***************** * 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 11:20:10 2026 * Host name: algochem-pc1 * Process ID: 11788 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,0} *********************************** *************************************** 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 .... 15 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value Approx d2E/dq ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3327 0.771044 2. B(H 2,C 0) 1.0758 0.379370 3. B(H 3,C 0) 1.0868 0.364407 4. B(H 4,C 1) 1.0926 0.356691 5. B(H 5,C 1) 1.1054 0.340252 6. A(H 2,C 0,H 3) 117.9073 0.293785 7. A(C 1,C 0,H 2) 124.1292 0.369550 8. A(C 1,C 0,H 3) 117.9635 0.367006 9. A(H 4,C 1,H 5) 119.9971 0.287837 10. A(C 0,C 1,H 5) 118.5105 0.362724 11. A(C 0,C 1,H 4) 121.4924 0.365663 12. D(H 4,C 1,C 0,H 3) -0.0000 0.042631 13. D(H 5,C 1,C 0,H 2) -0.0004 0.042631 14. D(H 5,C 1,C 0,H 3) 179.9996 0.042631 15. D(H 4,C 1,C 0,H 2) 180.0000 0.042631 ----------------------------------------------------------------- Number of atoms .... 6 Number of degrees of freedom .... 15 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.662086 -0.047244 -0.014495 C -0.667632 0.037700 0.014720 H 1.207765 -0.974386 -0.017417 H 1.231467 0.878155 -0.036778 H -1.177933 1.003796 0.016446 H -1.255753 -0.898022 0.037525 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.251161 -0.089278 -0.027392 1 C 6.0000 0 12.011 -1.261642 0.071243 0.027817 2 H 1.0000 0 1.008 2.282345 -1.841323 -0.032913 3 H 1.0000 0 1.008 2.327135 1.659472 -0.069500 4 H 1.0000 0 1.008 -2.225971 1.896900 0.031078 5 H 1.0000 0 1.008 -2.373029 -1.697016 0.070912 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.332748648052 0.00000000 0.00000000 H 1 2 0 1.075809647330 124.12918074 0.00000000 H 1 2 3 1.086763343351 117.96352474 179.99999408 H 2 1 3 1.092589388056 121.49244017 179.99999481 H 2 1 3 1.105432964928 118.51046179 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.518529950172 0.00000000 0.00000000 H 1 2 0 2.032985605685 124.12918074 0.00000000 H 1 2 3 2.053685091318 117.96352474 179.99999408 H 2 1 3 2.064694720255 121.49244017 179.99999481 H 2 1 3 2.088965563123 118.51046179 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 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H 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 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H 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 ... 6 Number of basis functions ... 48 Number of shells ... 24 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 ... 142 # of shells in Aux-J ... 50 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 = 24 => 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 ... 300 Shell pairs after pre-screening ... 300 Total number of primitive shell pairs ... 1028 Primitive shell pairs kept ... 937 la=0 lb=0: 105 shell pairs la=1 lb=0: 112 shell pairs la=1 lb=1: 36 shell pairs la=2 lb=0: 28 shell pairs la=2 lb=1: 16 shell pairs la=2 lb=2: 3 shell pairs Checking whether 4 symmetric matrices of dimension 48 fit in memory :Max Core in MB = 4096.00 MB in use = 3.57 MB left = 4092.43 MB needed = 0.04 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 33.315705403329 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.916e-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 ... 0.003 sec Total time needed ... 0.014 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 ... 25294 Total number of batches ... 398 Average number of points per batch ... 63 Average number of grid points per atom ... 4216 Grids setup in 0.1 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: 8.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 142 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 16 Basis Dimension Dim .... 48 Nuclear Repulsion ENuc .... 33.3157054033 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 ( 0.1 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 15.999203710 EX = -11.349937741 EC = -0.488229039 EX+EC = -11.838166780 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 ( 0.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 5.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -78.3457498974974555 0.00e+00 1.77e-02 6.09e-02 1.48e-01 0.700 0.7 2 -78.3769030822282389 -3.12e-02 1.29e-02 3.69e-02 7.44e-02 0.700 0.1 ***Turning on AO-DIIS*** 3 -78.3886610397886727 -1.18e-02 5.05e-03 1.04e-02 2.46e-02 0.700 0.0 4 -78.3953132389439702 -6.65e-03 7.52e-03 1.72e-02 1.01e-02 0.000 0.3 5 -78.4099832440476519 -1.47e-02 1.85e-03 4.10e-03 5.95e-03 0.000 0.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -78.4100952087593157 -1.12e-04 6.55e-04 1.45e-03 1.46e-03 0.2 *** Restarting incremental Fock matrix formation *** 7 -78.4101019168860205 -6.71e-06 4.48e-04 1.32e-03 2.33e-04 0.1 8 -78.4101001997742344 1.72e-06 2.16e-04 1.05e-03 7.25e-04 0.1 9 -78.4101026232017375 -2.42e-06 1.39e-04 3.48e-04 9.49e-05 0.0 10 -78.4101025321174916 9.11e-08 7.38e-05 1.77e-04 1.52e-04 0.0 11 -78.4101027259507930 -1.94e-07 5.52e-06 1.41e-05 4.49e-06 0.0 12 -78.4101027260303454 -7.96e-11 1.80e-06 5.12e-06 2.18e-06 0.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -78.41010272638491 Eh -2133.64737 eV Components: Nuclear Repulsion : 33.31570540332886 Eh 906.56643 eV Electronic Energy : -111.72580812971376 Eh -3040.21380 eV One Electron Energy: -170.12263823999871 Eh -4629.27233 eV Two Electron Energy: 58.39683011028495 Eh 1589.05853 eV Virial components: Potential Energy : -155.89273186973878 Eh -4242.05690 eV Kinetic Energy : 77.48262914335386 Eh 2108.40953 eV Virial Ratio : 2.01197008404703 DFT components: N(Alpha) : 7.999997584523 electrons N(Beta) : 7.999997584523 electrons N(Total) : 15.999995169046 electrons E(X) : -11.649435197027 Eh E(C) : -0.500548872027 Eh E(XC) : -12.149984069055 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.9552e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.1176e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8048e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4622e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1795e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3688e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.897722 -269.3307 1 2.0000 -9.894303 -269.2377 2 2.0000 -0.679055 -18.4780 3 2.0000 -0.510288 -13.8856 4 2.0000 -0.419064 -11.4033 5 2.0000 -0.365512 -9.9461 6 2.0000 -0.309032 -8.4092 7 2.0000 -0.242582 -6.6010 8 0.0000 -0.026433 -0.7193 9 0.0000 0.061858 1.6832 10 0.0000 0.081752 2.2246 11 0.0000 0.097494 2.6529 12 0.0000 0.167344 4.5537 13 0.0000 0.290099 7.8940 14 0.0000 0.367767 10.0075 15 0.0000 0.404428 11.0051 16 0.0000 0.408945 11.1280 17 0.0000 0.453461 12.3393 18 0.0000 0.507440 13.8081 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.070110 1 C : -0.078231 2 H : 0.034410 3 H : 0.034124 4 H : 0.039691 5 H : 0.040116 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.130380 s : 3.130380 pz : 0.985638 p : 2.915363 px : 0.985793 py : 0.943931 dz2 : 