches ... 979 Average number of points per batch ... 63 Average number of grid points per atom ... 4446 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 -232.9025359611803196 0.00e+00 1.87e-03 1.44e-02 1.15e-02 0.700 0.1 2 -232.9032092681268296 -6.73e-04 1.61e-03 1.21e-02 8.79e-03 0.700 0.1 ***Turning on AO-DIIS*** 3 -232.9036831685854168 -4.74e-04 1.18e-03 8.66e-03 6.31e-03 0.700 0.1 4 -232.9040078445064523 -3.25e-04 2.84e-03 2.09e-02 4.46e-03 0.000 0.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -232.9047629934062229 -7.55e-04 1.23e-04 7.22e-04 5.84e-04 0.1 *** Restarting incremental Fock matrix formation *** 6 -232.9047651836762043 -2.19e-06 7.54e-05 5.32e-04 1.11e-04 0.1 7 -232.9047650886244583 9.51e-08 4.72e-05 2.69e-04 1.08e-04 0.0 8 -232.9047655228616236 -4.34e-07 3.50e-05 2.31e-04 7.83e-05 0.0 9 -232.9047653851318387 1.38e-07 2.26e-05 1.53e-04 1.00e-04 0.0 10 -232.9047655724569950 -1.87e-07 9.40e-06 5.54e-05 1.33e-05 0.0 11 -232.9047655676652084 4.79e-09 5.73e-06 3.69e-05 1.49e-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 : -232.90476557607604 Eh -6337.66087 eV Components: Nuclear Repulsion : 195.60747023563408 Eh 5322.74987 eV Electronic Energy : -428.51223581171013 Eh -11660.41074 eV One Electron Energy: -699.31082296787667 Eh -19029.21492 eV Two Electron Energy: 270.79858715616655 Eh 7368.80418 eV Virial components: Potential Energy : -463.04547973566196 Eh -12600.10808 eV Kinetic Energy : 230.14071415958591 Eh 6262.44721 eV Virial Ratio : 2.01201026696464 DFT components: N(Alpha) : 22.000012436162 electrons N(Beta) : 22.000012436162 electrons N(Total) : 44.000024872324 electrons E(X) : -33.610586352861 Eh E(C) : -1.418759782707 Eh E(XC) : -35.029346135568 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.7918e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.6916e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.7277e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 5.8389e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4915e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2003e-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 -0.010151797 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.914917373413 ------------------------- -------------------- ************************************************************ * 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 : 0.000312930 -0.000050268 0.000100667 2 C : 0.000239984 -0.000053825 0.000088418 3 C : 0.000133825 0.000134303 -0.000071596 4 C : -0.000103594 0.000130130 -0.000116836 5 C : -0.000253929 -0.000063559 -0.000004903 6 C : -0.000325477 -0.000064909 -0.000018447 7 H : 0.000065621 -0.000006960 0.000018478 8 H : 0.000055596 -0.000019460 0.000025632 9 H : 0.000074187 -0.000033859 0.000039999 10 H : 0.000028721 0.000049478 -0.000030559 11 H : -0.000018328 0.000047801 -0.000038903 12 H : -0.000082106 -0.000036451 0.000010114 13 H : -0.000059994 -0.000022073 0.000004039 14 H : -0.000067436 -0.000010347 -0.000006103 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 ... 0.0006947626 RMS gradient ... 0.0001072042 MAX gradient ... 0.0003254767 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.003508341 0.000318315 -0.000947488 2 C : -0.010167833 -0.005317363 0.001863224 3 C : 0.001079228 0.004026197 -0.002738329 4 C : 0.008719983 0.006873705 -0.003286541 5 C : 0.001064528 -0.001266684 0.001161378 6 C : 0.003835348 -0.003766439 0.003546544 7 H : 0.000478020 -0.000679417 0.000595059 8 H : 0.000864715 0.000761730 -0.000384344 9 H : 0.005944025 -0.000001945 0.001201997 10 H : -0.002289585 -0.000057573 -0.000436549 11 H : -0.001240729 -0.001241910 0.000656104 12 H : -0.005203668 -0.000864744 -0.000423634 13 H : -0.000510676 0.000837326 -0.000719033 14 H : 0.000934987 0.000378801 -0.000088388 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000693457 0.0000773727 0.0001099140 Norm of the Cartesian gradient ... 0.0207777214 RMS gradient ... 0.0032060720 MAX gradient ... 0.0101678334 ------- TIMINGS ------- Total SCF gradient time .... 0.353 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.018 sec ( 5.2%) RI-J Coulomb gradient .... 0.098 sec ( 27.9%) XC gradient .... 0.195 sec ( 55.4%) 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 .... -232.914917373 Eh Current gradient norm .... 0.020777721 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 .... 0.998123961 Lowest eigenvalues of augmented Hessian: -0.001140175 0.016405936 0.018407219 0.028287335 0.028454558 Length of the computed step .... 0.061340544 The final length of the internal step .... 0.061340544 Converting the step to Cartesian space: Initial RMS(Int)= 0.0085893941 Transforming coordinates: Iter 0: RMS(Cart)= 0.0187114277 RMS(Int)= 2.1550747746 done Storing new coordinates .... done The predicted energy change is .... -0.000572233 Previously predicted energy change .... -0.006204726 Actually observed energy change .... -0.007027604 Ratio of predicted to observed change .... 1.132621269 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0070276045 0.0000050000 NO RMS gradient 0.0026725595 0.0001000000 NO MAX gradient 0.0085879908 0.0003000000 NO RMS step 0.0085893941 0.0020000000 NO MAX step 0.0302753059 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0080 Max(Angles) 1.73 Max(Dihed) 0.02 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3550 -0.002217 0.0026 1.3575 2. B(C 2,C 1) 1.4523 0.001363 -0.0011 1.4512 3. B(C 3,C 2) 1.3621 -0.007642 0.0080 1.3701 4. B(C 4,C 3) 1.4576 0.004294 -0.0056 1.4520 5. B(C 5,C 4) 1.3519 -0.004788 0.0049 1.3568 6. B(H 6,C 0) 1.1023 -0.000489 0.0015 1.1039 7. B(H 7,C 0) 1.1003 -0.000277 0.0013 1.1016 8. B(H 8,C 1) 1.0989 -0.002221 0.0047 1.1035 9. B(H 9,C 2) 1.1016 -0.001085 0.0027 1.1043 10. B(H 10,C 3) 1.1025 -0.000759 0.0020 1.1045 11. B(H 11,C 4) 1.1014 -0.001224 0.0025 1.1039 12. B(H 12,C 5) 1.0993 -0.000497 0.0017 1.1009 13. B(H 13,C 5) 1.1036 -0.000026 0.0005 1.1041 14. A(H 6,C 0,H 7) 116.15 -0.001443 0.33 116.48 15. A(C 1,C 0,H 6) 121.57 0.000433 -0.11 121.47 16. A(C 1,C 0,H 7) 122.27 0.001010 -0.22 122.05 17. A(C 2,C 1,H 8) 121.51 0.008588 -1.73 119.77 18. A(C 0,C 1,H 8) 116.56 -0.003127 0.71 117.27 19. A(C 0,C 1,C 2) 121.93 -0.005461 1.02 122.95 20. A(C 3,C 2,H 9) 117.55 0.000040 0.04 117.59 21. A(C 1,C 2,H 9) 116.81 0.004332 -0.91 115.90 22. A(C 1,C 2,C 3) 125.63 -0.004372 0.87 126.50 23. A(C 2,C 3,C 4) 125.88 -0.003467 0.69 126.57 24. A(C 4,C 3,H 10) 114.77 -0.000049 -0.01 114.76 25. A(C 2,C 3,H 10) 119.35 0.003517 -0.68 118.67 26. A(C 5,C 4,H 11) 116.26 -0.004674 0.99 117.24 27. A(C 3,C 4,H 11) 120.53 0.006044 -1.27 119.27 28. A(C 3,C 4,C 5) 123.21 -0.001369 0.28 123.49 29. A(H 12,C 5,H 13) 116.91 -0.000066 0.01 116.91 30. A(C 4,C 5,H 13) 120.35 -0.002181 0.44 120.79 31. A(C 4,C 5,H 12) 122.75 0.002247 -0.45 122.30 32. D(H 8,C 1,C 0,H 7) -0.00 -0.000001 0.00 0.00 33. D(C 2,C 1,C 0,H 7) -180.00 0.000005 -0.01 -180.01 34. D(C 2,C 1,C 0,H 6) -0.00 0.000003 -0.01 -0.01 35. D(H 8,C 1,C 0,H 6) 180.00 -0.000004 0.01 180.01 36. D(C 3,C 2,C 1,H 8) 0.01 0.000004 -0.01 -0.01 37. D(H 9,C 2,C 1,C 0) 0.00 0.000001 -0.01 -0.00 38. D(C 3,C 2,C 1,C 0) -180.00 -0.000003 0.00 -179.99 39. D(H 9,C 2,C 1,H 8) -180.00 0.000008 -0.02 -180.02 40. D(H 10,C 3,C 2,H 9) 0.01 -0.000002 0.00 0.01 41. D(H 10,C 3,C 2,C 1) -180.00 0.000002 -0.01 -180.00 42. D(C 4,C 3,C 2,H 9) -179.99 -0.000003 0.01 -179.99 43. D(C 4,C 3,C 2,C 1) 0.00 0.000001 -0.00 0.00 44. D(H 11,C 4,C 3,C 2) -0.00 -0.000001 0.00 -0.00 45. D(C 5,C 4,C 3,H 10) -0.00 0.000001 -0.00 -0.01 46. D(C 5,C 4,C 3,C 2) 179.99 0.000002 -0.00 179.99 47. D(H 11,C 4,C 3,H 10) 180.00 -0.000003 0.01 180.00 48. D(H 13,C 5,C 4,H 11) -180.00 0.000001 -0.00 -180.00 49. D(H 13,C 5,C 4,C 3) 0.00 -0.000003 0.01 0.01 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 -0.000003 0.01 -179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.301 %) Internal coordinates : 0.000 s ( 0.241 %) B/P matrices and projection : 0.001 s (23.441 %) Hessian update/contruction : 0.000 s ( 2.446 %) Making the step : 0.000 s ( 3.890 %) Converting the step to Cartesian: 0.000 s ( 0.501 %) Storing new data : 0.000 s ( 0.341 %) Checking convergence : 0.000 s ( 0.341 %) Final printing : 0.003 s (68.478 %) Total time : 0.005 s Time for energy+gradient : 4.110 s Time for complete geometry iter : 4.760 