0.001359 d : 0.024367 dxz : 0.004655 dyz : 0.000028 dx2y2 : 0.006372 dxy : 0.011953 1 C s : 3.142840 s : 3.142840 pz : 0.984862 p : 2.911247 px : 0.988190 py : 0.938195 dz2 : 0.001406 d : 0.024143 dxz : 0.004762 dyz : 0.000023 dx2y2 : 0.006700 dxy : 0.011252 2 H s : 0.941372 s : 0.941372 pz : 0.005141 p : 0.024218 px : 0.007029 py : 0.012048 3 H s : 0.941967 s : 0.941967 pz : 0.005097 p : 0.023909 px : 0.007311 py : 0.011502 4 H s : 0.936968 s : 0.936968 pz : 0.004980 p : 0.023341 px : 0.006460 py : 0.011901 5 H s : 0.937021 s : 0.937021 pz : 0.004831 p : 0.022863 px : 0.007055 py : 0.010977 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.052427 1 C : -0.055810 2 H : 0.024058 3 H : 0.025622 4 H : 0.028890 5 H : 0.029667 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.889579 s : 2.889579 pz : 0.960805 p : 3.095238 px : 1.086927 py : 1.047507 dz2 : 0.004398 d : 0.067610 dxz : 0.009704 dyz : 0.000060 dx2y2 : 0.020476 dxy : 0.032972 1 C s : 2.899225 s : 2.899225 pz : 0.961895 p : 3.090330 px : 1.087647 py : 1.040788 dz2 : 0.004255 d : 0.066255 dxz : 0.009658 dyz : 0.000057 dx2y2 : 0.020939 dxy : 0.031346 2 H s : 0.905589 s : 0.905589 pz : 0.015127 p : 0.070353 px : 0.019119 py : 0.036106 3 H s : 0.905947 s : 0.905947 pz : 0.014844 p : 0.068431 px : 0.019117 py : 0.034470 4 H s : 0.903539 s : 0.903539 pz : 0.014312 p : 0.067571 px : 0.016982 py : 0.036276 5 H s : 0.904853 s : 0.904853 pz : 0.013749 p : 0.065480 px : 0.018384 py : 0.033348 ***************************** * 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 6.0701 6.0000 -0.0701 4.0218 4.0218 -0.0000 1 C 6.0782 6.0000 -0.0782 4.0151 4.0151 -0.0000 2 H 0.9656 1.0000 0.0344 0.9743 0.9743 0.0000 3 H 0.9659 1.0000 0.0341 0.9740 0.9740 0.0000 4 H 0.9603 1.0000 0.0397 0.9733 0.9733 0.0000 5 H 0.9599 1.0000 0.0401 0.9740 0.9740 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0882 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9572 B( 1-C , 4-H ) : 0.9556 B( 1-C , 5-H ) : 0.9564 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.582 sec Sum of individual times .... 2.462 sec ( 95.4%) SCF preparation .... 0.524 sec ( 20.3%) Fock matrix formation .... 1.240 sec ( 48.0%) Startup .... 0.020 sec ( 1.6% of F) Split-RI-J .... 0.205 sec ( 16.5% of F) XC integration .... 0.740 sec ( 59.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.037 sec ( 5.1% of XC) Density eval. .... 0.013 sec ( 1.7% of XC) XC-Functional eval. .... 0.029 sec ( 4.0% of XC) XC-Potential eval. .... 0.017 sec ( 2.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.071 sec ( 2.7%) Total Energy calculation .... 0.120 sec ( 4.7%) Population analysis .... 0.004 sec ( 0.2%) Orbital Transformation .... 0.004 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.425 sec ( 16.5%) SOSCF solution .... 0.074 sec ( 2.9%) Finished LeanSCF after 2.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 4.5 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.001908103 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -78.412010829727 ------------------------- -------------------- ************************************************************ * 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 ( 0.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000048234 -0.000001818 -0.000001073 2 C : -0.000047064 0.000003136 0.000001033 3 H : 0.000007075 0.000002718 -0.000000188 4 H : 0.000005388 -0.000004992 -0.000000071 5 H : -0.000007186 -0.000003520 0.000000198 6 H : -0.000006448 0.000004477 0.000000100 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 ... 0.0000692389 RMS gradient ... 0.0000163198 MAX gradient ... 0.0000482344 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.005110939 -0.016425929 0.000047561 2 C : 0.003417885 0.015825744 -0.000233931 3 H : -0.007745806 0.015904391 0.000013993 4 H : -0.010505459 -0.007134908 0.000311114 5 H : 0.004992769 -0.003445216 -0.000078096 6 H : 0.004729672 -0.004724082 -0.000060641 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000038750 0.0000023825 -0.0000038202 Norm of the Cartesian gradient ... 0.0333756715 RMS gradient ... 0.0078667212 MAX gradient ... 0.0164259294 ------- TIMINGS ------- Total SCF gradient time .... 0.126 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.004 sec ( 2.9%) RI-J Coulomb gradient .... 0.050 sec ( 40.1%) XC gradient .... 0.029 sec ( 23.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 6 Number of internal coordinates .... 15 Current Energy .... -78.412010830 Eh Current gradient norm .... 0.033375672 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 .... 0.997369590 Lowest eigenvalues of augmented Hessian: -0.002038247 0.042630680 0.042630680 0.042630680 0.313472071 Length of the computed step .... 0.072674966 The final length of the internal step .... 0.072674966 Converting the step to Cartesian space: Initial RMS(Int)= 0.0187645955 Transforming coordinates: Iter 0: RMS(Cart)= 0.0194662684 RMS(Int)= 1.6224173724 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0074437947 0.0001000000 NO MAX gradient 0.0176355595 0.0003000000 NO RMS step 0.0187645955 0.0020000000 NO MAX step 0.0462380196 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0245 Max(Angles) 1.28 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3327 -0.012631 0.0086 1.3414 2. B(H 2,C 0) 1.0758 -0.017636 0.0245 1.1003 3. B(H 3,C 0) 1.0868 -0.011586 0.0167 1.1035 4. B(H 4,C 1) 1.0926 -0.005378 0.0079 1.1005 5. B(H 5,C 1) 1.1054 0.001481 -0.0023 1.1031 6. A(H 2,C 0,H 3) 117.91 0.002623 -0.47 117.44 7. A(C 1,C 0,H 2) 124.13 0.005453 -0.81 123.32 8. A(C 1,C 0,H 3) 117.96 -0.008076 1.28 119.25 9. A(H 4,C 1,H 5) 120.00 0.006471 -1.18 118.82 10. A(C 0,C 1,H 5) 118.51 -0.007148 1.20 119.71 11. A(C 0,C 1,H 4) 121.49 0.000677 -0.03 121.47 12. D(H 4,C 1,C 0,H 3) -0.00 0.000002 -0.00 -0.00 13. D(H 5,C 1,C 0,H 2) -0.00 -0.000002 0.00 0.00 14. D(H 5,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00 15. D(H 4,C 1,C 0,H 2) 180.00 0.000000 -0.00 180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 3.989 %) Internal coordinates : 0.000 s ( 3.134 %) B/P matrices and projection : 0.000 s (23.362 %) Hessian update/contruction : 0.000 s (15.954 %) Making the step : 0.000 s (21.652 %) Converting the step to Cartesian: 0.000 s ( 5.698 %) Storing new data : 0.000 s ( 4.558 %) Checking convergence : 0.000 s ( 3.989 %) Final printing : 0.000 s (17.094 %) Total time : 0.000 s Time for energy+gradient : 5.343 s Time for complete geometry iter : 5.922 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.665639 -0.040083 -0.014641 C -0.673464 0.032503 0.014894 H 1.219432 -0.990828 -0.017517 H 1.255722 0.892108 -0.037468 H -1.196393 1.000848 0.016895 H -1.270935 -0.894549 0.037838 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.257876 -0.075746 -0.027667 1 C 6.0000 0 12.011 -1.272663 0.061421 0.028145 2 H 1.0000 0 1.008 2.304393 -1.872394 -0.033103 3 H 1.0000 0 1.008 2.372970 1.685841 -0.070804 4 H 1.0000 0 1.008 -2.260855 1.891330 0.031927 5 H 1.0000 0 1.008 -2.401720 -1.690454 0.071504 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.341394350907 0.00000000 0.00000000 H 1 2 0 1.100277753591 123.31743894 0.00000000 H 1 2 3 1.103494229201 119.24663732 179.99794521 H 2 1 3 1.100523433989 121.46686077 179.99991991 H 2 1 3 1.103142794204 119.71370697 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.534867960802 0.00000000 0.00000000 H 1 2 0 2.079223625533 123.31743894 0.00000000 H 1 2 3 2.085301883553 119.24663732 179.99794521 H 2 1 3 2.079687894202 121.46686077 179.99991991 H 2 1 3 2.084637767653 119.71370697 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 ... 6 Number of basis functions ... 48 Number of shells ... 24 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 ... 142 # of shells in Aux-J ... 50 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 = 24 => 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 ... 300 Shell pairs after pre-screening ... 300 Total number of primitive shell pairs ... 1028 Primitive shell pairs kept ... 935 la=0 lb=0: 105 shell pairs la=1 lb=0: 112 shell pairs la=1 lb=1: 36 shell pairs la=2 lb=0: 28 shell pairs la=2 lb=1: 16 shell pairs la=2 lb=2: 3 shell pairs Checking whether 4 symmetric matrices of dimension 48 fit in memory :Max Core in MB = 4096.00 MB in use = 3.59 MB left = 4092.41 MB needed = 0.04 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 33.021832019733 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.085e-03 Time for diagonalization ... 0.000 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 ... 0.004 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 25303 Total number of batches ... 398 Average number of points per batch ... 63 Average number of grid points per atom ... 4217 Grids setup in 0.1 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 8.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 5.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -78.4111389502265013 0.00e+00 8.25e-04 2.25e-03 6.97e-03 0.700 0.6 2 -78.4111965811958385 -5.76e-05 6.95e-04 1.88e-03 4.43e-03 0.700 0.6 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -78.4112340370501784 -3.75e-05 1.66e-03 4.48e-03 2.76e-03 0.2 *** Restarting incremental Fock matrix formation *** 4 -78.4113147500502237 -8.07e-05 5.80e-04 2.51e-03 5.15e-04 0.0 5 -78.4113060262307897 8.72e-06 4.25e-04 1.98e-03 1.59e-03 0.1 6 -78.4113165813233763 -1.06e-05 9.64e-05 3.21e-04 8.17e-05 0.0 7 -78.4113165419731786 3.94e-08 5.16e-05 1.65e-04 1.14e-04 0.0 8 -78.4113166588796844 -1.17e-07 1.00e-05 2.82e-05 6.75e-06 0.5 9 -78.4113166596031306 -7.23e-10 3.96e-06 1.13e-05 4.72e-06 0.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -78.41131665983502 Eh -2133.68040 eV Components: Nuclear Repulsion : 33.02183201973310 Eh 898.56973 eV Electronic Energy : -111.43314867956812 Eh -3032.25013 eV One Electron Energy: -169.55969573777256 Eh -4613.95389 eV Two Electron Energy: 58.12654705820443 Eh 1581.70376 eV Virial components: Potential Energy : -155.80987962339762 Eh -4239.80237 eV Kinetic Energy : 77.39856296356260 Eh 2106.12197 eV Virial Ratio : 2.01308491601775 DFT components: N(Alpha) : 7.999997488679 electrons N(Beta) : 7.999997488679 electrons N(Total) : 15.999994977358 electrons E(X) : -11.628443779831 Eh E(C) : -0.499468053240 Eh E(XC) : -12.127911833071 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.2345e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1311e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.9573e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7608e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.7239e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.2667e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 3 sec Finished LeanSCF after 3.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 4.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.001906541 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -78.413223200530 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000048951 -0.000001823 -0.000001089 2 C : -0.000048930 0.000002839 0.000001078 3 H : 0.000008276 0.000002245 -0.000000210 4 H : 0.000006917 -0.000004171 -0.000000114 5 H : -0.000007933 -0.000003036 0.000000210 6 H : -0.000007281 0.000003946 0.000000124 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 ... 0.0000713003 RMS gradient ... 0.0000168057 MAX gradient ... 0.0000489512 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001214792 -0.008317552 0.000055277 2 C : -0.003757292 0.007328231 0.000011900 3 H : 0.000372796 0.001062112 -0.000019497 4 H : -0.002823441 0.001908533 0.000045083 5 H : 0.001740080 0.000432435 -0.000043284 6 H : 0.003253065 -0.002413759 -0.000049479 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000035330 0.0000032432 -0.0000041233 Norm of the Cartesian gradient ... 0.0130764084 RMS gradient ... 0.0030821390 MAX gradient ... 0.0083175515 ------- TIMINGS ------- Total SCF gradient time .... 0.307 sec Densities .... 0.000 sec ( 0.0%) One electron gradient .... 0.017 sec ( 5.6%) RI-J Coulomb gradient .... 0.148 sec ( 48.0%) XC gradient .... 0.097 sec ( 31.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 6 Number of internal coordinates .... 15 Current Energy .... -78.413223201 Eh Current gradient norm .... 0.013076408 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 .... 0.999264131 Lowest eigenvalues of augmented Hessian: -0.000341397 0.042630677 0.042630680 0.042630680 0.222887863 Length of the computed step .... 0.038384419 The final length of the internal step .... 0.038384419 Converting the step to Cartesian space: Initial RMS(Int)= 0.0099108144 Transforming coordinates: Iter 0: RMS(Cart)= 0.0101510704 RMS(Int)= 2.2943146537 done Storing new coordinates .... done The predicted energy change is .... -0.000170950 Previously predicted energy change .... -0.001024506 Actually observed energy change .... -0.001212371 Ratio of predicted to observed change .... 1.183370873 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0012123708 0.0000050000 NO RMS gradient 0.0023334273 0.0001000000 NO MAX gradient 0.0053306433 0.0003000000 NO RMS step 0.0099108144 0.0020000000 NO MAX step 0.0211968748 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0041 Max(Angles) 1.21 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3414 -0.000946 0.0018 1.3432 2. B(H 2,C 0) 1.1003 -0.000730 0.0041 1.1044 3. B(H 3,C 0) 1.1035 0.000102 0.0017 1.1052 4. B(H 4,C 1) 1.1005 -0.000447 0.0017 1.1023 5. B(H 5,C 1) 1.1031 0.000266 -0.0008 1.1024 6. A(H 2,C 0,H 3) 117.44 0.001774 -0.46 116.98 7. A(C 1,C 0,H 2) 123.32 0.003557 -0.76 122.56 8. A(C 1,C 0,H 3) 119.25 -0.005331 1.21 120.46 9. A(H 4,C 1,H 5) 118.82 0.004013 -1.06 117.76 10. A(C 0,C 1,H 5) 119.71 -0.004414 1.07 120.79 11. A(C 0,C 1,H 4) 121.47 0.000401 -0.02 121.45 12. D(H 4,C 1,C 0,H 3) -0.00 0.000001 -0.00 -0.00 13. D(H 5,C 1,C 0,H 2) 0.00 -0.000001 0.00 0.00 14. D(H 5,C 1,C 0,H 3) -180.00 0.000000 -0.00 -180.00 15. D(H 4,C 1,C 0,H 2) 180.00 -0.000000 0.00 