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.827419 -0.217045 0.702606 C 1.488382 -0.314024 0.501319 C 0.746160 0.613587 -0.332134 C -0.600197 0.584483 -0.584667 C -1.556343 -0.379509 -0.069964 C -2.881054 -0.349019 -0.361658 H 3.423960 0.584872 0.234025 H 3.376126 -0.929686 1.338738 H 0.960224 -1.142631 1.003586 H 1.337708 1.418188 -0.803451 H -1.032807 1.359060 -1.242467 H -1.203922 -1.186614 0.595557 H -3.589038 -1.090370 0.039854 H -3.296617 0.432745 -1.021342 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.343047 -0.410156 1.327732 1 C 6.0000 0 12.011 2.812634 -0.593419 0.947356 2 C 6.0000 0 12.011 1.410038 1.159512 -0.627642 3 C 6.0000 0 12.011 -1.134209 1.104513 -1.104860 4 C 6.0000 0 12.011 -2.941062 -0.717168 -0.132213 5 C 6.0000 0 12.011 -5.444404 -0.659551 -0.683435 6 H 1.0000 0 1.008 6.470347 1.105248 0.442243 7 H 1.0000 0 1.008 6.379953 -1.756852 2.529848 8 H 1.0000 0 1.008 1.814560 -2.159260 1.896503 9 H 1.0000 0 1.008 2.527901 2.679987 -1.518303 10 H 1.0000 0 1.008 -1.951722 2.568251 -2.347923 11 H 1.0000 0 1.008 -2.275082 -2.242376 1.125440 12 H 1.0000 0 1.008 -6.782299 -2.060500 0.075312 13 H 1.0000 0 1.008 -6.229703 0.817769 -1.930056 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.357549845109 0.00000000 0.00000000 C 2 1 0 1.451206233460 122.95429986 0.00000000 C 3 2 1 1.370145382546 126.50174780 180.00709058 C 4 3 2 1.452037940308 126.57128402 0.00000000 C 5 4 3 1.356788758771 123.48999603 179.98871962 H 1 2 3 1.103857337588 121.46659376 0.00000000 H 1 2 3 1.101635258848 122.05266325 179.98988455 H 2 1 3 1.103545546886 117.27287455 180.01315085 H 3 2 1 1.104287547990 115.90483993 0.00000000 H 4 3 2 1.104455440083 118.67042659 179.99671930 H 5 4 3 1.103873972706 119.26752000 0.00000000 H 6 5 4 1.100932676368 122.29871879 180.00626577 H 6 5 4 1.104096479129 120.78702523 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.565397420403 0.00000000 0.00000000 C 2 1 0 2.742382345080 122.95429986 0.00000000 C 3 2 1 2.589199536669 126.50174780 180.00709058 C 4 3 2 2.743954043244 126.57128402 0.00000000 C 5 4 3 2.563959175660 123.48999603 179.98871962 H 1 2 3 2.085988058962 121.46659376 0.00000000 H 1 2 3 2.081788938695 122.05266325 179.98988455 H 2 1 3 2.085398859923 117.27287455 180.01315085 H 3 2 1 2.086801038800 115.90483993 0.00000000 H 4 3 2 2.087118308877 118.67042659 179.99671930 H 5 4 3 2.086019494779 119.26752000 0.00000000 H 6 5 4 2.080461250220 122.29871879 180.00626577 H 6 5 4 2.086439970980 120.78702523 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 ... 1702 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4559 la=0 lb=0: 559 shell pairs la=1 lb=0: 634 shell pairs la=1 lb=1: 191 shell pairs la=2 lb=0: 188 shell pairs la=2 lb=1: 110 shell pairs la=2 lb=2: 20 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.60 MB left = 4090.40 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= 194.992274328354 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.006e-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 ... 62246 Total number of batches ... 979 Average number of points per batch ... 63 Average number of grid points per atom ... 4446 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 -232.9054164556507374 0.00e+00 1.41e-03 7.96e-03 5.80e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -232.9055615674916737 -1.45e-04 5.14e-04 2.36e-03 6.07e-04 0.0 3 -232.9055619766483289 -4.09e-07 3.22e-04 1.67e-03 7.76e-04 0.0 4 -232.9055712452698970 -9.27e-06 2.62e-04 1.15e-03 5.05e-04 0.0 5 -232.9055723592416314 -1.11e-06 1.19e-04 9.42e-04 3.25e-04 0.0 6 -232.9055739457819243 -1.59e-06 1.30e-04 6.01e-04 2.31e-04 0.0 7 -232.9055741913316808 -2.46e-07 6.65e-05 4.35e-04 1.81e-04 0.0 8 -232.9055747103015790 -5.19e-07 7.19e-05 3.09e-04 1.18e-04 0.0 9 -232.9055746609745086 4.93e-08 4.31e-05 3.31e-04 1.11e-04 0.0 10 -232.9055749262942356 -2.65e-07 4.09e-05 1.55e-04 5.10e-05 0.0 11 -232.9055749574829690 -3.12e-08 1.83e-05 7.99e-05 3.85e-05 0.0 12 -232.9055750017173239 -4.42e-08 9.99e-06 3.47e-05 1.17e-05 0.0 13 -232.9055750058692809 -4.15e-09 4.96e-06 1.75e-05 5.59e-06 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.90557500756282 Eh -6337.68290 eV Components: Nuclear Repulsion : 194.99227432835383 Eh 5306.00954 eV Electronic Energy : -427.89784933591665 Eh -11643.69243 eV One Electron Energy: -698.08118087990556 Eh -18995.75466 eV Two Electron Energy: 270.18333154398891 Eh 7352.06222 eV Virial components: Potential Energy : -462.99143175780836 Eh -12598.63736 eV Kinetic Energy : 230.08585675024554 Eh 6260.95446 eV Virial Ratio : 2.01225506989931 DFT components: N(Alpha) : 22.000018121960 electrons N(Beta) : 22.000018121960 electrons N(Total) : 44.000036243921 electrons E(X) : -33.598094579926 Eh E(C) : -1.417927959677 Eh E(XC) : -35.016022539603 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.1520e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7464e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.9568e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0392e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.5927e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1614e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 1.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 7.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.010107477 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.915682484957 ------------------------- -------------------- ************************************************************ * 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 : 0.000309361 -0.000049250 0.000099197 2 C : 0.000241022 -0.000053236 0.000088195 3 C : 0.000131538 0.000132546 -0.000070770 4 C : -0.000102672 0.000127768 -0.000114913 5 C : -0.000254280 -0.000063643 -0.000004925 6 C : -0.000321499 -0.000063506 -0.000018662 7 H : 0.000065515 -0.000006709 0.000018268 8 H : 0.000055178 -0.000019035 0.000025237 9 H : 0.000073998 -0.000033184 0.000039466 10 H : 0.000028303 0.000048856 -0.000030183 11 H : -0.000018007 0.000047174 -0.000038376 12 H : -0.000081567 -0.000036143 0.000009991 13 H : -0.000059643 -0.000021703 0.000003840 14 H : -0.000067247 -0.000009935 -0.000006366 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 ... 0.0006890823 RMS gradient ... 0.0001063277 MAX gradient ... 0.0003214990 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000671466 0.000044169 -0.000168515 2 C : -0.005939533 -0.001514501 -0.000098333 3 C : 0.003220501 0.001502030 -0.000450562 4 C : 0.000944844 0.002713176 -0.001805144 5 C : 0.003248227 0.000701953 0.000142322 6 C : -0.000107652 -0.001757426 0.001271224 7 H : 0.000895597 0.000150858 0.000071340 8 H : 0.001138002 -0.000064067 0.000282137 9 H : 0.002591032 -0.001174938 0.001398226 10 H : -0.000245210 0.000448752 -0.000386395 11 H : -0.001733412 -0.000498838 0.000007940 12 H : -0.002443839 -0.001066599 0.000295840 13 H : -0.000963841 0.000004008 -0.000196772 14 H : 0.000066749 0.000511424 -0.000363309 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001062287 0.0001130104 0.0001505250 Norm of the Cartesian gradient ... 0.0101326902 RMS gradient ... 0.0015635080 MAX gradient ... 0.0059395327 ------- TIMINGS ------- Total SCF gradient time .... 0.271 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.010 sec ( 3.8%) RI-J Coulomb gradient .... 0.075 sec ( 27.6%) XC gradient .... 0.155 sec ( 57.0%) 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 .... -232.915682485 Eh Current gradient norm .... 0.010132690 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 .... 0.998953558 Lowest eigenvalues of augmented Hessian: -0.000364432 0.016405941 0.018407225 0.028287423 0.028454587 Length of the computed step .... 0.045783981 The final length of the internal step .... 0.045783981 Converting the step to Cartesian space: Initial RMS(Int)= 0.0064110397 Transforming coordinates: Iter 0: RMS(Cart)= 0.0091299624 RMS(Int)= 0.8798376850 done Storing new coordinates .... done The predicted energy change is .... -0.000182598 Previously predicted energy change .... -0.000572233 Actually observed energy change .... -0.000765112 Ratio of predicted to observed change .... 