180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 3.609 %) Internal coordinates : 0.000 s ( 2.972 %) B/P matrices and projection : 0.000 s (23.142 %) Hessian update/contruction : 0.000 s (27.601 %) Making the step : 0.000 s (12.314 %) Converting the step to Cartesian: 0.000 s ( 4.034 %) Storing new data : 0.000 s ( 4.246 %) Checking convergence : 0.000 s ( 5.732 %) Final printing : 0.000 s (16.348 %) Total time : 0.000 s Time for energy+gradient : 6.115 s Time for complete geometry iter : 6.752 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.668072 -0.033194 -0.014759 C -0.673392 0.028357 0.014930 H 1.219193 -0.990196 -0.017520 H 1.271070 0.892752 -0.037824 H -1.204853 0.994028 0.017157 H -1.280089 -0.891747 0.038017 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.262473 -0.062728 -0.027891 1 C 6.0000 0 12.011 -1.272526 0.053586 0.028214 2 H 1.0000 0 1.008 2.303940 -1.871198 -0.033109 3 H 1.0000 0 1.008 2.401973 1.687056 -0.071477 4 H 1.0000 0 1.008 -2.276842 1.878440 0.032421 5 H 1.0000 0 1.008 -2.419018 -1.685158 0.071843 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343203438319 0.00000000 0.00000000 H 1 2 0 1.104351768939 122.55868875 0.00000000 H 1 2 3 1.105221380547 120.46112875 179.99632266 H 2 1 3 1.102259905827 121.44780538 180.00018859 H 2 1 3 1.102363663141 120.78799948 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.538286640564 0.00000000 0.00000000 H 1 2 0 2.086922398807 122.55868875 0.00000000 H 1 2 3 2.088565726588 120.46112875 179.99632266 H 2 1 3 2.082969350414 121.44780538 180.00018859 H 2 1 3 2.083165423323 120.78799948 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 ... 6 Number of basis functions ... 48 Number of shells ... 24 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 ... 142 # of shells in Aux-J ... 50 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 = 24 => 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 ... 300 Shell pairs after pre-screening ... 300 Total number of primitive shell pairs ... 1028 Primitive shell pairs kept ... 935 la=0 lb=0: 105 shell pairs la=1 lb=0: 112 shell pairs la=1 lb=1: 36 shell pairs la=2 lb=0: 28 shell pairs la=2 lb=1: 16 shell pairs la=2 lb=2: 3 shell pairs Checking whether 4 symmetric matrices of dimension 48 fit in memory :Max Core in MB = 4096.00 MB in use = 3.59 MB left = 4092.41 MB needed = 0.04 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.962356131826 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.135e-03 Time for diagonalization ... 0.015 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.030 sec Total time needed ... 0.069 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 ... 25303 Total number of batches ... 398 Average number of points per batch ... 63 Average number of grid points per atom ... 4217 Grids setup in 0.1 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: 8.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.6 sec Maximum memory used throughout the entire GUESS-calculation: 5.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -78.4115261942569930 0.00e+00 1.17e-03 2.77e-03 3.24e-04 0.1 *** Restarting incremental Fock matrix formation *** 2 -78.4115554929318535 -2.93e-05 4.15e-04 1.33e-03 3.38e-04 0.0 3 -78.4115564267814591 -9.34e-07 2.34e-04 8.58e-04 3.51e-04 0.0 4 -78.4115565440968396 -1.17e-07 1.85e-04 5.40e-04 3.24e-04 0.0 5 -78.4115570401217212 -4.96e-07 8.77e-05 2.62e-04 1.20e-04 0.0 6 -78.4115571016911872 -6.16e-08 5.44e-05 1.59e-04 7.60e-05 0.1 7 -78.4115571660500166 -6.44e-08 6.67e-06 2.37e-05 5.09e-06 0.1 8 -78.4115571664371203 -3.87e-10 9.14e-07 2.96e-06 7.34e-07 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -78.41155716661066 Eh -2133.68695 eV Components: Nuclear Repulsion : 32.96235613182566 Eh 896.95131 eV Electronic Energy : -111.37391329843632 Eh -3030.63826 eV One Electron Energy: -169.44345473963367 Eh -4610.79081 eV Two Electron Energy: 58.06954144119734 Eh 1580.15256 eV Virial components: Potential Energy : -155.79559341601754 Eh -4239.41362 eV Kinetic Energy : 77.38403624940689 Eh 2105.72668 eV Virial Ratio : 2.01327820267596 DFT components: N(Alpha) : 7.999997578120 electrons N(Beta) : 7.999997578120 electrons N(Total) : 15.999995156241 electrons E(X) : -11.624970333448 Eh E(C) : -0.499259388362 Eh E(XC) : -12.124229721810 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.8710e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9556e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.1412e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7170e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.3397e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.9162e-07 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 1 sec Finished LeanSCF after 1.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 4.6 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.001905846 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -78.413463012868 ------------------------- -------------------- ************************************************************ * 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 ( 0.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000049464 -0.000001812 -0.000001101 2 C : -0.000049600 0.000002446 0.000001097 3 H : 0.000008363 0.000002344 -0.000000213 4 H : 0.000007523 -0.000003683 -0.000000132 5 H : -0.000008077 -0.000002859 0.000000211 6 H : -0.000007673 0.000003564 0.000000137 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 ... 0.0000721747 RMS gradient ... 0.0000170117 MAX gradient ... 0.0000495999 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.001347836 -0.003714260 0.000007320 2 C : -0.004389008 0.002922355 0.000069644 3 H : 0.001185134 -0.001122669 -0.000016239 4 H : -0.000591812 0.002185340 -0.000008877 5 H : 0.000751701 0.000733457 -0.000023713 6 H : 0.001696150 -0.001004222 -0.000028135 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000029050 0.0000039336 -0.0000040612 Norm of the Cartesian gradient ... 0.0074967876 RMS gradient ... 0.0017670098 MAX gradient ... 0.0043890085 ------- TIMINGS ------- Total SCF gradient time .... 0.153 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.005 sec ( 3.2%) RI-J Coulomb gradient .... 0.070 sec ( 46.0%) XC gradient .... 0.040 sec ( 26.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 6 Number of internal coordinates .... 15 Current Energy .... -78.413463013 Eh Current gradient norm .... 0.007496788 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 .... 0.999439084 Lowest eigenvalues of augmented Hessian: -0.000156143 0.042630679 0.042630680 0.042630680 0.125631111 Length of the computed step .... 0.033507864 The final length of the internal step .... 0.033507864 Converting the step to Cartesian space: Initial RMS(Int)= 0.0086516932 Transforming coordinates: Iter 0: RMS(Cart)= 0.0083521196 RMS(Int)= 0.0086527031 done Storing new coordinates .... done The predicted energy change is .... -0.000078159 Previously predicted energy change .... -0.000170950 Actually observed energy change .... -0.000239812 Ratio of predicted to observed change .... 1.402823560 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002398123 0.0000050000 NO RMS gradient 0.0013830795 0.0001000000 NO MAX gradient 0.0026766094 0.0003000000 NO RMS step 0.0086516932 0.0020000000 NO MAX step 0.0191091343 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0015 Max(Angles) 1.09 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3432 0.002061 -0.0011 1.3421 2. B(H 2,C 0) 1.1044 0.001564 -0.0002 1.1041 3. B(H 3,C 0) 1.1052 0.001508 -0.0015 1.1037 4. B(H 4,C 1) 1.1023 0.000280 0.0005 1.1028 5. B(H 5,C 1) 1.1024 -0.000096 -0.0001 1.1022 6. A(H 2,C 0,H 3) 116.98 0.000851 -0.40 116.58 7. A(C 1,C 0,H 2) 122.56 0.001826 -0.70 121.86 8. A(C 1,C 0,H 3) 120.46 -0.002677 1.09 121.56 9. A(H 4,C 1,H 5) 117.76 0.002070 -0.97 116.79 10. A(C 0,C 1,H 5) 120.79 -0.002032 0.92 121.71 11. A(C 0,C 1,H 4) 121.45 -0.000038 0.05 121.50 12. D(H 4,C 1,C 0,H 3) -0.00 -0.000000 -0.00 -0.00 13. D(H 5,C 1,C 0,H 2) 0.00 0.000000 0.00 0.00 14. D(H 5,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00 15. D(H 4,C 1,C 0,H 2) -180.00 0.000000 -0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 3.366 %) Internal coordinates : 0.000 s ( 2.970 %) B/P matrices and projection : 0.000 s (26.733 %) Hessian update/contruction : 0.000 s (20.990 %) Making the step : 0.000 s (17.624 %) Converting the step to Cartesian: 0.000 s ( 3.564 %) Storing new data : 0.000 s ( 3.960 %) Checking convergence : 0.000 s ( 4.752 %) Final printing : 0.000 s (15.842 %) Total time : 0.001 s Time for energy+gradient : 4.191 s Time for complete geometry iter : 4.761 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.669527 -0.026851 -0.014855 C -0.671248 0.025123 0.014913 H 1.215702 -0.986421 -0.017480 H 1.282741 0.890508 -0.038065 H -1.210590 0.986986 0.017358 H -1.286133 -0.889346 0.038130 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.265223 -0.050741 -0.028073 1 C 6.0000 0 12.011 -1.268474 0.047476 0.028182 2 H 1.0000 0 1.008 2.297344 -1.864065 -0.033033 3 H 1.0000 0 1.008 2.424030 1.682815 -0.071933 4 H 1.0000 0 1.008 -2.287683 1.865133 0.032803 5 H 1.0000 0 1.008 -2.430439 -1.680621 0.072056 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.342112165195 0.00000000 0.00000000 H 1 2 0 1.104122962330 121.86260105 0.00000000 H 1 2 3 1.103683352390 121.55600151 179.99600138 H 2 1 3 1.102758259016 121.49501326 180.00010412 H 2 1 3 1.102214786211 121.71168768 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.536224433222 0.00000000 0.00000000 H 1 2 0 2.086490016978 121.86260105 0.00000000 H 1 2 3 2.085659274585 121.55600151 179.99600138 H 2 1 3 2.083911101460 121.49501326 180.00010412 H 2 1 3 2.082884086697 121.71168768 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 ... 6 Number of basis functions ... 48 Number of shells ... 24 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 ... 142 # of shells in Aux-J ... 50 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 = 24 => 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 ... 300 Shell pairs after pre-screening ... 300 Total number of primitive shell pairs ... 1028 Primitive shell pairs kept ... 935 la=0 lb=0: 105 shell pairs la=1 lb=0: 112 shell pairs la=1 lb=1: 36 shell pairs la=2 lb=0: 28 shell pairs la=2 lb=1: 16 shell pairs la=2 lb=2: 3 shell pairs Checking whether 4 symmetric matrices of dimension 48 fit in memory :Max Core in MB = 4096.00 MB in use = 3.59 MB left = 4092.41 MB needed = 0.04 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.971263053835 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.131e-03 Time for diagonalization ... 0.000 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 ... 0.001 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 ... 25304 Total number of batches ... 398 Average number of points per batch ... 63 Average number of grid points per atom ... 4217 Grids setup in 0.1 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 8.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.4 sec Maximum memory used throughout the entire GUESS-calculation: 5.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -78.4116241545371793 0.00e+00 9.77e-04 2.42e-03 2.82e-04 0.0 *** Restarting incremental Fock matrix formation *** 2 -78.4116457903858617 -2.16e-05 3.69e-04 1.20e-03 2.83e-04 0.0 3 -78.4116464511150895 -6.61e-07 2.26e-04 8.45e-04 3.71e-04 0.0 4 -78.4116465146468045 -6.35e-08 1.82e-04 5.77e-04 2.90e-04 0.0 5 -78.4116470326419517 -5.18e-07 5.82e-05 1.65e-04 7.29e-05 0.0 6 -78.4116470394775149 -6.84e-09 3.64e-05 9.00e-05 6.79e-05 0.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -78.41164707878859 Eh -2133.68939 eV Components: Nuclear Repulsion : 32.97126305383509 Eh 897.19368 eV Electronic Energy : -111.38291013262366 Eh -3030.88307 eV One Electron Energy: -169.45904819665552 Eh -4611.21513 eV Two Electron Energy: 58.07613806403184 Eh 1580.33206 eV Virial components: Potential Energy : -155.79904983840765 Eh -4239.50768 eV Kinetic Energy : 77.38740275961905 Eh 2105.81829 eV Virial Ratio : 2.01323528484799 DFT components: N(Alpha) : 7.999997734704 electrons N(Beta) : 7.999997734704 electrons N(Total) : 15.999995469408 electrons E(X) : -11.625905162781 Eh E(C) : -0.499292219658 Eh E(XC) : -12.125197382439 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.8356e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.9997e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6380e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6904e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.7856e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.9224e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 0 sec Finished LeanSCF after 0.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 4.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.001905570 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -78.413552648987 ------------------------- -------------------- ************************************************************ * 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 ( 0.0 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000049805 -0.000001819 -0.000001108 2 C : -0.000049885 0.000002052 0.000001108 3 H : 0.000008183 0.000002562 -0.000000211 4 H : 0.000007842 -0.000003320 -0.000000143 5 H : -0.000008059 -0.000002744 0.000000210 6 H : -0.000007886 0.000003269 0.000000145 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 ... 0.0000725989 RMS gradient ... 0.0000171117 MAX gradient ... 0.0000498852 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000667365 -0.000002379 -0.000014665 2 C : -0.001980480 -0.000186300 0.000046391 3 H : 0.000603876 -0.000902560 -0.000005428 4 H : 0.000250726 0.000741355 -0.000013494 5 H : 0.000216295 0.000366278 -0.000007753 6 H : 0.000242219 -0.000016393 -0.000005052 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : 0.0000022505 0.0000045833 -0.0000059178 Norm of the Cartesian gradient ... 