1.337063812 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007651115 0.0000050000 NO RMS gradient 0.0011876920 0.0001000000 NO MAX gradient 0.0045236225 0.0003000000 NO RMS step 0.0064110397 0.0020000000 NO MAX step 0.0253603782 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0035 Max(Angles) 1.45 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) 1.3575 0.001379 -0.0005 1.3570 2. B(C 2,C 1) 1.4512 0.001482 -0.0020 1.4492 3. B(C 3,C 2) 1.3701 0.001078 0.0018 1.3719 4. B(C 4,C 3) 1.4520 0.001596 -0.0035 1.4486 5. B(C 5,C 4) 1.3568 0.000802 0.0007 1.3575 6. B(H 6,C 0) 1.1039 0.000560 -0.0004 1.1035 7. B(H 7,C 0) 1.1016 0.000774 -0.0007 1.1010 8. B(H 8,C 1) 1.1035 0.000280 0.0009 1.1045 9. B(H 9,C 2) 1.1043 0.000360 0.0004 1.1047 10. B(H 10,C 3) 1.1045 0.000325 0.0001 1.1046 11. B(H 11,C 4) 1.1039 0.000176 0.0002 1.1041 12. B(H 12,C 5) 1.1009 0.000543 -0.0002 1.1007 13. B(H 13,C 5) 1.1041 0.000557 -0.0008 1.1033 14. A(H 6,C 0,H 7) 116.48 -0.001112 0.37 116.85 15. A(C 1,C 0,H 6) 121.47 0.000387 -0.13 121.33 16. A(C 1,C 0,H 7) 122.05 0.000724 -0.24 121.82 17. A(C 2,C 1,H 8) 119.77 0.004524 -1.45 118.32 18. A(C 0,C 1,H 8) 117.27 -0.002060 0.68 117.96 19. A(C 0,C 1,C 2) 122.95 -0.002464 0.77 123.72 20. A(C 3,C 2,H 9) 117.59 -0.000087 0.03 117.62 21. A(C 1,C 2,H 9) 115.90 0.001014 -0.47 115.43 22. A(C 1,C 2,C 3) 126.50 -0.000927 0.45 126.95 23. A(C 2,C 3,C 4) 126.57 -0.000699 0.35 126.92 24. A(C 4,C 3,H 10) 114.76 -0.001500 0.33 115.09 25. A(C 2,C 3,H 10) 118.67 0.002198 -0.68 117.99 26. A(C 5,C 4,H 11) 117.24 -0.002399 0.81 118.05 27. A(C 3,C 4,H 11) 119.27 0.003187 -1.06 118.21 28. A(C 3,C 4,C 5) 123.49 -0.000788 0.25 123.74 29. A(H 12,C 5,H 13) 116.91 -0.000359 0.09 117.01 30. A(C 4,C 5,H 13) 120.79 -0.000993 0.33 121.11 31. A(C 4,C 5,H 12) 122.30 0.001352 -0.42 121.88 32. D(H 8,C 1,C 0,H 7) 0.00 0.000001 -0.00 0.00 33. D(C 2,C 1,C 0,H 7) 179.99 0.000000 -0.00 179.99 34. D(C 2,C 1,C 0,H 6) -0.01 0.000001 -0.00 -0.01 35. D(H 8,C 1,C 0,H 6) -179.99 0.000002 -0.00 -180.00 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 -0.01 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) 179.98 0.000000 -0.00 179.98 40. D(H 10,C 3,C 2,H 9) 0.01 0.000001 -0.00 0.01 41. D(H 10,C 3,C 2,C 1) 180.00 0.000002 -0.00 179.99 42. D(C 4,C 3,C 2,H 9) -179.99 -0.000000 0.00 -179.98 43. D(C 4,C 3,C 2,C 1) 0.00 0.000001 -0.00 0.00 44. D(H 11,C 4,C 3,C 2) -0.00 0.000002 -0.01 -0.01 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 0.000001 -0.01 179.98 47. D(H 11,C 4,C 3,H 10) -180.00 0.000001 -0.00 -180.00 48. D(H 13,C 5,C 4,H 11) 180.00 -0.000001 0.00 180.00 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) -0.00 -0.000001 0.00 -0.00 51. D(H 12,C 5,C 4,C 3) -179.99 -0.000001 0.00 -179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.272 %) Internal coordinates : 0.000 s ( 0.293 %) B/P matrices and projection : 0.001 s (29.056 %) Hessian update/contruction : 0.000 s ( 3.161 %) Making the step : 0.000 s ( 4.270 %) Converting the step to Cartesian: 0.000 s ( 0.691 %) Storing new data : 0.000 s ( 0.481 %) Checking convergence : 0.000 s ( 0.461 %) Final printing : 0.003 s (61.273 %) Total time : 0.005 s Time for energy+gradient : 3.688 s Time for complete geometry iter : 4.328 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.835322 -0.217014 0.704219 C 1.496968 -0.309370 0.499671 C 0.744508 0.610207 -0.330015 C -0.603765 0.579451 -0.581749 C -1.562528 -0.379122 -0.071588 C -2.887876 -0.348252 -0.363569 H 3.433346 0.583857 0.236607 H 3.375886 -0.933625 1.341688 H 0.953069 -1.133080 0.995169 H 1.335393 1.415503 -0.801917 H -1.026002 1.358800 -1.240901 H -1.195794 -1.181008 0.592871 H -3.589935 -1.092950 0.041634 H -3.308591 0.430639 -1.022118 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.357981 -0.410097 1.330781 1 C 6.0000 0 12.011 2.828860 -0.584624 0.944241 2 C 6.0000 0 12.011 1.406916 1.153124 -0.623639 3 C 6.0000 0 12.011 -1.140950 1.095004 -1.099347 4 C 6.0000 0 12.011 -2.952749 -0.716436 -0.135282 5 C 6.0000 0 12.011 -5.457295 -0.658101 -0.687045 6 H 1.0000 0 1.008 6.488083 1.103329 0.447122 7 H 1.0000 0 1.008 6.379500 -1.764295 2.535423 8 H 1.0000 0 1.008 1.801040 -2.141211 1.880597 9 H 1.0000 0 1.008 2.523526 2.674914 -1.515404 10 H 1.0000 0 1.008 -1.938863 2.567759 -2.344963 11 H 1.0000 0 1.008 -2.259723 -2.231781 1.120364 12 H 1.0000 0 1.008 -6.783994 -2.065376 0.078677 13 H 1.0000 0 1.008 -6.252331 0.813790 -1.931522 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.357040918023 0.00000000 0.00000000 C 2 1 0 1.449205710582 123.72331565 0.00000000 C 3 2 1 1.371916533796 126.94867287 180.00620499 C 4 3 2 1.448569149774 126.91824425 0.00000000 C 5 4 3 1.357480917023 123.73848194 179.98269685 H 1 2 3 1.103488619382 121.33199337 0.00000000 H 1 2 3 1.100957706711 121.81717590 179.98849390 H 2 1 3 1.104464825020 117.95690116 180.01283842 H 3 2 1 1.104689249698 115.42985046 0.00000000 H 4 3 2 1.104603526726 117.99159018 179.99223051 H 5 4 3 1.104092657247 118.21059288 0.00000000 H 6 5 4 1.100749804904 121.87993423 180.00850373 H 6 5 4 1.103340121004 121.11235675 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.564435687589 0.00000000 0.00000000 C 2 1 0 2.738601904714 123.72331565 0.00000000 C 3 2 1 2.592546527473 126.94867287 180.00620499 C 4 3 2 2.737398979119 126.91824425 0.00000000 C 5 4 3 2.565267165198 123.73848194 179.98269685 H 1 2 3 2.085291282532 121.33199337 0.00000000 H 1 2 3 2.080508550713 121.81717590 179.98849390 H 2 1 3 2.087136043838 117.95690116 180.01283842 H 3 2 1 2.087560145017 115.42985046 0.00000000 H 4 3 2 2.087398152075 117.99159018 179.99223051 H 5 4 3 2.086432748669 118.21059288 0.00000000 H 6 5 4 2.080115673236 121.87993423 180.00850373 H 6 5 4 2.085010661265 121.11235675 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 ... 1703 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4563 la=0 lb=0: 559 shell pairs la=1 lb=0: 634 shell pairs la=1 lb=1: 192 shell pairs la=2 lb=0: 188 shell pairs la=2 lb=1: 110 shell pairs la=2 lb=2: 20 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.60 MB left = 4090.40 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= 194.903074683826 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.012e-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 ... 62247 Total number of batches ... 979 Average number of points per batch ... 63 Average number of grid points per atom ... 4446 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 -232.9057399189445903 0.00e+00 8.66e-04 3.28e-03 2.86e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -232.9058026596743218 -6.27e-05 3.08e-04 1.33e-03 3.19e-04 0.1 3 -232.9058025757416601 8.39e-08 1.98e-04 8.91e-04 5.46e-04 0.0 4 -232.9058059664247651 -3.39e-06 1.63e-04 5.72e-04 2.85e-04 0.0 5 -232.9058064699077875 -5.03e-07 7.28e-05 5.12e-04 1.85e-04 0.0 6 -232.9058068604657876 -3.91e-07 8.08e-05 2.75e-04 1.36e-04 0.0 7 -232.9058070689206090 -2.08e-07 4.03e-05 2.42e-04 9.42e-05 0.1 8 -232.9058070870841277 -1.82e-08 4.44e-05 1.74e-04 9.22e-05 0.1 9 -232.9058071913999868 -1.04e-07 2.60e-05 1.62e-04 4.88e-05 0.1 10 -232.9058071762813995 1.51e-08 2.45e-05 8.62e-05 4.99e-05 0.1 11 -232.9058072464673899 -7.02e-08 7.21e-06 2.59e-05 5.76e-06 0.1 12 -232.9058072477145913 -1.25e-09 2.33e-06 1.31e-05 6.03e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.90580724810971 Eh -6337.68922 eV Components: Nuclear Repulsion : 194.90307468382557 Eh 5303.58229 eV Electronic Energy : -427.80888193193528 Eh -11641.27151 eV One Electron Energy: -697.89511319946064 Eh -18990.69150 eV Two Electron Energy: 270.08623126752536 Eh 7349.41999 eV Virial components: Potential Energy : -462.99465155083385 Eh -12598.72498 eV Kinetic Energy : 230.08884430272414 Eh 6261.03576 eV Virial Ratio : 2.01224293578388 DFT components: N(Alpha) : 22.000022419979 electrons N(Beta) : 22.000022419979 electrons N(Total) : 44.000044839957 electrons E(X) : -33.599105275478 Eh E(C) : -1.417966259999 Eh E(XC) : -35.017071535477 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.2472e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3141e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3297e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7255e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.0297e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.9724e-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: 7.