0.0025370631 RMS gradient ... 0.0005979915 MAX gradient ... 0.0019804805 ------- TIMINGS ------- Total SCF gradient time .... 0.141 sec Densities .... 0.000 sec ( 0.1%) One electron gradient .... 0.004 sec ( 2.9%) RI-J Coulomb gradient .... 0.058 sec ( 41.4%) XC gradient .... 0.038 sec ( 27.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 6 Number of internal coordinates .... 15 Current Energy .... -78.413552649 Eh Current gradient norm .... 0.002537063 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 .... 0.999978455 Lowest eigenvalues of augmented Hessian: -0.000010570 0.042630680 0.042630680 0.042630682 0.115764866 Length of the computed step .... 0.006564460 The final length of the internal step .... 0.006564460 Converting the step to Cartesian space: Initial RMS(Int)= 0.0016949364 Transforming coordinates: Iter 0: RMS(Cart)= 0.0016481796 RMS(Int)= 0.0016948573 done Storing new coordinates .... done The predicted energy change is .... -0.000005285 Previously predicted energy change .... -0.000078159 Actually observed energy change .... -0.000089636 Ratio of predicted to observed change .... 1.146842723 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000896361 0.0000050000 NO RMS gradient 0.0005548920 0.0001000000 NO MAX gradient 0.0015275300 0.0003000000 NO RMS step 0.0016949364 0.0020000000 YES MAX step 0.0032170952 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0012 Max(Angles) 0.18 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3421 0.001528 -0.0011 1.3410 2. B(H 2,C 0) 1.1041 0.001083 -0.0012 1.1029 3. B(H 3,C 0) 1.1037 0.000756 -0.0010 1.1027 4. B(H 4,C 1) 1.1028 0.000214 -0.0002 1.1026 5. B(H 5,C 1) 1.1022 -0.000121 0.0002 1.1024 6. A(H 2,C 0,H 3) 116.58 0.000087 -0.06 116.52 7. A(C 1,C 0,H 2) 121.86 0.000251 -0.11 121.75 8. A(C 1,C 0,H 3) 121.56 -0.000338 0.17 121.73 9. A(H 4,C 1,H 5) 116.79 0.000401 -0.18 116.61 10. A(C 0,C 1,H 5) 121.71 -0.000037 0.11 121.82 11. A(C 0,C 1,H 4) 121.50 -0.000364 0.07 121.57 12. D(H 4,C 1,C 0,H 3) -0.00 -0.000000 0.00 -0.00 13. D(H 5,C 1,C 0,H 2) 0.00 0.000000 -0.00 0.00 14. D(H 5,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00 15. D(H 4,C 1,C 0,H 2) -180.00 0.000000 -0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 3.989 %) Internal coordinates : 0.000 s ( 2.926 %) B/P matrices and projection : 0.000 s (31.915 %) Hessian update/contruction : 0.000 s (23.138 %) Making the step : 0.000 s (11.436 %) Converting the step to Cartesian: 0.000 s ( 3.989 %) Storing new data : 0.000 s ( 3.723 %) Checking convergence : 0.000 s ( 5.851 %) Final printing : 0.000 s (13.032 %) Total time : 0.000 s Time for energy+gradient : 2.855 s Time for complete geometry iter : 3.487 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.669563 -0.025862 -0.014868 C -0.670180 0.024969 0.014891 H 1.214011 -0.985017 -0.017456 H 1.284243 0.889307 -0.038087 H -1.211488 0.985553 0.017393 H -1.286149 -0.888952 0.038126 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.265291 -0.048873 -0.028096 1 C 6.0000 0 12.011 -1.266456 0.047185 0.028141 2 H 1.0000 0 1.008 2.294148 -1.861413 -0.032986 3 H 1.0000 0 1.008 2.426867 1.680548 -0.071974 4 H 1.0000 0 1.008 -2.289381 1.862426 0.032869 5 H 1.0000 0 1.008 -2.430469 -1.679875 0.072048 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.341037108487 0.00000000 0.00000000 H 1 2 0 1.102908814571 121.74815726 0.00000000 H 1 2 3 1.102681257417 121.72962304 179.99635160 H 2 1 3 1.102607344042 121.56957765 180.00003309 H 2 1 3 1.102365336287 121.82144927 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.534192870465 0.00000000 0.00000000 H 1 2 0 2.084195610227 121.74815726 0.00000000 H 1 2 3 2.083765589527 121.72962304 179.99635160 H 2 1 3 2.083625913491 121.56957765 180.00003309 H 2 1 3 2.083168585110 121.82144927 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 ... 6 Number of basis functions ... 48 Number of shells ... 24 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 ... 142 # of shells in Aux-J ... 50 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 = 24 => 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 ... 300 Shell pairs after pre-screening ... 300 Total number of primitive shell pairs ... 1028 Primitive shell pairs kept ... 935 la=0 lb=0: 105 shell pairs la=1 lb=0: 112 shell pairs la=1 lb=1: 36 shell pairs la=2 lb=0: 28 shell pairs la=2 lb=1: 16 shell pairs la=2 lb=2: 3 shell pairs Checking whether 4 symmetric matrices of dimension 48 fit in memory :Max Core in MB = 4096.00 MB in use = 3.59 MB left = 4092.41 MB needed = 0.04 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.991371231165 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.116e-03 Time for diagonalization ... 0.000 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 ... 0.001 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 ... 25303 Total number of batches ... 398 Average number of points per batch ... 63 Average number of grid points per atom ... 4217 Grids setup in 0.1 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 0.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 8.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 5.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -78.4116519683474564 0.00e+00 2.18e-04 5.32e-04 5.36e-05 0.4 *** Restarting incremental Fock matrix formation *** 2 -78.4116531456868273 -1.18e-06 1.38e-04 5.12e-04 9.22e-05 0.0 3 -78.4116529176291976 2.28e-07 8.38e-05 4.03e-04 2.66e-04 0.0 4 -78.4116532568897071 -3.39e-07 5.28e-05 1.73e-04 4.41e-05 0.2 5 -78.4116532329633316 2.39e-08 3.16e-05 1.01e-04 7.07e-05 0.0 6 -78.4116532774454384 -4.45e-08 7.74e-07 1.76e-06 5.62e-07 0.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -78.41165327736434 Eh -2133.68956 eV Components: Nuclear Repulsion : 32.99137123116486 Eh 897.74085 eV Electronic Energy : -111.40302450852920 Eh -3031.43041 eV One Electron Energy: -169.49763556763193 Eh -4612.26515 eV Two Electron Energy: 58.09461105910274 Eh 1580.83474 eV Virial components: Potential Energy : -155.80443241544839 Eh -4239.65415 eV Kinetic Energy : 77.39277913808404 Eh 2105.96459 eV Virial Ratio : 2.01316497676692 DFT components: N(Alpha) : 7.999997778526 electrons N(Beta) : 7.999997778526 electrons N(Total) : 15.999995557051 electrons E(X) : -11.627241255906 Eh E(C) : -0.499361710011 Eh E(XC) : -12.126602965918 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.4482e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7583e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.7410e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 4.2930e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.6218e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.9255e-07 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 2 sec Finished LeanSCF after 2.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 4.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- Dispersion correction -0.001905637 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -78.413558914494 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) XC gradient ... done ( 0.1 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- 1 C : 0.000049827 -0.000001846 -0.000001109 2 C : -0.000049842 0.000001966 0.000001108 3 H : 0.000008077 0.000002637 -0.000000209 4 H : 0.000007831 -0.000003280 -0.000000143 5 H : -0.000008025 -0.000002720 0.000000209 6 H : -0.000007867 0.000003243 0.000000145 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 ... 0.0000725626 RMS gradient ... 0.0000171032 MAX gradient ... 0.0000498424 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000178625 0.000305858 -0.000007150 2 C : -0.000542453 -0.000391958 0.000016286 3 H : 0.000127996 -0.000213561 -0.000001533 4 H : 0.000088152 0.000098519 -0.000003205 5 H : 0.000152495 0.000148650 -0.000004169 6 H : -0.000004814 0.000052493 -0.000000228 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : 0.0000022053 0.0000046833 -0.0000030104 Norm of the Cartesian gradient ... 0.0008374290 RMS gradient ... 0.0001973839 MAX gradient ... 0.0005424534 ------- TIMINGS ------- Total SCF gradient time .... 0.255 sec Densities .... 0.011 sec ( 4.3%) One electron gradient .... 0.033 sec ( 12.9%) RI-J Coulomb gradient .... 0.116 sec ( 45.7%) XC gradient .... 0.058 sec ( 22.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 6 Number of internal coordinates .... 15 Current Energy .... -78.413558914 Eh Current gradient norm .... 0.000837429 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 .... 0.999998320 Lowest eigenvalues of augmented Hessian: -0.000001059 0.042630673 0.042630680 0.042630680 0.121236020 Length of the computed step .... 0.001832880 The final length of the internal step .... 0.001832880 Converting the step to Cartesian space: Initial RMS(Int)= 0.0004732477 Transforming coordinates: Iter 0: RMS(Cart)= 0.0005147988 RMS(Int)= 0.0004732358 done Storing new coordinates .... done The predicted energy change is .... -0.000000530 Previously predicted energy change .... -0.000005285 Actually observed energy change .... -0.000006266 Ratio of predicted to observed change .... 1.185527621 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000062655 0.0000050000 NO RMS gradient 0.0001591368 0.0001000000 NO MAX gradient 0.0003874235 0.0003000000 NO RMS step 0.0004732477 0.0020000000 YES MAX step 0.0011396359 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0004 Max(Angles) 0.07 Max(Dihed) 0.00 Max(Improp) 0.00 --------------------------------------------------------------------- The step convergence is overachieved with reasonable convergence on the gradient Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3410 0.000387 -0.0004 1.3407 2. B(H 2,C 0) 1.1029 0.000249 -0.0004 1.1025 3. B(H 3,C 0) 1.1027 0.000131 -0.0002 1.1024 4. B(H 4,C 1) 1.1026 0.000055 -0.0001 1.1025 5. B(H 5,C 1) 1.1024 -0.000041 0.0001 1.1024 6. A(H 2,C 0,H 3) 116.52 -0.000017 0.00 116.52 7. A(C 1,C 0,H 2) 121.75 -0.000004 -0.01 121.74 8. A(C 1,C 0,H 3) 121.73 0.000021 0.01 121.74 9. A(H 4,C 1,H 5) 116.61 0.000120 -0.04 116.57 10. A(C 0,C 1,H 5) 121.82 0.000189 -0.03 121.79 11. A(C 0,C 1,H 4) 121.57 -0.000309 0.07 121.63 12. D(H 4,C 1,C 0,H 3) -0.00 -0.000000 0.00 -0.00 13. D(H 5,C 1,C 0,H 2) 0.00 0.000000 -0.00 0.00 14. D(H 5,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00 15. D(H 4,C 1,C 0,H 2) -180.00 0.000000 -0.00 -180.00 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.000 s ( 3.271 %) Internal coordinates : 0.000 s ( 2.492 %) B/P matrices and projection : 0.000 s (23.364 %) Hessian update/contruction : 0.000 s (19.626 %) Making the step : 0.000 s (16.822 %) Converting the step to Cartesian: 0.000 s ( 6.386 %) Storing new data : 0.000 s ( 4.984 %) Checking convergence : 0.000 s ( 6.698 %) Final printing : 0.000 s (16.355 %) Total time : 0.001 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 5 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 0.669546 -0.025845 -0.014868 C -0.669828 0.025287 0.014881 H 1.213458 -0.984808 -0.017445 H 1.284394 0.888921 -0.038086 H -1.211962 0.985303 0.017406 H -1.285608 -0.888858 0.038113 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.265258 -0.048839 -0.028097 1 C 6.0000 0 12.011 -1.265791 0.047785 0.028121 2 H 1.0000 0 1.008 2.293103 -1.861018 -0.032966 3 H 1.0000 0 1.008 2.427153 1.679818 -0.071972 4 H 1.0000 0 1.008 -2.290276 1.861952 0.032893 5 H 1.0000 0 1.008 -2.429447 -1.679699 0.072023 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.340678957281 0.00000000 0.00000000 H 1 2 0 1.102478534957 121.74225720 0.00000000 H 1 2 3 1.102440020586 121.73520873 179.99654441 H 2 1 3 1.102518418334 121.63487398 180.00000858 H 2 1 3 1.102445453956 121.79341011 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.533516062772 0.00000000 0.00000000 H 1 2 0 2.083382499595 121.74225720 0.00000000 H 1 2 3 2.083309717982 121.73520873 179.99654441 H 2 1 3 2.083457868254 121.63487398 180.00000858 H 2 1 3 2.083319985563 121.79341011 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 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H 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 2H basis set group => 2 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H 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 ... 6 Number of basis functions ... 48 Number of shells ... 24 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 ... 142 # of shells in Aux-J ... 50 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 = 24 => 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 ... 300 Shell pairs after pre-screening ... 300 Total number of primitive shell pairs ... 1028 Primitive shell pairs kept ... 935 la=0 lb=0: 105 shell pairs la=1 lb=0: 112 shell pairs la=1 lb=1: 36 shell pairs la=2 lb=0: 28 shell pairs la=2 lb=1: 16 shell pairs la=2 lb=2: 3 shell pairs Checking whether 4 symmetric matrices of dimension 48 fit in memory :Max Core in MB = 4096.00 MB in use = 3.59 MB left = 4092.41 MB needed = 0.04 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.998205627563 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.110e-03 Time for diagonalization ... 0.000 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 ... 0.001 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 ... 25303 Total number of batches ... 398 Average number of points per batch ... 63 Average number of grid points per atom ... 4217 Grids setup in 0.1 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: 8.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 142 General Settings: Integral files IntName .... orca Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 16 Basis Dimension Dim .... 48 Nuclear Repulsion ENuc .... 32.9982056276 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** Finished Guess after 0.5 sec Maximum memory used throughout the entire GUESS-calculation: 5.