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.010096431 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.915903678911 ------------------------- -------------------- ************************************************************ * 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 : 0.000308504 -0.000049166 0.000098967 2 C : 0.000241223 -0.000052671 0.000087829 3 C : 0.000130110 0.000131691 -0.000070434 4 C : -0.000101859 0.000126452 -0.000113790 5 C : -0.000254045 -0.000063835 -0.000004750 6 C : -0.000320712 -0.000063397 -0.000018574 7 H : 0.000065499 -0.000006726 0.000018278 8 H : 0.000055092 -0.000018927 0.000025142 9 H : 0.000073936 -0.000032224 0.000038751 10 H : 0.000028146 0.000048641 -0.000030056 11 H : -0.000017742 0.000047235 -0.000038368 12 H : -0.000081292 -0.000035653 0.000009678 13 H : -0.000059591 -0.000021597 0.000003776 14 H : -0.000067269 -0.000009823 -0.000006449 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 ... 0.0006869603 RMS gradient ... 0.0001060003 MAX gradient ... 0.0003207116 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000252548 -0.000139128 0.000156137 2 C : -0.002038136 0.000663930 -0.000910253 3 C : 0.002215569 -0.000282389 0.000651736 4 C : -0.001687084 0.000044966 -0.000380812 5 C : 0.002639238 0.001136697 -0.000304309 6 C : -0.001132389 -0.000346462 0.000027026 7 H : 0.000541831 0.000129453 0.000013012 8 H : 0.000599402 -0.000067514 0.000175694 9 H : 0.000599998 -0.000699059 0.000650070 10 H : 0.000483255 0.000153769 -0.000018678 11 H : -0.001151244 -0.000253010 -0.000054075 12 H : -0.000606395 -0.000422791 0.000198966 13 H : -0.000528697 -0.000067998 -0.000053971 14 H : -0.000187897 0.000149535 -0.000150544 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001457329 0.0001494915 0.0001946501 Norm of the Cartesian gradient ... 0.0053170022 RMS gradient ... 0.0008204313 MAX gradient ... 0.0026392382 ------- TIMINGS ------- Total SCF gradient time .... 0.292 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.014 sec ( 4.7%) RI-J Coulomb gradient .... 0.096 sec ( 33.0%) XC gradient .... 0.150 sec ( 51.4%) 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 .... -232.915903679 Eh Current gradient norm .... 0.005317002 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 .... 0.999848302 Lowest eigenvalues of augmented Hessian: -0.000060313 0.016405876 0.018407273 0.028287414 0.028454583 Length of the computed step .... 0.017420276 The final length of the internal step .... 0.017420276 Converting the step to Cartesian space: Initial RMS(Int)= 0.0024393265 Transforming coordinates: Iter 0: RMS(Cart)= 0.0058740098 RMS(Int)= 1.2442371573 done Storing new coordinates .... done The predicted energy change is .... -0.000030166 Previously predicted energy change .... -0.000182598 Actually observed energy change .... -0.000221194 Ratio of predicted to observed change .... 1.211372039 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002211940 0.0000050000 NO RMS gradient 0.0006674550 0.0001000000 NO MAX gradient 0.0027350155 0.0003000000 NO RMS step 0.0024393265 0.0020000000 NO MAX step 0.0089200883 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0013 Max(Angles) 0.51 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) 1.3570 0.001419 -0.0011 1.3560 2. B(C 2,C 1) 1.4492 0.000110 -0.0003 1.4489 3. B(C 3,C 2) 1.3719 0.002735 -0.0013 1.3706 4. B(C 4,C 3) 1.4486 -0.000531 0.0001 1.4487 5. B(C 5,C 4) 1.3575 0.001839 -0.0011 1.3564 6. B(H 6,C 0) 1.1035 0.000378 -0.0005 1.1030 7. B(H 7,C 0) 1.1010 0.000443 -0.0006 1.1004 8. B(H 8,C 1) 1.1045 0.000520 -0.0004 1.1041 9. B(H 9,C 2) 1.1047 0.000378 -0.0003 1.1044 10. B(H 10,C 3) 1.1046 0.000294 -0.0003 1.1043 11. B(H 11,C 4) 1.1041 0.000223 -0.0002 1.1039 12. B(H 12,C 5) 1.1007 0.000360 -0.0004 1.1004 13. B(H 13,C 5) 1.1033 0.000271 -0.0004 1.1029 14. A(H 6,C 0,H 7) 116.85 -0.000592 0.19 117.05 15. A(C 1,C 0,H 6) 121.33 0.000261 -0.08 121.25 16. A(C 1,C 0,H 7) 121.82 0.000331 -0.11 121.70 17. A(C 2,C 1,H 8) 118.32 0.001217 -0.51 117.81 18. A(C 0,C 1,H 8) 117.96 -0.000871 0.30 118.25 19. A(C 0,C 1,C 2) 123.72 -0.000345 0.21 123.94 20. A(C 3,C 2,H 9) 117.62 0.000069 -0.02 117.60 21. A(C 1,C 2,H 9) 115.43 -0.000643 0.01 115.44 22. A(C 1,C 2,C 3) 126.95 0.000575 0.02 126.97 23. A(C 2,C 3,C 4) 126.92 0.000448 0.01 126.93 24. A(C 4,C 3,H 10) 115.09 -0.001413 0.31 115.40 25. A(C 2,C 3,H 10) 117.99 0.000966 -0.32 117.67 26. A(C 5,C 4,H 11) 118.05 -0.000609 0.28 118.33 27. A(C 3,C 4,H 11) 118.21 0.000920 -0.38 117.83 28. A(C 3,C 4,C 5) 123.74 -0.000310 0.10 123.84 29. A(H 12,C 5,H 13) 117.01 -0.000340 0.09 117.09 30. A(C 4,C 5,H 13) 121.11 -0.000149 0.09 121.20 31. A(C 4,C 5,H 12) 121.88 0.000489 -0.17 121.71 32. D(H 8,C 1,C 0,H 7) 0.00 0.000002 -0.00 -0.00 33. D(C 2,C 1,C 0,H 7) 179.99 0.000000 0.00 179.99 34. D(C 2,C 1,C 0,H 6) -0.01 -0.000000 0.00 -0.01 35. D(H 8,C 1,C 0,H 6) -180.00 0.000002 -0.00 -180.00 36. D(C 3,C 2,C 1,H 8) -0.01 -0.000003 0.01 0.00 37. D(H 9,C 2,C 1,C 0) -0.01 -0.000001 0.01 -0.00 38. D(C 3,C 2,C 1,C 0) -179.99 -0.000001 0.01 -179.99 39. D(H 9,C 2,C 1,H 8) 179.98 -0.000004 0.01 179.99 40. D(H 10,C 3,C 2,H 9) 0.01 0.000000 -0.00 0.01 41. D(H 10,C 3,C 2,C 1) 179.99 -0.000000 0.00 179.99 42. D(C 4,C 3,C 2,H 9) -179.98 0.000000 0.00 -179.98 43. D(C 4,C 3,C 2,C 1) 0.00 -0.000000 0.00 0.00 44. D(H 11,C 4,C 3,C 2) -0.01 0.000002 -0.01 -0.02 45. D(C 5,C 4,C 3,H 10) -0.01 0.000001 -0.01 -0.02 46. D(C 5,C 4,C 3,C 2) 179.98 0.000001 -0.01 179.98 47. D(H 11,C 4,C 3,H 10) -180.00 0.000002 -0.01 -180.01 48. D(H 13,C 5,C 4,H 11) -180.00 -0.000001 0.00 -180.00 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) -0.00 -0.000002 0.00 0.00 51. D(H 12,C 5,C 4,C 3) -179.99 -0.000001 0.00 -179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.774 %) Internal coordinates : 0.000 s ( 0.774 %) B/P matrices and projection : 0.001 s (21.908 %) Hessian update/contruction : 0.000 s ( 6.627 %) Making the step : 0.001 s (14.780 %) Converting the step to Cartesian: 0.000 s ( 1.571 %) Storing new data : 0.000 s ( 0.934 %) Checking convergence : 0.000 s ( 1.526 %) Final printing : 0.002 s (51.059 %) Total time : 0.004 s Time for energy+gradient : 3.880 s Time for complete geometry iter : 4.440 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.833899 -0.218608 0.705208 C 1.496758 -0.307570 0.498267 C 0.743650 0.611332 -0.331093 C -0.603365 0.580197 -0.582304 C -1.562038 -0.378527 -0.071967 C -2.886709 -0.349793 -0.362096 H 3.433154 0.581302 0.238675 H 3.369402 -0.937513 1.343353 H 0.945295 -1.128143 0.989712 H 1.333686 1.416689 -0.803247 H -1.020204 1.361648 -1.241934 H -1.188385 -1.177589 0.591672 H -3.584367 -1.096665 0.045652 H -3.310776 0.427277 -1.019896 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.355293 -0.413109 1.332649 1 C 6.0000 0 12.011 2.828462 -0.581224 0.941587 2 C 6.0000 0 12.011 1.405296 1.155250 -0.625674 3 C 6.0000 0 12.011 -1.140195 1.096414 -1.100395 4 C 6.0000 0 12.011 -2.951825 -0.715313 -0.135999 5 C 6.0000 0 12.011 -5.455089 -0.661013 -0.684262 6 H 1.0000 0 1.008 6.487721 1.098501 0.451031 7 H 1.0000 0 1.008 6.367247 -1.771642 2.538568 8 H 1.0000 0 1.008 1.786349 -2.131882 1.870285 9 H 1.0000 0 1.008 2.520301 2.677155 -1.517917 10 H 1.0000 0 1.008 -1.927906 2.573143 -2.346916 11 H 1.0000 0 1.008 -2.245721 -2.225321 1.118097 12 H 1.0000 0 1.008 -6.773473 -2.072397 0.086271 13 H 1.0000 0 1.008 -6.256460 0.807437 -1.927323 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.355981571561 0.00000000 0.00000000 C 2 1 0 1.448926494825 123.93794960 0.00000000 C 3 2 1 1.370593660221 126.96544654 180.01162282 C 4 3 2 1.448672015170 126.93019613 0.00000000 C 5 4 3 1.356374756946 123.84303587 179.97627158 H 1 2 3 1.103002705315 121.25010296 0.00000000 H 1 2 3 1.100370984277 121.70445182 179.98873788 H 2 1 3 1.104069671298 118.25335120 180.00772522 H 3 2 1 1.104387528367 115.43561617 0.00000000 H 4 3 2 1.104324997324 117.66960143 179.99229581 H 5 4 3 1.103871820829 117.82938543 0.00000000 H 6 5 4 1.100365515819 121.70614821 180.00958157 H 6 5 4 1.102892213760 121.19952747 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.562433812895 0.00000000 0.00000000 C 2 1 0 2.738074263401 123.93794960 0.00000000 C 3 2 1 2.590046658706 126.96544654 180.01162282 C 4 3 2 2.737593366548 126.93019613 0.00000000 C 5 4 3 2.563176825592 123.84303587 179.97627158 H 1 2 3 2.084373038020 121.25010296 0.00000000 H 1 2 3 2.079399805996 121.70445182 179.98873788 H 2 1 3 2.086389311522 118.25335120 180.00772522 H 3 2 1 2.086989974332 115.43561617 0.00000000 H 4 3 2 2.086871807786 117.66960143 179.99229581 H 5 4 3 2.086015428319 117.82938543 0.00000000 H 6 5 4 2.079389472109 121.70614821 180.00958157 H 6 5 4 2.084164239241 121.19952747 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 ... 1704 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4563 la=0 lb=0: 559 shell pairs la=1 lb=0: 634 shell pairs la=1 lb=1: 193 shell pairs la=2 lb=0: 188 shell pairs la=2 lb=1: 110 shell pairs la=2 lb=2: 20 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.60 MB left = 4090.40 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= 194.993251714658 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.009e-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 ... 62246 Total number of batches ... 979 Average number of points per batch ... 63 Average number of grid points per atom ... 4446 Grids setup in 0.3 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 0.4 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 -232.9058257591661345 0.00e+00 3.48e-04 1.45e-03 9.14e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -232.9058406514865851 -1.49e-05 1.11e-04 5.00e-04 1.37e-04 0.0 3 -232.9058407899905205 -1.39e-07 7.41e-05 3.90e-04 2.56e-04 0.0 4 -232.9058411366680161 -3.47e-07 6.19e-05 1.89e-04 1.60e-04 0.0 5 -232.9058413911425873 -2.54e-07 2.65e-05 1.62e-04 5.74e-05 0.0 6 -232.9058414480189754 -5.69e-08 1.91e-05 1.11e-04 3.66e-05 0.0 7 -232.9058414581993475 -1.02e-08 1.44e-05 1.07e-04 4.50e-05 0.0 8 -232.9058414691911025 -1.10e-08 1.24e-05 5.12e-05 2.95e-05 0.0 9 -232.9058414760546043 -6.86e-09 7.95e-06 4.84e-05 2.30e-05 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.90584147621297 Eh -6337.69015 eV Components: Nuclear Repulsion : 194.99325171465790 Eh 5306.03613 eV Electronic Energy : -427.89909319087087 Eh -11643.72628 eV One Electron Energy: -698.07146666327048 Eh -18995.49032 eV Two Electron Energy: 270.17237347239961 Eh 7351.76404 eV Virial components: Potential Energy : -463.00741310424064 Eh -12599.07224 eV Kinetic Energy : 230.10157162802764 Eh 6261.38209 eV Virial Ratio : 2.01218709558716 DFT components: N(Alpha) : 22.000023598067 electrons N(Beta) : 22.000023598067 electrons N(Total) : 44.000047196134 electrons E(X) : -33.602180107366 Eh E(C) : -1.418160040033 Eh E(XC) : -35.020340147398 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.8635e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8446e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.9505e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.9101e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2980e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.8899e-05 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 -0.010101329 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.915942805260 ------------------------- -------------------- ************************************************************ * 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 : 0.000309016 -0.000049543 0.000099368 2 C : 0.000240991 -0.000052560 0.000087694 3 C : 0.000129768 0.000131799 -0.000070600 4 C : -0.000101456 0.000126434 -0.000113713 5 C : -0.000253757 -0.000064011 -0.000004568 6 C : -0.000321448 -0.000063910 -0.000018327 7 H : 0.000065532 -0.000006838 0.000018374 8 H : 0.000055146 -0.000018991 0.000025205 9 H : 0.000073950 -0.000031795 0.000038434 10 H : 0.000028101 0.000048771 -0.000030165 11 H : -0.000017549 0.000047596 -0.000038598 12 H : -0.000081289 -0.000035414 0.000009500 13 H : -0.000059645 -0.000021642 0.000003804 14 H : -0.000067360 -0.000009895 -0.000006408 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 ... 0.0006873842 RMS gradient ... 0.0001060657 MAX gradient ... 0.0003214481 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000067851 -0.000146483 0.000123318 2 C : -0.000396281 0.000815447 -0.000683985 3 C : 0.000651286 -0.000511596 0.000502305 4 C : -0.000862076 -0.000315013 0.000050737 5 C : 0.001092645 0.000623074 -0.000238320 6 C : -0.000537780 0.000015225 -0.000118389 7 H : 0.000219806 -0.000000464 0.000042236 8 H : 0.000200095 0.000036709 0.000018900 9 H : 0.000076609 -0.000219870 0.000190432 10 H : 0.000365425 -0.000036720 0.000095424 11 H : -0.000510404 -0.000143452 -0.000005485 12 H : -0.000069891 -0.000105176 0.000072911 13 H : -0.000162404 0.000011796 -0.000036752 14 H : -0.000134880 -0.000023476 -0.000013333 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001643280 0.0001618246 0.0002099454 Norm of the Cartesian gradient ... 0.0023941845 RMS gradient ... 0.0003694307 MAX gradient ... 0.0010926450 ------- TIMINGS ------- Total SCF gradient time .... 0.376 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.016 sec ( 4.2%) RI-J Coulomb gradient .... 0.094 sec ( 25.0%) XC gradient .... 0.235 sec ( 62.5%) 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 .... -232.915942805 Eh Current gradient norm .... 0.002394184 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 .... 0.999969789 Lowest eigenvalues of augmented Hessian: -0.000014144 0.016405583 0.018406190 0.028287095 0.028454523 Length of the computed step .... 0.007773308 The final length of the internal step .... 0.007773308 Converting the step to Cartesian space: Initial RMS(Int)= 0.0010884809 Transforming coordinates: Iter 0: RMS(Cart)= 0.0038140050 RMS(Int)= 0.8797886847 done Storing new coordinates .... done The predicted energy change is .... -0.000007073 Previously predicted energy change .... -0.000030166 Actually observed energy change .... -0.000039126 Ratio of predicted to observed change .... 1.297055065 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000391263 0.0000050000 NO RMS gradient 0.0003076332 0.0001000000 NO MAX gradient 0.0012158771 0.0003000000 NO RMS step 0.0010884809 0.0020000000 YES MAX step 0.0034372786 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.20 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) 1.3560 0.000500 -0.0006 1.3554 2. B(C 2,C 1) 1.4489 -0.000383 0.0005 1.4494 3. B(C 3,C 2) 1.3706 0.001216 -0.0011 1.3695 4. B(C 4,C 3) 1.4487 -0.000601 0.0008 1.4495 5. B(C 5,C 4) 1.3564 0.000854 -0.0009 1.3555 6. B(H 6,C 0) 1.1030 0.000097 -0.0002 1.1028 7. B(H 7,C 0) 1.1004 0.000088 -0.0002 1.1002 8. B(H 8,C 1) 1.1041 0.000213 -0.0004 1.1037 9. B(H 9,C 2) 1.1044 0.000127 -0.0002 1.1042 10. B(H 10,C 3) 1.1043 0.000095 -0.0002 1.1042 11. B(H 11,C 4) 1.1039 0.000094 -0.0002 1.1037 12. B(H 12,C 5) 1.1004 0.000078 -0.0001 1.1002 13. B(H 13,C 5) 1.1029 0.000048 -0.0001 1.1028 14. A(H 6,C 0,H 7) 117.05 -0.000267 0.10 117.14 15. A(C 1,C 0,H 6) 121.25 0.000157 -0.05 121.20 16. A(C 1,C 0,H 7) 121.70 0.000110 -0.05 121.66 17. A(C 2,C 1,H 8) 117.81 0.000115 -0.13 117.68 18. A(C 0,C 1,H 8) 118.25 -0.000332 0.12 118.38 19. A(C 0,C 1,C 2) 123.94 0.000217 0.01 123.95 20. A(C 3,C 2,H 9) 117.60 0.000141 -0.04 117.56 21. A(C 1,C 2,H 9) 115.44 -0.000612 0.11 115.55 22. A(C 1,C 2,C 3) 126.97 0.000471 -0.07 126.89 23. A(C 2,C 3,C 4) 126.93 0.000345 -0.05 126.88 24. A(C 4,C 3,H 10) 115.40 -0.000713 0.20 115.60 25. A(C 2,C 3,H 10) 117.67 0.000368 -0.14 117.52 26. A(C 5,C 4,H 11) 118.33 -0.000064 0.07 118.40 27. A(C 3,C 4,H 11) 117.83 0.000167 -0.11 117.72 28. A(C 3,C 4,C 5) 123.84 -0.000103 0.04 123.88 29. A(H 12,C 5,H 13) 117.09 -0.000193 0.06 117.15 30. A(C 4,C 5,H 13) 121.20 0.000072 0.00 121.20 31. A(C 4,C 5,H 12) 121.71 0.000121 -0.06 121.64 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) 179.99 0.000000 0.00 179.99 34. D(C 2,C 1,C 0,H 6) -0.01 -0.000000 0.00 -0.01 35. D(H 8,C 1,C 0,H 6) 180.00 0.000001 -0.00 180.00 36. D(C 3,C 2,C 1,H 8) 0.00 -0.000003 0.01 0.02 37. D(H 9,C 2,C 1,C 0) -0.00 -0.000002 0.01 0.01 38. D(C 3,C 2,C 1,C 0) -179.99 -0.000001 0.01 -179.98 39. D(H 9,C 2,C 1,H 8) 179.99 -0.000003 0.01 180.00 40. D(H 10,C 3,C 2,H 9) 0.01 -0.000000 0.00 0.01 41. D(H 10,C 3,C 2,C 1) 179.99 -0.000001 0.00 179.99 42. D(C 4,C 3,C 2,H 9) -179.98 -0.000000 0.00 -179.98 43. D(C 4,C 3,C 2,C 1) 0.00 -0.000001 0.00 0.00 44. D(H 11,C 4,C 3,C 2) -0.02 0.000001 -0.01 -0.02 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) 179.98 0.000001 -0.00 179.97 47. D(H 11,C 4,C 3,H 10) 179.99 0.000001 -0.01 179.99 48. D(H 13,C 5,C 4,H 11) -180.00 -0.000001 