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -78.4116537705938157 0.00e+00 7.36e-05 1.54e-04 1.71e-05 0.6 *** Restarting incremental Fock matrix formation *** 2 -78.4116538964015888 -1.26e-07 4.36e-05 1.55e-04 2.74e-05 0.1 3 -78.4116538769422391 1.95e-08 2.58e-05 1.24e-04 7.90e-05 0.2 4 -78.4116539078126209 -3.09e-08 1.75e-05 5.76e-05 1.56e-05 0.1 5 -78.4116539055311392 2.28e-09 1.05e-05 3.38e-05 2.33e-05 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 5 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -78.41165391014019 Eh -2133.68958 eV Components: Nuclear Repulsion : 32.99820562756315 Eh 897.92682 eV Electronic Energy : -111.40985953770334 Eh -3031.61640 eV One Electron Energy: -169.51081785135455 Eh -4612.62386 eV Two Electron Energy: 58.10095831365120 Eh 1581.00745 eV Virial components: Potential Energy : -155.80619636129853 Eh -4239.70215 eV Kinetic Energy : 77.39454245115833 Eh 2106.01257 eV Virial Ratio : 2.01314190157043 DFT components: N(Alpha) : 7.999997790404 electrons N(Beta) : 7.999997790404 electrons N(Total) : 15.999995580809 electrons E(X) : -11.627673335064 Eh E(C) : -0.499384849379 Eh E(XC) : -12.127058184443 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.2815e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3811e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0467e-05 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4067e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3301e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7266e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.900454 -269.4051 1 2.0000 -9.900029 -269.3935 2 2.0000 -0.675452 -18.3800 3 2.0000 -0.510397 -13.8886 4 2.0000 -0.412412 -11.2223 5 2.0000 -0.367973 -10.0131 6 2.0000 -0.307047 -8.3552 7 2.0000 -0.241630 -6.5751 8 0.0000 -0.028584 -0.7778 9 0.0000 0.061986 1.6867 10 0.0000 0.078518 2.1366 11 0.0000 0.091991 2.5032 12 0.0000 0.165494 4.5033 13 0.0000 0.290394 7.9020 14 0.0000 0.367607 10.0031 15 0.0000 0.396248 10.7825 16 0.0000 0.412226 11.2172 17 0.0000 0.453996 12.3538 18 0.0000 0.503923 13.7124 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.083293 1 C : -0.083144 2 H : 0.041583 3 H : 0.041605 4 H : 0.041589 5 H : 0.041659 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.147818 s : 3.147818 pz : 0.985749 p : 2.912046 px : 0.978540 py : 0.947757 dz2 : 0.001403 d : 0.023429 dxz : 0.004595 dyz : 0.000013 dx2y2 : 0.006084 dxy : 0.011333 1 C s : 3.147781 s : 3.147781 pz : 0.985771 p : 2.911935 px : 0.978563 py : 0.947601 dz2 : 0.001403 d : 0.023428 dxz : 0.004597 dyz : 0.000013 dx2y2 : 0.006094 dxy : 0.011321 2 H s : 0.935542 s : 0.935542 pz : 0.004813 p : 0.022875 px : 0.006493 py : 0.011569 3 H s : 0.935519 s : 0.935519 pz : 0.004818 p : 0.022876 px : 0.007128 py : 0.010930 4 H s : 0.935536 s : 0.935536 pz : 0.004815 p : 0.022875 px : 0.006481 py : 0.011579 5 H s : 0.935466 s : 0.935466 pz : 0.004817 p : 0.022875 px : 0.007136 py : 0.010922 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.058445 1 C : -0.058460 2 H : 0.029187 3 H : 0.029230 4 H : 0.029245 5 H : 0.029242 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.903273 s : 2.903273 pz : 0.963065 p : 3.090274 px : 1.082345 py : 1.044865 dz2 : 0.004175 d : 0.064898 dxz : 0.009431 dyz : 0.000032 dx2y2 : 0.019659 dxy : 0.031602 1 C s : 2.903286 s : 2.903286 pz : 0.963088 p : 3.090282 px : 1.082386 py : 1.044808 dz2 : 0.004175 d : 0.064893 dxz : 0.009430 dyz : 0.000031 dx2y2 : 0.019683 dxy : 0.031573 2 H s : 0.904936 s : 0.904936 pz : 0.013773 p : 0.065877 px : 0.017109 py : 0.034995 3 H s : 0.904888 s : 0.904888 pz : 0.013790 p : 0.065881 px : 0.019131 py : 0.032961 4 H s : 0.904885 s : 0.904885 pz : 0.013778 p : 0.065870 px : 0.017058 py : 0.035034 5 H s : 0.904872 s : 0.904872 pz : 0.013786 p : 0.065886 px : 0.019162 py : 0.032938 ***************************** * 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 6.0833 6.0000 -0.0833 4.0115 4.0115 0.0000 1 C 6.0831 6.0000 -0.0831 4.0114 4.0114 0.0000 2 H 0.9584 1.0000 0.0416 0.9741 0.9741 0.0000 3 H 0.9584 1.0000 0.0416 0.9741 0.9741 0.0000 4 H 0.9584 1.0000 0.0416 0.9741 0.9741 -0.0000 5 H 0.9583 1.0000 0.0417 0.9741 0.9741 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0837 B( 0-C , 2-H ) : 0.9569 B( 0-C , 3-H ) : 0.9568 B( 1-C , 4-H ) : 0.9567 B( 1-C , 5-H ) : 0.9569 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 2 sec Total time .... 2.906 sec Sum of individual times .... 2.043 sec ( 70.3%) SCF preparation .... 0.709 sec ( 24.4%) Fock matrix formation .... 0.664 sec ( 22.8%) Startup .... 0.006 sec ( 0.9% of F) Split-RI-J .... 0.181 sec ( 27.3% of F) XC integration .... 0.790 sec (119.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.015 sec ( 2.0% of XC) Density eval. .... 0.006 sec ( 0.7% of XC) XC-Functional eval. .... 0.006 sec ( 0.7% of XC) XC-Potential eval. .... 0.007 sec ( 0.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.084 sec ( 2.9%) Total Energy calculation .... 0.002 sec ( 0.1%) Population analysis .... 0.101 sec ( 3.5%) Orbital Transformation .... 0.132 sec ( 4.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.005 sec ( 0.2%) SOSCF solution .... 0.346 sec ( 11.9%) Finished LeanSCF after 2.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 4.7 MB ------------------------------------------------------------------------------- DFT DISPERSION CORRECTION DFTD4 V3.4.0 ------------------------------------------------------------------------------- The PBE functional is recognized Active option DFTDOPT ... 5 ------------------------- ---------------- Dispersion correction -0.001905673 ------------------------- ---------------- ------------------------- -------------------- FINAL SINGLE POINT ENERGY -78.413559582731 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca.gbw Number of atoms ... 6 Number of basis functions ... 48 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 ... -0.000209 -0.000414 0.000009 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 : -78.4116539101401884 Eh Basis : AO X Y Z Electronic contribution: -0.000599138 -0.001244884 0.000026368 Nuclear contribution : 0.000679721 0.001344071 -0.000029296 ----------------------------------------- Total Dipole Moment : 0.000080583 0.000099187 -0.000002928 ----------------------------------------- Magnitude (a.u.) : 0.000127829 Magnitude (Debye) : 0.000324915 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 4.754705 0.986097 0.816715 Rotational constants in MHz : 142542.468065 29562.444047 24484.505908 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000077 -0.000102 -0.000000 x,y,z [Debye]: 0.000195 -0.000260 -0.000000 Dipole moment calculation done in 0.0 sec Maximum memory used throughout the entire PROP-calculation: 3.9 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 ... 28.620 sec (= 0.477 min) Startup calculation ... 4.907 sec (= 0.082 min) 17.1 % SCF iterations ... 18.569 sec (= 0.309 min) 64.9 % Property calculations ... 0.660 sec (= 0.011 min) 2.3 % SCF Gradient evaluation ... 4.477 sec (= 0.075 min) 15.6 % Geometry relaxation ... 0.007 sec (= 0.000 min) 0.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 32 seconds 503 msec