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) 0.00 -0.000001 0.00 0.00 51. D(H 12,C 5,C 4,C 3) -179.99 -0.000000 0.00 -179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.279 %) Internal coordinates : 0.000 s ( 0.279 %) B/P matrices and projection : 0.000 s ( 6.598 %) Hessian update/contruction : 0.000 s ( 2.300 %) Making the step : 0.001 s (22.588 %) Converting the step to Cartesian: 0.000 s ( 0.537 %) Storing new data : 0.000 s ( 0.365 %) Checking convergence : 0.000 s ( 0.430 %) Final printing : 0.003 s (66.581 %) Total time : 0.005 s Time for energy+gradient : 3.789 s Time for complete geometry iter : 4.458 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.831738 -0.219847 0.705792 C 1.495254 -0.307339 0.497715 C 0.743411 0.612792 -0.332299 C -0.602516 0.581707 -0.583321 C -1.560788 -0.378129 -0.072020 C -2.884944 -0.351115 -0.360665 H 3.431295 0.579807 0.239701 H 3.365052 -0.939797 1.344251 H 0.940684 -1.126489 0.987223 H 1.332680 1.418254 -0.804727 H -1.016719 1.364129 -1.243172 H -1.184258 -1.175942 0.591199 H -3.580297 -1.099159 0.048478 H -3.310591 0.425165 -1.018153 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.351209 -0.415451 1.333753 1 C 6.0000 0 12.011 2.825621 -0.580787 0.940545 2 C 6.0000 0 12.011 1.404842 1.158009 -0.627954 3 C 6.0000 0 12.011 -1.138589 1.099267 -1.102317 4 C 6.0000 0 12.011 -2.949463 -0.714560 -0.136098 5 C 6.0000 0 12.011 -5.451753 -0.663512 -0.681558 6 H 1.0000 0 1.008 6.484207 1.095677 0.452970 7 H 1.0000 0 1.008 6.359026 -1.775960 2.540267 8 H 1.0000 0 1.008 1.777635 -2.128756 1.865581 9 H 1.0000 0 1.008 2.518401 2.680112 -1.520713 10 H 1.0000 0 1.008 -1.921320 2.577829 -2.349254 11 H 1.0000 0 1.008 -2.237924 -2.222208 1.117203 12 H 1.0000 0 1.008 -6.765781 -2.077109 0.091609 13 H 1.0000 0 1.008 -6.256111 0.803446 -1.924029 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.355411225783 0.00000000 0.00000000 C 2 1 0 1.449425454927 123.94572322 0.00000000 C 3 2 1 1.369487304190 126.89491875 180.01941524 C 4 3 2 1.449483044945 126.87798297 0.00000000 C 5 4 3 1.355519404172 123.88348299 179.97169466 H 1 2 3 1.102794602505 121.19835019 0.00000000 H 1 2 3 1.100173993679 121.65695731 179.98911897 H 2 1 3 1.103708341719 118.37668336 180.00296966 H 3 2 1 1.104171813528 115.54830112 0.00000000 H 4 3 2 1.104151506332 117.52487300 179.99395263 H 5 4 3 1.103693407233 117.71650174 0.00000000 H 6 5 4 1.100219628967 121.64489529 180.01043608 H 6 5 4 1.102758993052 121.20098304 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.561356015573 0.00000000 0.00000000 C 2 1 0 2.739017161345 123.94572322 0.00000000 C 3 2 1 2.587955948801 126.89491875 180.01941524 C 4 3 2 2.739125990708 126.87798297 0.00000000 C 5 4 3 2.561560443101 123.88348299 179.97169466 H 1 2 3 2.083979780700 121.19835019 0.00000000 H 1 2 3 2.079027547715 121.65695731 179.98911897 H 2 1 3 2.085706497573 118.37668336 180.00296966 H 3 2 1 2.086582332363 115.54830112 0.00000000 H 4 3 2 2.086543957324 117.52487300 179.99395263 H 5 4 3 2.085678275484 117.71650174 0.00000000 H 6 5 4 2.079113785912 121.64489529 180.01043608 H 6 5 4 2.083912488587 121.20098304 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 ... 1704 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4563 la=0 lb=0: 559 shell pairs la=1 lb=0: 634 shell pairs la=1 lb=1: 193 shell pairs la=2 lb=0: 188 shell pairs la=2 lb=1: 110 shell pairs la=2 lb=2: 20 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.60 MB left = 4090.40 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= 195.054814395211 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.008e-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 ... 62245 Total number of batches ... 979 Average number of points per batch ... 63 Average number of grid points per atom ... 4446 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 0.4 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 -232.9058398561446950 0.00e+00 1.69e-04 7.52e-04 9.77e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -232.9058447324508450 -4.88e-06 6.84e-05 3.30e-04 1.05e-04 0.1 3 -232.9058447999534280 -6.75e-08 4.34e-05 2.86e-04 1.62e-04 0.0 4 -232.9058449498563448 -1.50e-07 3.63e-05 1.39e-04 1.22e-04 0.0 5 -232.9058450624619638 -1.13e-07 1.74e-05 1.12e-04 3.43e-05 0.0 6 -232.9058450811413934 -1.87e-08 1.13e-05 4.78e-05 3.40e-05 0.0 7 -232.9058450919266932 -1.08e-08 7.93e-06 5.03e-05 2.04e-05 0.0 8 -232.9058450964056135 -4.48e-09 4.92e-06 1.91e-05 1.24e-05 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.90584510031502 Eh -6337.69025 eV Components: Nuclear Repulsion : 195.05481439521131 Eh 5307.71134 eV Electronic Energy : -427.96065949552633 Eh -11645.40159 eV One Electron Energy: -698.19491603592746 Eh -18998.84955 eV Two Electron Energy: 270.23425654040113 Eh 7353.44796 eV Virial components: Potential Energy : -463.01427512867934 Eh -12599.25896 eV Kinetic Energy : 230.10843002836432 Eh 6261.56871 eV Virial Ratio : 2.01215694301858 DFT components: N(Alpha) : 22.000023798613 electrons N(Beta) : 22.000023798613 electrons N(Total) : 44.000047597226 electrons E(X) : -33.603748607885 Eh E(C) : -1.418259740909 Eh E(XC) : -35.022008348794 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.4789e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9125e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.9164e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 6.3238e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2367e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0941e-05 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: 7.8 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.010106038 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.915951138063 ------------------------- -------------------- ************************************************************ * 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 : 0.000309506 -0.000049838 0.000099705 2 C : 0.000240784 -0.000052642 0.000087698 3 C : 0.000129744 0.000132043 -0.000070805 4 C : -0.000101277 0.000126682 -0.000113876 5 C : -0.000253592 -0.000064108 -0.000004462 6 C : -0.000322095 -0.000064323 -0.000018135 7 H : 0.000065559 -0.000006919 0.000018448 8 H : 0.000055190 -0.000019050 0.000025263 9 H : 0.000073965 -0.000031680 0.000038344 10 H : 0.000028074 0.000048930 -0.000030291 11 H : -0.000017418 0.000047882 -0.000038785 12 H : -0.000081330 -0.000035317 0.000009421 13 H : -0.000059686 -0.000021690 0.000003836 14 H : -0.000067423 -0.000009970 -0.000006360 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 ... 0.0006880590 RMS gradient ... 0.0001061698 MAX gradient ... 0.0003220953 ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000107771 -0.000078635 0.000036522 2 C : 0.000129242 0.000371730 -0.000246112 3 C : -0.000258708 -0.000227822 0.000109990 4 C : 0.000078347 -0.000096979 0.000082106 5 C : 0.000076174 0.000104050 -0.000059770 6 C : 0.000024723 0.000052876 -0.000032800 7 H : 0.000056974 -0.000035084 0.000033935 8 H : 0.000024981 0.000052441 -0.000027299 9 H : -0.000009832 -0.000003568 0.000010967 10 H : 0.000142741 -0.000064863 0.000068353 11 H : -0.000111910 -0.000064011 0.000015620 12 H : 0.000025000 0.000006668 0.000008237 13 H : -0.000011010 0.000026873 -0.000016041 14 H : -0.000058951 -0.000043676 0.000016292 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001743964 0.0001713992 0.0002221291 Norm of the Cartesian gradient ... 0.0006899804 RMS gradient ... 0.0001064663 MAX gradient ... 0.0003717303 ------- TIMINGS ------- Total SCF gradient time .... 0.295 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.014 sec ( 4.8%) RI-J Coulomb gradient .... 0.082 sec ( 27.7%) XC gradient .... 0.167 sec ( 56.5%) 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 .... -232.915951138 Eh Current gradient norm .... 0.000689980 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 .... 0.999997682 Lowest eigenvalues of augmented Hessian: -0.000001163 0.016404937 0.018402275 0.028287006 0.028454631 Length of the computed step .... 0.002153302 The final length of the internal step .... 0.002153302 Converting the step to Cartesian space: Initial RMS(Int)= 0.0003015226 Transforming coordinates: Iter 0: RMS(Cart)= 0.0008363909 RMS(Int)= 0.0003015181 done Storing new coordinates .... done The predicted energy change is .... -0.000000582 Previously predicted energy change .... -0.000007073 Actually observed energy change .... -0.000008333 Ratio of predicted to observed change .... 1.178178488 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000083328 0.0000050000 NO RMS gradient 0.0000800794 0.0001000000 YES MAX gradient 0.0002498176 0.0003000000 YES RMS step 0.0003015226 0.0020000000 YES MAX step 0.0010045462 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.06 Max(Dihed) 0.01 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. 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) 1.3554 -0.000025 -0.0000 1.3554 2. B(C 2,C 1) 1.4494 -0.000241 0.0003 1.4497 3. B(C 3,C 2) 1.3695 -0.000024 -0.0001 1.3694 4. B(C 4,C 3) 1.4495 -0.000179 0.0003 1.4498 5. B(C 5,C 4) 1.3555 0.000054 -0.0001 1.3554 6. B(H 6,C 0) 1.1028 -0.000014 -0.0000 1.1028 7. B(H 7,C 0) 1.1002 -0.000034 0.0000 1.1002 8. B(H 8,C 1) 1.1037 0.000015 -0.0001 1.1036 9. B(H 9,C 2) 1.1042 -0.000001 -0.0000 1.1041 10. B(H 10,C 3) 1.1042 -0.000012 -0.0000 1.1041 11. B(H 11,C 4) 1.1037 0.000006 -0.0000 1.1037 12. B(H 12,C 5) 1.1002 -0.000021 0.0000 1.1002 13. B(H 13,C 5) 1.1028 -0.000013 0.0000 1.1028 14. A(H 6,C 0,H 7) 117.14 -0.000086 0.03 117.17 15. A(C 1,C 0,H 6) 121.20 0.000077 -0.02 121.18 16. A(C 1,C 0,H 7) 121.66 0.000010 -0.01 121.65 17. A(C 2,C 1,H 8) 117.68 -0.000107 0.01 117.69 18. A(C 0,C 1,H 8) 118.38 -0.000099 0.02 118.40 19. A(C 0,C 1,C 2) 123.95 0.000207 -0.04 123.91 20. A(C 3,C 2,H 9) 117.56 0.000115 -0.03 117.53 21. A(C 1,C 2,H 9) 115.55 -0.000250 0.06 115.61 22. A(C 1,C 2,C 3) 126.89 0.000135 -0.03 126.86 23. A(C 2,C 3,C 4) 126.88 0.000087 -0.02 126.86 24. A(C 4,C 3,H 10) 115.60 -0.000174 0.05 115.65 25. A(C 2,C 3,H 10) 117.52 0.000087 -0.03 117.50 26. A(C 5,C 4,H 11) 118.40 0.000041 -0.00 118.40 27. A(C 3,C 4,H 11) 117.72 -0.000008 -0.00 117.71 28. A(C 3,C 4,C 5) 123.88 -0.000034 0.01 123.89 29. A(H 12,C 5,H 13) 117.15 -0.000071 0.02 117.17 30. A(C 4,C 5,H 13) 121.20 0.000073 -0.02 121.19 31. A(C 4,C 5,H 12) 121.64 -0.000002 -0.00 121.64 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) 179.99 0.000000 -0.00 179.99 34. D(C 2,C 1,C 0,H 6) -0.01 -0.000000 0.00 -0.01 35. D(H 8,C 1,C 0,H 6) 180.00 0.000000 -0.00 179.99 36. D(C 3,C 2,C 1,H 8) 0.02 -0.000002 0.01 0.02 37. D(H 9,C 2,C 1,C 0) 0.01 -0.000001 0.01 0.01 38. D(C 3,C 2,C 1,C 0) -179.98 -0.000002 0.01 -179.97 39. D(H 9,C 2,C 1,H 8) -180.00 -0.000002 0.01 -179.99 40. D(H 10,C 3,C 2,H 9) 0.01 -0.000000 0.00 0.01 41. D(H 10,C 3,C 2,C 1) 179.99 -0.000000 0.00 179.99 42. D(C 4,C 3,C 2,H 9) -179.98 -0.000001 0.00 -179.98 43. D(C 4,C 3,C 2,C 1) 0.00 -0.000001 0.00 0.00 44. D(H 11,C 4,C 3,C 2) -0.02 0.000001 -0.00 -0.03 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) 179.97 0.000001 -0.00 179.97 47. D(H 11,C 4,C 3,H 10) 179.99 0.000000 -0.00 179.98 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) 0.00 -0.000000 0.00 0.01 51. D(H 12,C 5,C 4,C 3) -179.99 -0.000000 0.00 -179.99 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 0.324 %) Internal coordinates : 0.000 s ( 0.280 %) B/P matrices and projection : 0.000 s ( 7.400 %) Hessian update/contruction : 0.000 s ( 2.675 %) Making the step : 0.000 s ( 4.746 %) Converting the step to Cartesian: 0.000 s ( 0.539 %) Storing new data : 0.000 s ( 0.367 %) Checking convergence : 0.000 s ( 0.712 %) Final printing : 0.004 s (82.956 %) Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 6 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 2.831189 -0.220113 0.705959 C 1.494764 -0.307656 0.497770 C 0.743541 0.613147 -0.332614 C -0.602270 0.582178 -0.583690 C -1.560445 -0.378021 -0.072057 C -2.884566 -0.351423 -0.360288 H 3.430437 0.579731 0.239815 H 3.364391 -0.940147 1.344460 H 0.939839 -1.126666 0.986945 H 1.332463 1.418726 -0.805198 H -1.015894 1.364842 -1.243608 H -1.183558 -1.175687 0.591085 H -3.579516 -1.099691 0.049151 H -3.310374 0.424815 -1.017727 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.350171 -0.415954 1.334069 1 C 6.0000 0 12.011 2.824694 -0.581385 0.940648 2 C 6.0000 0 12.011 1.405089 1.158680 -0.628550 3 C 6.0000 0 12.011 -1.138125 1.100157 -1.103014 4 C 6.0000 0 12.011 -2.948814 -0.714356 -0.136169 5 C 6.0000 0 12.011 -5.451040 -0.664093 -0.680846 6 H 1.0000 0 1.008 6.482586 1.095533 0.453185 7 H 1.0000 0 1.008 6.357778 -1.776620 2.540660 8 H 1.0000 0 1.008 1.776039 -2.129089 1.865055 9 H 1.0000 0 1.008 2.517990 2.681004 -1.521604 10 H 1.0000 0 1.008 -1.919761 2.579178 -2.350078 11 H 1.0000 0 1.008 -2.236601 -2.221727 1.116988 12 H 1.0000 0 1.008 -6.764304 -2.078115 0.092882 13 H 1.0000 0 1.008 -6.255700 0.802785 -1.923225 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.355373579428 0.00000000 0.00000000 C 2 1 0 1.449741903497 123.90997326 0.00000000 C 3 2 1 1.369381211527 126.86365461 180.02629988 C 4 3 2 1.449775834794 126.85632155 0.00000000 C 5 4 3 1.355389483180 123.89147760 179.96779927 H 1 2 3 1.102787380105 121.17918666 0.00000000 H 1 2 3 1.100198408521 121.65071188 179.98876784 H 2 1 3 1.103635198436 118.40067245 180.00213132 H 3 2 1 1.104138647508 115.60585733 0.00000000 H 4 3 2 1.104146460595 117.49775634 179.99414167 H 5 4 3 1.103663140687 117.71221934 359.97387871 H 6 5 4 1.100227026133 121.64036909 180.01132913 H 6 5 4 1.102762016093 121.18570134 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.561284874271 0.00000000 0.00000000 C 2 1 0 2.739615162479 123.90997326 0.00000000 C 3 2 1 2.587755462724 126.86365461 180.02629988 C 4 3 2 2.739679283338 126.85632155 0.00000000 C 5 4 3 2.561314928007 123.89147760 179.96779927 H 1 2 3 2.083966132343 121.17918666 0.00000000 H 1 2 3 2.079073685082 121.65071188 179.98876784 H 2 1 3 2.085568276800 118.40067245 180.00213132 H 3 2 1 2.086519657668 115.60585733 0.00000000 H 4 3 2 2.086534422263 117.49775634 179.99414167 H 5 4 3 2.085621080002 117.71221934 359.97387871 H 6 5 4 2.079127764530 121.64036909 180.01132913 H 6 5 4 2.083918201306 121.18570134 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 ... 1704 Total number of primitive shell pairs ... 6430 Primitive shell pairs kept ... 4563 la=0 lb=0: 559 shell pairs la=1 lb=0: 634 shell pairs la=1 lb=1: 193 shell pairs la=2 lb=0: 188 shell pairs la=2 lb=1: 110 shell pairs la=2 lb=2: 20 shell pairs Checking whether 4 symmetric matrices of dimension 124 fit in memory :Max Core in MB = 4096.00 MB in use = 5.60 MB left = 4090.40 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= 195.059564004518 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.008e-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 ... 62244 Total number of batches ... 979 Average number of points per batch ... 63 Average number of grid points per atom ... 4446 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 .... 195.0595640045 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 -232.9058446587573030 0.00e+00 4.34e-05 1.52e-04 2.51e-05 0.1 *** Restarting incremental Fock matrix formation *** 2 -232.9058449305472891 -2.72e-07 2.02e-05 5.82e-05 2.91e-05 0.1 3 -232.9058449380976867 -7.55e-09 1.28e-05 6.74e-05 4.22e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 3 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.90584494489832 Eh -6337.69024 eV Components: Nuclear Repulsion : 195.05956400451765 Eh 5307.84058 eV Electronic Energy : -427.96540894941597 Eh -11645.53082 eV One Electron Energy: -698.20466306394792 Eh -18999.11478 eV Two Electron Energy: 270.23925411453195 Eh 7353.58395 eV Virial components: Potential Energy : -463.01416530753261 Eh -12599.25597 eV Kinetic Energy : 230.10832036263429 Eh 6261.56573 eV Virial Ratio : 2.01215742472004 DFT components: N(Alpha) : 22.000023806995 electrons N(Beta) : 22.000023806995 electrons N(Total) : 44.000047613990 electrons E(X) : -33.603716627273 Eh E(C) : -1.418258100955 Eh E(XC) : -35.021974728228 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.5504e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.7351e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2800e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3184e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.2198e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.4599e-04 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.907703 -269.6023 1 2.0000 -9.907641 -269.6006 2 2.0000 -9.906642 -269.5734 3 2.0000 -9.906377 -269.5662 4 2.0000 -9.901606 -269.4364 5 2.0000 -9.901593 -269.4360 6 2.0000 -0.735808 -20.0223 7 2.0000 -0.695597 -18.9282 8 2.0000 -0.641873 -17.4662 9 2.0000 -0.550598 -14.9825 10 2.0000 -0.517210 -14.0740 11 2.0000 -0.468486 -12.7482 12 2.0000 -0.436927 -11.8894 13 2.0000 -0.408682 -11.1208 14 2.0000 -0.377349 -10.2682 15 2.0000 -0.354214 -9.6387 16 2.0000 -0.336268 -9.1503 17 2.0000 -0.326381 -8.8813 18 2.0000 -0.307197 -8.3593 19 2.0000 -0.292333 -7.9548 20 2.0000 -0.260229 -7.0812 21 2.0000 -0.193289 -5.2597 22 0.0000 -0.082948 -2.2571 23 0.0000 -0.012853 -0.3497 24 0.0000 0.039496 1.0747 25 0.0000 0.061449 1.6721 26 0.0000 0.061476 1.6728 27 0.0000 0.067928 1.8484 28 0.0000 0.088555 2.4097 29 0.0000 0.093231 2.5370 30 0.0000 0.123411 3.3582 31 0.0000 0.141824 3.8592 32 0.0000 0.179566 4.8862 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.048705 1 C : -0.014863 2 C : -0.006347 3 C : -0.006131 4 C : -0.014922 5 C : -0.048726 6 H : 0.029774 7 H : 0.035122 8 H : 0.007659 9 H : -0.002767 10 H : -0.002736 11 H : 0.007758 12 H : 0.035114 13 H : 0.029772 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.142235 s : 3.142235 pz : 0.968449 p : 2.884075 px : 0.973325 py : 0.942301 dz2 : 0.001498 d : 0.022394 dxz : 0.006251 dyz : 0.001752 dx2y2 : 0.004760 dxy : 0.008133 1 C s : 3.141519 s : 3.141519 pz : 0.958087 p : 2.840628 px : 0.939488 py : 0.943053 dz2 : 0.003840 d : 0.032716 dxz : 0.008375 dyz : 0.003469 dx2y2 : 0.006984 dxy : 0.010049 2 C s : 3.153473 s : 3.153473 pz : 0.954590 p : 2.821410 px : 0.944917 py : 0.921903 dz2 : 0.003715 d : 0.031464 dxz : 0.008069 dyz : 0.003375 dx2y2 : 0.006753 dxy : 0.009552 3 C s : 3.153403 s : 3.153403 pz : 0.952097 p : 2.821267 px : 0.946994 py : 0.922175 dz2 : 0.002857 d : 0.031461 dxz : 0.007782 dyz : 0.003614 dx2y2 : 0.007735 dxy : 0.009474 4 C s : 3.141475 s : 3.141475 pz : 0.954346 p : 2.840734 px : 0.942753 py : 0.943635 dz2 : 0.002981 d : 0.032713 dxz : 0.008133 dyz : 0.003829 dx2y2 : 0.007930 dxy : 0.009840 5 C s : 3.142253 s : 3.142253 pz : 0.969149 p : 2.884079 px : 0.972764 py : 0.942165 dz2 : 0.001643 d : 0.022394 dxz : 0.006015 dyz : 0.001961 dx2y2 : 0.004814 dxy : 0.007961 6 H s : 0.947090 s : 0.947090 pz : 0.006450 p : 0.023137 px : 0.007121 py : 0.009565 7 H s : 0.941689 s : 0.941689 pz : 0.008060 p : 0.023188 px : 0.006427 py : 0.008701 8 H s : 0.969819 s : 0.969819 pz : 0.006330 p : 0.022522 px : 0.006522 py : 0.009670 9 H s : 0.980444 s : 0.980444 pz : 0.006216 p : 0.022323 px : 0.006633 py : 0.009474 10 H s : 0.980411 s : 0.980411 pz : 0.008038 p : 0.022325 px : 0.005126 py : 0.009162 11 H s : 0.969721 s : 0.969721 pz : 0.008007 p : 0.022522 px : 0.005133 py : 0.009381 12 H s : 0.941699 s : 0.941699 pz : 0.006154 p : 0.023187 px : 0.008004 py : 0.009030 13 H s : 0.947091 s : 0.947091 pz : 0.008142 p : 0.023137 px : 0.005723 py : 0.009273 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.050225 1 C : -0.037894 2 C : -0.034260 3 C : -0.034260 4 C : -0.037875 5 C : -0.050229 6 H : 0.027066 7 H : 0.029968 8 H : 0.031484 9 H : 0.033833 10 H : 0.033851 11 H : 0.031514 12 H : 0.029962 13 H : 0.027064 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.901588 s : 2.901588 pz : 1.000920 p : 3.086014 px : 1.064179 py : 1.020915 dz2 : 0.004344 d : 0.062623 dxz : 0.015918 dyz : 0.005147 dx2y2 : 0.015121 dxy : 0.022093 1 C s : 2.876989 s : 2.876989 pz : 0.986368 p : 3.072550 px : 1.073048 py : 1.013133 dz2 : 0.009370 d : 0.088355 dxz : 0.021322 dyz : 0.009384 dx2y2 : 0.021021 dxy : 0.027258 2 C s : 2.876695 s : 2.876695 pz : 0.995627 p : 3.071719 px : 1.060050 py : 1.016042 dz2 : 0.008982 d : 0.085845 dxz : 0.020909 dyz : 0.009088 dx2y2 : 0.020421 dxy : 0.026444 3 C s : 2.876701 s : 2.876701 pz : 0.996542 p : 3.071720 px : 1.059314 py : 1.015864 dz2 : 0.007468 d : 0.085839 dxz : 0.019622 dyz : 0.009409 dx2y2 : 0.022746 dxy : 0.026594 4 C s : 2.876998 s : 2.876998 pz : 0.989033 p : 3.072532 px : 1.070863 py : 1.012635 dz2 : 0.007585 d : 0.088345 dxz : 0.020653 dyz : 0.009868 dx2y2 : 0.023111 dxy : 0.027128 5 C s : 2.901597 s : 2.901597 pz : 1.002389 p : 3.086012 px : 1.062978 py : 1.020645 dz2 : 0.004717 d : 0.062621 dxz : 0.015295 dyz : 0.005657 dx2y2 : 0.015273 dxy : 0.021678 6 H s : 0.905544 s : 0.905544 pz : 0.019176 p : 0.067390 px : 0.019176 py : 0.029038 7 H s : 0.902432 s : 0.902432 pz : 0.024183 p : 0.067600 px : 0.017282 py : 0.026134 8 H s : 0.902848 s : 0.902848 pz : 0.018342 p : 0.065667 px : 0.018676 py : 0.028648 9 H s : 0.900621 s : 0.900621 pz : 0.018467 p : 0.065546 px : 0.018689 py : 0.028391 10 H s : 0.900601 s : 0.900601 pz : 0.023763 p : 0.065548 px : 0.014302 py : 0.027483 11 H s : 0.902823 s : 0.902823 pz : 0.023248 p : 0.065663 px : 0.014613 py : 0.027802 12 H s : 0.902443 s : 0.902443 pz : 0.018148 p : 0.067595 px : 0.022272 py : 0.027174 13 H s : 0.905541 s : 0.905541 pz : 0.024549 p : 0.067394 px : 0.014735 py : 0.028111 ***************************** * 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 6.0487 6.0000 -0.0487 3.9233 3.9233 0.0000 1 C 6.0149 6.0000 -0.0149 4.0199 4.0199 -0.0000 2 C 6.0063 6.0000 -0.0063 3.9157 3.9157 0.0000 3 C 6.0061 6.0000 -0.0061 3.9153 3.9153 -0.0000 4 C 6.0149 6.0000 -0.0149 4.0198 4.0198 -0.0000 5 C 6.0487 6.0000 -0.0487 3.9235 3.9235 0.0000 6 H 0.9702 1.0000 0.0298 0.9827 0.9827 0.0000 7 H 0.9649 1.0000 0.0351 0.9743 0.9743 -0.0000 8 H 0.9923 1.0000 0.0077 0.9860 0.9860 -0.0000 9 H 1.0028 1.0000 -0.0028 0.9851 0.9851 0.0000 10 H 1.0027 1.0000 -0.0027 0.9851 0.9851 -0.0000 11 H 0.9922 1.0000 0.0078 0.9860 0.9860 -0.0000 12 H 0.9649 1.0000 0.0351 0.9743 0.9743 0.0000 13 H 0.9702 1.0000 0.0298 0.9827 0.9827 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8643 B( 0-C , 3-C ) : 0.1276 B( 0-C , 6-H ) : 0.9492 B( 0-C , 7-H ) : 0.9420 B( 1-C , 2-C ) : 1.1654 B( 1-C , 8-H ) : 0.9461 B( 2-C , 3-C ) : 1.6716 B( 2-C , 5-C ) : 0.1276 B( 2-C , 9-H ) : 0.9507 B( 3-C , 4-C ) : 1.1651 B( 3-C , 10-H ) : 0.9507 B( 4-C , 5-C ) : 1.8644 B( 4-C , 11-H ) : 0.9461 B( 5-C , 12-H ) : 0.9420 B( 5-C , 13-H ) : 0.9492 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 0 sec Total time .... 0.658 sec Sum of individual times .... 0.597 sec ( 90.8%) SCF preparation .... 0.398 sec ( 60.4%) Fock matrix formation .... 0.169 sec ( 25.7%) Startup .... 0.001 sec ( 0.5% of F) Split-RI-J .... 0.051 sec ( 30.4% of F) XC integration .... 0.157 sec ( 93.3% of F) Basis function eval. .... 0.032 sec ( 20.5% of XC) Density eval. .... 0.015 sec ( 9.4% of XC) XC-Functional eval. .... 0.007 sec ( 4.7% of XC) XC-Potential eval. .... 0.021 sec ( 13.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.002 sec ( 0.3%) Total Energy calculation .... 0.001 sec ( 0.2%) Population analysis .... 0.013 sec ( 2.0%) Orbital Transformation .... 0.003 sec ( 0.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.004 sec ( 0.5%) SOSCF solution .... 0.008 sec ( 1.2%) 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 -0.010106920 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.915951865145 ------------------------- -------------------- *** 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 ... 0.005764 -0.030702 -0.037605 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 : -232.9058449448983197 Eh Basis : AO X Y Z Electronic contribution: 0.041254124 0.375512359 -0.269223322 Nuclear contribution : -0.043729464 -0.397882730 0.285318092 ----------------------------------------- Total Dipole Moment : -0.002475340 -0.022370371 0.016094770 ----------------------------------------- Magnitude (a.u.) : 0.027669522 Magnitude (Debye) : 0.070330335 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.491887 0.051627 0.046723 Rotational constants in MHz : 14746.393702 1547.730175 1400.715965 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000013 -0.027669 0.000106 x,y,z [Debye]: -0.000032 -0.070330 0.000271 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 6.2 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 ... 26.369 sec (= 0.439 min) Startup calculation ... 6.357 sec (= 0.106 min) 24.1 % SCF iterations ... 13.346 sec (= 0.222 min) 50.6 % Property calculations ... 0.661 sec (= 0.011 min) 2.5 % SCF Gradient evaluation ... 5.973 sec (= 0.100 min) 22.7 % Geometry relaxation ... 0.033 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 31 seconds 153 msec